Entering Link 1 = C:\G98W\l1.exe PID= 276. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983 Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 98, Revision A.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998. ******************************************** Gaussian 98: x86-Win32-G98RevA.3 2-Sep-1998 03-Jul-2001 ******************************************** %chk=RuH2O ------------------------------------------------- #P B3LYP/LANL2DZ Test Opt SCF=(MaxCycle=100) Freq ------------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5/2; 3/5=6,6=3,11=2,16=1,25=1,30=1/1,2,3; 4/11=1/1; 5/5=2,7=100,38=4,42=-5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1/1,2,3; 4/5=5,11=1,16=2/1; 5/5=2,7=100,38=4,42=-5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Tue Jul 03 18:04:55 2001, MaxMem= 0 cpu: 2.0 (Enter C:\G98W\l101.exe) ---------------- Ru(NH3)5(H2O) 2+ ---------------- Symbolic Z-matrix: Charge = 2 Multiplicity = 1 H 2.4266 -0.37534 0.19957 O 2.98706 0.23581 -0.44454 H 2.41481 0.85351 -1.07181 Ru 5.11126 0.26042 -0.47958 N 5.1364 2.46835 -0.47099 N 7.3249 0.30187 -0.51704 N 5.13387 0.21649 -2.68761 N 5.21009 -1.9464 -0.50043 N 5.21464 0.30589 1.7272 H 5.81266 2.83498 0.20988 H 7.69789 0.56038 -1.43892 H 5.38447 1.11937 -3.10906 H 4.30887 -2.36686 -0.75403 H 5.50306 -0.59149 2.13533 H 4.22329 2.86278 -0.21747 H 7.74046 -0.60596 -0.27455 H 4.22372 -0.05651 -3.07582 H 5.49405 -2.35203 0.39967 H 4.31468 0.56106 2.14943 H 5.89284 -2.27939 -1.19262 H 5.89778 0.99923 2.05622 H 7.71559 0.9804 0.14825 H 5.40123 2.87015 -1.37856 H 5.81828 -0.46422 -3.04013 Leave Link 101 at Tue Jul 03 18:04:56 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.05 estimate D2E/DX2 ! ! R2 R(2,3) 1.05 estimate D2E/DX2 ! ! R3 R(2,4) 2.1246 estimate D2E/DX2 ! ! R4 R(4,5) 2.2081 estimate D2E/DX2 ! ! R5 R(4,6) 2.2143 estimate D2E/DX2 ! ! R6 R(4,7) 2.2086 estimate D2E/DX2 ! ! R7 R(4,8) 2.2091 estimate D2E/DX2 ! ! R8 R(4,9) 2.2097 estimate D2E/DX2 ! ! R9 R(5,10) 1.0273 estimate D2E/DX2 ! ! R10 R(5,15) 1.0265 estimate D2E/DX2 ! ! R11 R(5,23) 1.0273 estimate D2E/DX2 ! ! R12 R(6,11) 1.0275 estimate D2E/DX2 ! ! R13 R(6,16) 1.0274 estimate D2E/DX2 ! ! R14 R(6,22) 1.0274 estimate D2E/DX2 ! ! R15 R(7,12) 1.0274 estimate D2E/DX2 ! ! R16 R(7,17) 1.0265 estimate D2E/DX2 ! ! R17 R(7,24) 1.0276 estimate D2E/DX2 ! ! R18 R(8,13) 1.0263 estimate D2E/DX2 ! ! R19 R(8,18) 1.0273 estimate D2E/DX2 ! ! R20 R(8,20) 1.0277 estimate D2E/DX2 ! ! R21 R(9,14) 1.0272 estimate D2E/DX2 ! ! R22 R(9,19) 1.0263 estimate D2E/DX2 ! ! R23 R(9,21) 1.0275 estimate D2E/DX2 ! ! A1 A(1,2,3) 114.7068 estimate D2E/DX2 ! ! A2 A(1,2,4) 123.4029 estimate D2E/DX2 ! ! A3 A(3,2,4) 121.8856 estimate D2E/DX2 ! ! A4 A(2,4,5) 91.3123 estimate D2E/DX2 ! ! A5 A(2,4,7) 91.5181 estimate D2E/DX2 ! ! A6 A(2,4,8) 91.909 estimate D2E/DX2 ! ! A7 A(2,4,9) 91.7503 estimate D2E/DX2 ! ! A8 A(5,4,6) 88.279 estimate D2E/DX2 ! ! A9 A(5,4,7) 91.3559 estimate D2E/DX2 ! ! A10 A(5,4,9) 88.5678 estimate D2E/DX2 ! ! A11 A(6,4,7) 88.4658 estimate D2E/DX2 ! ! A12 A(6,4,8) 88.4996 estimate D2E/DX2 ! ! A13 A(6,4,9) 88.2659 estimate D2E/DX2 ! ! A14 A(7,4,8) 88.2944 estimate D2E/DX2 ! ! A15 A(8,4,9) 91.5981 estimate D2E/DX2 ! ! A16 A(4,5,10) 111.5269 estimate D2E/DX2 ! ! A17 A(4,5,15) 112.0285 estimate D2E/DX2 ! ! A18 A(4,5,23) 112.9923 estimate D2E/DX2 ! ! A19 A(10,5,15) 106.5447 estimate D2E/DX2 ! ! A20 A(10,5,23) 106.0369 estimate D2E/DX2 ! ! A21 A(15,5,23) 107.2921 estimate D2E/DX2 ! ! A22 A(4,6,11) 112.5053 estimate D2E/DX2 ! ! A23 A(4,6,16) 112.5691 estimate D2E/DX2 ! ! A24 A(4,6,22) 112.4291 estimate D2E/DX2 ! ! A25 A(11,6,16) 106.6918 estimate D2E/DX2 ! ! A26 A(11,6,22) 106.0671 estimate D2E/DX2 ! ! A27 A(16,6,22) 106.0752 estimate D2E/DX2 ! ! A28 A(4,7,12) 113.273 estimate D2E/DX2 ! ! A29 A(4,7,17) 111.9825 estimate D2E/DX2 ! ! A30 A(4,7,24) 111.2811 estimate D2E/DX2 ! ! A31 A(12,7,17) 107.1489 estimate D2E/DX2 ! ! A32 A(12,7,24) 106.1971 estimate D2E/DX2 ! ! A33 A(17,7,24) 106.5364 estimate D2E/DX2 ! ! A34 A(4,8,13) 111.8577 estimate D2E/DX2 ! ! A35 A(4,8,18) 113.4865 estimate D2E/DX2 ! ! A36 A(4,8,20) 111.0852 estimate D2E/DX2 ! ! A37 A(13,8,18) 107.3054 estimate D2E/DX2 ! ! A38 A(13,8,20) 106.5114 estimate D2E/DX2 ! ! A39 A(18,8,20) 106.1746 estimate D2E/DX2 ! ! A40 A(4,9,14) 113.0778 estimate D2E/DX2 ! ! A41 A(4,9,19) 112.0217 estimate D2E/DX2 ! ! A42 A(4,9,21) 111.3955 estimate D2E/DX2 ! ! A43 A(14,9,19) 107.456 estimate D2E/DX2 ! ! A44 A(14,9,21) 105.9989 estimate D2E/DX2 ! ! A45 A(19,9,21) 106.4698 estimate D2E/DX2 ! ! A46 L(2,4,6,5,-2) 180.0261 estimate D2E/DX2 ! ! A47 L(5,4,8,2,-2) 179.735 estimate D2E/DX2 ! ! A48 L(7,4,9,2,-2) 180.0017 estimate D2E/DX2 ! ! D1 D(1,2,4,5) -133.3665 estimate D2E/DX2 ! ! D2 D(1,2,4,7) 135.242 estimate D2E/DX2 ! ! D3 D(1,2,4,8) 46.8985 estimate D2E/DX2 ! ! D4 D(1,2,4,9) -44.7596 estimate D2E/DX2 ! ! D5 D(3,2,4,5) 45.7998 estimate D2E/DX2 ! ! D6 D(3,2,4,7) -45.5917 estimate D2E/DX2 ! ! D7 D(3,2,4,8) -133.9352 estimate D2E/DX2 ! ! D8 D(3,2,4,9) 134.4066 estimate D2E/DX2 ! ! D9 D(1,2,6,11) 151.9171 estimate D2E/DX2 ! ! D10 D(1,2,6,16) 31.2316 estimate D2E/DX2 ! ! D11 D(1,2,6,22) -88.546 estimate D2E/DX2 ! ! D12 D(3,2,6,11) -29.0979 estimate D2E/DX2 ! ! D13 D(3,2,6,16) -149.7834 estimate D2E/DX2 ! ! D14 D(3,2,6,22) 90.4389 estimate D2E/DX2 ! ! D15 D(2,4,5,10) 133.7373 estimate D2E/DX2 ! ! D16 D(2,4,5,15) 14.4085 estimate D2E/DX2 ! ! D17 D(2,4,5,23) -106.924 estimate D2E/DX2 ! ! D18 D(6,4,5,10) -46.2888 estimate D2E/DX2 ! ! D19 D(6,4,5,15) -165.6176 estimate D2E/DX2 ! ! D20 D(6,4,5,23) 73.0499 estimate D2E/DX2 ! ! D21 D(7,4,5,10) -134.7126 estimate D2E/DX2 ! ! D22 D(7,4,5,15) 105.9585 estimate D2E/DX2 ! ! D23 D(7,4,5,23) -15.3739 estimate D2E/DX2 ! ! D24 D(9,4,5,10) 42.0189 estimate D2E/DX2 ! ! D25 D(9,4,5,15) -77.31 estimate D2E/DX2 ! ! D26 D(9,4,5,23) 161.3576 estimate D2E/DX2 ! ! D27 D(10,5,8,13) 150.6043 estimate D2E/DX2 ! ! D28 D(10,5,8,18) 28.0943 estimate D2E/DX2 ! ! D29 D(10,5,8,20) -90.3758 estimate D2E/DX2 ! ! D30 D(15,5,8,13) 30.9101 estimate D2E/DX2 ! ! D31 D(15,5,8,18) -91.6 estimate D2E/DX2 ! ! D32 D(15,5,8,20) 149.93 estimate D2E/DX2 ! ! D33 D(23,5,8,13) -91.1647 estimate D2E/DX2 ! ! D34 D(23,5,8,18) 146.3252 estimate D2E/DX2 ! ! D35 D(23,5,8,20) 27.8552 estimate D2E/DX2 ! ! D36 D(5,4,6,11) -74.89 estimate D2E/DX2 ! ! D37 D(5,4,6,16) 164.5202 estimate D2E/DX2 ! ! D38 D(5,4,6,22) 44.7871 estimate D2E/DX2 ! ! D39 D(7,4,6,11) 16.5131 estimate D2E/DX2 ! ! D40 D(7,4,6,16) -104.0767 estimate D2E/DX2 ! ! D41 D(7,4,6,22) 136.1902 estimate D2E/DX2 ! ! D42 D(8,4,6,11) 104.8466 estimate D2E/DX2 ! ! D43 D(8,4,6,16) -15.7433 estimate D2E/DX2 ! ! D44 D(8,4,6,22) -135.4764 estimate D2E/DX2 ! ! D45 D(9,4,6,11) -163.5086 estimate D2E/DX2 ! ! D46 D(9,4,6,16) 75.9016 estimate D2E/DX2 ! ! D47 D(9,4,6,22) -43.8315 estimate D2E/DX2 ! ! D48 D(2,4,7,12) 105.8194 estimate D2E/DX2 ! ! D49 D(2,4,7,17) -15.4968 estimate D2E/DX2 ! ! D50 D(2,4,7,24) -134.6163 estimate D2E/DX2 ! ! D51 D(5,4,7,12) 14.4703 estimate D2E/DX2 ! ! D52 D(5,4,7,17) -106.8459 estimate D2E/DX2 ! ! D53 D(5,4,7,24) 134.0347 estimate D2E/DX2 ! ! D54 D(6,4,7,12) -73.7712 estimate D2E/DX2 ! ! D55 D(6,4,7,17) 164.9126 estimate D2E/DX2 ! ! D56 D(6,4,7,24) 45.7932 estimate D2E/DX2 ! ! D57 D(8,4,7,12) -162.3153 estimate D2E/DX2 ! ! D58 D(8,4,7,17) 76.3685 estimate D2E/DX2 ! ! D59 D(8,4,7,24) -42.751 estimate D2E/DX2 ! ! D60 D(12,7,9,14) -146.9403 estimate D2E/DX2 ! ! D61 D(12,7,9,19) 90.6061 estimate D2E/DX2 ! ! D62 D(12,7,9,21) -28.7843 estimate D2E/DX2 ! ! D63 D(17,7,9,14) 90.8916 estimate D2E/DX2 ! ! D64 D(17,7,9,19) -31.562 estimate D2E/DX2 ! ! D65 D(17,7,9,21) -150.9524 estimate D2E/DX2 ! ! D66 D(24,7,9,14) -28.4822 estimate D2E/DX2 ! ! D67 D(24,7,9,19) -150.9358 estimate D2E/DX2 ! ! D68 D(24,7,9,21) 89.6738 estimate D2E/DX2 ! ! D69 D(2,4,8,13) 16.144 estimate D2E/DX2 ! ! D70 D(2,4,8,18) -105.4413 estimate D2E/DX2 ! ! D71 D(2,4,8,20) 135.0164 estimate D2E/DX2 ! ! D72 D(6,4,8,13) -163.828 estimate D2E/DX2 ! ! D73 D(6,4,8,18) 74.5867 estimate D2E/DX2 ! ! D74 D(6,4,8,20) -44.9556 estimate D2E/DX2 ! ! D75 D(7,4,8,13) -75.3188 estimate D2E/DX2 ! ! D76 D(7,4,8,18) 163.096 estimate D2E/DX2 ! ! D77 D(7,4,8,20) 43.5537 estimate D2E/DX2 ! ! D78 D(9,4,8,13) 107.9492 estimate D2E/DX2 ! ! D79 D(9,4,8,18) -13.636 estimate D2E/DX2 ! ! D80 D(9,4,8,20) -133.1783 estimate D2E/DX2 ! ! D81 D(2,4,9,14) 105.9113 estimate D2E/DX2 ! ! D82 D(2,4,9,19) -15.6938 estimate D2E/DX2 ! ! D83 D(2,4,9,21) -134.8328 estimate D2E/DX2 ! ! D84 D(5,4,9,14) -162.8192 estimate D2E/DX2 ! ! D85 D(5,4,9,19) 75.5757 estimate D2E/DX2 ! ! D86 D(5,4,9,21) -43.5633 estimate D2E/DX2 ! ! D87 D(6,4,9,14) -74.4981 estimate D2E/DX2 ! ! D88 D(6,4,9,19) 163.8967 estimate D2E/DX2 ! ! D89 D(6,4,9,21) 44.7577 estimate D2E/DX2 ! ! D90 D(8,4,9,14) 13.9518 estimate D2E/DX2 ! ! D91 D(8,4,9,19) -107.6534 estimate D2E/DX2 ! ! D92 D(8,4,9,21) 133.2076 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 144 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 03 18:04:58 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.426600 -0.375340 0.199570 2 8 0 2.987060 0.235810 -0.444540 3 1 0 2.414810 0.853510 -1.071810 4 44 0 5.111260 0.260420 -0.479580 5 7 0 5.136400 2.468350 -0.470990 6 7 0 7.324900 0.301870 -0.517040 7 7 0 5.133870 0.216490 -2.687610 8 7 0 5.210090 -1.946400 -0.500430 9 7 0 5.214640 0.305890 1.727200 10 1 0 5.812660 2.834980 0.209880 11 1 0 7.697890 0.560380 -1.438920 12 1 0 5.384470 1.119370 -3.109060 13 1 0 4.308870 -2.366860 -0.754030 14 1 0 5.503060 -0.591490 2.135330 15 1 0 4.223290 2.862780 -0.217470 16 1 0 7.740460 -0.605960 -0.274550 17 1 0 4.223720 -0.056510 -3.075820 18 1 0 5.494050 -2.352030 0.399670 19 1 0 4.314680 0.561060 2.149430 20 1 0 5.892840 -2.279390 -1.192620 21 1 0 5.897780 0.999230 2.056220 22 1 0 7.715590 0.980400 0.148250 23 1 0 5.401230 2.870150 -1.378560 24 1 0 5.818280 -0.464220 -3.040130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 1.049999 0.000000 3 H 1.768225 1.049996 0.000000 4 Ru 2.841273 2.124632 2.823709 0.000000 5 N 3.984876 3.099128 3.221140 2.208090 0.000000 6 N 4.996547 4.338949 4.972028 2.214345 3.079820 7 N 4.001922 3.104920 3.226436 2.208583 3.159792 8 N 3.272009 3.115610 3.997444 2.209130 4.415463 9 N 3.251291 3.111829 3.996673 2.209668 3.084541 10 H 4.666011 3.894607 4.136948 2.756025 1.027292 11 H 5.598814 4.825563 5.303926 2.775061 3.337434 12 H 4.682968 3.691601 3.611087 2.779677 2.973331 13 H 2.901456 2.935448 3.749564 2.760752 4.913672 14 H 3.641221 3.697352 4.680925 2.777951 4.036083 15 H 3.726585 2.912181 2.835077 2.762150 1.026459 16 H 5.339952 4.830350 5.579267 2.775850 4.033745 17 H 3.749596 2.922056 2.848920 2.761998 3.740727 18 H 3.654667 3.700622 4.682143 2.782895 4.911418 19 H 2.871175 2.932071 3.751189 2.763443 3.343588 20 H 4.192663 3.915279 4.682558 2.751350 4.861480 21 H 4.169614 3.912659 4.683683 2.755855 3.020729 22 H 5.460227 4.823361 5.440856 2.774000 3.041328 23 H 4.676764 3.693285 3.616578 2.775417 1.027259 24 H 4.691167 3.904220 4.146602 2.753434 3.957955 6 7 8 9 10 6 N 0.000000 7 N 3.085332 0.000000 8 N 3.086651 3.076956 0.000000 9 N 3.080556 4.416454 3.167833 0.000000 10 H 3.038409 3.963924 4.871265 3.009349 0.000000 11 H 1.027527 2.872575 3.654293 4.031825 3.383259 12 H 3.339482 1.027430 4.029182 4.907138 3.760589 13 H 4.034194 3.330624 1.026303 3.757727 5.499968 14 H 3.339500 4.904068 2.978060 1.027155 3.942576 15 H 4.033359 3.732774 4.917525 3.361875 1.646055 16 H 1.027447 3.646038 2.872381 3.349364 3.973808 17 H 4.036472 1.026455 3.343238 4.917546 4.656315 18 H 3.351948 4.032161 1.027302 2.984115 5.200251 19 H 4.029723 4.918003 3.756444 1.026313 3.343129 20 H 3.028219 3.006734 1.027695 3.958406 5.303793 21 H 3.024012 4.868281 3.960570 1.027451 2.605033 22 H 1.027449 3.910363 3.906978 3.033611 2.657895 23 H 3.322467 2.971028 4.899674 4.031872 1.641235 24 H 3.036903 1.027645 3.002803 4.866712 4.631125 11 12 13 14 15 11 H 0.000000 12 H 2.907533 0.000000 13 H 4.530261 4.342451 0.000000 14 H 4.349637 5.517675 3.595334 0.000000 15 H 4.343481 3.570590 5.257790 4.370979 0.000000 16 H 1.648611 4.069631 3.886706 3.288418 4.940233 17 H 3.889711 1.652616 3.276534 5.392495 4.085636 18 H 4.088943 4.936984 1.654054 2.472266 5.402771 19 H 4.931771 5.395172 4.123449 1.655541 3.302799 20 H 3.373894 3.934813 1.645896 3.751824 5.493653 21 H 3.955880 5.192113 4.663979 1.640869 3.383253 22 H 1.641901 4.007930 4.860453 3.363720 3.984127 23 H 3.257810 2.461736 5.386053 4.933634 1.654003 24 H 2.673315 1.643381 3.335358 5.186612 4.645464 16 17 18 19 20 16 H 0.000000 17 H 4.529511 0.000000 18 H 2.923985 4.354559 0.000000 19 H 4.355868 5.262405 3.597036 0.000000 20 H 2.656486 3.357618 1.643076 4.661335 0.000000 21 H 3.377069 5.500445 3.760066 1.645262 4.615662 22 H 1.641925 4.864459 4.012922 3.968218 3.968196 23 H 4.332918 3.582256 5.517416 4.354216 5.176294 24 H 3.370949 1.646245 3.937153 5.499413 2.591080 21 22 23 24 21 H 0.000000 22 H 2.635363 0.000000 23 H 3.942666 3.355379 0.000000 24 H 5.302904 3.981517 3.748702 0.000000 Stoichiometry H17N5ORu(2+) Framework group C1[X(H17N5ORu)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.021155 -0.362967 -2.852105 2 8 0 -0.001951 -0.912171 -1.957488 3 1 0 -0.013249 -1.954620 -2.082641 4 44 0 -0.000524 -0.012879 -0.032565 5 7 0 1.563113 -1.403730 0.671873 6 7 0 0.011442 0.913608 1.978604 7 7 0 -1.596492 -1.369773 0.667120 8 7 0 -1.571548 1.424211 -0.621558 9 7 0 1.596173 1.397826 -0.618314 10 1 0 2.307172 -0.908962 1.178736 11 1 0 -0.458083 0.331003 2.682826 12 1 0 -1.257291 -2.100969 1.304229 13 1 0 -2.051667 1.134429 -1.481098 14 1 0 1.253670 2.354896 -0.765812 15 1 0 2.017209 -1.897819 -0.104845 16 1 0 -0.455307 1.828789 1.993953 17 1 0 -2.068046 -1.842524 -0.112465 18 1 0 -1.218483 2.376655 -0.774999 19 1 0 2.071675 1.104883 -1.479360 20 1 0 -2.294204 1.500392 0.105162 21 1 0 2.321322 1.465106 0.106452 22 1 0 0.963270 1.073741 2.330787 23 1 0 1.204352 -2.116347 1.318966 24 1 0 -2.323657 -0.856639 1.180909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4045399 1.3875349 1.3735003 Isotopes: H-1,O-16,H-1,Ru-102,N-14,N-14,N-14,N-14,N-14,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Leave Link 202 at Tue Jul 03 18:05:00 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions 264 primitive gaussians 37 alpha electrons 37 beta electrons nuclear repulsion energy 512.5401797065 Hartrees. Leave Link 301 at Tue Jul 03 18:05:04 2001, MaxMem= 6291456 cpu: 3.0 (Enter C:\G98W\l302.exe) One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2620 LenP2D= 11147. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-04 NBFU= 110 Leave Link 302 at Tue Jul 03 18:05:24 2001, MaxMem= 6291456 cpu: 19.0 (Enter C:\G98W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 03 18:05:26 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l401.exe) Projected Huckel Guess. Leave Link 401 at Tue Jul 03 18:05:29 2001, MaxMem= 6291456 cpu: 3.0 (Enter C:\G98W\l502.exe) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000 ScaDFX= 0.8000 0.7200 1.0000 0.8100 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Virtual orbitals will be shifted by 0.100 hartree. Integral symmetry usage will be decided dynamically. IEnd= 52099 IEndB= 52099 NGot= 6291456 MDV= 6262214 LenX= 6262214 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. No pruned grid is available for atomic number 44. E=-0.954785942006060D+03 DIIS: error= 7.38D-01 at cycle 1. T= 1137. NK=0 NO(<0.9)= 1 NV(>0.1)= 1 36.79e < EF 0.21e >EF Err=1.7D-11 RMSDP=8.21D-02 MaxDP=2.51D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 8.08D-02 CP: 6.85D-01 E=-0.938187668688850D+03 Delta-E= 16.598273317209 DIIS: error= 4.16D-01 at cycle 2. T= 1107. NK=0 NO(<0.9)= 2 NV(>0.1)= 1 36.63e < EF 0.37e >EF Err=4.7D-12 RMSDP=1.50D-01 MaxDP=3.84D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 1.31D-01 CP: 1.01D+00 1.24D-01 E=-0.898165518753108D+03 Delta-E= 40.022149935742 DIIS: error= 2.61D-01 at cycle 3. Coeff:-0.598D+00-0.402D+00 T= 1053. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 36.97e < EF 0.03e >EF Err=3.8D-11 RMSDP=1.31D-01 MaxDP=4.39D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 3.13D-02 CP: 8.91D-01 7.03D-02 3.18D-02 E=-0.948960928336776D+03 Delta-E= -50.795409583668 DIIS: error= 2.94D-01 at cycle 4. Coeff:-0.295D+00-0.174D+00-0.531D+00 T= 982. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=2.5D-11 RMSDP=4.95D-02 MaxDP=1.29D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 3.67D-02 CP: 7.20D-01 9.99D-02 4.66D-02 -2.58D-02 E=-0.944470371852738D+03 Delta-E= 4.490556484038 DIIS: error= 3.21D-01 at cycle 5. Coeff:-0.145D+00-0.575D-01-0.469D+00-0.328D+00 T= 962. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=1.5D-12 RMSDP=3.39D-02 MaxDP=1.08D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 1.48D-02 CP: 8.12D-01 3.60D-02 -6.66D-03 5.77D-02 2.16D-01 E=-0.963940876969067D+03 Delta-E= -19.470505116328 DIIS: error= 1.75D-01 at cycle 6. Coeff:-0.121D+00 0.133D-02-0.179D+00-0.517D-01-0.650D+00 T= 943. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 36.99e < EF 0.01e >EF Err=7.4D-11 RMSDP=1.30D-02 MaxDP=3.06D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 1.28D-02 CP: 7.83D-01 5.75D-02 -5.73D-03 6.99D-02 2.51D-01 CP: 1.01D+00 E=-0.964681141276751D+03 Delta-E= -0.740264307684 DIIS: error= 7.48D-02 at cycle 7. Coeff:-0.467D-01-0.361D-02-0.110D+00 0.212D-01-0.198D+00-0.663D+00 T= 882. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=3.4D-11 RMSDP=7.80D-03 MaxDP=1.79D-01 Cycle 8 Pass 1 IDiag 1: RMSU= 4.82D-03 CP: 7.90D-01 5.43D-02 -1.25D-02 9.33D-02 2.02D-01 CP: 9.78D-01 5.52D-01 E=-0.965150324049516D+03 Delta-E= -0.469182772765 DIIS: error= 2.72D-02 at cycle 8. Coeff:-0.143D-02 0.374D-02-0.244D-01-0.571D-02 0.999D-01 0.160D+00 Coeff:-0.123D+01 T= 746. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=2.0D-12 RMSDP=3.76D-03 MaxDP=9.90D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 2.37D-03 CP: 7.94D-01 5.39D-02 -1.37D-02 1.04D-01 1.91D-01 CP: 9.47D-01 3.53D-01 1.25D+00 E=-0.965194955365798D+03 Delta-E= -0.044631316282 DIIS: error= 1.95D-02 at cycle 9. Coeff:-0.290D-02 0.374D-03-0.358D-02-0.537D-02 0.912D-01 0.173D+00 Coeff:-0.695D+00-0.558D+00 T= 591. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.53D-03 MaxDP=3.87D-02 Cycle 10 Pass 1 IDiag 1: RMSU= 1.04D-03 CP: 7.92D-01 5.56D-02 -1.41D-02 1.08D-01 1.88D-01 CP: 9.40D-01 2.86D-01 1.38D+00 1.12D+00 E=-0.965218644553380D+03 Delta-E= -0.023689187582 DIIS: error= 3.81D-03 at cycle 10. Coeff:-0.631D-03 0.391D-03 0.316D-02-0.257D-02 0.264D-01 0.168D-01 Coeff:-0.102D+00 0.243D-01-0.966D+00 T= 300. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=6.96D-04 MaxDP=2.07D-02 Cycle 11 Pass 1 IDiag 1: RMSU= 2.62D-04 CP: 7.91D-01 5.65D-02 -1.42D-02 1.09D-01 1.89D-01 CP: 9.35D-01 2.60D-01 1.43D+00 1.26D+00 1.37D+00 E=-0.965220510487971D+03 Delta-E= -0.001865934591 DIIS: error= 2.95D-03 at cycle 11. Coeff:-0.338D-03 0.421D-03 0.151D-02-0.119D-02 0.113D-01-0.158D-02 Coeff:-0.542D-01 0.411D-02-0.320D+00-0.640D+00 RMSDP=2.74D-04 MaxDP=8.20D-03 Cycle 12 Pass 1 IDiag 1: RMSU= 1.45D-04 CP: 7.91D-01 5.68D-02 -1.42D-02 1.09D-01 1.90D-01 CP: 9.36D-01 2.53D-01 1.42D+00 1.31D+00 1.50D+00 CP: 1.28D+00 E=-0.965221079155260D+03 Delta-E= -0.000568667288 DIIS: error= 7.45D-04 at cycle 12. Coeff: 0.625D-04-0.153D-03 0.211D-03-0.347D-03 0.188D-02 0.629D-02 Coeff:-0.318D-01-0.606D-01 0.305D+00-0.513D-01-0.117D+01 RMSDP=1.95D-04 MaxDP=5.60D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 9.11D-05 CP: 7.90D-01 5.69D-02 -1.42D-02 1.08D-01 1.90D-01 CP: 9.36D-01 2.49D-01 1.41D+00 1.35D+00 1.58D+00 CP: 1.57D+00 1.51D+00 E=-0.965221213910789D+03 Delta-E= -0.000134755529 DIIS: error= 7.17D-04 at cycle 13. Coeff:-0.180D-04-0.104D-04-0.111D-04 0.162D-04-0.830D-03 0.388D-02 Coeff:-0.118D-01-0.241D-01 0.106D+00 0.138D+00-0.136D+00-0.108D+01 RMSDP=9.15D-05 MaxDP=2.87D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 2.51D-05 CP: 7.90D-01 5.69D-02 -1.42D-02 1.08D-01 1.90D-01 CP: 9.36D-01 2.47D-01 1.41D+00 1.36D+00 1.62D+00 CP: 1.70D+00 1.76D+00 1.17D+00 E=-0.965221246880367D+03 Delta-E= -0.000032969578 DIIS: error= 1.11D-04 at cycle 14. Coeff:-0.457D-05-0.158D-05-0.346D-04 0.385D-04-0.526D-03 0.253D-03 Coeff: 0.206D-02 0.159D-02 0.263D-02 0.299D-01 0.606D-01-0.101D+00 Coeff:-0.995D+00 RMSDP=4.09D-05 MaxDP=1.33D-03 Cycle 15 Pass 1 IDiag 1: RMSU= 8.25D-06 CP: 7.90D-01 5.69D-02 -1.42D-02 1.08D-01 1.90D-01 CP: 9.36D-01 2.45D-01 1.41D+00 1.37D+00 1.64D+00 CP: 1.76D+00 1.85D+00 1.26D+00 1.36D+00 E=-0.965221250934180D+03 Delta-E= -0.000004053813 DIIS: error= 8.83D-05 at cycle 15. Coeff: 0.475D-05 0.204D-05-0.603D-05 0.103D-04-0.201D-03-0.439D-03 Coeff: 0.410D-02 0.600D-02-0.207D-01-0.112D-01 0.676D-01 0.109D+00 Coeff:-0.481D+00-0.674D+00 RMSDP=1.78D-05 MaxDP=5.71D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 4.39D-06 CP: 7.90D-01 5.69D-02 -1.42D-02 1.08D-01 1.90D-01 CP: 9.36D-01 2.45D-01 1.41D+00 1.38D+00 1.65D+00 CP: 1.77D+00 1.87D+00 1.30D+00 1.57D+00 1.37D+00 E=-0.965221251961433D+03 Delta-E= -0.000001027254 DIIS: error= 2.72D-05 at cycle 16. Coeff: 0.211D-05-0.902D-06 0.137D-05 0.349D-05-0.450D-04-0.181D-03 Coeff: 0.107D-02 0.646D-03-0.447D-02-0.138D-01-0.358D-02 0.303D-01 Coeff: 0.283D+00 0.855D-01-0.138D+01 RMSDP=9.86D-06 MaxDP=2.94D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 7.90D-01 5.69D-02 -1.42D-02 1.08D-01 1.90D-01 CP: 9.36D-01 2.44D-01 1.41D+00 1.38D+00 1.65D+00 CP: 1.78D+00 1.88D+00 1.31D+00 1.72D+00 1.76D+00 CP: 1.40D+00 E=-0.965221252220749D+03 Delta-E= -0.000000259315 DIIS: error= 8.02D-06 at cycle 17. Coeff: 0.407D-06 0.198D-06 0.158D-05 0.262D-07-0.220D-04 0.198D-06 Coeff: 0.163D-04-0.225D-03-0.162D-03-0.285D-03-0.102D-02 0.165D-02 Coeff: 0.557D-01 0.734D-01 0.707D-01-0.120D+01 RMSDP=3.97D-06 MaxDP=1.16D-04 Cycle 18 Pass 1 IDiag 1: RMSU= 5.19D-07 CP: 7.90D-01 5.69D-02 -1.42D-02 1.08D-01 1.90D-01 CP: 9.36D-01 2.44D-01 1.41D+00 1.38D+00 1.65D+00 CP: 1.79D+00 1.88D+00 1.32D+00 1.77D+00 1.91D+00 CP: 1.60D+00 1.36D+00 E=-0.965221252257738D+03 Delta-E= -0.000000036989 DIIS: error= 3.01D-06 at cycle 18. Coeff:-0.443D-07 0.472D-07 0.758D-06 0.144D-06-0.348D-05-0.523D-06 Coeff:-0.171D-04-0.655D-04 0.123D-03 0.102D-02-0.201D-04 0.801D-03 Coeff: 0.317D-02 0.143D-01 0.747D-01 0.167D-01-0.111D+01 RMSDP=1.59D-06 MaxDP=4.46D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 1.97D-07 CP: 7.90D-01 5.69D-02 -1.42D-02 1.08D-01 1.90D-01 CP: 9.36D-01 2.44D-01 1.41D+00 1.38D+00 1.65D+00 CP: 1.79D+00 1.88D+00 1.32D+00 1.79D+00 1.97D+00 CP: 1.67D+00 1.53D+00 1.55D+00 E=-0.965221252263189D+03 Delta-E= -0.000000005451 DIIS: error= 1.25D-06 at cycle 19. Coeff:-0.742D-07-0.160D-08 0.266D-06 0.348D-07 0.313D-05-0.250D-05 Coeff:-0.678D-05 0.762D-05 0.826D-04 0.588D-03-0.506D-04 0.738D-03 Coeff:-0.337D-02-0.362D-02 0.137D-01 0.275D+00-0.560D+00-0.723D+00 RMSDP=6.37D-07 MaxDP=1.66D-05 Cycle 20 Pass 1 IDiag 1: Restarting both DIIS and incremental Fock formation. E=-0.965221252264065D+03 Delta-E= -0.000000000876 DIIS: error= 7.31D-07 at cycle 1. RMSDP=2.10D-07 MaxDP=4.23D-06 Cycle 21 Pass 1 IDiag 1: RMSU= 2.10D-07 CP: 1.00D+00 E=-0.965221252264207D+03 Delta-E= -0.000000000142 DIIS: error= 4.90D-07 at cycle 2. Coeff:-0.928D-01-0.907D+00 RMSDP=1.14D-07 MaxDP=2.69D-06 Cycle 22 Pass 1 IDiag 1: RMSU= 3.94D-08 CP: 1.00D+00 1.51D+00 E=-0.965221252264269D+03 Delta-E= -0.000000000062 DIIS: error= 3.30D-07 at cycle 3. Coeff: 0.540D+00-0.522D+00-0.102D+01 RMSDP=9.54D-08 MaxDP=2.64D-06 Cycle 23 Pass 1 IDiag 1: RMSU= 2.98D-08 CP: 1.00D+00 1.94D+00 1.44D+00 E=-0.965221252264348D+03 Delta-E= -0.000000000079 DIIS: error= 1.72D-07 at cycle 4. Coeff: 0.236D+00 0.207D-01-0.260D+00-0.997D+00 RMSDP=5.28D-08 MaxDP=1.52D-06 Cycle 24 Pass 1 IDiag 1: RMSU= 1.31D-08 CP: 1.00D+00 2.16D+00 1.79D+00 1.42D+00 E=-0.965221252264663D+03 Delta-E= -0.000000000315 DIIS: error= 8.09D-08 at cycle 5. Coeff: 0.863D-01 0.975D-01-0.320D-01-0.495D+00-0.657D+00 RMSDP=2.37D-08 MaxDP=7.03D-07 Cycle 25 Pass 1 IDiag 1: RMSU= 5.05D-09 CP: 1.00D+00 2.26D+00 1.95D+00 1.71D+00 1.29D+00 E=-0.965221252264764D+03 Delta-E= -0.000000000101 DIIS: error= 3.94D-08 at cycle 6. Coeff:-0.153D-01 0.261D-01 0.339D-01 0.152D+00-0.659D-01-0.113D+01 RMSDP=1.20D-08 MaxDP=3.82D-07 Cycle 26 Pass 1 IDiag 1: RMSU= 2.03D-09 CP: 1.00D+00 2.30D+00 2.06D+00 1.89D+00 1.56D+00 CP: 1.39D+00 E=-0.965221252264444D+03 Delta-E= 0.000000000320 DIIS: error= 1.67D-08 at cycle 7. Coeff:-0.101D-01-0.141D-01 0.538D-02 0.131D+00 0.115D+00-0.977D-02 Coeff:-0.122D+01 RMSDP=5.80D-09 MaxDP=1.81D-07 SCF Done: E(RB+HF-LYP) = -452.681072558 A.U. after 26 cycles Convg = 0.5802D-08 -V/T = 2.1636 S**2 = 0.0000 KE= 3.890224099775D+02 PE=-2.038351341630D+03 EE= 6.841076793883D+02 Leave Link 502 at Tue Jul 03 20:15:45 2001, MaxMem= 6291456 cpu: 7815.0 (Enter C:\G98W\l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.47055 -14.64273 -14.63668 -14.63627 -14.63596 Alpha occ. eigenvalues -- -14.63587 -3.11792 -1.99770 -1.99525 -1.99439 Alpha occ. eigenvalues -- -1.29993 -1.18346 -1.17539 -1.17325 -1.17255 Alpha occ. eigenvalues -- -1.17150 -0.83831 -0.79546 -0.79397 -0.79125 Alpha occ. eigenvalues -- -0.78201 -0.77765 -0.77616 -0.77327 -0.76947 Alpha occ. eigenvalues -- -0.76832 -0.76254 -0.72564 -0.66387 -0.64630 Alpha occ. eigenvalues -- -0.63252 -0.62819 -0.60424 -0.60279 -0.46243 Alpha occ. eigenvalues -- -0.45932 -0.45312 Alpha virt. eigenvalues -- -0.28793 -0.26455 -0.25753 -0.25511 -0.25478 Alpha virt. eigenvalues -- -0.25338 -0.18397 -0.16759 -0.16291 -0.15847 Alpha virt. eigenvalues -- -0.14465 -0.13385 -0.12737 -0.10997 -0.10674 Alpha virt. eigenvalues -- -0.09696 -0.09329 -0.08435 -0.07216 -0.06064 Alpha virt. eigenvalues -- -0.05772 -0.05660 -0.00285 0.03110 0.05992 Alpha virt. eigenvalues -- 0.07154 0.11329 0.11826 0.14161 0.16111 Alpha virt. eigenvalues -- 0.19881 0.20939 0.24785 0.25160 0.30513 Alpha virt. eigenvalues -- 0.31794 0.31948 0.35069 0.35725 0.35886 Alpha virt. eigenvalues -- 0.41378 0.44201 0.46346 0.46464 0.50746 Alpha virt. eigenvalues -- 0.51793 0.57477 0.63424 0.65510 0.67518 Alpha virt. eigenvalues -- 0.67990 0.69253 0.70971 0.71565 0.72652 Alpha virt. eigenvalues -- 0.74320 0.74526 0.75257 0.76092 0.76739 Alpha virt. eigenvalues -- 0.77331 0.81552 0.82248 0.82748 0.83013 Alpha virt. eigenvalues -- 0.88680 1.14968 1.24545 1.32522 1.33728 Alpha virt. eigenvalues -- 1.40906 1.50985 3.76443 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.318494 0.253762 -0.020029 -0.012317 0.000159 0.000018 2 O 0.253762 8.190113 0.253555 0.062098 -0.004760 -0.000930 3 H -0.020029 0.253555 0.321234 -0.013174 -0.000165 0.000019 4 Ru -0.012317 0.062098 -0.013174 14.937700 0.083201 0.084038 5 N 0.000159 -0.004760 -0.000165 0.083201 6.885338 -0.003562 6 N 0.000018 -0.000930 0.000019 0.084038 -0.003562 6.882296 7 N 0.000159 -0.004459 -0.000162 0.083564 -0.004269 -0.003902 8 N -0.000196 -0.004225 0.000154 0.084001 -0.002341 -0.004009 9 N -0.000198 -0.004345 0.000157 0.083795 -0.002853 -0.003690 10 H 0.000005 -0.000016 -0.000014 -0.014117 0.314467 0.000338 11 H 0.000000 0.000001 -0.000001 -0.010964 -0.000059 0.312950 12 H 0.000000 -0.000051 -0.000073 -0.011777 -0.000014 -0.000051 13 H 0.000541 0.001427 -0.000069 -0.007285 0.000008 0.000300 14 H -0.000063 -0.000058 0.000000 -0.011077 0.000268 -0.000037 15 H -0.000077 0.001621 0.000678 -0.007436 0.311876 0.000252 16 H -0.000001 0.000001 0.000000 -0.010893 0.000211 0.312924 17 H -0.000071 0.001489 0.000637 -0.007395 0.000079 0.000299 18 H -0.000062 -0.000061 0.000000 -0.011431 0.000006 -0.000046 19 H 0.000625 0.001447 -0.000072 -0.007361 -0.000216 0.000256 20 H -0.000014 -0.000003 0.000006 -0.014018 0.000004 0.000020 21 H -0.000014 -0.000009 0.000005 -0.014344 0.000144 0.000353 22 H 0.000000 -0.000001 0.000000 -0.012099 0.000438 0.313829 23 H 0.000000 -0.000050 -0.000068 -0.011445 0.312499 -0.000037 24 H 0.000005 -0.000006 -0.000016 -0.013734 0.000232 0.000017 7 8 9 10 11 12 1 H 0.000159 -0.000196 -0.000198 0.000005 0.000000 0.000000 2 O -0.004459 -0.004225 -0.004345 -0.000016 0.000001 -0.000051 3 H -0.000162 0.000154 0.000157 -0.000014 -0.000001 -0.000073 4 Ru 0.083564 0.084001 0.083795 -0.014117 -0.010964 -0.011777 5 N -0.004269 -0.002341 -0.002853 0.314467 -0.000059 -0.000014 6 N -0.003902 -0.004009 -0.003690 0.000338 0.312950 -0.000051 7 N 6.889395 -0.002648 -0.002330 0.000247 0.000992 0.311858 8 N -0.002648 6.888082 -0.004066 0.000003 0.000155 0.000267 9 N -0.002330 -0.004066 6.883771 0.000193 0.000213 0.000005 10 H 0.000247 0.000003 0.000193 0.391572 0.000037 -0.000094 11 H 0.000992 0.000155 0.000213 0.000037 0.376891 0.000149 12 H 0.311858 0.000267 0.000005 -0.000094 0.000149 0.386421 13 H -0.000214 0.312613 0.000081 0.000001 0.000000 -0.000006 14 H 0.000005 0.000002 0.312719 -0.000047 -0.000007 0.000001 15 H 0.000056 0.000010 -0.000215 -0.025960 -0.000004 -0.000039 16 H 0.000147 0.001010 -0.000071 -0.000037 -0.025805 0.000003 17 H 0.312441 -0.000219 0.000008 0.000001 -0.000054 -0.025444 18 H 0.000273 0.312058 -0.000052 -0.000002 0.000003 0.000002 19 H 0.000009 0.000061 0.312159 0.000038 0.000001 0.000000 20 H 0.000277 0.313614 0.000227 0.000000 -0.000090 -0.000047 21 H 0.000003 0.000242 0.314145 0.001239 -0.000040 -0.000002 22 H 0.000137 0.000128 0.000457 0.001002 -0.026852 -0.000023 23 H 0.000017 0.000005 0.000262 -0.027564 -0.000049 0.002694 24 H 0.313924 0.000302 0.000003 0.000003 0.000929 -0.027517 13 14 15 16 17 18 1 H 0.000541 -0.000063 -0.000077 -0.000001 -0.000071 -0.000062 2 O 0.001427 -0.000058 0.001621 0.000001 0.001489 -0.000061 3 H -0.000069 0.000000 0.000678 0.000000 0.000637 0.000000 4 Ru -0.007285 -0.011077 -0.007436 -0.010893 -0.007395 -0.011431 5 N 0.000008 0.000268 0.311876 0.000211 0.000079 0.000006 6 N 0.000300 -0.000037 0.000252 0.312924 0.000299 -0.000046 7 N -0.000214 0.000005 0.000056 0.000147 0.312441 0.000273 8 N 0.312613 0.000002 0.000010 0.001010 -0.000219 0.312058 9 N 0.000081 0.312719 -0.000215 -0.000071 0.000008 -0.000052 10 H 0.000001 -0.000047 -0.025960 -0.000037 0.000001 -0.000002 11 H 0.000000 -0.000007 -0.000004 -0.025805 -0.000054 0.000003 12 H -0.000006 0.000001 -0.000039 0.000003 -0.025444 0.000002 13 H 0.363046 -0.000040 -0.000001 -0.000054 -0.000039 -0.025168 14 H -0.000040 0.383909 -0.000005 -0.000052 0.000000 0.002610 15 H -0.000001 -0.000005 0.366122 0.000001 -0.000007 0.000000 16 H -0.000054 -0.000052 0.000001 0.376474 -0.000001 0.000127 17 H -0.000039 0.000000 -0.000007 -0.000001 0.364195 -0.000006 18 H -0.025168 0.002610 0.000000 0.000127 -0.000006 0.385131 19 H -0.000006 -0.025332 -0.000032 -0.000004 -0.000001 -0.000039 20 H -0.025580 -0.000093 0.000001 0.001005 0.000041 -0.027539 21 H 0.000001 -0.027573 0.000033 0.000035 0.000001 -0.000093 22 H 0.000001 0.000032 -0.000038 -0.026831 0.000001 -0.000022 23 H 0.000000 0.000002 -0.025599 -0.000008 -0.000039 0.000001 24 H 0.000044 -0.000002 0.000000 -0.000086 -0.025492 -0.000047 19 20 21 22 23 24 1 H 0.000625 -0.000014 -0.000014 0.000000 0.000000 0.000005 2 O 0.001447 -0.000003 -0.000009 -0.000001 -0.000050 -0.000006 3 H -0.000072 0.000006 0.000005 0.000000 -0.000068 -0.000016 4 Ru -0.007361 -0.014018 -0.014344 -0.012099 -0.011445 -0.013734 5 N -0.000216 0.000004 0.000144 0.000438 0.312499 0.000232 6 N 0.000256 0.000020 0.000353 0.313829 -0.000037 0.000017 7 N 0.000009 0.000277 0.000003 0.000137 0.000017 0.313924 8 N 0.000061 0.313614 0.000242 0.000128 0.000005 0.000302 9 N 0.312159 0.000227 0.314145 0.000457 0.000262 0.000003 10 H 0.000038 0.000000 0.001239 0.001002 -0.027564 0.000003 11 H 0.000001 -0.000090 -0.000040 -0.026852 -0.000049 0.000929 12 H 0.000000 -0.000047 -0.000002 -0.000023 0.002694 -0.027517 13 H -0.000006 -0.025580 0.000001 0.000001 0.000000 0.000044 14 H -0.025332 -0.000093 -0.027573 0.000032 0.000002 -0.000002 15 H -0.000032 0.000001 0.000033 -0.000038 -0.025599 0.000000 16 H -0.000004 0.001005 0.000035 -0.026831 -0.000008 -0.000086 17 H -0.000001 0.000041 0.000001 0.000001 -0.000039 -0.025492 18 H -0.000039 -0.027539 -0.000093 -0.000022 0.000001 -0.000047 19 H 0.365501 0.000000 -0.026089 -0.000039 -0.000005 0.000001 20 H 0.000000 0.390641 0.000004 -0.000015 -0.000002 0.001136 21 H -0.026089 0.000004 0.393369 0.001110 -0.000047 0.000000 22 H -0.000039 -0.000015 0.001110 0.384851 0.000037 -0.000015 23 H -0.000005 -0.000002 -0.000047 0.000037 0.385417 -0.000095 24 H 0.000001 0.001136 0.000000 -0.000015 -0.000095 0.388721 Total atomic charges: 1 1 H 0.459273 2 O -0.746539 3 H 0.457398 4 Ru 0.772472 5 N -0.890691 6 N -0.891645 7 N -0.895519 8 N -0.895004 9 N -0.890375 10 H 0.358706 11 H 0.371603 12 H 0.363739 13 H 0.380401 14 H 0.364839 15 H 0.378767 16 H 0.371903 17 H 0.379576 18 H 0.364360 19 H 0.379098 20 H 0.360428 21 H 0.357529 22 H 0.363913 23 H 0.364077 24 H 0.361693 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 O 0.170132 3 H 0.000000 4 Ru 0.772472 5 N 0.210858 6 N 0.215774 7 N 0.209489 8 N 0.210184 9 N 0.211090 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of Mulliken charges= 2.00000 Electronic spatial extent (au): = 1260.1695 Charge= 2.0000 electrons Dipole moment (Debye): X= 0.0122 Y= 0.1245 Z= 0.3895 Tot= 0.4091 Quadrupole moment (Debye-Ang): XX= -25.9422 YY= -23.6109 ZZ= -22.9666 XY= 0.0423 XZ= -0.0762 YZ= 0.5201 Octapole moment (Debye-Ang**2): XXX= 0.7566 YYY= -5.8397 ZZZ= -16.6258 XYY= -0.8626 XXY= 2.5559 XXZ= 5.1965 XZZ= 0.2171 YZZ= -4.2331 YYZ= -4.9893 XYZ= 0.3496 Hexadecapole moment (Debye-Ang**3): XXXX= -345.3151 YYYY= -315.8032 ZZZZ= -247.0370 XXXY= 1.9671 XXXZ= 2.2653 YYYX= -3.1585 YYYZ= 5.3464 ZZZX= -2.1682 ZZZY= 33.8261 XXYY= -94.8262 XXZZ= -118.3896 YYZZ= -91.1510 XXYZ= -14.0911 YYXZ= -0.8499 ZZXY= 1.6635 N-N= 5.125401797065D+02 E-N=-2.038351342338D+03 KE= 3.890224099775D+02 Leave Link 601 at Tue Jul 03 20:15:47 2001, MaxMem= 6291456 cpu: 2.0 (Enter C:\G98W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2620 LenP2D= 11147. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 03 20:16:15 2001, MaxMem= 6291456 cpu: 28.0 (Enter C:\G98W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 03 20:16:16 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. No pruned grid is available for atomic number 44. Leave Link 703 at Tue Jul 03 20:30:11 2001, MaxMem= 6291456 cpu: 834.0 (Enter C:\G98W\l716.exe) Dipole = 4.81644120D-03 4.89768497D-02 1.53226740D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.021613751 0.036416506 -0.038301068 2 8 -0.058122146 0.000364913 0.000564146 3 1 0.021911213 -0.037060538 0.037754308 4 44 0.032843533 0.000547004 -0.000299702 5 7 -0.000447893 0.001752323 0.000100170 6 7 0.000822325 0.000393795 0.000222764 7 7 -0.000449419 -0.000174438 -0.001957928 8 7 -0.000018311 -0.001682672 -0.000558239 9 7 -0.000111431 0.000565177 0.001439176 10 1 -0.000726853 -0.000688485 0.000215567 11 1 -0.001293213 -0.000271643 -0.000159076 12 1 -0.001299791 0.000110308 0.000718891 13 1 -0.001400014 0.000649765 0.000479556 14 1 -0.001705705 -0.000269801 -0.000598257 15 1 -0.001187025 -0.000608529 -0.000093690 16 1 -0.001399214 -0.000412381 -0.000173487 17 1 -0.001248563 0.000078697 0.000708642 18 1 -0.001671576 0.000679134 0.000292687 19 1 -0.001341200 -0.000536754 -0.000533064 20 1 -0.000763916 0.000671501 -0.000154146 21 1 -0.000730265 0.000179341 -0.000590972 22 1 -0.001166474 0.000183207 0.000260594 23 1 -0.001320872 -0.000663295 -0.000076605 24 1 -0.000786939 -0.000223138 0.000739733 ------------------------------------------------------------------- Cartesian Forces: Max 0.058122146 RMS 0.012382961 Leave Link 716 at Tue Jul 03 20:30:12 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056311342 RMS 0.006557198 Search for a local minimum. Step number 1 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.02705 0.02712 0.02740 Eigenvalues --- 0.02745 0.02891 0.02903 0.02911 0.02928 Eigenvalues --- 0.03115 0.03152 0.06060 0.06207 0.06228 Eigenvalues --- 0.09648 0.09777 0.10340 0.10712 0.10823 Eigenvalues --- 0.10826 0.10839 0.10852 0.10864 0.10890 Eigenvalues --- 0.11212 0.13191 0.15977 0.15978 0.15987 Eigenvalues --- 0.15988 0.15991 0.15991 0.15995 0.15995 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.39877 Eigenvalues --- 0.39877 0.43133 0.43140 0.43159 0.43170 Eigenvalues --- 0.43171 0.43171 0.43173 0.43193 0.43195 Eigenvalues --- 0.43200 0.43216 0.43323 0.43324 0.43346 Eigenvalues --- 0.433481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.02540267D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02614164 RMS(Int)= 0.00063769 Iteration 2 RMS(Cart)= 0.00079650 RMS(Int)= 0.00013188 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00013187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98421 -0.05622 0.00000 -0.13416 -0.13416 1.85005 R2 1.98420 -0.05631 0.00000 -0.13439 -0.13439 1.84982 R3 4.01497 0.01460 0.00000 0.09594 0.09593 4.11091 R4 4.17268 -0.00025 0.00000 -0.00195 -0.00195 4.17073 R5 4.18451 -0.00304 0.00000 -0.02387 -0.02387 4.16064 R6 4.17362 -0.00025 0.00000 -0.00192 -0.00192 4.17170 R7 4.17465 -0.00049 0.00000 -0.00380 -0.00380 4.17086 R8 4.17567 -0.00046 0.00000 -0.00360 -0.00360 4.17206 R9 1.94130 -0.00059 0.00000 -0.00130 -0.00130 1.94001 R10 1.93973 0.00081 0.00000 0.00178 0.00178 1.94151 R11 1.94124 -0.00054 0.00000 -0.00119 -0.00119 1.94005 R12 1.94174 -0.00038 0.00000 -0.00085 -0.00085 1.94090 R13 1.94159 -0.00025 0.00000 -0.00056 -0.00056 1.94103 R14 1.94160 -0.00016 0.00000 -0.00034 -0.00034 1.94125 R15 1.94156 -0.00052 0.00000 -0.00114 -0.00114 1.94042 R16 1.93972 0.00083 0.00000 0.00183 0.00183 1.94154 R17 1.94197 -0.00064 0.00000 -0.00141 -0.00141 1.94055 R18 1.93943 0.00084 0.00000 0.00185 0.00185 1.94128 R19 1.94132 -0.00047 0.00000 -0.00104 -0.00104 1.94027 R20 1.94206 -0.00061 0.00000 -0.00136 -0.00136 1.94070 R21 1.94104 -0.00048 0.00000 -0.00105 -0.00105 1.93999 R22 1.93945 0.00081 0.00000 0.00179 0.00179 1.94124 R23 1.94160 -0.00055 0.00000 -0.00121 -0.00121 1.94039 A1 2.00201 -0.01349 0.00000 -0.07483 -0.07483 1.92718 A2 2.15379 0.00619 0.00000 0.03434 0.03434 2.18813 A3 2.12730 0.00730 0.00000 0.04050 0.04050 2.16781 A4 1.59370 -0.00187 0.00000 -0.02375 -0.02372 1.56998 A5 1.59729 -0.00212 0.00000 -0.02639 -0.02635 1.57095 A6 1.60412 -0.00227 0.00000 -0.02808 -0.02805 1.57606 A7 1.60134 -0.00210 0.00000 -0.02639 -0.02636 1.57498 A8 1.54076 0.00211 0.00000 0.02677 0.02673 1.56749 A9 1.59446 0.00021 0.00000 0.00220 0.00154 1.59600 A10 1.54580 0.00012 0.00000 0.00147 0.00081 1.54661 A11 1.54402 0.00211 0.00000 0.02632 0.02629 1.57030 A12 1.54461 0.00203 0.00000 0.02507 0.02504 1.56965 A13 1.54053 0.00211 0.00000 0.02646 0.02643 1.56696 A14 1.54103 0.00008 0.00000 0.00127 0.00058 1.54161 A15 1.59869 0.00007 0.00000 0.00098 0.00026 1.59895 A16 1.94651 -0.00035 0.00000 0.00000 0.00001 1.94652 A17 1.95527 -0.00109 0.00000 -0.00844 -0.00842 1.94685 A18 1.97209 -0.00029 0.00000 -0.00135 -0.00141 1.97068 A19 1.85956 0.00079 0.00000 0.00353 0.00362 1.86317 A20 1.85069 0.00035 0.00000 0.00648 0.00642 1.85711 A21 1.87260 0.00076 0.00000 0.00082 0.00078 1.87337 A22 1.96359 -0.00109 0.00000 -0.00631 -0.00634 1.95725 A23 1.96470 -0.00133 0.00000 -0.00784 -0.00786 1.95684 A24 1.96226 -0.00095 0.00000 -0.00455 -0.00455 1.95770 A25 1.86212 0.00123 0.00000 0.00551 0.00547 1.86760 A26 1.85122 0.00118 0.00000 0.00741 0.00740 1.85862 A27 1.85136 0.00131 0.00000 0.00777 0.00776 1.85912 A28 1.97699 -0.00034 0.00000 -0.00158 -0.00164 1.97534 A29 1.95446 -0.00122 0.00000 -0.00928 -0.00926 1.94520 A30 1.94222 -0.00036 0.00000 0.00002 0.00003 1.94225 A31 1.87010 0.00087 0.00000 0.00136 0.00130 1.87140 A32 1.85349 0.00039 0.00000 0.00686 0.00680 1.86029 A33 1.85941 0.00084 0.00000 0.00375 0.00384 1.86325 A34 1.95229 -0.00122 0.00000 -0.00954 -0.00953 1.94275 A35 1.98071 -0.00042 0.00000 -0.00261 -0.00269 1.97802 A36 1.93880 -0.00028 0.00000 0.00130 0.00133 1.94013 A37 1.87283 0.00081 0.00000 -0.00045 -0.00054 1.87229 A38 1.85897 0.00086 0.00000 0.00489 0.00501 1.86399 A39 1.85310 0.00044 0.00000 0.00763 0.00757 1.86067 A40 1.97358 -0.00037 0.00000 -0.00238 -0.00247 1.97111 A41 1.95515 -0.00108 0.00000 -0.00874 -0.00873 1.94642 A42 1.94422 -0.00023 0.00000 0.00161 0.00164 1.94586 A43 1.87546 0.00069 0.00000 -0.00118 -0.00127 1.87419 A44 1.85003 0.00038 0.00000 0.00726 0.00719 1.85722 A45 1.85825 0.00077 0.00000 0.00456 0.00468 1.86293 A46 3.14205 0.00000 0.00000 0.00000 -0.00001 3.14204 A47 3.13697 0.00006 0.00000 0.00063 0.00064 3.13761 A48 3.14162 -0.00012 0.00000 -0.00111 -0.00104 3.14058 D1 -2.32768 0.00004 0.00000 -0.00022 -0.00020 -2.32788 D2 2.36042 -0.00007 0.00000 -0.00116 -0.00111 2.35931 D3 0.81853 -0.00002 0.00000 -0.00086 -0.00084 0.81770 D4 -0.78120 0.00005 0.00000 -0.00005 -0.00008 -0.78128 D5 0.79936 0.00003 0.00000 0.00049 0.00048 0.79984 D6 -0.79573 -0.00008 0.00000 -0.00045 -0.00043 -0.79616 D7 -2.33761 -0.00003 0.00000 -0.00014 -0.00016 -2.33777 D8 2.34584 0.00005 0.00000 0.00066 0.00060 2.34644 D9 2.65145 -0.00016 0.00000 -0.00324 -0.00326 2.64820 D10 0.54509 0.00005 0.00000 0.00063 0.00060 0.54569 D11 -1.54542 0.00000 0.00000 -0.00036 -0.00038 -1.54580 D12 -0.50785 -0.00009 0.00000 -0.00131 -0.00128 -0.50914 D13 -2.61421 0.00012 0.00000 0.00255 0.00257 -2.61164 D14 1.57846 0.00007 0.00000 0.00157 0.00160 1.58005 D15 2.33416 0.00002 0.00000 -0.00222 -0.00214 2.33201 D16 0.25148 0.00000 0.00000 -0.00099 -0.00105 0.25042 D17 -1.86618 0.00003 0.00000 0.00520 0.00515 -1.86102 D18 -0.80789 0.00002 0.00000 -0.00222 -0.00213 -0.81003 D19 -2.89057 0.00000 0.00000 -0.00098 -0.00105 -2.89162 D20 1.27496 0.00003 0.00000 0.00520 0.00516 1.28012 D21 -2.35118 -0.00214 0.00000 -0.02914 -0.02907 -2.38025 D22 1.84933 -0.00216 0.00000 -0.02791 -0.02798 1.82135 D23 -0.26833 -0.00213 0.00000 -0.02173 -0.02177 -0.29010 D24 0.73337 0.00208 0.00000 0.02357 0.02364 0.75701 D25 -1.34931 0.00206 0.00000 0.02481 0.02473 -1.32458 D26 2.81622 0.00208 0.00000 0.03099 0.03094 2.84716 D27 2.62854 -0.00090 0.00000 -0.01578 -0.01576 2.61278 D28 0.49034 0.00041 0.00000 0.00815 0.00803 0.49837 D29 -1.57735 -0.00106 0.00000 -0.01803 -0.01834 -1.59569 D30 0.53948 -0.00057 0.00000 -0.01030 -0.01002 0.52946 D31 -1.59872 0.00074 0.00000 0.01363 0.01377 -1.58495 D32 2.61677 -0.00073 0.00000 -0.01255 -0.01260 2.60417 D33 -1.59112 0.00049 0.00000 0.00882 0.00903 -1.58209 D34 2.55386 0.00181 0.00000 0.03274 0.03282 2.58668 D35 0.48617 0.00034 0.00000 0.00656 0.00646 0.49262 D36 -1.30708 -0.00011 0.00000 -0.00177 -0.00177 -1.30885 D37 2.87142 0.00004 0.00000 0.00134 0.00133 2.87275 D38 0.78168 -0.00003 0.00000 0.00010 0.00009 0.78177 D39 0.28821 -0.00002 0.00000 -0.00111 -0.00106 0.28715 D40 -1.81648 0.00013 0.00000 0.00200 0.00204 -1.81444 D41 2.37697 0.00006 0.00000 0.00076 0.00080 2.37777 D42 1.82992 -0.00005 0.00000 -0.00116 -0.00116 1.82876 D43 -0.27477 0.00010 0.00000 0.00194 0.00194 -0.27283 D44 -2.36451 0.00003 0.00000 0.00070 0.00070 -2.36381 D45 -2.85376 -0.00010 0.00000 -0.00167 -0.00171 -2.85547 D46 1.32473 0.00005 0.00000 0.00143 0.00139 1.32612 D47 -0.76500 -0.00002 0.00000 0.00019 0.00015 -0.76485 D48 1.84690 0.00014 0.00000 -0.00321 -0.00318 1.84371 D49 -0.27047 0.00016 0.00000 0.00311 0.00318 -0.26729 D50 -2.34950 0.00015 0.00000 0.00456 0.00447 -2.34503 D51 0.25255 0.00206 0.00000 0.02114 0.02118 0.27373 D52 -1.86481 0.00208 0.00000 0.02746 0.02753 -1.83728 D53 2.33935 0.00207 0.00000 0.02891 0.02883 2.36817 D54 -1.28755 -0.00010 0.00000 -0.00624 -0.00619 -1.29374 D55 2.87827 -0.00008 0.00000 0.00009 0.00016 2.87843 D56 0.79924 -0.00009 0.00000 0.00154 0.00146 0.80070 D57 -2.83294 -0.00207 0.00000 -0.03052 -0.03047 -2.86341 D58 1.33288 -0.00205 0.00000 -0.02420 -0.02412 1.30876 D59 -0.74615 -0.00206 0.00000 -0.02275 -0.02282 -0.76897 D60 -2.56459 -0.00183 0.00000 -0.03308 -0.03316 -2.59775 D61 1.58138 -0.00051 0.00000 -0.00910 -0.00931 1.57207 D62 -0.50238 -0.00036 0.00000 -0.00693 -0.00681 -0.50919 D63 1.58636 -0.00072 0.00000 -0.01314 -0.01330 1.57306 D64 -0.55086 0.00060 0.00000 0.01084 0.01055 -0.54031 D65 -2.63462 0.00075 0.00000 0.01301 0.01305 -2.62157 D66 -0.49711 -0.00039 0.00000 -0.00774 -0.00762 -0.50472 D67 -2.63433 0.00093 0.00000 0.01624 0.01624 -2.61809 D68 1.56510 0.00107 0.00000 0.01841 0.01873 1.58384 D69 0.28177 -0.00007 0.00000 -0.00309 -0.00318 0.27859 D70 -1.84030 0.00009 0.00000 0.00664 0.00661 -1.83368 D71 2.35648 0.00002 0.00000 -0.00234 -0.00226 2.35422 D72 -2.85934 -0.00008 0.00000 -0.00311 -0.00320 -2.86254 D73 1.30178 0.00009 0.00000 0.00662 0.00659 1.30837 D74 -0.78462 0.00001 0.00000 -0.00236 -0.00228 -0.78691 D75 -1.31456 0.00198 0.00000 0.02246 0.02236 -1.29220 D76 2.84656 0.00214 0.00000 0.03220 0.03215 2.87871 D77 0.76016 0.00207 0.00000 0.02321 0.02328 0.78343 D78 1.88407 -0.00224 0.00000 -0.03029 -0.03035 1.85372 D79 -0.23799 -0.00208 0.00000 -0.02055 -0.02056 -0.25855 D80 -2.32440 -0.00215 0.00000 -0.02954 -0.02943 -2.35383 D81 1.84850 -0.00026 0.00000 -0.00860 -0.00856 1.83994 D82 -0.27391 -0.00008 0.00000 0.00125 0.00135 -0.27256 D83 -2.35328 -0.00019 0.00000 0.00024 0.00016 -2.35311 D84 -2.84173 -0.00208 0.00000 -0.03169 -0.03163 -2.87336 D85 1.31904 -0.00190 0.00000 -0.02183 -0.02173 1.29732 D86 -0.76032 -0.00201 0.00000 -0.02284 -0.02291 -0.78323 D87 -1.30024 -0.00001 0.00000 -0.00558 -0.00555 -1.30578 D88 2.86054 0.00016 0.00000 0.00428 0.00436 2.86490 D89 0.78117 0.00006 0.00000 0.00327 0.00318 0.78435 D90 0.24351 0.00208 0.00000 0.02024 0.02026 0.26376 D91 -1.87891 0.00225 0.00000 0.03010 0.03016 -1.84874 D92 2.32491 0.00215 0.00000 0.02908 0.02898 2.35389 Item Value Threshold Converged? Maximum Force 0.056311 0.000450 NO RMS Force 0.006557 0.000300 NO Maximum Displacement 0.115220 0.001800 NO RMS Displacement 0.026141 0.001200 NO Predicted change in Energy=-9.288801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 03 20:30:22 2001, MaxMem= 6291456 cpu: 9.0 (Enter C:\G98W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.705373 -0.587784 0.623067 2 8 0 -2.155747 -0.029301 0.036162 3 1 0 -2.723101 0.529861 -0.532747 4 44 0 0.019157 0.000219 0.000466 5 7 0 -0.012425 2.207026 0.010756 6 7 0 2.220216 0.039177 -0.036602 7 7 0 -0.016110 -0.045628 -2.206344 8 7 0 0.060414 -2.206433 -0.018781 9 7 0 0.064023 0.043972 2.207338 10 1 0 0.652172 2.590107 0.693017 11 1 0 2.587328 0.296404 -0.960698 12 1 0 0.219169 0.858156 -2.633180 13 1 0 -0.856803 -2.594822 -0.270118 14 1 0 0.336133 -0.855844 2.619880 15 1 0 -0.939505 2.569932 0.264480 16 1 0 2.627287 -0.872321 0.205273 17 1 0 -0.940682 -0.318438 -2.561778 18 1 0 0.327984 -2.616048 0.883901 19 1 0 -0.851974 0.296212 2.597965 20 1 0 0.731797 -2.558651 -0.711504 21 1 0 0.735557 0.737985 2.556232 22 1 0 2.607160 0.718091 0.630203 23 1 0 0.237479 2.614562 -0.897778 24 1 0 0.656305 -0.728195 -2.575771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.979005 0.000000 3 H 1.607903 0.978882 0.000000 4 Ru 2.855950 2.175398 2.843381 0.000000 5 N 3.929104 3.097682 3.233580 2.207057 0.000000 6 N 5.008959 4.377104 4.992325 2.201715 3.112315 7 N 3.941020 3.099541 3.234179 2.207568 3.160696 8 N 3.268267 3.107136 3.936930 2.207122 4.414159 9 N 3.252474 3.105923 3.938555 2.207762 3.083767 10 H 4.623527 3.895788 4.139997 2.754606 1.026607 11 H 5.594890 4.857631 5.332757 2.758090 3.369409 12 H 4.609429 3.681466 3.629951 2.777076 2.977160 13 H 2.871096 2.891879 3.649066 2.752228 4.883606 14 H 3.648271 3.683510 4.606316 2.773923 4.038588 15 H 3.635663 2.878782 2.824654 2.755388 1.027401 16 H 5.356564 4.859701 5.580093 2.757827 4.060579 17 H 3.651017 2.882582 2.830829 2.754620 3.722574 18 H 3.658298 3.684949 4.605731 2.778612 4.913278 19 H 2.848993 2.892856 3.654732 2.755627 3.324109 20 H 4.180854 3.910823 4.637584 2.750014 4.877213 21 H 4.163507 3.911409 4.641920 2.754898 3.032657 22 H 5.470682 4.857650 5.458897 2.758562 3.076178 23 H 4.607425 3.686432 3.639266 2.772958 1.026631 24 H 4.642538 3.901062 4.144519 2.752007 3.968986 6 7 8 9 10 6 N 0.000000 7 N 3.117070 0.000000 8 N 3.115739 3.075771 0.000000 9 N 3.111987 4.415319 3.165430 0.000000 10 H 3.081940 3.974921 4.885042 3.020247 0.000000 11 H 1.027078 2.906288 3.679225 4.057985 3.426467 12 H 3.378924 1.026825 4.031376 4.910965 3.775014 13 H 4.057157 3.309702 1.027279 3.734828 5.485264 14 H 3.377533 4.906421 2.977020 1.026598 3.960715 15 H 4.059459 3.714671 4.888122 3.340994 1.648480 16 H 1.027151 3.672446 2.901533 3.379080 4.015892 17 H 4.061487 1.027420 3.321680 4.887253 4.646559 18 H 3.387932 4.034238 1.026749 2.982762 5.219731 19 H 4.055289 4.888447 3.734039 1.027261 3.339646 20 H 3.069136 3.018145 1.026975 3.967267 5.337484 21 H 3.068442 4.884791 3.969396 1.026810 2.628475 22 H 1.027268 3.938376 3.931913 3.067464 2.707465 23 H 3.362362 2.975444 4.903670 4.034819 1.644140 24 H 3.079294 1.026896 3.013050 4.881104 4.657910 11 12 13 14 15 11 H 0.000000 12 H 2.953124 0.000000 13 H 4.549519 4.320282 0.000000 14 H 4.383616 5.526854 3.577601 0.000000 15 H 4.371332 3.559373 5.193006 4.348690 0.000000 16 H 1.651364 4.104923 3.915595 3.328661 4.957279 17 H 3.922798 1.653700 3.231202 5.363641 4.041091 18 H 4.121839 4.944875 1.654065 2.472248 5.374439 19 H 4.949028 5.369172 4.072346 1.655087 3.259235 20 H 3.414152 3.953505 1.649176 3.762210 5.481620 21 H 3.999105 5.216425 4.650964 1.644348 3.378460 22 H 1.645958 4.046206 4.876987 3.404944 4.017698 23 H 3.301456 2.469194 5.359952 4.942405 1.654728 24 H 2.717925 1.646479 3.330139 5.207072 4.635869 16 17 18 19 20 16 H 0.000000 17 H 4.549039 0.000000 18 H 2.964441 4.331424 0.000000 19 H 4.381290 5.196981 3.579326 0.000000 20 H 2.697604 3.352501 1.646717 4.648781 0.000000 21 H 3.420341 5.488154 3.769926 1.648381 4.641758 22 H 1.646324 4.883678 4.046663 4.001959 4.006769 23 H 4.368782 3.572037 5.526468 4.333805 5.200114 24 H 3.411707 1.648777 3.954885 5.485605 2.613764 21 22 23 24 21 H 0.000000 22 H 2.685680 0.000000 23 H 3.962298 3.398046 0.000000 24 H 5.337923 4.021921 3.763656 0.000000 Stoichiometry H17N5ORu(2+) Framework group C1[X(H17N5ORu)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.025538 2.593580 -1.212328 2 8 0 0.037240 2.155801 -0.336735 3 1 0 0.057147 2.823580 0.378727 4 44 0 -0.000016 0.006500 -0.002860 5 7 0 -1.562701 0.273926 1.532588 6 7 0 -0.043455 -2.167596 0.342058 7 7 0 1.597303 0.213001 1.506871 8 7 0 1.568724 -0.269779 -1.530640 9 7 0 -1.596086 -0.209743 -1.512830 10 1 0 -2.329190 -0.398115 1.411032 11 1 0 0.423183 -2.429886 1.218609 12 1 0 1.258104 0.111016 2.470672 13 1 0 2.038340 0.617577 -1.748269 14 1 0 -1.259292 -0.609009 -2.396606 15 1 0 -1.980642 1.211336 1.486319 16 1 0 0.419964 -2.688215 -0.412421 17 1 0 2.059357 1.128381 1.442234 18 1 0 1.212529 -0.651108 -2.414906 19 1 0 -2.033256 0.693854 -1.731143 20 1 0 2.295225 -0.917542 -1.203106 21 1 0 -2.345633 -0.828614 -1.181897 22 1 0 -1.002248 -2.531483 0.401907 23 1 0 -1.210825 0.142684 2.488062 24 1 0 2.327539 -0.497107 1.376419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3958741 1.3897721 1.3643900 Isotopes: H-1,O-16,H-1,Ru-102,N-14,N-14,N-14,N-14,N-14,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Leave Link 202 at Tue Jul 03 20:30:23 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions 264 primitive gaussians 37 alpha electrons 37 beta electrons nuclear repulsion energy 512.2634844909 Hartrees. Leave Link 301 at Tue Jul 03 20:30:27 2001, MaxMem= 6291456 cpu: 3.0 (Enter C:\G98W\l302.exe) One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2614 LenP2D= 11123. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-04 NBFU= 110 Leave Link 302 at Tue Jul 03 20:30:46 2001, MaxMem= 6291456 cpu: 18.0 (Enter C:\G98W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 03 20:30:48 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Tue Jul 03 20:30:49 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l502.exe) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000 ScaDFX= 0.8000 0.7200 1.0000 0.8100 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Virtual orbitals will be shifted by 0.100 hartree. Integral symmetry usage will be decided dynamically. IEnd= 52099 IEndB= 52099 NGot= 6291456 MDV= 6262214 LenX= 6262214 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. No pruned grid is available for atomic number 44. E=-0.954375377456822D+03 DIIS: error= 1.24D-01 at cycle 1. T= 801. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 36.95e < EF 0.05e >EF Err=4.1D-11 RMSDP=4.63D-02 MaxDP=9.26D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 3.40D-02 CP: 4.44D-01 E=-0.960799302794781D+03 Delta-E= -6.423925337959 DIIS: error= 1.76D-01 at cycle 2. T= 801. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.99D-02 MaxDP=6.29D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.59D-02 CP: 5.62D-01 6.10D-01 E=-0.960158796454973D+03 Delta-E= 0.640506339809 DIIS: error= 2.05D-01 at cycle 3. Coeff:-0.534D+00-0.466D+00 T= 801. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=3.4D-12 RMSDP=1.50D-02 MaxDP=3.26D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 9.03D-03 CP: 4.96D-01 7.35D-01 5.90D-01 E=-0.964844120734045D+03 Delta-E= -4.685324279072 DIIS: error= 3.36D-02 at cycle 4. Coeff:-0.141D+00-0.126D-01-0.847D+00 T= 801. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=7.6D-12 RMSDP=3.84D-03 MaxDP=7.04D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 3.05D-03 CP: 4.83D-01 7.74D-01 5.33D-01 8.92D-01 E=-0.964930371279245D+03 Delta-E= -0.086250545200 DIIS: error= 2.47D-02 at cycle 5. Coeff:-0.424D-01 0.412D-01-0.473D+00-0.526D+00 T= 737. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.40D-03 MaxDP=4.15D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.05D-03 CP: 4.80D-01 7.74D-01 5.31D-01 9.35D-01 7.32D-01 E=-0.964955548985510D+03 Delta-E= -0.025177706265 DIIS: error= 3.19D-03 at cycle 6. Coeff:-0.224D-02 0.356D-02-0.169D-01 0.115D+00-0.110D+01 T= 463. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=4.19D-04 MaxDP=9.89D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.77D-04 CP: 4.79D-01 7.72D-01 5.32D-01 9.52D-01 6.97D-01 CP: 1.23D+00 E=-0.964956437429375D+03 Delta-E= -0.000888443864 DIIS: error= 6.08D-04 at cycle 7. Coeff: 0.134D-02-0.150D-02 0.206D-01 0.283D-01-0.374D-01-0.101D+01 RMSDP=1.57D-04 MaxDP=3.91D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 7.64D-05 CP: 4.79D-01 7.72D-01 5.32D-01 9.56D-01 7.08D-01 CP: 1.32D+00 1.28D+00 E=-0.964956514761770D+03 Delta-E= -0.000077332396 DIIS: error= 3.67D-04 at cycle 8. Coeff: 0.858D-03-0.114D-02 0.119D-01-0.243D-02 0.108D+00-0.471D+00 Coeff:-0.647D+00 RMSDP=6.86D-05 MaxDP=2.12D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.21D-05 CP: 4.79D-01 7.72D-01 5.33D-01 9.57D-01 7.16D-01 CP: 1.35D+00 1.41D+00 1.30D+00 E=-0.964956536235915D+03 Delta-E= -0.000021474145 DIIS: error= 1.56D-04 at cycle 9. Coeff: 0.925D-04 0.443D-04-0.130D-02-0.921D-02 0.497D-01 0.175D+00 Coeff:-0.954D-01-0.112D+01 RMSDP=4.30D-05 MaxDP=1.26D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.45D-05 CP: 4.79D-01 7.72D-01 5.33D-01 9.58D-01 7.20D-01 CP: 1.37D+00 1.50D+00 1.52D+00 1.39D+00 E=-0.964956541631351D+03 Delta-E= -0.000005395436 DIIS: error= 6.49D-05 at cycle 10. Coeff:-0.556D-04 0.116D-03-0.169D-02-0.127D-02 0.428D-02 0.106D+00 Coeff: 0.325D-01-0.210D+00-0.930D+00 RMSDP=1.82D-05 MaxDP=4.78D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.80D-06 CP: 4.79D-01 7.72D-01 5.33D-01 9.59D-01 7.21D-01 CP: 1.38D+00 1.53D+00 1.64D+00 1.57D+00 1.26D+00 E=-0.964956542596340D+03 Delta-E= -0.000000964990 DIIS: error= 2.62D-05 at cycle 11. Coeff:-0.350D-04 0.561D-04-0.742D-03 0.583D-03-0.291D-02 0.418D-01 Coeff: 0.307D-01 0.935D-02-0.369D+00-0.710D+00 RMSDP=7.62D-06 MaxDP=1.77D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.89D-06 CP: 4.79D-01 7.72D-01 5.33D-01 9.59D-01 7.21D-01 CP: 1.38D+00 1.54D+00 1.68D+00 1.65D+00 1.40D+00 CP: 1.44D+00 E=-0.964956542790352D+03 Delta-E= -0.000000194012 DIIS: error= 1.54D-05 at cycle 12. Coeff: 0.189D-05-0.155D-04 0.278D-03 0.488D-03-0.166D-02-0.184D-01 Coeff: 0.190D-02 0.655D-01 0.257D+00-0.118D+00-0.119D+01 RMSDP=4.35D-06 MaxDP=1.22D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 4.79D-01 7.72D-01 5.33D-01 9.59D-01 7.21D-01 CP: 1.38D+00 1.55D+00 1.70D+00 1.70D+00 1.52D+00 CP: 1.82D+00 1.51D+00 E=-0.964956542843855D+03 Delta-E= -0.000000053503 DIIS: error= 8.00D-06 at cycle 13. Coeff: 0.730D-05-0.817D-05 0.109D-03-0.289D-03 0.709D-03-0.531D-02 Coeff:-0.426D-02-0.457D-02 0.467D-01 0.152D+00 0.397D+00-0.158D+01 RMSDP=2.30D-06 MaxDP=7.60D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.91D-07 CP: 4.79D-01 7.72D-01 5.33D-01 9.59D-01 7.22D-01 CP: 1.38D+00 1.55D+00 1.71D+00 1.72D+00 1.58D+00 CP: 2.08D+00 1.94D+00 1.68D+00 E=-0.964956542856563D+03 Delta-E= -0.000000012709 DIIS: error= 3.47D-06 at cycle 14. Coeff: 0.253D-05-0.162D-05 0.622D-05-0.121D-03 0.273D-03-0.220D-04 Coeff:-0.133D-02-0.743D-02-0.103D-01 0.690D-01 0.247D+00-0.163D+00 Coeff:-0.113D+01 RMSDP=1.02D-06 MaxDP=3.47D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 1.26D-07 CP: 4.79D-01 7.72D-01 5.33D-01 9.59D-01 7.22D-01 CP: 1.38D+00 1.55D+00 1.71D+00 1.73D+00 1.60D+00 CP: 2.20D+00 2.16D+00 2.05D+00 1.42D+00 E=-0.964956542858660D+03 Delta-E= -0.000000002097 DIIS: error= 1.44D-06 at cycle 15. Coeff: 0.447D-06 0.488D-06-0.154D-04-0.240D-05 0.322D-05 0.829D-03 Coeff:-0.159D-04-0.292D-02-0.152D-01 0.131D-01 0.698D-01 0.284D+00 Coeff:-0.627D+00-0.722D+00 RMSDP=4.39D-07 MaxDP=1.50D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 6.24D-08 CP: 4.79D-01 7.72D-01 5.33D-01 9.59D-01 7.22D-01 CP: 1.38D+00 1.55D+00 1.72D+00 1.73D+00 1.61D+00 CP: 2.25D+00 2.25D+00 2.22D+00 1.69D+00 1.31D+00 E=-0.964956542858955D+03 Delta-E= -0.000000000294 DIIS: error= 5.81D-07 at cycle 16. Coeff:-0.324D-06 0.571D-06-0.516D-05 0.242D-04-0.452D-04 0.168D-03 Coeff: 0.118D-03 0.600D-03-0.187D-02-0.751D-02-0.234D-01 0.110D+00 Coeff: 0.981D-01-0.554D-01-0.112D+01 RMSDP=1.87D-07 MaxDP=6.53D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.96D-08 CP: 4.79D-01 7.72D-01 5.33D-01 9.59D-01 7.22D-01 CP: 1.38D+00 1.55D+00 1.72D+00 1.73D+00 1.61D+00 CP: 2.27D+00 2.30D+00 2.30D+00 1.86D+00 1.53D+00 CP: 1.21D+00 E=-0.964956542859224D+03 Delta-E= -0.000000000269 DIIS: error= 2.16D-07 at cycle 17. Coeff:-0.955D-07 0.261D-09 0.115D-05-0.199D-05 0.116D-04-0.549D-04 Coeff:-0.266D-04 0.142D-03 0.830D-03-0.659D-03-0.148D-02-0.281D-01 Coeff: 0.723D-01 0.763D-01 0.263D+00-0.138D+01 RMSDP=7.26D-08 MaxDP=2.53D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 5.73D-09 CP: 4.79D-01 7.72D-01 5.33D-01 9.59D-01 7.22D-01 CP: 1.38D+00 1.55D+00 1.72D+00 1.73D+00 1.62D+00 CP: 2.27D+00 2.31D+00 2.33D+00 1.92D+00 1.66D+00 CP: 1.39D+00 1.49D+00 E=-0.964956542859440D+03 Delta-E= -0.000000000216 DIIS: error= 7.79D-08 at cycle 18. Coeff: 0.173D-08-0.538D-07 0.501D-06-0.219D-05 0.364D-05-0.121D-04 Coeff:-0.482D-05-0.310D-04 0.173D-03 0.390D-03 0.159D-02-0.122D-01 Coeff: 0.601D-02 0.227D-01 0.134D+00 0.105D+00-0.126D+01 RMSDP=2.67D-08 MaxDP=9.37D-07 Cycle 19 Pass 1 IDiag 1: RMSU= 2.19D-09 CP: 4.79D-01 7.72D-01 5.33D-01 9.59D-01 7.22D-01 CP: 1.38D+00 1.55D+00 1.72D+00 1.73D+00 1.62D+00 CP: 2.28D+00 2.32D+00 2.34D+00 1.94D+00 1.71D+00 CP: 1.46D+00 1.77D+00 1.51D+00 E=-0.964956542859711D+03 Delta-E= -0.000000000271 DIIS: error= 2.77D-08 at cycle 19. Coeff: 0.144D-07-0.291D-07 0.370D-07-0.684D-06-0.708D-06 0.379D-05 Coeff: 0.587D-05-0.350D-04-0.422D-04 0.236D-03 0.804D-03-0.143D-02 Coeff:-0.727D-02 0.119D-02 0.259D-01 0.282D+00-0.421D+00-0.881D+00 RMSDP=9.82D-09 MaxDP=3.41D-07 SCF Done: E(RB+HF-LYP) = -452.693058369 A.U. after 19 cycles Convg = 0.9822D-08 -V/T = 2.1631 S**2 = 0.0000 KE= 3.892222048555D+02 PE=-2.037839745549D+03 EE= 6.836609978338D+02 Leave Link 502 at Tue Jul 03 22:04:41 2001, MaxMem= 6291456 cpu: 5630.0 (Enter C:\G98W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2614 LenP2D= 11123. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 03 22:05:09 2001, MaxMem= 6291456 cpu: 27.0 (Enter C:\G98W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 03 22:05:09 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. No pruned grid is available for atomic number 44. Leave Link 703 at Tue Jul 03 22:19:02 2001, MaxMem= 6291456 cpu: 832.0 (Enter C:\G98W\l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001307803 0.001321457 -0.001494487 2 8 -0.008640524 0.000029518 0.000033764 3 1 0.000944737 -0.001562958 0.001535758 4 44 0.014196092 0.000333188 -0.000204464 5 7 0.000066075 0.001126251 0.000281819 6 7 -0.000650800 0.000183819 0.000297383 7 7 0.000095296 -0.000240848 -0.001102727 8 7 0.000287139 -0.000991392 -0.000484008 9 7 0.000363245 0.000492457 0.000941158 10 1 -0.000418898 0.000052248 0.000112109 11 1 -0.000795958 -0.000151617 -0.000020187 12 1 -0.000822739 -0.000111302 0.000046089 13 1 -0.000201446 0.001055631 0.000345423 14 1 -0.000942642 -0.000123559 -0.000121677 15 1 -0.000055263 -0.001034308 -0.000243357 16 1 -0.000733367 0.000055156 -0.000094715 17 1 -0.000074337 0.000272033 0.001098731 18 1 -0.000908572 0.000108425 0.000127449 19 1 -0.000219856 -0.000327501 -0.001097727 20 1 -0.000472749 -0.000137986 0.000064471 21 1 -0.000510578 -0.000079232 0.000138251 22 1 -0.000591048 -0.000205874 -0.000219630 23 1 -0.000835141 -0.000026212 0.000029832 24 1 -0.000386470 -0.000037392 0.000030743 ------------------------------------------------------------------- Cartesian Forces: Max 0.014196092 RMS 0.002055500 Leave Link 716 at Tue Jul 03 22:19:03 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006390641 RMS 0.000813186 Search for a local minimum. Step number 2 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.29D+00 RLast= 2.87D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.02715 0.02736 0.02791 Eigenvalues --- 0.02792 0.02897 0.02902 0.02922 0.02937 Eigenvalues --- 0.03168 0.03190 0.05987 0.06038 0.06203 Eigenvalues --- 0.09625 0.09821 0.10456 0.10625 0.10808 Eigenvalues --- 0.10810 0.10825 0.10839 0.10852 0.10864 Eigenvalues --- 0.11239 0.12615 0.15824 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16373 0.39877 Eigenvalues --- 0.41586 0.43134 0.43141 0.43160 0.43170 Eigenvalues --- 0.43171 0.43173 0.43191 0.43194 0.43197 Eigenvalues --- 0.43210 0.43221 0.43324 0.43337 0.43347 Eigenvalues --- 0.434581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.74032954D-04. Quartic linear search produced a step of 0.10464. Iteration 1 RMS(Cart)= 0.01318102 RMS(Int)= 0.00017566 Iteration 2 RMS(Cart)= 0.00024440 RMS(Int)= 0.00007029 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85005 -0.00239 -0.01404 0.00633 -0.00771 1.84234 R2 1.84982 -0.00233 -0.01406 0.00651 -0.00756 1.84226 R3 4.11091 0.00639 0.01004 0.04007 0.05011 4.16101 R4 4.17073 0.00014 -0.00020 0.00167 0.00146 4.17220 R5 4.16064 -0.00277 -0.00250 -0.02477 -0.02727 4.13337 R6 4.17170 -0.00005 -0.00020 -0.00023 -0.00043 4.17127 R7 4.17086 -0.00006 -0.00040 -0.00003 -0.00043 4.17043 R8 4.17206 -0.00017 -0.00038 -0.00116 -0.00154 4.17053 R9 1.94001 -0.00018 -0.00014 -0.00033 -0.00046 1.93954 R10 1.94151 -0.00038 0.00019 -0.00112 -0.00094 1.94057 R11 1.94005 -0.00024 -0.00012 -0.00050 -0.00063 1.93943 R12 1.94090 -0.00031 -0.00009 -0.00070 -0.00079 1.94010 R13 1.94103 -0.00036 -0.00006 -0.00087 -0.00093 1.94011 R14 1.94125 -0.00050 -0.00004 -0.00124 -0.00128 1.93998 R15 1.94042 -0.00030 -0.00012 -0.00067 -0.00079 1.93963 R16 1.94154 -0.00039 0.00019 -0.00116 -0.00097 1.94057 R17 1.94055 -0.00024 -0.00015 -0.00047 -0.00062 1.93993 R18 1.94128 -0.00030 0.00019 -0.00095 -0.00075 1.94052 R19 1.94027 -0.00017 -0.00011 -0.00033 -0.00044 1.93983 R20 1.94070 -0.00030 -0.00014 -0.00065 -0.00079 1.93991 R21 1.93999 -0.00019 -0.00011 -0.00039 -0.00050 1.93949 R22 1.94124 -0.00030 0.00019 -0.00093 -0.00074 1.94050 R23 1.94039 -0.00034 -0.00013 -0.00076 -0.00089 1.93950 A1 1.92718 -0.00033 -0.00783 0.00718 -0.00066 1.92652 A2 2.18813 -0.00026 0.00359 -0.00608 -0.00249 2.18564 A3 2.16781 0.00059 0.00424 -0.00104 0.00319 2.17100 A4 1.56998 -0.00077 -0.00248 -0.00979 -0.01225 1.55774 A5 1.57095 -0.00082 -0.00276 -0.01069 -0.01343 1.55752 A6 1.57606 -0.00107 -0.00294 -0.01383 -0.01675 1.55931 A7 1.57498 -0.00100 -0.00276 -0.01261 -0.01535 1.55963 A8 1.56749 0.00097 0.00280 0.01288 0.01565 1.58314 A9 1.59600 0.00018 0.00016 0.00178 0.00168 1.59768 A10 1.54661 -0.00007 0.00008 -0.00067 -0.00087 1.54574 A11 1.57030 0.00079 0.00275 0.01021 0.01293 1.58323 A12 1.56965 0.00087 0.00262 0.01074 0.01334 1.58300 A13 1.56696 0.00104 0.00277 0.01310 0.01585 1.58281 A14 1.54161 -0.00005 0.00006 -0.00044 -0.00066 1.54095 A15 1.59895 -0.00004 0.00003 -0.00045 -0.00074 1.59821 A16 1.94652 0.00039 0.00000 0.00530 0.00528 1.95180 A17 1.94685 -0.00135 -0.00088 -0.01170 -0.01255 1.93430 A18 1.97068 0.00030 -0.00015 0.00310 0.00288 1.97356 A19 1.86317 0.00049 0.00038 0.00124 0.00169 1.86487 A20 1.85711 -0.00023 0.00067 0.00397 0.00454 1.86165 A21 1.87337 0.00047 0.00008 -0.00152 -0.00146 1.87191 A22 1.95725 -0.00075 -0.00066 -0.00477 -0.00544 1.95181 A23 1.95684 -0.00060 -0.00082 -0.00333 -0.00417 1.95267 A24 1.95770 -0.00026 -0.00048 -0.00053 -0.00101 1.95669 A25 1.86760 0.00067 0.00057 0.00273 0.00328 1.87087 A26 1.85862 0.00056 0.00077 0.00338 0.00415 1.86277 A27 1.85912 0.00051 0.00081 0.00335 0.00416 1.86328 A28 1.97534 0.00034 -0.00017 0.00329 0.00306 1.97840 A29 1.94520 -0.00142 -0.00097 -0.01185 -0.01279 1.93241 A30 1.94225 0.00030 0.00000 0.00461 0.00459 1.94684 A31 1.87140 0.00050 0.00014 -0.00117 -0.00105 1.87035 A32 1.86029 -0.00023 0.00071 0.00356 0.00418 1.86447 A33 1.86325 0.00057 0.00040 0.00196 0.00243 1.86569 A34 1.94275 -0.00142 -0.00100 -0.01210 -0.01308 1.92967 A35 1.97802 0.00009 -0.00028 0.00116 0.00079 1.97882 A36 1.94013 0.00060 0.00014 0.00723 0.00737 1.94751 A37 1.87229 0.00059 -0.00006 -0.00161 -0.00174 1.87055 A38 1.86399 0.00043 0.00052 0.00180 0.00243 1.86642 A39 1.86067 -0.00022 0.00079 0.00394 0.00465 1.86532 A40 1.97111 0.00008 -0.00026 0.00122 0.00087 1.97198 A41 1.94642 -0.00150 -0.00091 -0.01292 -0.01381 1.93261 A42 1.94586 0.00065 0.00017 0.00756 0.00773 1.95359 A43 1.87419 0.00062 -0.00013 -0.00147 -0.00167 1.87252 A44 1.85722 -0.00022 0.00075 0.00435 0.00501 1.86224 A45 1.86293 0.00045 0.00049 0.00176 0.00235 1.86528 A46 3.14204 0.00003 0.00000 0.00041 0.00041 3.14245 A47 3.13761 0.00012 0.00007 0.00128 0.00135 3.13896 A48 3.14058 -0.00011 -0.00011 -0.00108 -0.00114 3.13944 D1 -2.32788 0.00011 -0.00002 -0.00132 -0.00134 -2.32922 D2 2.35931 -0.00008 -0.00012 -0.00310 -0.00320 2.35611 D3 0.81770 -0.00002 -0.00009 -0.00260 -0.00269 0.81500 D4 -0.78128 0.00004 -0.00001 -0.00202 -0.00206 -0.78334 D5 0.79984 0.00008 0.00005 0.00426 0.00431 0.80415 D6 -0.79616 -0.00010 -0.00005 0.00248 0.00245 -0.79371 D7 -2.33777 -0.00004 -0.00002 0.00298 0.00296 -2.33481 D8 2.34644 0.00001 0.00006 0.00356 0.00359 2.35003 D9 2.64820 -0.00013 -0.00034 -0.00815 -0.00848 2.63972 D10 0.54569 0.00001 0.00006 -0.00505 -0.00498 0.54071 D11 -1.54580 -0.00005 -0.00004 -0.00652 -0.00655 -1.55235 D12 -0.50914 -0.00004 -0.00013 -0.00078 -0.00091 -0.51005 D13 -2.61164 0.00010 0.00027 0.00232 0.00259 -2.60905 D14 1.58005 0.00005 0.00017 0.00085 0.00102 1.58107 D15 2.33201 -0.00010 -0.00022 -0.00464 -0.00481 2.32720 D16 0.25042 -0.00008 -0.00011 -0.00190 -0.00204 0.24838 D17 -1.86102 0.00008 0.00054 0.00641 0.00691 -1.85411 D18 -0.81003 -0.00014 -0.00022 -0.00506 -0.00522 -0.81525 D19 -2.89162 -0.00011 -0.00011 -0.00231 -0.00245 -2.89407 D20 1.28012 0.00005 0.00054 0.00599 0.00650 1.28662 D21 -2.38025 -0.00095 -0.00304 -0.01559 -0.01857 -2.39882 D22 1.82135 -0.00092 -0.00293 -0.01284 -0.01580 1.80555 D23 -0.29010 -0.00076 -0.00228 -0.00454 -0.00685 -0.29695 D24 0.75701 0.00088 0.00247 0.00773 0.01024 0.76725 D25 -1.32458 0.00091 0.00259 0.01048 0.01301 -1.31157 D26 2.84716 0.00107 0.00324 0.01878 0.02196 2.86913 D27 2.61278 -0.00052 -0.00165 -0.00717 -0.00885 2.60393 D28 0.49837 0.00020 0.00084 0.00960 0.01036 0.50872 D29 -1.59569 -0.00062 -0.00192 -0.00958 -0.01173 -1.60742 D30 0.52946 -0.00028 -0.00105 -0.00180 -0.00269 0.52678 D31 -1.58495 0.00044 0.00144 0.01497 0.01652 -1.56844 D32 2.60417 -0.00038 -0.00132 -0.00420 -0.00557 2.59860 D33 -1.58209 0.00030 0.00095 0.01206 0.01317 -1.56892 D34 2.58668 0.00103 0.00343 0.02883 0.03237 2.61905 D35 0.49262 0.00020 0.00068 0.00966 0.01028 0.50291 D36 -1.30885 -0.00014 -0.00019 -0.00527 -0.00546 -1.31431 D37 2.87275 -0.00005 0.00014 -0.00305 -0.00291 2.86984 D38 0.78177 -0.00011 0.00001 -0.00465 -0.00464 0.77713 D39 0.28715 0.00004 -0.00011 -0.00354 -0.00362 0.28353 D40 -1.81444 0.00013 0.00021 -0.00131 -0.00107 -1.81551 D41 2.37777 0.00007 0.00008 -0.00291 -0.00280 2.37497 D42 1.82876 -0.00001 -0.00012 -0.00400 -0.00413 1.82463 D43 -0.27283 0.00007 0.00020 -0.00177 -0.00158 -0.27441 D44 -2.36381 0.00001 0.00007 -0.00337 -0.00331 -2.36711 D45 -2.85547 -0.00006 -0.00018 -0.00451 -0.00472 -2.86019 D46 1.32612 0.00002 0.00015 -0.00228 -0.00217 1.32395 D47 -0.76485 -0.00004 0.00002 -0.00388 -0.00390 -0.76875 D48 1.84371 0.00001 -0.00033 -0.00628 -0.00658 1.83713 D49 -0.26729 0.00016 0.00033 0.00160 0.00196 -0.26533 D50 -2.34503 0.00018 0.00047 0.00393 0.00434 -2.34069 D51 0.27373 0.00080 0.00222 0.00378 0.00603 0.27976 D52 -1.83728 0.00094 0.00288 0.01166 0.01457 -1.82270 D53 2.36817 0.00097 0.00302 0.01399 0.01695 2.38513 D54 -1.29374 -0.00018 -0.00065 -0.00936 -0.00997 -1.30372 D55 2.87843 -0.00004 0.00002 -0.00148 -0.00143 2.87700 D56 0.80070 -0.00002 0.00015 0.00085 0.00095 0.80165 D57 -2.86341 -0.00103 -0.00319 -0.01980 -0.02294 -2.88635 D58 1.30876 -0.00089 -0.00252 -0.01192 -0.01440 1.29437 D59 -0.76897 -0.00086 -0.00239 -0.00960 -0.01202 -0.78099 D60 -2.59775 -0.00103 -0.00347 -0.03070 -0.03428 -2.63203 D61 1.57207 -0.00030 -0.00097 -0.01399 -0.01512 1.55695 D62 -0.50919 -0.00019 -0.00071 -0.01099 -0.01165 -0.52084 D63 1.57306 -0.00044 -0.00139 -0.01706 -0.01856 1.55450 D64 -0.54031 0.00028 0.00110 -0.00035 0.00060 -0.53971 D65 -2.62157 0.00040 0.00137 0.00265 0.00407 -2.61750 D66 -0.50472 -0.00023 -0.00080 -0.01240 -0.01313 -0.51785 D67 -2.61809 0.00050 0.00170 0.00432 0.00603 -2.61206 D68 1.58384 0.00062 0.00196 0.00731 0.00950 1.59334 D69 0.27859 -0.00001 -0.00033 0.00256 0.00219 0.28078 D70 -1.83368 0.00020 0.00069 0.01277 0.01343 -1.82025 D71 2.35422 -0.00001 -0.00024 0.00164 0.00145 2.35567 D72 -2.86254 0.00001 -0.00034 0.00296 0.00259 -2.85995 D73 1.30837 0.00023 0.00069 0.01316 0.01383 1.32220 D74 -0.78691 0.00002 -0.00024 0.00204 0.00185 -0.78506 D75 -1.29220 0.00078 0.00234 0.01286 0.01513 -1.27708 D76 2.87871 0.00099 0.00336 0.02306 0.02637 2.90507 D77 0.78343 0.00079 0.00244 0.01194 0.01439 0.79782 D78 1.85372 -0.00105 -0.00318 -0.01044 -0.01363 1.84008 D79 -0.25855 -0.00084 -0.00215 -0.00024 -0.00239 -0.26095 D80 -2.35383 -0.00104 -0.00308 -0.01137 -0.01437 -2.36821 D81 1.83994 -0.00030 -0.00090 -0.01490 -0.01577 1.82417 D82 -0.27256 -0.00007 0.00014 -0.00442 -0.00425 -0.27681 D83 -2.35311 -0.00007 0.00002 -0.00306 -0.00309 -2.35620 D84 -2.87336 -0.00104 -0.00331 -0.02439 -0.02764 -2.90100 D85 1.29732 -0.00081 -0.00227 -0.01391 -0.01611 1.28120 D86 -0.78323 -0.00081 -0.00240 -0.01254 -0.01495 -0.79819 D87 -1.30578 -0.00010 -0.00058 -0.01182 -0.01237 -1.31816 D88 2.86490 0.00013 0.00046 -0.00135 -0.00085 2.86405 D89 0.78435 0.00013 0.00033 0.00002 0.00031 0.78466 D90 0.26376 0.00080 0.00212 -0.00071 0.00141 0.26517 D91 -1.84874 0.00103 0.00316 0.00977 0.01294 -1.83581 D92 2.35389 0.00103 0.00303 0.01114 0.01410 2.36799 Item Value Threshold Converged? Maximum Force 0.006391 0.000450 NO RMS Force 0.000813 0.000300 NO Maximum Displacement 0.061925 0.001800 NO RMS Displacement 0.013165 0.001200 NO Predicted change in Energy=-4.777159D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Tue Jul 03 22:19:11 2001, MaxMem= 6291456 cpu: 7.0 (Enter C:\G98W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.719245 -0.592932 0.622351 2 8 0 -2.175379 -0.033285 0.037984 3 1 0 -2.744391 0.519313 -0.528811 4 44 0 0.025949 0.001174 0.000727 5 7 0 -0.037214 2.208063 0.013971 6 7 0 2.212597 0.036982 -0.038152 7 7 0 -0.039944 -0.046833 -2.205110 8 7 0 0.034832 -2.205629 -0.017407 9 7 0 0.037971 0.043590 2.207234 10 1 0 0.617182 2.604504 0.698088 11 1 0 2.573855 0.290029 -0.965237 12 1 0 0.181233 0.856899 -2.638543 13 1 0 -0.891927 -2.567951 -0.271028 14 1 0 0.291578 -0.859340 2.624085 15 1 0 -0.973481 2.545013 0.267749 16 1 0 2.614586 -0.875764 0.205427 17 1 0 -0.973107 -0.320754 -2.534823 18 1 0 0.284625 -2.619395 0.888207 19 1 0 -0.887935 0.298298 2.570937 20 1 0 0.699369 -2.574933 -0.707206 21 1 0 0.702420 0.734632 2.573760 22 1 0 2.599767 0.717609 0.625730 23 1 0 0.199646 2.622740 -0.894452 24 1 0 0.624013 -0.730140 -2.587335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.974926 0.000000 3 H 1.600905 0.974883 0.000000 4 Ru 2.876712 2.201913 2.867693 0.000000 5 N 3.925428 3.097735 3.236556 2.207832 0.000000 6 N 5.015588 4.389199 5.004510 2.187287 3.126973 7 N 3.933372 3.097053 3.231800 2.207343 3.163682 8 N 3.254999 3.099545 3.925674 2.206895 4.414391 9 N 3.243340 3.100076 3.931131 2.206947 3.082369 10 H 4.621805 3.897700 4.141676 2.759202 1.026361 11 H 5.596156 4.864792 5.341046 2.740136 3.384580 12 H 4.598718 3.675574 3.622735 2.778871 2.984827 13 H 2.835122 2.857843 3.609608 2.741669 4.860253 14 H 3.625323 3.668264 4.588959 2.773635 4.041010 15 H 3.608342 2.853939 2.806081 2.746139 1.026905 16 H 5.357571 4.866371 5.586052 2.740796 4.071693 17 H 3.618125 2.854371 2.804860 2.744224 3.710412 18 H 3.633244 3.669122 4.586323 2.778833 4.916525 19 H 2.818683 2.860648 3.619905 2.743984 3.302878 20 H 4.169289 3.908894 4.633105 2.755175 4.892821 21 H 4.156707 3.911723 4.642501 2.759723 3.044763 22 H 5.478086 4.869426 5.471043 2.743802 3.090206 23 H 4.600126 3.683021 3.636681 2.775630 1.026300 24 H 4.636624 3.900577 4.140628 2.755098 3.979579 6 7 8 9 10 6 N 0.000000 7 N 3.126768 0.000000 8 N 3.126083 3.074416 0.000000 9 N 3.125827 4.413958 3.163545 0.000000 10 H 3.111200 3.986222 4.897799 3.028413 0.000000 11 H 1.026658 2.912509 3.684199 4.068907 3.457168 12 H 3.400109 1.026408 4.033716 4.915643 3.791738 13 H 4.059307 3.289769 1.026880 3.718418 5.474567 14 H 3.403118 4.908279 2.975884 1.026335 3.976644 15 H 4.066311 3.701917 4.864833 3.322914 1.648921 16 H 1.026660 3.680265 2.910898 3.389894 4.042845 17 H 4.063257 1.026906 3.302436 4.862317 4.640891 18 H 3.410507 4.036339 1.026516 2.981972 5.237925 19 H 4.060656 4.863006 3.717616 1.026869 3.330394 20 H 3.091860 3.030113 1.026557 3.973420 5.367324 21 H 3.096681 4.898918 3.975544 1.026339 2.649874 22 H 1.026592 3.945391 3.941806 3.085167 2.737928 23 H 3.386941 2.983597 4.910144 4.037153 1.646466 24 H 3.100067 1.026569 3.021380 4.891829 4.681228 11 12 13 14 15 11 H 0.000000 12 H 2.974211 0.000000 13 H 4.545505 4.299580 0.000000 14 H 4.406026 5.536506 3.563946 0.000000 15 H 4.380502 3.553818 5.141919 4.329240 0.000000 16 H 1.652630 4.124499 3.922517 3.353586 4.957804 17 H 3.926525 1.652309 3.190808 5.338898 4.008370 18 H 4.140117 4.953107 1.652496 2.472067 5.351533 19 H 4.948594 5.347320 4.036355 1.653542 3.218652 20 H 3.433407 3.971900 1.650007 3.769225 5.473829 21 H 4.027957 5.239722 4.641315 1.646836 3.376953 22 H 1.647626 4.064995 4.877602 3.436267 4.029350 23 H 3.329177 2.482013 5.340736 4.951104 1.653172 24 H 2.733831 1.648444 3.322786 5.223610 4.629267 16 17 18 19 20 16 H 0.000000 17 H 4.548467 0.000000 18 H 2.989173 4.310774 0.000000 19 H 4.386538 5.143857 3.566428 0.000000 20 H 2.718112 3.349430 1.649040 4.639096 0.000000 21 H 3.443654 5.478946 3.776922 1.649128 4.660254 22 H 1.647941 4.881877 4.069935 4.015436 4.028531 23 H 4.391036 3.567958 5.537605 4.312166 5.224996 24 H 3.432654 1.649590 3.970373 5.472791 2.635114 21 22 23 24 21 H 0.000000 22 H 2.719382 0.000000 23 H 3.980732 3.420681 0.000000 24 H 5.365502 4.040219 3.779913 0.000000 Stoichiometry H17N5ORu(2+) Framework group C1[X(H17N5ORu)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.000673 -2.711186 0.911901 2 8 0 0.009033 -2.182782 0.092649 3 1 0 0.017345 -2.766745 -0.687937 4 44 0 -0.001046 0.017157 -0.000029 5 7 0 -1.579866 -0.083814 -1.540048 6 7 0 -0.010867 2.202379 -0.094528 7 7 0 1.583779 -0.069537 -1.534037 8 7 0 1.581439 0.063807 1.537486 9 7 0 -1.582076 0.050091 1.539410 10 1 0 -2.346180 0.570348 -1.344470 11 1 0 0.458784 2.550120 -0.938644 12 1 0 1.244366 0.131806 -2.481546 13 1 0 2.022372 -0.859028 1.629335 14 1 0 -1.234114 0.323264 2.465512 15 1 0 -1.992915 -1.023202 -1.578443 16 1 0 0.465066 2.622373 0.712394 17 1 0 2.015342 -1.001041 -1.558303 18 1 0 1.237943 0.329549 2.467608 19 1 0 -2.013938 -0.876446 1.636793 20 1 0 2.325402 0.727797 1.293655 21 1 0 -2.334794 0.706122 1.301900 22 1 0 -0.963685 2.584282 -0.107929 23 1 0 -1.237642 0.136958 -2.482085 24 1 0 2.334935 0.602291 -1.338451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3930365 1.3904670 1.3610594 Isotopes: H-1,O-16,H-1,Ru-102,N-14,N-14,N-14,N-14,N-14,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Leave Link 202 at Tue Jul 03 22:19:12 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions 264 primitive gaussians 37 alpha electrons 37 beta electrons nuclear repulsion energy 512.0419855531 Hartrees. Leave Link 301 at Tue Jul 03 22:19:14 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l302.exe) One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2613 LenP2D= 11126. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-04 NBFU= 110 Leave Link 302 at Tue Jul 03 22:19:33 2001, MaxMem= 6291456 cpu: 18.0 (Enter C:\G98W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Tue Jul 03 22:19:35 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Tue Jul 03 22:19:36 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l502.exe) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000 ScaDFX= 0.8000 0.7200 1.0000 0.8100 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Virtual orbitals will be shifted by 0.100 hartree. Integral symmetry usage will be decided dynamically. IEnd= 52099 IEndB= 52099 NGot= 6291456 MDV= 6262214 LenX= 6262214 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. No pruned grid is available for atomic number 44. E=-0.952186346242752D+03 DIIS: error= 1.24D-01 at cycle 1. T= 802. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=7.9D-11 RMSDP=4.96D-02 MaxDP=9.33D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 3.56D-02 CP: 4.04D-01 E=-0.958951168407621D+03 Delta-E= -6.764822164870 DIIS: error= 2.89D-01 at cycle 2. T= 802. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=3.41D-02 MaxDP=6.98D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.81D-02 CP: 5.62D-01 5.26D-01 E=-0.958340072664175D+03 Delta-E= 0.611095743446 DIIS: error= 2.48D-01 at cycle 3. Coeff:-0.524D+00-0.476D+00 T= 802. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.76D-02 MaxDP=3.63D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.03D-02 CP: 4.86D-01 6.75D-01 5.56D-01 E=-0.964591850189085D+03 Delta-E= -6.251777524910 DIIS: error= 5.44D-02 at cycle 4. Coeff:-0.124D+00 0.406D-02-0.880D+00 T= 802. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=4.56D-03 MaxDP=7.93D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 3.74D-03 CP: 4.72D-01 7.19D-01 5.03D-01 8.79D-01 E=-0.964693813764083D+03 Delta-E= -0.101963574998 DIIS: error= 3.03D-02 at cycle 5. Coeff:-0.401D-01 0.463D-01-0.503D+00-0.503D+00 T= 780. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=2.7D-12 RMSDP=1.61D-03 MaxDP=4.73D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.00D-03 CP: 4.70D-01 7.22D-01 4.98D-01 9.02D-01 6.75D-01 E=-0.964734616676853D+03 Delta-E= -0.040802912770 DIIS: error= 3.89D-03 at cycle 6. Coeff:-0.453D-02 0.534D-02-0.298D-01 0.887D-01-0.106D+01 T= 531. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=4.22D-04 MaxDP=8.29D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.73D-04 CP: 4.69D-01 7.22D-01 4.98D-01 9.10D-01 5.98D-01 CP: 1.10D+00 E=-0.964735671408527D+03 Delta-E= -0.001054731674 DIIS: error= 1.18D-03 at cycle 7. Coeff:-0.124D-02 0.131D-02 0.250D-03 0.510D-01-0.466D+00-0.585D+00 T= 359. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=9.69D-05 MaxDP=1.89D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 9.16D-05 CP: 4.69D-01 7.22D-01 4.98D-01 9.09D-01 6.02D-01 CP: 1.11D+00 1.07D+00 E=-0.964735754607678D+03 Delta-E= -0.000083199150 DIIS: error= 4.28D-04 at cycle 8. Coeff: 0.175D-03-0.529D-03 0.769D-02-0.134D-03-0.224D-01-0.149D+00 Coeff:-0.836D+00 RMSDP=4.57D-05 MaxDP=1.47D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.51D-05 CP: 4.69D-01 7.22D-01 4.97D-01 9.09D-01 6.06D-01 CP: 1.12D+00 1.13D+00 1.15D+00 E=-0.964735768700060D+03 Delta-E= -0.000014092383 DIIS: error= 1.73D-04 at cycle 9. Coeff: 0.349D-04 0.775D-04-0.220D-02-0.324D-02 0.215D-01 0.765D-01 Coeff: 0.407D+00-0.150D+01 RMSDP=3.50D-05 MaxDP=1.35D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.30D-05 CP: 4.69D-01 7.22D-01 4.98D-01 9.09D-01 6.08D-01 CP: 1.12D+00 1.17D+00 1.32D+00 1.71D+00 E=-0.964735773318981D+03 Delta-E= -0.000004618920 DIIS: error= 9.48D-05 at cycle 10. Coeff:-0.370D-04 0.139D-03-0.228D-02 0.756D-03 0.827D-02 0.509D-01 Coeff: 0.261D+00 0.183D-01-0.134D+01 RMSDP=2.36D-05 MaxDP=9.09D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.18D-06 CP: 4.69D-01 7.22D-01 4.98D-01 9.09D-01 6.08D-01 CP: 1.13D+00 1.20D+00 1.43D+00 2.20D+00 1.58D+00 E=-0.964735774841423D+03 Delta-E= -0.000001522442 DIIS: error= 4.23D-05 at cycle 11. Coeff:-0.263D-04 0.799D-04-0.978D-03 0.123D-02 0.216D-02 0.165D-01 Coeff: 0.785D-01 0.335D+00-0.666D+00-0.766D+00 RMSDP=1.17D-05 MaxDP=4.34D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.85D-06 CP: 4.69D-01 7.22D-01 4.98D-01 9.09D-01 6.08D-01 CP: 1.13D+00 1.21D+00 1.49D+00 2.45D+00 1.90D+00 CP: 1.30D+00 E=-0.964735775194442D+03 Delta-E= -0.000000353019 DIIS: error= 1.74D-05 at cycle 12. Coeff:-0.857D-05 0.981D-05 0.548D-04 0.336D-03-0.132D-04-0.400D-02 Coeff:-0.215D-01 0.147D+00 0.679D-01-0.219D+00-0.971D+00 RMSDP=5.42D-06 MaxDP=1.97D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 7.56D-07 CP: 4.69D-01 7.22D-01 4.98D-01 9.09D-01 6.08D-01 CP: 1.13D+00 1.21D+00 1.51D+00 2.56D+00 2.08D+00 CP: 1.47D+00 1.14D+00 E=-0.964735775259232D+03 Delta-E= -0.000000064791 DIIS: error= 6.18D-06 at cycle 13. Coeff:-0.436D-07-0.338D-05 0.422D-04-0.132D-03 0.217D-03-0.731D-03 Coeff:-0.180D-02-0.160D-01 0.636D-01 0.672D-01 0.137D+00-0.125D+01 RMSDP=2.12D-06 MaxDP=7.34D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 4.69D-01 7.22D-01 4.98D-01 9.09D-01 6.08D-01 CP: 1.13D+00 1.22D+00 1.52D+00 2.60D+00 2.14D+00 CP: 1.56D+00 1.28D+00 1.33D+00 E=-0.964735775267968D+03 Delta-E= -0.000000008735 DIIS: error= 2.09D-06 at cycle 14. Coeff: 0.736D-06-0.269D-05 0.141D-04-0.995D-04 0.112D-03 0.604D-04 Coeff: 0.121D-02-0.198D-01 0.316D-01 0.583D-01 0.153D+00-0.575D+00 Coeff:-0.650D+00 RMSDP=7.58D-07 MaxDP=2.53D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 8.53D-08 CP: 4.69D-01 7.22D-01 4.98D-01 9.09D-01 6.08D-01 CP: 1.13D+00 1.22D+00 1.52D+00 2.62D+00 2.17D+00 CP: 1.59D+00 1.34D+00 1.50D+00 1.30D+00 E=-0.964735775268889D+03 Delta-E= -0.000000000921 DIIS: error= 6.95D-07 at cycle 15. Coeff: 0.420D-06-0.289D-06-0.867D-05 0.575D-05-0.527D-04 0.301D-03 Coeff: 0.904D-03-0.133D-02-0.665D-02 0.404D-02 0.174D-01 0.183D+00 Coeff:-0.131D+00-0.107D+01 RMSDP=2.79D-07 MaxDP=8.69D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.98D-08 CP: 4.69D-01 7.22D-01 4.98D-01 9.09D-01 6.08D-01 CP: 1.13D+00 1.22D+00 1.52D+00 2.62D+00 2.17D+00 CP: 1.60D+00 1.37D+00 1.57D+00 1.56D+00 1.28D+00 E=-0.964735775268767D+03 Delta-E= 0.000000000123 DIIS: error= 2.28D-07 at cycle 16. Coeff: 0.230D-07 0.161D-06-0.140D-05 0.637D-05-0.828D-05-0.254D-05 Coeff:-0.115D-03 0.131D-02-0.197D-02-0.317D-02-0.830D-02 0.527D-01 Coeff: 0.600D-01 0.173D+00-0.127D+01 RMSDP=9.88D-08 MaxDP=2.88D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 4.69D-01 7.22D-01 4.98D-01 9.09D-01 6.08D-01 CP: 1.13D+00 1.22D+00 1.52D+00 2.62D+00 2.18D+00 CP: 1.61D+00 1.37D+00 1.59D+00 1.69D+00 1.46D+00 CP: 1.54D+00 E=-0.964735775268589D+03 Delta-E= 0.000000000177 DIIS: error= 7.59D-08 at cycle 17. Coeff:-0.444D-07 0.108D-06 0.604D-06 0.622D-06 0.647D-05-0.390D-04 Coeff:-0.123D-03 0.415D-03 0.237D-03-0.129D-02-0.358D-02-0.460D-02 Coeff: 0.389D-01 0.175D+00-0.114D+00-0.109D+01 RMSDP=3.60D-08 MaxDP=9.51D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 4.15D-09 CP: 4.69D-01 7.22D-01 4.98D-01 9.09D-01 6.08D-01 CP: 1.13D+00 1.22D+00 1.52D+00 2.62D+00 2.18D+00 CP: 1.61D+00 1.38D+00 1.60D+00 1.75D+00 1.56D+00 CP: 1.87D+00 1.42D+00 E=-0.964735775268299D+03 Delta-E= 0.000000000290 DIIS: error= 3.84D-08 at cycle 18. Coeff:-0.375D-07 0.412D-07 0.722D-06-0.993D-06 0.615D-05-0.243D-04 Coeff:-0.491D-04-0.343D-04 0.564D-03-0.164D-03-0.435D-03-0.139D-01 Coeff: 0.125D-01 0.703D-01 0.246D+00-0.546D+00-0.769D+00 RMSDP=1.39D-08 MaxDP=3.49D-07 Cycle 19 Pass 1 IDiag 1: RMSU= 2.05D-09 CP: 4.69D-01 7.22D-01 4.98D-01 9.09D-01 6.08D-01 CP: 1.13D+00 1.22D+00 1.52D+00 2.62D+00 2.18D+00 CP: 1.61D+00 1.38D+00 1.61D+00 1.77D+00 1.60D+00 CP: 2.05D+00 1.70D+00 1.49D+00 E=-0.964735775267790D+03 Delta-E= 0.000000000509 DIIS: error= 1.99D-08 at cycle 19. Coeff: 0.735D-10-0.197D-07 0.563D-07-0.297D-06-0.876D-06 0.619D-05 Coeff: 0.228D-04-0.119D-03 0.252D-04 0.284D-03 0.848D-03-0.138D-02 Coeff:-0.812D-02-0.352D-01 0.115D+00 0.251D+00-0.389D-01-0.128D+01 RMSDP=6.47D-09 MaxDP=2.11D-07 SCF Done: E(RB+HF-LYP) = -452.693789715 A.U. after 19 cycles Convg = 0.6469D-08 -V/T = 2.1630 S**2 = 0.0000 KE= 3.892410841252D+02 PE=-2.037404490975D+03 EE= 6.834276315819D+02 Leave Link 502 at Tue Jul 03 23:53:12 2001, MaxMem= 6291456 cpu: 5614.0 (Enter C:\G98W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2613 LenP2D= 11126. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Tue Jul 03 23:53:40 2001, MaxMem= 6291456 cpu: 27.0 (Enter C:\G98W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Tue Jul 03 23:53:41 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. No pruned grid is available for atomic number 44. Leave Link 703 at Wed Jul 04 00:07:31 2001, MaxMem= 6291456 cpu: 829.0 (Enter C:\G98W\l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000757472 -0.000992689 0.000993550 2 8 -0.002079465 0.000115635 -0.000146379 3 1 -0.001110609 0.000805338 -0.000831183 4 44 0.005453684 0.000182323 -0.000054229 5 7 0.000407445 0.000463119 0.000102181 6 7 -0.000798550 -0.000006183 -0.000034073 7 7 0.000485977 -0.000046780 -0.000483007 8 7 0.000418054 -0.000420369 -0.000006481 9 7 0.000366803 0.000027763 0.000349305 10 1 -0.000075251 0.000285305 -0.000089556 11 1 -0.000204525 -0.000066336 -0.000027970 12 1 -0.000162869 0.000000166 -0.000072449 13 1 -0.000211648 0.000955986 -0.000083273 14 1 -0.000135525 0.000094077 0.000062752 15 1 -0.000196527 -0.000940143 0.000109705 16 1 -0.000219291 0.000132532 0.000029482 17 1 -0.000155979 -0.000101428 0.000908540 18 1 -0.000126686 -0.000051468 -0.000094225 19 1 -0.000223595 0.000058969 -0.000918688 20 1 -0.000152573 -0.000560501 0.000161928 21 1 -0.000056825 -0.000062602 0.000457511 22 1 -0.000136782 -0.000047865 -0.000010644 23 1 -0.000161778 0.000056542 0.000035948 24 1 -0.000166012 0.000118610 -0.000358746 ------------------------------------------------------------------- Cartesian Forces: Max 0.005453684 RMS 0.000800403 Leave Link 716 at Wed Jul 04 00:07:32 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003947893 RMS 0.000490803 Search for a local minimum. Step number 3 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 1.53D+00 RLast= 1.33D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00228 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.02390 0.02718 0.02784 Eigenvalues --- 0.02786 0.02930 0.02933 0.02962 0.02970 Eigenvalues --- 0.03199 0.03212 0.05109 0.06038 0.06195 Eigenvalues --- 0.09167 0.09628 0.09825 0.10444 0.10825 Eigenvalues --- 0.10840 0.10846 0.10852 0.10863 0.10878 Eigenvalues --- 0.11230 0.11377 0.15547 0.15996 0.15996 Eigenvalues --- 0.15998 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16177 0.16489 0.39877 Eigenvalues --- 0.43133 0.43138 0.43153 0.43162 0.43170 Eigenvalues --- 0.43173 0.43182 0.43192 0.43195 0.43200 Eigenvalues --- 0.43214 0.43323 0.43326 0.43345 0.43347 Eigenvalues --- 0.494841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.89202275D-03. Quartic linear search produced a step of 2.21509. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.04156244 RMS(Int)= 0.00176968 Iteration 2 RMS(Cart)= 0.00190941 RMS(Int)= 0.00045633 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00045632 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84234 0.00158 -0.01708 0.01487 -0.00221 1.84014 R2 1.84226 0.00159 -0.01674 0.01472 -0.00202 1.84024 R3 4.16101 0.00395 0.11099 0.01422 0.12521 4.28622 R4 4.17220 -0.00013 0.00324 -0.00442 -0.00117 4.17103 R5 4.13337 -0.00136 -0.06040 -0.00088 -0.06127 4.07210 R6 4.17127 0.00001 -0.00094 0.00066 -0.00028 4.17100 R7 4.17043 0.00008 -0.00095 0.00225 0.00129 4.17172 R8 4.17053 -0.00005 -0.00341 0.00068 -0.00273 4.16779 R9 1.93954 0.00000 -0.00103 0.00059 -0.00044 1.93910 R10 1.94057 -0.00010 -0.00207 0.00074 -0.00134 1.93923 R11 1.93943 -0.00005 -0.00139 0.00053 -0.00086 1.93857 R12 1.94010 -0.00007 -0.00176 0.00064 -0.00112 1.93898 R13 1.94011 -0.00019 -0.00205 0.00013 -0.00193 1.93818 R14 1.93998 -0.00009 -0.00283 0.00119 -0.00163 1.93834 R15 1.93963 0.00000 -0.00174 0.00099 -0.00075 1.93888 R16 1.94057 -0.00013 -0.00215 0.00065 -0.00151 1.93907 R17 1.93993 -0.00005 -0.00137 0.00049 -0.00088 1.93905 R18 1.94052 -0.00012 -0.00167 0.00038 -0.00129 1.93924 R19 1.93983 -0.00009 -0.00098 0.00001 -0.00096 1.93887 R20 1.93991 -0.00001 -0.00175 0.00096 -0.00079 1.93912 R21 1.93949 -0.00009 -0.00110 0.00011 -0.00099 1.93850 R22 1.94050 -0.00010 -0.00164 0.00047 -0.00117 1.93933 R23 1.93950 0.00008 -0.00197 0.00158 -0.00039 1.93911 A1 1.92652 -0.00004 -0.00145 0.00035 -0.00168 1.92485 A2 2.18564 -0.00032 -0.00552 -0.00179 -0.00788 2.17776 A3 2.17100 0.00036 0.00707 0.00177 0.00826 2.17926 A4 1.55774 -0.00021 -0.02712 0.00101 -0.02596 1.53178 A5 1.55752 -0.00023 -0.02974 0.00147 -0.02810 1.52942 A6 1.55931 -0.00038 -0.03710 0.00000 -0.03697 1.52234 A7 1.55963 -0.00031 -0.03401 0.00140 -0.03251 1.52712 A8 1.58314 0.00027 0.03467 -0.00167 0.03285 1.61599 A9 1.59768 0.00011 0.00373 0.00055 0.00300 1.60068 A10 1.54574 -0.00016 -0.00192 -0.00252 -0.00583 1.53991 A11 1.58323 0.00022 0.02864 -0.00123 0.02722 1.61045 A12 1.58300 0.00033 0.02956 0.00065 0.03008 1.61308 A13 1.58281 0.00032 0.03510 -0.00165 0.03337 1.61618 A14 1.54095 -0.00003 -0.00145 0.00022 -0.00260 1.53836 A15 1.59821 0.00005 -0.00164 0.00185 -0.00141 1.59680 A16 1.95180 0.00058 0.01170 0.00889 0.02026 1.97206 A17 1.93430 -0.00135 -0.02780 -0.01452 -0.04202 1.89227 A18 1.97356 0.00025 0.00639 0.00303 0.00866 1.98223 A19 1.86487 0.00039 0.00375 -0.00124 0.00324 1.86811 A20 1.86165 -0.00037 0.01006 0.00524 0.01432 1.87597 A21 1.87191 0.00055 -0.00324 -0.00131 -0.00474 1.86717 A22 1.95181 -0.00019 -0.01205 0.00340 -0.00870 1.94311 A23 1.95267 -0.00015 -0.00923 0.00198 -0.00730 1.94537 A24 1.95669 -0.00007 -0.00224 0.00093 -0.00131 1.95539 A25 1.87087 0.00018 0.00726 -0.00273 0.00443 1.87531 A26 1.86277 0.00016 0.00919 -0.00126 0.00794 1.87071 A27 1.86328 0.00011 0.00922 -0.00287 0.00634 1.86962 A28 1.97840 0.00022 0.00677 0.00207 0.00813 1.98653 A29 1.93241 -0.00131 -0.02834 -0.01355 -0.04162 1.89079 A30 1.94684 0.00070 0.01018 0.01167 0.02156 1.96840 A31 1.87035 0.00055 -0.00233 -0.00210 -0.00464 1.86571 A32 1.86447 -0.00041 0.00926 0.00473 0.01308 1.87754 A33 1.86569 0.00029 0.00539 -0.00302 0.00306 1.86874 A34 1.92967 -0.00144 -0.02898 -0.01570 -0.04447 1.88520 A35 1.97882 0.00020 0.00176 0.00358 0.00444 1.98325 A36 1.94751 0.00097 0.01633 0.01395 0.03011 1.97762 A37 1.87055 0.00061 -0.00385 -0.00300 -0.00747 1.86308 A38 1.86642 0.00023 0.00539 -0.00232 0.00402 1.87044 A39 1.86532 -0.00055 0.01029 0.00312 0.01247 1.87779 A40 1.97198 0.00024 0.00193 0.00436 0.00543 1.97742 A41 1.93261 -0.00137 -0.03059 -0.01375 -0.04414 1.88847 A42 1.95359 0.00079 0.01713 0.01024 0.02715 1.98075 A43 1.87252 0.00055 -0.00370 -0.00321 -0.00740 1.86512 A44 1.86224 -0.00047 0.01110 0.00388 0.01404 1.87628 A45 1.86528 0.00030 0.00521 -0.00175 0.00428 1.86956 A46 3.14245 0.00001 0.00091 -0.00023 0.00067 3.14312 A47 3.13896 0.00009 0.00300 0.00072 0.00369 3.14265 A48 3.13944 0.00004 -0.00252 0.00203 -0.00017 3.13927 D1 -2.32922 0.00009 -0.00297 -0.02135 -0.02438 -2.35360 D2 2.35611 -0.00002 -0.00709 -0.02187 -0.02887 2.32724 D3 0.81500 0.00000 -0.00596 -0.02207 -0.02807 0.78694 D4 -0.78334 -0.00006 -0.00456 -0.02390 -0.02870 -0.81204 D5 0.80415 0.00009 0.00955 0.03478 0.04431 0.84846 D6 -0.79371 -0.00002 0.00543 0.03427 0.03982 -0.75389 D7 -2.33481 0.00000 0.00656 0.03406 0.04062 -2.29419 D8 2.35003 -0.00006 0.00795 0.03223 0.03999 2.39002 D9 2.63972 -0.00004 -0.01878 -0.05731 -0.07599 2.56372 D10 0.54071 -0.00002 -0.01104 -0.05779 -0.06872 0.47198 D11 -1.55235 0.00000 -0.01451 -0.05611 -0.07055 -1.62291 D12 -0.51005 -0.00002 -0.00202 -0.00162 -0.00360 -0.51364 D13 -2.60905 0.00001 0.00573 -0.00210 0.00367 -2.60539 D14 1.58107 0.00002 0.00226 -0.00042 0.00184 1.58291 D15 2.32720 -0.00006 -0.01066 0.00367 -0.00660 2.32060 D16 0.24838 -0.00002 -0.00452 0.00911 0.00451 0.25289 D17 -1.85411 0.00006 0.01531 0.01914 0.03421 -1.81990 D18 -0.81525 -0.00006 -0.01157 0.00390 -0.00727 -0.82252 D19 -2.89407 -0.00003 -0.00543 0.00934 0.00384 -2.89023 D20 1.28662 0.00006 0.01440 0.01937 0.03354 1.32017 D21 -2.39882 -0.00029 -0.04114 0.00516 -0.03557 -2.43439 D22 1.80555 -0.00026 -0.03500 0.01061 -0.02446 1.78109 D23 -0.29695 -0.00017 -0.01517 0.02063 0.00525 -0.29170 D24 0.76725 0.00025 0.02268 0.00226 0.02507 0.79232 D25 -1.31157 0.00028 0.02883 0.00770 0.03618 -1.27538 D26 2.86913 0.00037 0.04865 0.01773 0.06589 2.93502 D27 2.60393 -0.00020 -0.01959 0.04708 0.02710 2.63104 D28 0.50872 0.00008 0.02294 0.06000 0.08231 0.59104 D29 -1.60742 -0.00028 -0.02599 0.04330 0.01570 -1.59172 D30 0.52678 -0.00007 -0.00595 0.05275 0.04773 0.57451 D31 -1.56844 0.00022 0.03658 0.06567 0.10294 -1.46549 D32 2.59860 -0.00014 -0.01234 0.04897 0.03633 2.63494 D33 -1.56892 0.00014 0.02917 0.06238 0.09262 -1.47630 D34 2.61905 0.00043 0.07171 0.07530 0.14783 2.76688 D35 0.50291 0.00007 0.02278 0.05860 0.08122 0.58413 D36 -1.31431 -0.00011 -0.01208 -0.03632 -0.04838 -1.36268 D37 2.86984 -0.00010 -0.00644 -0.03657 -0.04303 2.82681 D38 0.77713 -0.00009 -0.01027 -0.03491 -0.04516 0.73198 D39 0.28353 0.00000 -0.00801 -0.03581 -0.04368 0.23985 D40 -1.81551 0.00001 -0.00237 -0.03606 -0.03833 -1.85384 D41 2.37497 0.00002 -0.00620 -0.03441 -0.04046 2.33451 D42 1.82463 -0.00002 -0.00914 -0.03560 -0.04480 1.77983 D43 -0.27441 -0.00001 -0.00350 -0.03585 -0.03945 -0.31386 D44 -2.36711 0.00000 -0.00732 -0.03419 -0.04158 -2.40870 D45 -2.86019 0.00004 -0.01045 -0.03377 -0.04439 -2.90458 D46 1.32395 0.00005 -0.00481 -0.03402 -0.03904 1.28491 D47 -0.76875 0.00006 -0.00864 -0.03236 -0.04117 -0.80992 D48 1.83713 -0.00003 -0.01458 -0.03404 -0.04840 1.78873 D49 -0.26533 0.00006 0.00435 -0.02296 -0.01853 -0.28386 D50 -2.34069 0.00010 0.00962 -0.01780 -0.00848 -2.34916 D51 0.27976 0.00018 0.01336 -0.03508 -0.02151 0.25825 D52 -1.82270 0.00027 0.03228 -0.02400 0.00836 -1.81435 D53 2.38513 0.00032 0.03755 -0.01885 0.01841 2.40354 D54 -1.30372 -0.00009 -0.02209 -0.03339 -0.05527 -1.35899 D55 2.87700 0.00000 -0.00317 -0.02231 -0.02540 2.85160 D56 0.80165 0.00005 0.00210 -0.01716 -0.01535 0.78630 D57 -2.88635 -0.00041 -0.05081 -0.03408 -0.08448 -2.97083 D58 1.29437 -0.00032 -0.03189 -0.02300 -0.05461 1.23976 D59 -0.78099 -0.00027 -0.02662 -0.01785 -0.04456 -0.82554 D60 -2.63203 -0.00041 -0.07593 -0.09128 -0.16806 -2.80009 D61 1.55695 -0.00017 -0.03349 -0.08131 -0.11566 1.44129 D62 -0.52084 -0.00007 -0.02581 -0.07642 -0.10207 -0.62291 D63 1.55450 -0.00017 -0.04111 -0.08032 -0.12218 1.43231 D64 -0.53971 0.00006 0.00133 -0.07034 -0.06978 -0.60949 D65 -2.61750 0.00017 0.00901 -0.06546 -0.05619 -2.67369 D66 -0.51785 -0.00007 -0.02908 -0.07608 -0.10477 -0.62263 D67 -2.61206 0.00017 0.01336 -0.06611 -0.05237 -2.66443 D68 1.59334 0.00027 0.02104 -0.06122 -0.03878 1.55456 D69 0.28078 0.00000 0.00485 0.04366 0.04845 0.32923 D70 -1.82025 0.00011 0.02975 0.05638 0.08597 -1.73428 D71 2.35567 -0.00003 0.00321 0.03944 0.04282 2.39850 D72 -2.85995 0.00001 0.00573 0.04343 0.04912 -2.81083 D73 1.32220 0.00012 0.03063 0.05615 0.08665 1.40884 D74 -0.78506 -0.00003 0.00409 0.03921 0.04350 -0.74156 D75 -1.27708 0.00022 0.03351 0.04219 0.07538 -1.20170 D76 2.90507 0.00033 0.05840 0.05491 0.11291 3.01798 D77 0.79782 0.00018 0.03187 0.03796 0.06976 0.86757 D78 1.84008 -0.00032 -0.03020 0.04504 0.01493 1.85502 D79 -0.26095 -0.00021 -0.00530 0.05776 0.05246 -0.20849 D80 -2.36821 -0.00036 -0.03184 0.04082 0.00931 -2.35890 D81 1.82417 -0.00014 -0.03493 -0.05824 -0.09299 1.73119 D82 -0.27681 -0.00003 -0.00940 -0.04731 -0.05671 -0.33352 D83 -2.35620 -0.00001 -0.00683 -0.04260 -0.04960 -2.40580 D84 -2.90100 -0.00034 -0.06122 -0.05724 -0.11793 -3.01893 D85 1.28120 -0.00024 -0.03569 -0.04630 -0.08165 1.19955 D86 -0.79819 -0.00021 -0.03312 -0.04159 -0.07454 -0.87273 D87 -1.31816 -0.00009 -0.02741 -0.05889 -0.08611 -1.40427 D88 2.86405 0.00002 -0.00189 -0.04796 -0.04984 2.81421 D89 0.78466 0.00005 0.00068 -0.04324 -0.04273 0.74193 D90 0.26517 0.00025 0.00313 -0.05826 -0.05513 0.21005 D91 -1.83581 0.00036 0.02865 -0.04733 -0.01885 -1.85466 D92 2.36799 0.00038 0.03123 -0.04261 -0.01174 2.35625 Item Value Threshold Converged? Maximum Force 0.003948 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.163689 0.001800 NO RMS Displacement 0.041490 0.001200 NO Predicted change in Energy=-1.860370D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 04 00:07:36 2001, MaxMem= 6291456 cpu: 3.0 (Enter C:\G98W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.707641 -0.619667 0.617290 2 8 0 -2.175133 -0.038939 0.045106 3 1 0 -2.754165 0.483841 -0.537762 4 44 0 0.092125 0.006875 -0.000036 5 7 0 -0.038053 2.210114 0.024187 6 7 0 2.246277 0.037127 -0.046346 7 7 0 -0.042063 -0.042913 -2.202587 8 7 0 0.029383 -2.199740 -0.018084 9 7 0 0.038855 0.047725 2.204445 10 1 0 0.594709 2.641503 0.707165 11 1 0 2.596450 0.248897 -0.987273 12 1 0 0.116372 0.867662 -2.648065 13 1 0 -0.908898 -2.488101 -0.317355 14 1 0 0.198587 -0.871306 2.631239 15 1 0 -0.993104 2.475598 0.289659 16 1 0 2.640355 -0.867965 0.231945 17 1 0 -0.989174 -0.340892 -2.461600 18 1 0 0.189214 -2.623283 0.902652 19 1 0 -0.896171 0.353322 2.496894 20 1 0 0.698572 -2.619625 -0.672947 21 1 0 0.713271 0.701373 2.617798 22 1 0 2.634946 0.743513 0.587745 23 1 0 0.150780 2.642285 -0.886816 24 1 0 0.610546 -0.712421 -2.625370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.973758 0.000000 3 H 1.598136 0.973813 0.000000 4 Ru 2.934678 2.268170 2.935645 0.000000 5 N 3.935243 3.102546 3.266967 2.207215 0.000000 6 N 5.041140 4.423009 5.044349 2.154862 3.153571 7 N 3.922966 3.098730 3.225618 2.207196 3.167755 8 N 3.223605 3.087546 3.901257 2.207580 4.410572 9 N 3.241561 3.093864 3.938382 2.205502 3.071704 10 H 4.642072 3.910897 4.173764 2.773804 1.026129 11 H 5.609136 4.890466 5.374601 2.702749 3.436572 12 H 4.566152 3.650492 3.583389 2.784529 2.994488 13 H 2.756825 2.780850 3.505143 2.706962 4.790433 14 H 3.544782 3.607696 4.538473 2.775994 4.043250 15 H 3.553540 2.789246 2.784431 2.712239 1.026197 16 H 5.367607 4.889899 5.614327 2.704188 4.085536 17 H 3.537006 2.789489 2.737979 2.710987 3.686652 18 H 3.533790 3.606155 4.515804 2.782445 4.917832 19 H 2.785864 2.793004 3.560661 2.707658 3.209100 20 H 4.155338 3.928578 4.644477 2.778325 4.935078 21 H 4.177298 3.938233 4.693398 2.778705 3.093154 22 H 5.513834 4.903422 5.511507 2.711837 3.100555 23 H 4.590560 3.669784 3.635853 2.781224 1.025845 24 H 4.640454 3.917273 4.136476 2.771016 3.997756 6 7 8 9 10 6 N 0.000000 7 N 3.145199 0.000000 8 N 3.149443 3.070677 0.000000 9 N 3.152599 4.408706 3.160826 0.000000 10 H 3.174623 4.009766 4.927800 3.046064 0.000000 11 H 1.026065 2.919570 3.677633 4.094975 3.550021 12 H 3.463412 1.026011 4.041449 4.921905 3.825295 13 H 4.050351 3.206937 1.026199 3.699746 5.442731 14 H 3.491096 4.910196 2.968549 1.025810 4.024774 15 H 4.068492 3.668605 4.795724 3.259741 1.650147 16 H 1.025639 3.715242 2.941651 3.390729 4.089850 17 H 4.055181 1.026109 3.234740 4.793730 4.630814 18 H 3.494264 4.044045 1.026007 2.975156 5.283996 19 H 4.055000 4.792871 3.701336 1.026251 3.265215 20 H 3.137890 3.086711 1.026140 3.978613 5.440126 21 H 3.144677 4.935645 3.978949 1.026135 2.725561 22 H 1.025728 3.945984 3.977276 3.136483 2.789121 23 H 3.447368 2.996453 4.920837 4.037346 1.654644 24 H 3.144647 1.026102 3.057418 4.922577 4.728092 11 12 13 14 15 11 H 0.000000 12 H 3.048259 0.000000 13 H 4.497489 4.212426 0.000000 14 H 4.483105 5.558941 3.540446 0.000000 15 H 4.412895 3.527976 5.001387 4.254985 0.000000 16 H 1.654026 4.204444 3.940021 3.423281 4.938094 17 H 3.921504 1.648516 3.035579 5.256342 3.937265 18 H 4.197144 4.979918 1.646979 2.461204 5.269935 19 H 4.934442 5.268813 3.999230 1.648108 3.063550 20 H 3.453862 4.049842 1.651576 3.771505 5.454327 21 H 4.092387 5.302193 4.628099 1.654812 3.388189 22 H 1.651305 4.102328 4.880713 3.566420 4.031343 23 H 3.423404 2.500494 5.269542 4.972356 1.649348 24 H 2.747965 1.655713 3.284613 5.275121 4.607880 16 17 18 19 20 16 H 0.000000 17 H 4.550437 0.000000 18 H 3.088540 4.232741 0.000000 19 H 4.373620 5.007718 3.546807 0.000000 20 H 2.767248 3.352670 1.655889 4.629201 0.000000 21 H 3.445108 5.457556 3.777525 1.651079 4.675280 22 H 1.650298 4.858878 4.173258 4.033099 4.080391 23 H 4.446512 3.560729 5.561464 4.217221 5.294669 24 H 3.508357 1.650442 4.034334 5.444593 2.730776 21 22 23 24 21 H 0.000000 22 H 2.795661 0.000000 23 H 4.045474 3.456986 0.000000 24 H 5.431407 4.067192 3.806312 0.000000 Stoichiometry H17N5ORu(2+) Framework group C1[X(H17N5ORu)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.310575 -2.783696 -0.606893 2 8 0 -0.233085 -2.179394 0.152725 3 1 0 -0.323036 -2.672968 0.987354 4 44 0 0.010443 0.070256 -0.003368 5 7 0 1.590085 -0.081110 1.530782 6 7 0 0.229960 2.208285 -0.158520 7 7 0 -1.559778 0.255042 1.536755 8 7 0 -1.587936 0.029859 -1.525525 9 7 0 1.555599 -0.300228 -1.532902 10 1 0 2.437745 0.442962 1.286317 11 1 0 -0.230577 2.688445 0.622609 12 1 0 -1.198678 0.468085 2.473194 13 1 0 -2.100984 -0.853022 -1.423607 14 1 0 1.209497 -0.195668 -2.492885 15 1 0 1.861427 -1.066694 1.620653 16 1 0 -0.183664 2.566002 -1.026212 17 1 0 -2.052864 -0.642292 1.604267 18 1 0 -1.238482 0.059109 -2.489743 19 1 0 1.876405 -1.270228 -1.436092 20 1 0 -2.269049 0.789974 -1.419352 21 1 0 2.380666 0.301962 -1.434996 22 1 0 1.214644 2.495477 -0.152573 23 1 0 1.290724 0.233182 2.460277 24 1 0 -2.261121 0.967493 1.305636 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3942282 1.3849439 1.3502312 Isotopes: H-1,O-16,H-1,Ru-102,N-14,N-14,N-14,N-14,N-14,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Leave Link 202 at Wed Jul 04 00:07:38 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions 264 primitive gaussians 37 alpha electrons 37 beta electrons nuclear repulsion energy 511.4100471388 Hartrees. Leave Link 301 at Wed Jul 04 00:07:41 2001, MaxMem= 6291456 cpu: 2.0 (Enter C:\G98W\l302.exe) One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2612 LenP2D= 11111. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-04 NBFU= 110 Leave Link 302 at Wed Jul 04 00:08:00 2001, MaxMem= 6291456 cpu: 18.0 (Enter C:\G98W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 04 00:08:02 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Wed Jul 04 00:08:03 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l502.exe) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000 ScaDFX= 0.8000 0.7200 1.0000 0.8100 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Virtual orbitals will be shifted by 0.100 hartree. Integral symmetry usage will be decided dynamically. IEnd= 52099 IEndB= 52099 NGot= 6291456 MDV= 6262214 LenX= 6262214 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. No pruned grid is available for atomic number 44. E=-0.952573059619957D+03 DIIS: error= 1.14D-01 at cycle 1. T= 785. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=5.4D-11 RMSDP=4.69D-02 MaxDP=9.73D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 3.38D-02 CP: 4.32D-01 E=-0.959792386150893D+03 Delta-E= -7.219326530937 DIIS: error= 2.02D-01 at cycle 2. T= 785. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=5.6D-11 RMSDP=2.97D-02 MaxDP=7.44D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.55D-02 CP: 5.63D-01 6.07D-01 E=-0.959046165492714D+03 Delta-E= 0.746220658180 DIIS: error= 2.27D-01 at cycle 3. Coeff:-0.532D+00-0.468D+00 T= 785. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.54D-02 MaxDP=3.80D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 8.62D-03 CP: 5.00D-01 7.43D-01 5.54D-01 E=-0.964001704521256D+03 Delta-E= -4.955539028542 DIIS: error= 4.26D-02 at cycle 4. Coeff:-0.130D+00-0.447D-02-0.866D+00 T= 785. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=3.49D-03 MaxDP=6.57D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.62D-03 CP: 4.88D-01 7.79D-01 5.01D-01 8.61D-01 E=-0.964082520937537D+03 Delta-E= -0.080816416281 DIIS: error= 2.16D-02 at cycle 5. Coeff:-0.447D-01 0.352D-01-0.468D+00-0.523D+00 T= 755. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=2.3D-13 RMSDP=1.23D-03 MaxDP=3.43D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 7.29D-04 CP: 4.86D-01 7.83D-01 4.94D-01 8.84D-01 6.40D-01 E=-0.964103126723623D+03 Delta-E= -0.020605786086 DIIS: error= 2.17D-03 at cycle 6. Coeff:-0.510D-02 0.495D-02-0.383D-01 0.558D-01-0.102D+01 T= 477. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.64D-04 MaxDP=4.60D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.00D-04 CP: 4.86D-01 7.82D-01 4.93D-01 8.92D-01 5.90D-01 CP: 1.12D+00 E=-0.964103583673803D+03 Delta-E= -0.000456950181 DIIS: error= 8.12D-04 at cycle 7. Coeff:-0.329D-03 0.188D-03 0.686D-02 0.402D-01-0.346D+00-0.701D+00 RMSDP=7.53D-05 MaxDP=1.85D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.79D-05 CP: 4.86D-01 7.82D-01 4.93D-01 8.92D-01 5.87D-01 CP: 1.16D+00 1.18D+00 E=-0.964103613113746D+03 Delta-E= -0.000029439943 DIIS: error= 4.04D-04 at cycle 8. Coeff: 0.287D-03-0.682D-03 0.787D-02 0.381D-02-0.115D-01-0.329D+00 Coeff:-0.671D+00 RMSDP=4.08D-05 MaxDP=1.29D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 3.18D-05 CP: 4.86D-01 7.82D-01 4.93D-01 8.91D-01 5.91D-01 CP: 1.17D+00 1.25D+00 1.26D+00 E=-0.964103625053610D+03 Delta-E= -0.000011939863 DIIS: error= 1.76D-04 at cycle 9. Coeff: 0.837D-04 0.111D-03-0.175D-02-0.652D-02 0.323D-01 0.134D+00 Coeff: 0.303D+00-0.146D+01 RMSDP=3.55D-05 MaxDP=1.31D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 1.32D-05 CP: 4.86D-01 7.82D-01 4.93D-01 8.91D-01 5.94D-01 CP: 1.18D+00 1.32D+00 1.58D+00 1.64D+00 E=-0.964103629654546D+03 Delta-E= -0.000004600937 DIIS: error= 9.83D-05 at cycle 10. Coeff:-0.940D-04 0.221D-03-0.296D-02-0.155D-02 0.107D-01 0.124D+00 Coeff: 0.240D+00-0.186D+00-0.118D+01 RMSDP=2.35D-05 MaxDP=8.68D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 4.37D-06 CP: 4.86D-01 7.82D-01 4.93D-01 8.91D-01 5.94D-01 CP: 1.18D+00 1.36D+00 1.80D+00 2.11D+00 1.56D+00 E=-0.964103631188027D+03 Delta-E= -0.000001533481 DIIS: error= 4.68D-05 at cycle 11. Coeff:-0.485D-04 0.910D-04-0.105D-02 0.162D-02-0.532D-03 0.461D-01 Coeff: 0.666D-01 0.296D+00-0.668D+00-0.742D+00 RMSDP=1.23D-05 MaxDP=4.38D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 2.16D-06 CP: 4.86D-01 7.82D-01 4.93D-01 8.92D-01 5.94D-01 CP: 1.19D+00 1.38D+00 1.92D+00 2.34D+00 1.88D+00 CP: 1.28D+00 E=-0.964103631608713D+03 Delta-E= -0.000000420686 DIIS: error= 2.09D-05 at cycle 12. Coeff:-0.879D-05-0.195D-05 0.164D-03 0.525D-03-0.842D-03-0.801D-02 Coeff:-0.279D-01 0.116D+00 0.113D+00 0.335D-01-0.123D+01 RMSDP=6.20D-06 MaxDP=2.17D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 8.68D-07 CP: 4.86D-01 7.82D-01 4.93D-01 8.92D-01 5.94D-01 CP: 1.19D+00 1.39D+00 1.97D+00 2.45D+00 2.08D+00 CP: 1.50D+00 1.36D+00 E=-0.964103631692329D+03 Delta-E= -0.000000083617 DIIS: error= 7.87D-06 at cycle 13. Coeff: 0.227D-05-0.553D-05 0.616D-04-0.242D-03 0.409D-03-0.210D-02 Coeff:-0.443D-03-0.209D-01 0.753D-01 0.693D-01 0.170D+00-0.129D+01 RMSDP=2.50D-06 MaxDP=8.32D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.57D-07 CP: 4.86D-01 7.82D-01 4.93D-01 8.92D-01 5.94D-01 CP: 1.19D+00 1.40D+00 2.00D+00 2.50D+00 2.15D+00 CP: 1.62D+00 1.57D+00 1.38D+00 E=-0.964103631704668D+03 Delta-E= -0.000000012339 DIIS: error= 2.86D-06 at cycle 14. Coeff: 0.186D-05-0.231D-05-0.130D-05-0.936D-04 0.729D-04 0.323D-03 Coeff: 0.280D-02-0.138D-01 0.944D-02 0.127D-01 0.171D+00-0.383D-01 Coeff:-0.114D+01 RMSDP=9.45D-07 MaxDP=3.04D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 9.14D-08 CP: 4.86D-01 7.82D-01 4.93D-01 8.92D-01 5.94D-01 CP: 1.19D+00 1.40D+00 2.00D+00 2.52D+00 2.18D+00 CP: 1.66D+00 1.66D+00 1.58D+00 1.38D+00 E=-0.964103631706108D+03 Delta-E= -0.000000001440 DIIS: error= 1.03D-06 at cycle 15. Coeff: 0.896D-06-0.602D-06-0.120D-04-0.163D-04-0.434D-04 0.539D-03 Coeff: 0.176D-02-0.491D-02-0.587D-02-0.264D-02 0.790D-01 0.216D+00 Coeff:-0.609D+00-0.675D+00 RMSDP=3.49D-07 MaxDP=1.10D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 4.39D-08 CP: 4.86D-01 7.82D-01 4.93D-01 8.92D-01 5.94D-01 CP: 1.19D+00 1.40D+00 2.01D+00 2.52D+00 2.19D+00 CP: 1.68D+00 1.70D+00 1.67D+00 1.59D+00 1.28D+00 E=-0.964103631706030D+03 Delta-E= 0.000000000077 DIIS: error= 3.79D-07 at cycle 16. Coeff:-0.110D-08 0.303D-06-0.293D-05 0.165D-04-0.329D-04 0.479D-04 Coeff:-0.216D-03 0.169D-02-0.325D-02-0.234D-02-0.139D-01 0.770D-01 Coeff: 0.111D+00-0.614D-01-0.111D+01 RMSDP=1.31D-07 MaxDP=4.10D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.42D-08 CP: 4.86D-01 7.82D-01 4.93D-01 8.92D-01 5.94D-01 CP: 1.19D+00 1.40D+00 2.01D+00 2.52D+00 2.19D+00 CP: 1.69D+00 1.71D+00 1.71D+00 1.73D+00 1.50D+00 CP: 1.27D+00 E=-0.964103631705605D+03 Delta-E= 0.000000000425 DIIS: error= 1.40D-07 at cycle 17. Coeff:-0.100D-06 0.903D-07 0.117D-05-0.928D-06 0.137D-04-0.543D-04 Coeff:-0.149D-03 0.215D-03 0.704D-03 0.665D-03-0.534D-02-0.208D-01 Coeff: 0.580D-01 0.683D-01 0.385D+00-0.149D+01 RMSDP=4.85D-08 MaxDP=1.53D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 3.88D-09 CP: 4.86D-01 7.82D-01 4.93D-01 8.92D-01 5.94D-01 CP: 1.19D+00 1.40D+00 2.01D+00 2.52D+00 2.19D+00 CP: 1.69D+00 1.72D+00 1.72D+00 1.78D+00 1.63D+00 CP: 1.45D+00 1.59D+00 E=-0.964103631705316D+03 Delta-E= 0.000000000289 DIIS: error= 5.15D-08 at cycle 18. Coeff:-0.190D-07-0.120D-07 0.237D-06-0.810D-06 0.124D-05-0.225D-05 Coeff: 0.133D-04-0.535D-04 0.139D-03-0.361D-04 0.584D-03-0.343D-02 Coeff:-0.838D-02 0.157D-01 0.597D-01 0.529D+00-0.159D+01 RMSDP=1.84D-08 MaxDP=5.72D-07 Cycle 19 Pass 1 IDiag 1: RMSU= 1.51D-09 CP: 4.86D-01 7.82D-01 4.93D-01 8.92D-01 5.94D-01 CP: 1.19D+00 1.40D+00 2.01D+00 2.52D+00 2.19D+00 CP: 1.69D+00 1.72D+00 1.73D+00 1.80D+00 1.69D+00 CP: 1.55D+00 1.93D+00 1.71D+00 E=-0.964103631705100D+03 Delta-E= 0.000000000216 DIIS: error= 1.87D-08 at cycle 19. Inversion failed. Skipping first 2 fock matrices. Coeff:-0.184D-07-0.148D-07-0.203D-06-0.142D-05 0.559D-05 0.237D-04 Coeff:-0.364D-04-0.320D-04-0.152D-03 0.853D-03 0.960D-03-0.110D-01 Coeff: 0.802D-03-0.149D-01 0.504D+00-0.707D+00-0.774D+00 RMSDP=6.90D-09 MaxDP=2.08D-07 SCF Done: E(RB+HF-LYP) = -452.693584566 A.U. after 19 cycles Convg = 0.6903D-08 -V/T = 2.1630 S**2 = 0.0000 KE= 3.892577725531D+02 PE=-2.036143260262D+03 EE= 6.827818560042D+02 Leave Link 502 at Wed Jul 04 01:41:20 2001, MaxMem= 6291456 cpu: 5596.0 (Enter C:\G98W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2612 LenP2D= 11111. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 04 01:41:48 2001, MaxMem= 6291456 cpu: 27.0 (Enter C:\G98W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 04 01:41:49 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. No pruned grid is available for atomic number 44. Leave Link 703 at Wed Jul 04 01:55:41 2001, MaxMem= 6291456 cpu: 831.0 (Enter C:\G98W\l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001968423 -0.001499743 0.002042988 2 8 0.005644772 -0.000023017 -0.000340162 3 1 -0.002126420 0.001898636 -0.001452175 4 44 -0.011078554 -0.000497276 0.000140826 5 7 -0.000112630 -0.000594768 -0.000025845 6 7 0.000531253 -0.000032373 -0.000502085 7 7 0.000002205 0.000219793 0.000482934 8 7 -0.000536292 0.000537919 0.000311719 9 7 -0.000654762 -0.000117357 -0.000432746 10 1 0.000503732 0.000489382 -0.001090152 11 1 0.000744620 0.000271019 0.000140249 12 1 0.001526985 -0.000284598 -0.000333807 13 1 -0.000116276 0.000028894 -0.001033307 14 1 0.001967466 0.000397148 0.000546555 15 1 -0.000343614 -0.000301802 0.000786461 16 1 0.000634346 -0.000180932 0.000326492 17 1 -0.000142917 -0.000773761 0.000013110 18 1 0.001919419 -0.000389896 -0.000281555 19 1 -0.000229157 0.001012471 -0.000185760 20 1 0.000565576 -0.000542210 0.000918596 21 1 0.000562716 -0.001121981 0.000530706 22 1 0.000578768 0.000304041 -0.000033995 23 1 0.001635940 0.000401870 0.000334109 24 1 0.000491245 0.000798541 -0.000863156 ------------------------------------------------------------------- Cartesian Forces: Max 0.011078554 RMS 0.001681592 Leave Link 716 at Wed Jul 04 01:55:42 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003163204 RMS 0.000661199 Search for a local minimum. Step number 4 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 4 3 Trust test=-1.10D-01 RLast= 6.09D-01 DXMaxT set to 2.12D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.57784. Iteration 1 RMS(Cart)= 0.02397525 RMS(Int)= 0.00056742 Iteration 2 RMS(Cart)= 0.00063088 RMS(Int)= 0.00008148 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00008148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84014 0.00316 0.00127 0.00000 0.00127 1.84141 R2 1.84024 0.00316 0.00117 0.00000 0.00117 1.84141 R3 4.28622 -0.00155 -0.07235 0.00000 -0.07235 4.21387 R4 4.17103 -0.00010 0.00067 0.00000 0.00067 4.17171 R5 4.07210 0.00249 0.03541 0.00000 0.03541 4.10750 R6 4.17100 0.00059 0.00016 0.00000 0.00016 4.17116 R7 4.17172 0.00031 -0.00075 0.00000 -0.00075 4.17097 R8 4.16779 0.00042 0.00158 0.00000 0.00158 4.16937 R9 1.93910 -0.00020 0.00025 0.00000 0.00025 1.93936 R10 1.93923 0.00044 0.00077 0.00000 0.00077 1.94000 R11 1.93857 0.00017 0.00050 0.00000 0.00050 1.93906 R12 1.93898 0.00017 0.00065 0.00000 0.00065 1.93963 R13 1.93818 0.00050 0.00111 0.00000 0.00111 1.93929 R14 1.93834 0.00041 0.00094 0.00000 0.00094 1.93929 R15 1.93888 0.00014 0.00043 0.00000 0.00043 1.93931 R16 1.93907 0.00035 0.00087 0.00000 0.00087 1.93994 R17 1.93905 0.00015 0.00051 0.00000 0.00051 1.93956 R18 1.93924 0.00041 0.00074 0.00000 0.00074 1.93998 R19 1.93887 0.00020 0.00056 0.00000 0.00056 1.93943 R20 1.93912 0.00000 0.00046 0.00000 0.00046 1.93958 R21 1.93850 0.00018 0.00057 0.00000 0.00057 1.93907 R22 1.93933 0.00046 0.00067 0.00000 0.00067 1.94001 R23 1.93911 -0.00014 0.00022 0.00000 0.00022 1.93934 A1 1.92485 -0.00036 0.00097 0.00000 0.00111 1.92595 A2 2.17776 0.00018 0.00455 0.00000 0.00469 2.18245 A3 2.17926 0.00019 -0.00477 0.00000 -0.00464 2.17462 A4 1.53178 0.00057 0.01500 0.00000 0.01498 1.54676 A5 1.52942 0.00108 0.01624 0.00000 0.01621 1.54563 A6 1.52234 0.00116 0.02136 0.00000 0.02134 1.54368 A7 1.52712 0.00066 0.01878 0.00000 0.01877 1.54589 A8 1.61599 -0.00095 -0.01898 0.00000 -0.01896 1.59703 A9 1.60068 0.00006 -0.00174 0.00000 -0.00153 1.59916 A10 1.53991 -0.00006 0.00337 0.00000 0.00360 1.54351 A11 1.61045 -0.00088 -0.01573 0.00000 -0.01570 1.59475 A12 1.61308 -0.00078 -0.01738 0.00000 -0.01736 1.59572 A13 1.61618 -0.00086 -0.01928 0.00000 -0.01927 1.59690 A14 1.53836 0.00008 0.00150 0.00000 0.00172 1.54008 A15 1.59680 0.00022 0.00082 0.00000 0.00108 1.59788 A16 1.97206 0.00068 -0.01171 0.00000 -0.01165 1.96041 A17 1.89227 -0.00062 0.02428 0.00000 0.02423 1.91650 A18 1.98223 0.00033 -0.00501 0.00000 -0.00486 1.97736 A19 1.86811 -0.00001 -0.00187 0.00000 -0.00201 1.86610 A20 1.87597 -0.00077 -0.00827 0.00000 -0.00807 1.86789 A21 1.86717 0.00038 0.00274 0.00000 0.00278 1.86995 A22 1.94311 0.00079 0.00503 0.00000 0.00503 1.94814 A23 1.94537 0.00039 0.00422 0.00000 0.00423 1.94960 A24 1.95539 0.00033 0.00076 0.00000 0.00076 1.95614 A25 1.87531 -0.00054 -0.00256 0.00000 -0.00255 1.87276 A26 1.87071 -0.00065 -0.00459 0.00000 -0.00459 1.86612 A27 1.86962 -0.00043 -0.00366 0.00000 -0.00366 1.86596 A28 1.98653 0.00012 -0.00470 0.00000 -0.00456 1.98197 A29 1.89079 -0.00024 0.02405 0.00000 0.02401 1.91479 A30 1.96840 0.00098 -0.01246 0.00000 -0.01241 1.95599 A31 1.86571 0.00024 0.00268 0.00000 0.00273 1.86844 A32 1.87754 -0.00081 -0.00756 0.00000 -0.00737 1.87017 A33 1.86874 -0.00035 -0.00177 0.00000 -0.00190 1.86685 A34 1.88520 -0.00025 0.02570 0.00000 0.02567 1.91086 A35 1.98325 0.00032 -0.00256 0.00000 -0.00239 1.98086 A36 1.97762 0.00058 -0.01740 0.00000 -0.01737 1.96025 A37 1.86308 0.00028 0.00432 0.00000 0.00444 1.86752 A38 1.87044 -0.00020 -0.00232 0.00000 -0.00250 1.86793 A39 1.87779 -0.00077 -0.00721 0.00000 -0.00702 1.87077 A40 1.97742 0.00058 -0.00314 0.00000 -0.00298 1.97444 A41 1.88847 -0.00050 0.02551 0.00000 0.02548 1.91395 A42 1.98075 0.00062 -0.01569 0.00000 -0.01565 1.96509 A43 1.86512 0.00029 0.00428 0.00000 0.00437 1.86949 A44 1.87628 -0.00095 -0.00811 0.00000 -0.00793 1.86835 A45 1.86956 -0.00006 -0.00247 0.00000 -0.00262 1.86694 A46 3.14312 -0.00019 -0.00039 0.00000 -0.00038 3.14274 A47 3.14265 -0.00002 -0.00213 0.00000 -0.00213 3.14052 A48 3.13927 0.00012 0.00010 0.00000 0.00004 3.13932 D1 -2.35360 0.00006 0.01409 0.00000 0.01410 -2.33950 D2 2.32724 0.00007 0.01668 0.00000 0.01667 2.34390 D3 0.78694 0.00008 0.01622 0.00000 0.01622 0.80316 D4 -0.81204 -0.00005 0.01658 0.00000 0.01662 -0.79541 D5 0.84846 -0.00001 -0.02560 0.00000 -0.02560 0.82286 D6 -0.75389 -0.00001 -0.02301 0.00000 -0.02303 -0.77692 D7 -2.29419 0.00001 -0.02347 0.00000 -0.02347 -2.31766 D8 2.39002 -0.00012 -0.02311 0.00000 -0.02307 2.36695 D9 2.56372 0.00030 0.04391 0.00000 0.04389 2.60762 D10 0.47198 0.00004 0.03971 0.00000 0.03969 0.51167 D11 -1.62291 0.00013 0.04077 0.00000 0.04076 -1.58215 D12 -0.51364 -0.00005 0.00208 0.00000 0.00207 -0.51157 D13 -2.60539 -0.00031 -0.00212 0.00000 -0.00213 -2.60752 D14 1.58291 -0.00022 -0.00106 0.00000 -0.00106 1.58185 D15 2.32060 -0.00006 0.00382 0.00000 0.00375 2.32435 D16 0.25289 -0.00005 -0.00260 0.00000 -0.00259 0.25030 D17 -1.81990 -0.00030 -0.01977 0.00000 -0.01973 -1.83963 D18 -0.82252 0.00013 0.00420 0.00000 0.00413 -0.81839 D19 -2.89023 0.00014 -0.00222 0.00000 -0.00221 -2.89244 D20 1.32017 -0.00012 -0.01938 0.00000 -0.01935 1.30082 D21 -2.43439 0.00104 0.02055 0.00000 0.02048 -2.41391 D22 1.78109 0.00105 0.01413 0.00000 0.01414 1.79523 D23 -0.29170 0.00079 -0.00303 0.00000 -0.00300 -0.29469 D24 0.79232 -0.00071 -0.01449 0.00000 -0.01451 0.77782 D25 -1.27538 -0.00070 -0.02091 0.00000 -0.02085 -1.29623 D26 2.93502 -0.00095 -0.03807 0.00000 -0.03799 2.89703 D27 2.63104 0.00059 -0.01566 0.00000 -0.01558 2.61545 D28 0.59104 -0.00024 -0.04756 0.00000 -0.04744 0.54359 D29 -1.59172 0.00071 -0.00907 0.00000 -0.00879 -1.60051 D30 0.57451 0.00040 -0.02758 0.00000 -0.02774 0.54677 D31 -1.46549 -0.00043 -0.05949 0.00000 -0.05960 -1.52509 D32 2.63494 0.00051 -0.02099 0.00000 -0.02095 2.61399 D33 -1.47630 -0.00028 -0.05352 0.00000 -0.05371 -1.53001 D34 2.76688 -0.00111 -0.08542 0.00000 -0.08557 2.68132 D35 0.58413 -0.00017 -0.04693 0.00000 -0.04691 0.53721 D36 -1.36268 0.00001 0.02795 0.00000 0.02795 -1.33473 D37 2.82681 -0.00011 0.02486 0.00000 0.02486 2.85168 D38 0.73198 -0.00005 0.02609 0.00000 0.02609 0.75807 D39 0.23985 0.00000 0.02524 0.00000 0.02522 0.26507 D40 -1.85384 -0.00012 0.02215 0.00000 0.02214 -1.83171 D41 2.33451 -0.00007 0.02338 0.00000 0.02336 2.35787 D42 1.77983 0.00001 0.02589 0.00000 0.02590 1.80573 D43 -0.31386 -0.00011 0.02279 0.00000 0.02281 -0.29105 D44 -2.40870 -0.00006 0.02403 0.00000 0.02404 -2.38466 D45 -2.90458 0.00015 0.02565 0.00000 0.02568 -2.87891 D46 1.28491 0.00003 0.02256 0.00000 0.02259 1.30750 D47 -0.80992 0.00009 0.02379 0.00000 0.02382 -0.78611 D48 1.78873 -0.00010 0.02797 0.00000 0.02794 1.81667 D49 -0.28386 -0.00032 0.01071 0.00000 0.01070 -0.27316 D50 -2.34916 -0.00031 0.00490 0.00000 0.00494 -2.34422 D51 0.25825 -0.00070 0.01243 0.00000 0.01240 0.27064 D52 -1.81435 -0.00092 -0.00483 0.00000 -0.00484 -1.81919 D53 2.40354 -0.00091 -0.01064 0.00000 -0.01059 2.39294 D54 -1.35899 0.00028 0.03194 0.00000 0.03191 -1.32708 D55 2.85160 0.00006 0.01468 0.00000 0.01467 2.86627 D56 0.78630 0.00007 0.00887 0.00000 0.00891 0.79522 D57 -2.97083 0.00102 0.04882 0.00000 0.04875 -2.92208 D58 1.23976 0.00081 0.03156 0.00000 0.03151 1.27127 D59 -0.82554 0.00081 0.02575 0.00000 0.02576 -0.79978 D60 -2.80009 0.00109 0.09711 0.00000 0.09726 -2.70283 D61 1.44129 0.00026 0.06683 0.00000 0.06697 1.50826 D62 -0.62291 0.00016 0.05898 0.00000 0.05896 -0.56395 D63 1.43231 0.00045 0.07060 0.00000 0.07073 1.50305 D64 -0.60949 -0.00039 0.04032 0.00000 0.04044 -0.56905 D65 -2.67369 -0.00048 0.03247 0.00000 0.03243 -2.64126 D66 -0.62263 0.00023 0.06054 0.00000 0.06047 -0.56216 D67 -2.66443 -0.00060 0.03026 0.00000 0.03018 -2.63425 D68 1.55456 -0.00069 0.02241 0.00000 0.02217 1.57672 D69 0.32923 0.00030 -0.02799 0.00000 -0.02799 0.30123 D70 -1.73428 -0.00008 -0.04968 0.00000 -0.04966 -1.78394 D71 2.39850 0.00024 -0.02475 0.00000 -0.02477 2.37373 D72 -2.81083 0.00012 -0.02838 0.00000 -0.02839 -2.83922 D73 1.40884 -0.00027 -0.05007 0.00000 -0.05005 1.35879 D74 -0.74156 0.00005 -0.02513 0.00000 -0.02516 -0.76672 D75 -1.20170 -0.00074 -0.04356 0.00000 -0.04351 -1.24521 D76 3.01798 -0.00112 -0.06524 0.00000 -0.06518 2.95280 D77 0.86757 -0.00080 -0.04031 0.00000 -0.04029 0.82729 D78 1.85502 0.00099 -0.00863 0.00000 -0.00865 1.84637 D79 -0.20849 0.00060 -0.03031 0.00000 -0.03031 -0.23881 D80 -2.35890 0.00092 -0.00538 0.00000 -0.00542 -2.36432 D81 1.73119 0.00046 0.05373 0.00000 0.05370 1.78489 D82 -0.33352 0.00009 0.03277 0.00000 0.03278 -0.30074 D83 -2.40580 0.00013 0.02866 0.00000 0.02868 -2.37712 D84 -3.01893 0.00102 0.06814 0.00000 0.06805 -2.95087 D85 1.19955 0.00064 0.04718 0.00000 0.04713 1.24668 D86 -0.87273 0.00068 0.04307 0.00000 0.04303 -0.82970 D87 -1.40427 0.00009 0.04976 0.00000 0.04973 -1.35454 D88 2.81421 -0.00029 0.02880 0.00000 0.02881 2.84302 D89 0.74193 -0.00025 0.02469 0.00000 0.02471 0.76664 D90 0.21005 -0.00071 0.03185 0.00000 0.03186 0.24190 D91 -1.85466 -0.00108 0.01089 0.00000 0.01093 -1.84373 D92 2.35625 -0.00104 0.00678 0.00000 0.00683 2.36308 Item Value Threshold Converged? Maximum Force 0.003163 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.094992 0.001800 NO RMS Displacement 0.023974 0.001200 NO Predicted change in Energy=-3.092494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 04 01:55:46 2001, MaxMem= 6291456 cpu: 3.0 (Enter C:\G98W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.740612 -0.606895 0.619822 2 8 0 -2.201418 -0.038354 0.040555 3 1 0 -2.774800 0.501672 -0.533135 4 44 0 0.027754 0.000832 0.000017 5 7 0 -0.063777 2.206433 0.017838 6 7 0 2.200688 0.034283 -0.042019 7 7 0 -0.067037 -0.047932 -2.204689 8 7 0 0.006365 -2.206174 -0.018111 9 7 0 0.012170 0.042618 2.205903 10 1 0 0.581646 2.617846 0.701493 11 1 0 2.557306 0.269980 -0.975177 12 1 0 0.127683 0.858963 -2.643772 13 1 0 -0.926240 -2.537344 -0.290998 14 1 0 0.226302 -0.867921 2.627773 15 1 0 -1.008629 2.513320 0.276671 16 1 0 2.599313 -0.875413 0.216240 17 1 0 -1.006809 -0.332043 -2.504616 18 1 0 0.218319 -2.624915 0.894591 19 1 0 -0.918597 0.318772 2.539574 20 1 0 0.673438 -2.596820 -0.693291 21 1 0 0.681364 0.718028 2.592162 22 1 0 2.588498 0.725930 0.609417 23 1 0 0.152827 2.628918 -0.891824 24 1 0 0.592374 -0.725457 -2.604157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.974433 0.000000 3 H 1.599812 0.974431 0.000000 4 Ru 2.901265 2.229884 2.896446 0.000000 5 N 3.929713 3.099854 3.249528 2.207572 0.000000 6 N 5.026488 4.403479 5.021466 2.173598 3.138410 7 N 3.929160 3.097868 3.229262 2.207281 3.165723 8 N 3.241995 3.094703 3.915681 2.207184 4.413311 9 N 3.242734 3.097622 3.934496 2.206337 3.078229 10 H 4.630661 3.903548 4.155506 2.765435 1.026263 11 H 5.601863 4.875678 5.355412 2.724349 3.406759 12 H 4.585510 3.665446 3.606501 2.781365 2.989398 13 H 2.801458 2.825058 3.565308 2.727110 4.831422 14 H 3.592016 3.643584 4.568779 2.774754 4.043212 15 H 3.585144 2.826577 2.796762 2.731890 1.026606 16 H 5.361882 4.876326 5.598126 2.725340 4.077890 17 H 3.583815 2.826878 2.776258 2.730259 3.700803 18 H 3.592099 3.643460 4.557709 2.780490 4.918353 19 H 2.803933 2.831654 3.594507 2.728739 3.263914 20 H 4.164108 3.917789 4.638603 2.765027 4.911255 21 H 4.165989 3.923423 4.664694 2.767814 3.065572 22 H 5.493263 4.883751 5.488231 2.730302 3.094578 23 H 4.596471 3.677790 3.636596 2.778104 1.026108 24 H 4.638630 3.907926 4.139183 2.761885 3.987652 6 7 8 9 10 6 N 0.000000 7 N 3.134721 0.000000 8 N 3.136124 3.073193 0.000000 9 N 3.137329 4.412232 3.162806 0.000000 10 H 3.138297 3.996631 4.911207 3.036339 0.000000 11 H 1.026408 2.915467 3.681660 4.080280 3.496703 12 H 3.427326 1.026241 4.037806 4.919259 3.806645 13 H 4.056221 3.255397 1.026593 3.710974 5.462119 14 H 3.440925 4.910308 2.973214 1.026114 3.998425 15 H 4.067789 3.688327 4.836397 3.296716 1.649356 16 H 1.026229 3.695273 2.923906 3.390406 4.063165 17 H 4.060371 1.026570 3.274385 4.834013 4.637259 18 H 3.446499 4.040768 1.026301 2.979559 5.258882 19 H 4.059002 4.834010 3.711154 1.026608 3.303788 20 H 3.111165 3.054415 1.026381 3.976083 5.398758 21 H 3.116851 4.914934 3.977450 1.026253 2.682142 22 H 1.026227 3.945874 3.957075 3.106952 2.759579 23 H 3.412922 2.989562 4.915582 4.037901 1.650051 24 H 3.119042 1.026372 3.037032 4.905431 4.701607 11 12 13 14 15 11 H 0.000000 12 H 3.005691 0.000000 13 H 4.525955 4.263942 0.000000 14 H 4.439555 5.548067 3.554511 0.000000 15 H 4.394951 3.543598 5.083133 4.299480 0.000000 16 H 1.653228 4.158928 3.930500 3.383302 4.950193 17 H 3.924861 1.650737 3.125692 5.305578 3.978901 18 H 4.165011 4.966451 1.650243 2.467998 5.318711 19 H 4.943456 5.315410 4.021143 1.651307 3.153550 20 H 3.441941 4.005579 1.650560 3.770741 5.466599 21 H 4.055344 5.267014 4.636210 1.650328 3.382403 22 H 1.649182 4.081243 4.879865 3.492004 4.030484 23 H 3.369430 2.490520 5.311839 4.961940 1.651583 24 H 2.739604 1.651634 3.307541 5.246656 4.620829 16 17 18 19 20 16 H 0.000000 17 H 4.549992 0.000000 18 H 3.031510 4.279347 0.000000 19 H 4.381741 5.086767 3.558629 0.000000 20 H 2.738518 3.351618 1.652056 4.635371 0.000000 21 H 3.444211 5.470807 3.777754 1.649863 4.667170 22 H 1.648941 4.872652 4.114272 4.023804 4.050329 23 H 4.415137 3.565549 5.549625 4.273081 5.255358 24 H 3.464812 1.649870 3.998636 5.461814 2.675813 21 22 23 24 21 H 0.000000 22 H 2.751090 0.000000 23 H 4.008618 3.436216 0.000000 24 H 5.393820 4.051924 3.791717 0.000000 Stoichiometry H17N5ORu(2+) Framework group C1[X(H17N5ORu)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.072786 -2.767387 -0.729306 2 8 0 -0.058344 -2.188487 0.054394 3 1 0 -0.091108 -2.721090 0.869731 4 44 0 0.002873 0.039877 -0.000687 5 7 0 1.585419 -0.018684 1.537329 6 7 0 0.057394 2.212089 -0.055912 7 7 0 -1.579176 0.065803 1.538319 8 7 0 -1.584014 -0.014303 -1.533826 9 7 0 1.577720 -0.096417 -1.539909 10 1 0 2.375595 0.594374 1.307117 11 1 0 -0.418474 2.623083 0.755351 12 1 0 -1.234802 0.298264 2.476689 13 1 0 -2.037131 -0.935445 -1.525240 14 1 0 1.230001 0.080199 -2.489017 15 1 0 1.959429 -0.971532 1.615532 16 1 0 -0.399248 2.581912 -0.897253 17 1 0 -2.017884 -0.860285 1.599490 18 1 0 -1.237256 0.140668 -2.487260 19 1 0 1.982640 -1.039792 -1.537193 20 1 0 -2.317130 0.682845 -1.360670 21 1 0 2.348423 0.560783 -1.374677 22 1 0 1.017677 2.574021 -0.053887 23 1 0 1.255317 0.254094 2.469810 24 1 0 -2.323880 0.735736 1.314612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3916928 1.3896164 1.3565391 Isotopes: H-1,O-16,H-1,Ru-102,N-14,N-14,N-14,N-14,N-14,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Leave Link 202 at Wed Jul 04 01:55:48 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions 264 primitive gaussians 37 alpha electrons 37 beta electrons nuclear repulsion energy 511.7392075356 Hartrees. Leave Link 301 at Wed Jul 04 01:55:50 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l302.exe) One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2613 LenP2D= 11121. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-04 NBFU= 110 Leave Link 302 at Wed Jul 04 01:56:09 2001, MaxMem= 6291456 cpu: 18.0 (Enter C:\G98W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 04 01:56:11 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Wed Jul 04 01:56:13 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l502.exe) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000 ScaDFX= 0.8000 0.7200 1.0000 0.8100 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Virtual orbitals will be shifted by 0.100 hartree. Integral symmetry usage will be decided dynamically. IEnd= 52099 IEndB= 52099 NGot= 6291456 MDV= 6262214 LenX= 6262214 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. No pruned grid is available for atomic number 44. E=-0.964416309300518D+03 DIIS: error= 7.10D-03 at cycle 1. T= 263. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.51D-03 MaxDP=2.86D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.51D-03 CP: 9.99D-01 E=-0.964432278448637D+03 Delta-E= -0.015969148119 DIIS: error= 1.94D-03 at cycle 2. T= 211. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=3.46D-04 MaxDP=1.09D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.55D-04 CP: 9.99D-01 1.15D+00 E=-0.964432871882279D+03 Delta-E= -0.000593433642 DIIS: error= 1.24D-03 at cycle 3. Coeff:-0.366D+00-0.634D+00 T= 126. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.86D-04 MaxDP=5.97D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.29D-04 CP: 9.98D-01 1.23D+00 1.26D+00 E=-0.964433099198014D+03 Delta-E= -0.000227315735 DIIS: error= 8.86D-04 at cycle 4. Coeff: 0.234D+00-0.848D-01-0.115D+01 RMSDP=1.78D-04 MaxDP=6.39D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.68D-05 CP: 9.98D-01 1.30D+00 1.71D+00 1.53D+00 E=-0.964433228827053D+03 Delta-E= -0.000129629039 DIIS: error= 5.13D-04 at cycle 5. Coeff: 0.102D+00 0.117D+00-0.112D-01-0.121D+01 RMSDP=1.22D-04 MaxDP=4.33D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.09D-05 CP: 9.98D-01 1.35D+00 2.03D+00 1.93D+00 1.47D+00 E=-0.964433275879646D+03 Delta-E= -0.000047052593 DIIS: error= 2.67D-04 at cycle 6. Coeff:-0.235D-01 0.135D+00 0.497D+00-0.765D+00-0.844D+00 RMSDP=7.95D-05 MaxDP=2.83D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.02D-05 CP: 9.98D-01 1.38D+00 2.22D+00 2.24D+00 1.87D+00 CP: 1.11D+00 E=-0.964433292008428D+03 Delta-E= -0.000016128782 DIIS: error= 1.08D-04 at cycle 7. Coeff:-0.225D-01 0.330D-01 0.165D+00-0.101D-01-0.117D+00-0.105D+01 RMSDP=3.65D-05 MaxDP=1.26D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 3.64D-06 CP: 9.98D-01 1.39D+00 2.30D+00 2.38D+00 2.11D+00 CP: 1.27D+00 1.16D+00 E=-0.964433294710605D+03 Delta-E= -0.000002702177 DIIS: error= 4.01D-05 at cycle 8. Coeff:-0.430D-02 0.323D-02 0.187D-01 0.673D-01 0.238D-01-0.174D+00 Coeff:-0.935D+00 RMSDP=1.38D-05 MaxDP=4.63D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.49D-06 CP: 9.98D-01 1.40D+00 2.34D+00 2.43D+00 2.18D+00 CP: 1.36D+00 1.29D+00 1.42D+00 E=-0.964433295079570D+03 Delta-E= -0.000000368966 DIIS: error= 1.53D-05 at cycle 9. Coeff: 0.418D-02-0.692D-02-0.345D-01 0.469D-01 0.489D-01 0.216D+00 Coeff:-0.470D+00-0.804D+00 RMSDP=5.35D-06 MaxDP=1.79D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 7.45D-07 CP: 9.98D-01 1.40D+00 2.35D+00 2.45D+00 2.21D+00 CP: 1.41D+00 1.36D+00 1.66D+00 1.24D+00 E=-0.964433295135219D+03 Delta-E= -0.000000055649 DIIS: error= 5.89D-06 at cycle 10. Coeff: 0.193D-02-0.259D-02-0.115D-01 0.427D-02 0.132D-01 0.862D-01 Coeff: 0.350D-01-0.118D+00-0.101D+01 RMSDP=2.01D-06 MaxDP=6.88D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.69D-07 CP: 9.98D-01 1.40D+00 2.35D+00 2.46D+00 2.22D+00 CP: 1.42D+00 1.39D+00 1.80D+00 1.42D+00 1.21D+00 E=-0.964433295142690D+03 Delta-E= -0.000000007471 DIIS: error= 2.31D-06 at cycle 11. Coeff: 0.475D-03-0.576D-03-0.202D-02-0.183D-02 0.237D-02 0.188D-01 Coeff: 0.609D-01 0.215D-01-0.282D+00-0.817D+00 RMSDP=7.28D-07 MaxDP=2.55D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 9.98D-01 1.40D+00 2.35D+00 2.46D+00 2.22D+00 CP: 1.42D+00 1.40D+00 1.86D+00 1.51D+00 1.37D+00 CP: 1.43D+00 E=-0.964433295143875D+03 Delta-E= -0.000000001185 DIIS: error= 9.69D-07 at cycle 12. Coeff:-0.370D-03 0.517D-03 0.269D-02-0.272D-02-0.307D-02-0.183D-01 Coeff: 0.319D-01 0.627D-01 0.205D+00-0.452D+00-0.826D+00 RMSDP=2.89D-07 MaxDP=1.05D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 5.61D-08 CP: 9.98D-01 1.40D+00 2.36D+00 2.46D+00 2.22D+00 CP: 1.42D+00 1.40D+00 1.88D+00 1.56D+00 1.47D+00 CP: 1.76D+00 1.16D+00 E=-0.964433295144186D+03 Delta-E= -0.000000000311 DIIS: error= 4.19D-07 at cycle 13. Coeff:-0.118D-03 0.162D-03 0.511D-03-0.148D-05-0.866D-03-0.477D-02 Coeff:-0.419D-02 0.877D-02 0.730D-01 0.113D+00 0.107D+00-0.129D+01 RMSDP=1.27D-07 MaxDP=4.56D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.08D-08 CP: 9.98D-01 1.40D+00 2.36D+00 2.46D+00 2.22D+00 CP: 1.42D+00 1.40D+00 1.89D+00 1.58D+00 1.52D+00 CP: 1.97D+00 1.42D+00 1.55D+00 E=-0.964433295144528D+03 Delta-E= -0.000000000342 DIIS: error= 1.76D-07 at cycle 14. Coeff:-0.803D-05 0.606D-05-0.165D-03 0.464D-03-0.147D-04 0.235D-03 Coeff:-0.782D-02-0.473D-02 0.114D-01 0.155D+00 0.206D+00-0.630D+00 Coeff:-0.730D+00 RMSDP=5.49D-08 MaxDP=1.86D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 8.73D-09 CP: 9.98D-01 1.40D+00 2.36D+00 2.46D+00 2.22D+00 CP: 1.42D+00 1.40D+00 1.90D+00 1.59D+00 1.55D+00 CP: 2.07D+00 1.55D+00 1.89D+00 1.44D+00 E=-0.964433295144714D+03 Delta-E= -0.000000000186 DIIS: error= 7.58D-08 at cycle 15. Coeff: 0.376D-04-0.575D-04-0.239D-03 0.177D-03 0.300D-03 0.172D-02 Coeff:-0.186D-02-0.511D-02-0.195D-01 0.309D-01 0.455D-01 0.279D+00 Coeff:-0.154D+00-0.118D+01 RMSDP=2.85D-08 MaxDP=8.74D-07 Cycle 16 Pass 1 IDiag 1: RMSU= 3.15D-09 CP: 9.98D-01 1.40D+00 2.36D+00 2.46D+00 2.22D+00 CP: 1.42D+00 1.40D+00 1.90D+00 1.59D+00 1.56D+00 CP: 2.12D+00 1.64D+00 2.12D+00 1.88D+00 1.32D+00 E=-0.964433295144537D+03 Delta-E= 0.000000000176 DIIS: error= 2.81D-08 at cycle 16. Coeff: 0.374D-05-0.763D-05 0.574D-06-0.302D-04 0.367D-04 0.756D-04 Coeff: 0.525D-03-0.215D-03-0.222D-02-0.113D-01-0.112D-01 0.109D+00 Coeff: 0.772D-01 0.107D+00-0.127D+01 RMSDP=1.18D-08 MaxDP=3.34D-07 Cycle 17 Pass 1 IDiag 1: RMSU= 1.07D-09 CP: 9.98D-01 1.40D+00 2.36D+00 2.46D+00 2.22D+00 CP: 1.42D+00 1.40D+00 1.90D+00 1.59D+00 1.56D+00 CP: 2.14D+00 1.67D+00 2.22D+00 2.09D+00 1.55D+00 CP: 1.35D+00 E=-0.964433295144610D+03 Delta-E= -0.000000000073 DIIS: error= 9.74D-09 at cycle 17. Coeff:-0.961D-06 0.640D-06 0.169D-04-0.257D-04-0.471D-05-0.920D-04 Coeff: 0.381D-03 0.257D-03 0.375D-03-0.782D-02-0.765D-02 0.326D-01 Coeff: 0.573D-01 0.154D+00-0.464D+00-0.765D+00 RMSDP=4.41D-09 MaxDP=1.18D-07 SCF Done: E(RB+HF-LYP) = -452.694087609 A.U. after 17 cycles Convg = 0.4414D-08 -V/T = 2.1630 S**2 = 0.0000 KE= 3.892458877814D+02 PE=-2.036802751513D+03 EE= 6.831235685868D+02 Leave Link 502 at Wed Jul 04 03:18:17 2001, MaxMem= 6291456 cpu: 4923.0 (Enter C:\G98W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2613 LenP2D= 11121. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 04 03:18:45 2001, MaxMem= 6291456 cpu: 27.0 (Enter C:\G98W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 04 03:18:45 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. No pruned grid is available for atomic number 44. Leave Link 703 at Wed Jul 04 03:32:35 2001, MaxMem= 6291456 cpu: 829.0 (Enter C:\G98W\l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001246046 -0.001175768 0.001404232 2 8 0.001377085 0.000104372 -0.000218752 3 1 -0.001482033 0.001271515 -0.001120223 4 44 -0.001646751 -0.000227066 0.000002710 5 7 0.000134304 0.000045689 0.000061029 6 7 -0.000378884 0.000003391 -0.000299295 7 7 0.000207888 0.000069543 -0.000084581 8 7 -0.000021747 0.000032441 0.000215637 9 7 -0.000100347 -0.000039943 0.000076053 10 1 0.000211854 0.000405415 -0.000501756 11 1 0.000177509 0.000105551 0.000199475 12 1 0.000570233 -0.000133798 -0.000164295 13 1 -0.000188860 0.000536801 -0.000473516 14 1 0.000711048 0.000310049 0.000295267 15 1 -0.000227089 -0.000711558 0.000401881 16 1 0.000153369 -0.000048689 0.000106932 17 1 -0.000147786 -0.000382258 0.000556819 18 1 0.000747324 -0.000203707 -0.000296281 19 1 -0.000237594 0.000445666 -0.000571719 20 1 0.000187021 -0.000485143 0.000505928 21 1 0.000249886 -0.000554698 0.000327136 22 1 0.000167710 0.000075269 -0.000001553 23 1 0.000639644 0.000143284 0.000180336 24 1 0.000142263 0.000413642 -0.000601464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001646751 RMS 0.000549982 Leave Link 716 at Wed Jul 04 03:32:36 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002235893 RMS 0.000372769 Search for a local minimum. Step number 5 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 4 3 5 Eigenvalues --- 0.00163 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00233 0.02417 0.02668 0.02732 Eigenvalues --- 0.02737 0.03003 0.03008 0.03027 0.03035 Eigenvalues --- 0.03213 0.03239 0.05411 0.06070 0.06178 Eigenvalues --- 0.09140 0.09631 0.09785 0.10409 0.10826 Eigenvalues --- 0.10838 0.10867 0.10875 0.10903 0.10967 Eigenvalues --- 0.11236 0.11449 0.15434 0.15953 0.15981 Eigenvalues --- 0.15984 0.15990 0.15991 0.15993 0.15997 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.16103 0.16740 0.39877 Eigenvalues --- 0.40049 0.43135 0.43141 0.43161 0.43170 Eigenvalues --- 0.43173 0.43187 0.43191 0.43195 0.43203 Eigenvalues --- 0.43213 0.43229 0.43324 0.43335 0.43347 Eigenvalues --- 0.434591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.55285869D-04. Quartic linear search produced a step of 0.04741. Iteration 1 RMS(Cart)= 0.00658063 RMS(Int)= 0.00003568 Iteration 2 RMS(Cart)= 0.00003138 RMS(Int)= 0.00001025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84141 0.00221 -0.00004 0.00642 0.00638 1.84779 R2 1.84141 0.00224 -0.00004 0.00651 0.00647 1.84788 R3 4.21387 0.00135 0.00251 0.01715 0.01966 4.23353 R4 4.17171 -0.00015 -0.00002 -0.00109 -0.00112 4.17059 R5 4.10750 0.00012 -0.00123 -0.00208 -0.00330 4.10420 R6 4.17116 0.00026 -0.00001 0.00267 0.00267 4.17382 R7 4.17097 0.00011 0.00003 0.00117 0.00119 4.17217 R8 4.16937 0.00012 -0.00005 0.00115 0.00110 4.17047 R9 1.93936 -0.00004 -0.00001 -0.00018 -0.00019 1.93916 R10 1.94000 0.00010 -0.00003 0.00012 0.00009 1.94009 R11 1.93906 0.00003 -0.00002 0.00001 0.00000 1.93906 R12 1.93963 -0.00010 -0.00002 -0.00031 -0.00034 1.93929 R13 1.93929 0.00013 -0.00004 0.00023 0.00019 1.93948 R14 1.93929 0.00012 -0.00003 0.00012 0.00009 1.93938 R15 1.93931 0.00006 -0.00002 0.00004 0.00003 1.93934 R16 1.93994 0.00008 -0.00003 0.00004 0.00001 1.93995 R17 1.93956 0.00005 -0.00002 0.00006 0.00004 1.93960 R18 1.93998 0.00012 -0.00003 0.00019 0.00017 1.94015 R19 1.93943 -0.00003 -0.00002 -0.00009 -0.00011 1.93932 R20 1.93958 -0.00002 -0.00002 -0.00017 -0.00019 1.93939 R21 1.93907 -0.00001 -0.00002 -0.00005 -0.00007 1.93900 R22 1.94001 0.00015 -0.00002 0.00027 0.00025 1.94025 R23 1.93934 -0.00008 -0.00001 -0.00034 -0.00035 1.93899 A1 1.92595 -0.00014 -0.00003 -0.00021 -0.00031 1.92565 A2 2.18245 -0.00009 -0.00015 -0.00118 -0.00140 2.18105 A3 2.17462 0.00024 0.00017 0.00176 0.00186 2.17649 A4 1.54676 0.00010 -0.00052 0.00026 -0.00026 1.54650 A5 1.54563 0.00027 -0.00056 0.00266 0.00209 1.54773 A6 1.54368 0.00032 -0.00074 0.00326 0.00252 1.54620 A7 1.54589 0.00013 -0.00065 0.00055 -0.00011 1.54578 A8 1.59703 -0.00026 0.00066 -0.00282 -0.00217 1.59486 A9 1.59916 0.00009 0.00007 0.00106 0.00112 1.60028 A10 1.54351 -0.00019 -0.00011 -0.00194 -0.00205 1.54145 A11 1.59475 -0.00020 0.00055 -0.00178 -0.00123 1.59352 A12 1.59572 -0.00016 0.00060 -0.00070 -0.00009 1.59562 A13 1.59690 -0.00020 0.00067 -0.00142 -0.00075 1.59615 A14 1.54008 -0.00003 -0.00004 -0.00027 -0.00032 1.53976 A15 1.59788 0.00017 -0.00002 0.00149 0.00146 1.59934 A16 1.96041 0.00067 0.00041 0.00443 0.00484 1.96525 A17 1.91650 -0.00109 -0.00084 -0.00822 -0.00905 1.90745 A18 1.97736 0.00021 0.00018 0.00190 0.00207 1.97944 A19 1.86610 0.00023 0.00006 0.00159 0.00166 1.86776 A20 1.86789 -0.00053 0.00030 -0.00429 -0.00401 1.86388 A21 1.86995 0.00054 -0.00009 0.00477 0.00468 1.87463 A22 1.94814 0.00025 -0.00017 0.00122 0.00104 1.94918 A23 1.94960 0.00008 -0.00015 0.00034 0.00019 1.94979 A24 1.95614 0.00009 -0.00003 0.00000 -0.00003 1.95611 A25 1.87276 -0.00014 0.00009 0.00045 0.00053 1.87329 A26 1.86612 -0.00020 0.00016 -0.00150 -0.00134 1.86478 A27 1.86596 -0.00011 0.00013 -0.00062 -0.00050 1.86547 A28 1.98197 0.00015 0.00017 0.00146 0.00162 1.98359 A29 1.91479 -0.00090 -0.00084 -0.00712 -0.00795 1.90684 A30 1.95599 0.00086 0.00043 0.00585 0.00628 1.96228 A31 1.86844 0.00045 -0.00009 0.00374 0.00365 1.87208 A32 1.87017 -0.00060 0.00027 -0.00439 -0.00413 1.86604 A33 1.86685 0.00003 0.00005 0.00044 0.00052 1.86737 A34 1.91086 -0.00089 -0.00089 -0.00650 -0.00738 1.90349 A35 1.98086 0.00031 0.00010 0.00221 0.00230 1.98317 A36 1.96025 0.00070 0.00060 0.00444 0.00505 1.96529 A37 1.86752 0.00042 -0.00014 0.00488 0.00473 1.87225 A38 1.86793 0.00009 0.00007 0.00059 0.00068 1.86862 A39 1.87077 -0.00064 0.00026 -0.00558 -0.00533 1.86544 A40 1.97444 0.00047 0.00012 0.00342 0.00353 1.97797 A41 1.91395 -0.00094 -0.00088 -0.00703 -0.00790 1.90604 A42 1.96509 0.00049 0.00055 0.00316 0.00371 1.96880 A43 1.86949 0.00036 -0.00014 0.00472 0.00458 1.87407 A44 1.86835 -0.00062 0.00029 -0.00553 -0.00525 1.86311 A45 1.86694 0.00023 0.00008 0.00136 0.00145 1.86839 A46 3.14274 -0.00007 0.00001 -0.00081 -0.00079 3.14194 A47 3.14052 0.00004 0.00007 0.00057 0.00064 3.14116 A48 3.13932 0.00012 -0.00001 0.00097 0.00097 3.14029 D1 -2.33950 0.00008 -0.00049 0.01243 0.01194 -2.32756 D2 2.34390 0.00000 -0.00058 0.01144 0.01087 2.35477 D3 0.80316 0.00005 -0.00056 0.01186 0.01130 0.81446 D4 -0.79541 -0.00011 -0.00057 0.01047 0.00989 -0.78552 D5 0.82286 0.00007 0.00089 -0.01173 -0.01085 0.81201 D6 -0.77692 -0.00001 0.00080 -0.01272 -0.01192 -0.78884 D7 -2.31766 0.00003 0.00081 -0.01230 -0.01149 -2.32915 D8 2.36695 -0.00013 0.00080 -0.01369 -0.01289 2.35406 D9 2.60762 0.00012 -0.00152 0.01131 0.00979 2.61741 D10 0.51167 0.00002 -0.00138 0.00883 0.00745 0.51912 D11 -1.58215 0.00005 -0.00141 0.00945 0.00804 -1.57410 D12 -0.51157 -0.00001 -0.00007 -0.01451 -0.01458 -0.52615 D13 -2.60752 -0.00011 0.00007 -0.01699 -0.01692 -2.62444 D14 1.58185 -0.00008 0.00004 -0.01637 -0.01633 1.56552 D15 2.32435 -0.00003 -0.00014 0.00516 0.00503 2.32937 D16 0.25030 -0.00002 0.00009 0.00583 0.00592 0.25622 D17 -1.83963 -0.00007 0.00069 0.00426 0.00495 -1.83468 D18 -0.81839 0.00004 -0.00015 0.00597 0.00582 -0.81257 D19 -2.89244 0.00005 0.00008 0.00664 0.00671 -2.88573 D20 1.30082 0.00000 0.00067 0.00507 0.00574 1.30657 D21 -2.41391 0.00025 -0.00072 0.00780 0.00709 -2.40682 D22 1.79523 0.00026 -0.00049 0.00847 0.00798 1.80321 D23 -0.29469 0.00020 0.00011 0.00690 0.00701 -0.28768 D24 0.77782 -0.00016 0.00050 0.00458 0.00508 0.78289 D25 -1.29623 -0.00015 0.00073 0.00524 0.00597 -1.29027 D26 2.89703 -0.00020 0.00132 0.00368 0.00500 2.90203 D27 2.61545 0.00015 0.00055 0.01442 0.01497 2.63042 D28 0.54359 -0.00007 0.00165 0.01061 0.01225 0.55585 D29 -1.60051 0.00014 0.00033 0.01418 0.01450 -1.58601 D30 0.54677 0.00014 0.00095 0.01492 0.01588 0.56264 D31 -1.52509 -0.00007 0.00205 0.01110 0.01316 -1.51193 D32 2.61399 0.00014 0.00073 0.01468 0.01541 2.62940 D33 -1.53001 -0.00003 0.00184 0.01240 0.01425 -1.51575 D34 2.68132 -0.00024 0.00295 0.00858 0.01154 2.69286 D35 0.53721 -0.00003 0.00163 0.01216 0.01379 0.55100 D36 -1.33473 -0.00005 -0.00097 -0.00251 -0.00348 -1.33821 D37 2.85168 -0.00011 -0.00086 -0.00415 -0.00501 2.84666 D38 0.75807 -0.00008 -0.00090 -0.00358 -0.00449 0.75358 D39 0.26507 0.00002 -0.00088 -0.00157 -0.00244 0.26263 D40 -1.83171 -0.00003 -0.00077 -0.00321 -0.00398 -1.83568 D41 2.35787 0.00000 -0.00081 -0.00264 -0.00345 2.35442 D42 1.80573 -0.00001 -0.00090 -0.00189 -0.00279 1.80294 D43 -0.29105 -0.00006 -0.00079 -0.00354 -0.00433 -0.29537 D44 -2.38466 -0.00004 -0.00083 -0.00297 -0.00381 -2.38846 D45 -2.87891 0.00015 -0.00089 -0.00046 -0.00135 -2.88026 D46 1.30750 0.00010 -0.00078 -0.00210 -0.00289 1.30462 D47 -0.78611 0.00012 -0.00082 -0.00154 -0.00236 -0.78847 D48 1.81667 -0.00009 -0.00097 -0.00667 -0.00765 1.80902 D49 -0.27316 -0.00012 -0.00037 -0.00738 -0.00775 -0.28091 D50 -2.34422 -0.00010 -0.00017 -0.00693 -0.00709 -2.35131 D51 0.27064 -0.00019 -0.00043 -0.00698 -0.00742 0.26322 D52 -1.81919 -0.00023 0.00017 -0.00769 -0.00752 -1.82671 D53 2.39294 -0.00021 0.00037 -0.00724 -0.00687 2.38607 D54 -1.32708 0.00008 -0.00111 -0.00413 -0.00524 -1.33233 D55 2.86627 0.00004 -0.00051 -0.00484 -0.00535 2.86092 D56 0.79522 0.00006 -0.00030 -0.00439 -0.00469 0.79052 D57 -2.92208 0.00023 -0.00169 -0.00349 -0.00518 -2.92726 D58 1.27127 0.00019 -0.00109 -0.00419 -0.00528 1.26599 D59 -0.79978 0.00021 -0.00089 -0.00374 -0.00463 -0.80441 D60 -2.70283 0.00022 -0.00336 -0.01255 -0.01591 -2.71874 D61 1.50826 -0.00002 -0.00231 -0.01679 -0.01910 1.48916 D62 -0.56395 0.00002 -0.00204 -0.01584 -0.01788 -0.58183 D63 1.50305 0.00010 -0.00244 -0.01380 -0.01625 1.48680 D64 -0.56905 -0.00014 -0.00139 -0.01805 -0.01944 -0.58849 D65 -2.64126 -0.00010 -0.00113 -0.01710 -0.01823 -2.65949 D66 -0.56216 0.00006 -0.00210 -0.01394 -0.01604 -0.57819 D67 -2.63425 -0.00018 -0.00105 -0.01818 -0.01923 -2.65348 D68 1.57672 -0.00014 -0.00079 -0.01724 -0.01801 1.55871 D69 0.30123 0.00011 0.00097 0.00878 0.00975 0.31099 D70 -1.78394 -0.00001 0.00172 0.00569 0.00741 -1.77653 D71 2.37373 0.00007 0.00086 0.00802 0.00887 2.38260 D72 -2.83922 0.00004 0.00098 0.00798 0.00896 -2.83026 D73 1.35879 -0.00008 0.00173 0.00488 0.00662 1.36541 D74 -0.76672 0.00000 0.00087 0.00721 0.00808 -0.75864 D75 -1.24521 -0.00016 0.00151 0.00622 0.00772 -1.23749 D76 2.95280 -0.00027 0.00226 0.00312 0.00538 2.95818 D77 0.82729 -0.00019 0.00140 0.00545 0.00684 0.83413 D78 1.84637 0.00024 0.00030 0.00938 0.00968 1.85605 D79 -0.23881 0.00013 0.00105 0.00628 0.00734 -0.23147 D80 -2.36432 0.00020 0.00018 0.00861 0.00880 -2.35552 D81 1.78489 0.00015 -0.00186 -0.00706 -0.00893 1.77597 D82 -0.30074 0.00004 -0.00113 -0.01041 -0.01154 -0.31228 D83 -2.37712 0.00006 -0.00099 -0.00940 -0.01039 -2.38751 D84 -2.95087 0.00025 -0.00236 -0.00677 -0.00913 -2.96000 D85 1.24668 0.00014 -0.00164 -0.01011 -0.01175 1.23494 D86 -0.82970 0.00016 -0.00149 -0.00911 -0.01060 -0.84030 D87 -1.35454 -0.00001 -0.00172 -0.00960 -0.01133 -1.36587 D88 2.84302 -0.00013 -0.00100 -0.01295 -0.01394 2.82907 D89 0.76664 -0.00010 -0.00085 -0.01195 -0.01280 0.75384 D90 0.24190 -0.00017 -0.00110 -0.01030 -0.01141 0.23050 D91 -1.84373 -0.00029 -0.00038 -0.01364 -0.01402 -1.85775 D92 2.36308 -0.00026 -0.00023 -0.01264 -0.01287 2.35020 Item Value Threshold Converged? Maximum Force 0.002236 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.025043 0.001800 NO RMS Displacement 0.006579 0.001200 NO Predicted change in Energy=-7.743896D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 04 03:32:41 2001, MaxMem= 6291456 cpu: 4.0 (Enter C:\G98W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.739366 -0.600884 0.629092 2 8 0 -2.199133 -0.036659 0.040952 3 1 0 -2.775699 0.511992 -0.527166 4 44 0 0.040457 0.000517 -0.000693 5 7 0 -0.049412 2.205576 0.019389 6 7 0 2.211610 0.037069 -0.041821 7 7 0 -0.050722 -0.048264 -2.206963 8 7 0 0.022438 -2.207144 -0.019720 9 7 0 0.025543 0.044620 2.205734 10 1 0 0.598432 2.620496 0.698467 11 1 0 2.569232 0.270946 -0.974856 12 1 0 0.138373 0.859374 -2.647004 13 1 0 -0.909507 -2.532427 -0.302108 14 1 0 0.230373 -0.866086 2.631753 15 1 0 -0.995069 2.504049 0.285216 16 1 0 2.611711 -0.871015 0.220194 17 1 0 -0.990371 -0.339303 -2.500589 18 1 0 0.228360 -2.628023 0.893316 19 1 0 -0.904326 0.333370 2.531552 20 1 0 0.694265 -2.601339 -0.687936 21 1 0 0.701196 0.711689 2.594740 22 1 0 2.598070 0.731552 0.607470 23 1 0 0.162313 2.630580 -0.890247 24 1 0 0.611478 -0.720051 -2.611536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.977809 0.000000 3 H 1.605224 0.977857 0.000000 4 Ru 2.913027 2.240286 2.910244 0.000000 5 N 3.934947 3.106346 3.255702 2.206981 0.000000 6 N 5.036792 4.412136 5.033325 2.171850 3.133431 7 N 3.946822 3.109490 3.249786 2.208693 3.168034 8 N 3.260152 3.106456 3.934562 2.207816 4.413479 9 N 3.247645 3.105169 3.941337 2.206918 3.074972 10 H 4.639288 3.913971 4.163259 2.768475 1.026161 11 H 5.613729 4.885058 5.369061 2.723385 3.404205 12 H 4.598537 3.673135 3.620249 2.783916 2.992853 13 H 2.818932 2.830139 3.577962 2.721964 4.826158 14 H 3.591704 3.647287 4.573220 2.777920 4.042009 15 H 3.577909 2.822168 2.792651 2.724286 1.026654 16 H 5.373471 4.885950 5.612081 2.723914 4.072752 17 H 3.594762 2.830571 2.794012 2.725356 3.702986 18 H 3.603679 3.651632 4.571853 2.782765 4.919816 19 H 2.803490 2.831349 3.590223 2.723173 3.247614 20 H 4.186431 3.934542 4.664690 2.769372 4.915262 21 H 4.174217 3.936213 4.677070 2.771031 3.070431 22 H 5.501280 4.891243 5.496636 2.728673 3.086705 23 H 4.601140 3.682081 3.640352 2.779098 1.026106 24 H 4.663048 3.924570 4.163592 2.767993 3.989716 6 7 8 9 10 6 N 0.000000 7 N 3.132614 0.000000 8 N 3.135196 3.074109 0.000000 9 N 3.135354 4.414333 3.165928 0.000000 10 H 3.134401 3.998151 4.914639 3.038946 0.000000 11 H 1.026229 2.912755 3.679589 4.078937 3.493487 12 H 3.429500 1.026256 4.039752 4.921953 3.808593 13 H 4.051103 3.246082 1.026681 3.715477 5.461470 14 H 3.448041 4.915387 2.978588 1.026076 4.003663 15 H 4.059031 3.690129 4.829457 3.283113 1.650327 16 H 1.026329 3.695479 2.923548 3.386594 4.058657 17 H 4.054612 1.026577 3.266393 4.830006 4.638822 18 H 3.451156 4.042867 1.026245 2.984392 5.265157 19 H 4.052049 4.829887 3.717808 1.026738 3.293847 20 H 3.111430 3.062783 1.026282 3.977639 5.403597 21 H 3.112542 4.919275 3.976896 1.026067 2.692575 22 H 1.026274 3.942746 3.957674 3.105514 2.752262 23 H 3.412585 2.992546 4.917413 4.036210 1.647517 24 H 3.120430 1.026394 3.045640 4.912650 4.702717 11 12 13 14 15 11 H 0.000000 12 H 3.008554 0.000000 13 H 4.518088 4.254516 0.000000 14 H 4.446430 5.554363 3.561399 0.000000 15 H 4.390760 3.547895 5.071328 4.285529 0.000000 16 H 1.653489 4.163229 3.928367 3.389161 4.940056 17 H 3.920591 1.652976 3.106389 5.301760 3.980627 18 H 4.168186 4.970302 1.653155 2.475195 5.310813 19 H 4.936031 5.308610 4.030193 1.654170 3.125077 20 H 3.442070 4.015408 1.650969 3.774472 5.464967 21 H 4.052879 5.273942 4.637930 1.646942 3.379907 22 H 1.648255 4.081427 4.876884 3.500880 4.019483 23 H 3.371689 2.494782 5.305784 4.963445 1.654466 24 H 2.737443 1.649142 3.306291 5.259149 4.622444 16 17 18 19 20 16 H 0.000000 17 H 4.545368 0.000000 18 H 3.036533 4.271082 0.000000 19 H 4.376693 5.077631 3.568844 0.000000 20 H 2.737758 3.352688 1.648678 4.640379 0.000000 21 H 3.434165 5.470682 3.777843 1.650703 4.663922 22 H 1.648754 4.866587 4.121163 4.015896 4.051014 23 H 4.415178 3.569606 5.553230 4.257182 5.262782 24 H 3.470218 1.650211 4.008881 5.464312 2.691901 21 22 23 24 21 H 0.000000 22 H 2.747320 0.000000 23 H 4.014682 3.432546 0.000000 24 H 5.400300 4.051629 3.793588 0.000000 Stoichiometry H17N5ORu(2+) Framework group C1[X(H17N5ORu)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.102868 2.781293 0.717378 2 8 0 0.067962 2.197763 -0.066449 3 1 0 0.068770 2.730156 -0.886669 4 44 0 -0.000524 -0.040451 0.001278 5 7 0 1.570503 -0.081737 -1.548216 6 7 0 -0.067093 -2.210314 0.066040 7 7 0 -1.596024 0.013177 -1.525099 8 7 0 -1.569499 0.108687 1.547412 9 7 0 1.594877 0.012089 1.525228 10 1 0 2.325417 -0.740639 -1.326948 11 1 0 -0.573979 -2.598207 -0.737547 12 1 0 -1.273696 -0.237649 -2.466582 13 1 0 -1.971800 1.053042 1.526872 14 1 0 1.248985 -0.130318 2.480692 15 1 0 1.996808 0.849158 -1.623835 16 1 0 -0.533063 -2.550764 0.914754 17 1 0 -1.981930 0.962976 -1.578194 18 1 0 -1.224991 -0.055096 2.500128 19 1 0 2.056389 0.928901 1.499656 20 1 0 -2.340509 -0.550554 1.391850 21 1 0 2.321103 -0.694884 1.365234 22 1 0 0.871357 -2.625538 0.054288 23 1 0 1.219159 -0.334973 -2.478443 24 1 0 -2.375541 -0.615107 -1.299049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3911054 1.3873171 1.3527349 Isotopes: H-1,O-16,H-1,Ru-102,N-14,N-14,N-14,N-14,N-14,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Leave Link 202 at Wed Jul 04 03:32:42 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions 264 primitive gaussians 37 alpha electrons 37 beta electrons nuclear repulsion energy 511.3640743194 Hartrees. Leave Link 301 at Wed Jul 04 03:32:44 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l302.exe) One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2613 LenP2D= 11119. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-04 NBFU= 110 Leave Link 302 at Wed Jul 04 03:33:04 2001, MaxMem= 6291456 cpu: 19.0 (Enter C:\G98W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 04 03:33:05 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Wed Jul 04 03:33:07 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l502.exe) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000 ScaDFX= 0.8000 0.7200 1.0000 0.8100 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Virtual orbitals will be shifted by 0.100 hartree. Integral symmetry usage will be decided dynamically. IEnd= 52099 IEndB= 52099 NGot= 6291456 MDV= 6262214 LenX= 6262214 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. No pruned grid is available for atomic number 44. E=-0.951398710766055D+03 DIIS: error= 1.31D-01 at cycle 1. T= 811. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=5.6D-11 RMSDP=4.98D-02 MaxDP=9.40D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 3.57D-02 CP: 4.02D-01 E=-0.958219649444523D+03 Delta-E= -6.820938678468 DIIS: error= 2.91D-01 at cycle 2. T= 811. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=1.4D-11 RMSDP=3.42D-02 MaxDP=6.96D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.82D-02 CP: 5.61D-01 5.25D-01 E=-0.957602333736563D+03 Delta-E= 0.617315707960 DIIS: error= 2.49D-01 at cycle 3. Coeff:-0.524D+00-0.476D+00 T= 811. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.77D-02 MaxDP=3.64D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.03D-02 CP: 4.84D-01 6.75D-01 5.55D-01 E=-0.963913693708639D+03 Delta-E= -6.311359972076 DIIS: error= 5.40D-02 at cycle 4. Coeff:-0.124D+00 0.468D-02-0.881D+00 T= 811. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=4.54D-03 MaxDP=7.86D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 3.73D-03 CP: 4.71D-01 7.18D-01 5.02D-01 8.78D-01 E=-0.964016087356434D+03 Delta-E= -0.102393647795 DIIS: error= 3.04D-02 at cycle 5. Coeff:-0.404D-01 0.464D-01-0.504D+00-0.502D+00 T= 781. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.61D-03 MaxDP=4.66D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 9.84D-04 CP: 4.68D-01 7.22D-01 4.97D-01 9.01D-01 6.69D-01 E=-0.964057124430100D+03 Delta-E= -0.041037073665 DIIS: error= 3.95D-03 at cycle 6. Coeff:-0.482D-02 0.548D-02-0.315D-01 0.881D-01-0.106D+01 T= 531. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=4.16D-04 MaxDP=7.68D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.61D-04 CP: 4.67D-01 7.21D-01 4.97D-01 9.09D-01 5.89D-01 CP: 1.09D+00 E=-0.964058172978466D+03 Delta-E= -0.001048548366 DIIS: error= 1.26D-03 at cycle 7. Coeff:-0.134D-02 0.135D-02 0.142D-03 0.532D-01-0.479D+00-0.574D+00 T= 360. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=8.59D-05 MaxDP=1.94D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 8.30D-05 CP: 4.67D-01 7.22D-01 4.96D-01 9.08D-01 5.93D-01 CP: 1.09D+00 1.02D+00 E=-0.964058250133715D+03 Delta-E= -0.000077155249 DIIS: error= 3.98D-04 at cycle 8. Coeff: 0.988D-04-0.446D-03 0.718D-02 0.871D-03-0.368D-01-0.137D+00 Coeff:-0.834D+00 RMSDP=2.58D-05 MaxDP=4.62D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.68D-05 CP: 4.67D-01 7.22D-01 4.96D-01 9.07D-01 5.97D-01 CP: 1.10D+00 1.03D+00 9.97D-01 E=-0.964058256488929D+03 Delta-E= -0.000006355214 DIIS: error= 7.05D-05 at cycle 9. Coeff: 0.405D-04-0.887D-04 0.104D-02-0.144D-02-0.307D-02-0.878D-02 Coeff:-0.623D-02-0.981D+00 RMSDP=6.54D-06 MaxDP=1.06D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.96D-06 CP: 4.67D-01 7.22D-01 4.96D-01 9.07D-01 5.98D-01 CP: 1.10D+00 1.04D+00 1.01D+00 1.15D+00 E=-0.964058256852980D+03 Delta-E= -0.000000364051 DIIS: error= 1.29D-05 at cycle 10. Coeff: 0.112D-04-0.151D-04 0.233D-04-0.475D-03-0.460D-03 0.443D-02 Coeff: 0.383D-01-0.275D+00-0.766D+00 RMSDP=2.14D-06 MaxDP=3.70D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.26D-06 CP: 4.67D-01 7.22D-01 4.96D-01 9.07D-01 5.98D-01 CP: 1.10D+00 1.04D+00 1.01D+00 1.21D+00 1.29D+00 E=-0.964058256877900D+03 Delta-E= -0.000000024920 DIIS: error= 6.50D-06 at cycle 11. Coeff: 0.113D-05 0.894D-05-0.174D-03 0.120D-03 0.134D-03 0.390D-02 Coeff: 0.163D-01 0.703D-01-0.323D+00-0.768D+00 RMSDP=1.14D-06 MaxDP=2.07D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.17D-07 CP: 4.67D-01 7.22D-01 4.96D-01 9.07D-01 5.98D-01 CP: 1.10D+00 1.04D+00 1.01D+00 1.24D+00 1.44D+00 CP: 1.32D+00 E=-0.964058256883912D+03 Delta-E= -0.000000006013 DIIS: error= 2.30D-06 at cycle 12. Coeff:-0.159D-05 0.413D-05-0.166D-04 0.953D-04 0.164D-03-0.460D-03 Coeff:-0.493D-02 0.457D-01 0.996D-01 0.763D-01-0.122D+01 RMSDP=7.36D-07 MaxDP=1.72D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.76D-07 CP: 4.67D-01 7.22D-01 4.96D-01 9.07D-01 5.98D-01 CP: 1.10D+00 1.04D+00 1.02D+00 1.25D+00 1.56D+00 CP: 1.58D+00 1.44D+00 E=-0.964058256885790D+03 Delta-E= -0.000000001878 DIIS: error= 1.33D-06 at cycle 13. Coeff:-0.743D-06-0.411D-06 0.193D-04-0.274D-04 0.969D-04-0.551D-03 Coeff:-0.135D-02-0.932D-02 0.598D-01 0.124D+00 0.223D+00-0.140D+01 RMSDP=4.43D-07 MaxDP=1.16D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 8.29D-08 CP: 4.67D-01 7.22D-01 4.96D-01 9.07D-01 5.98D-01 CP: 1.10D+00 1.04D+00 1.02D+00 1.26D+00 1.61D+00 CP: 1.75D+00 1.80D+00 1.65D+00 E=-0.964058256886015D+03 Delta-E= -0.000000000224 DIIS: error= 6.60D-07 at cycle 14. Coeff:-0.219D-06-0.114D-05 0.149D-04-0.419D-04 0.356D-04-0.221D-03 Coeff: 0.523D-03-0.169D-01 0.207D-01 0.726D-01 0.448D+00-0.835D+00 Coeff:-0.691D+00 RMSDP=2.25D-07 MaxDP=6.02D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 4.25D-08 CP: 4.67D-01 7.22D-01 4.96D-01 9.07D-01 5.98D-01 CP: 1.10D+00 1.04D+00 1.02D+00 1.26D+00 1.64D+00 CP: 1.84D+00 1.98D+00 2.05D+00 1.31D+00 E=-0.964058256885977D+03 Delta-E= 0.000000000038 DIIS: error= 3.15D-07 at cycle 15. Coeff: 0.154D-06-0.304D-06-0.195D-05-0.133D-06-0.345D-04 0.125D-03 Coeff: 0.340D-03-0.278D-03-0.961D-02-0.143D-01 0.434D-01 0.239D+00 Coeff: 0.377D-01-0.130D+01 RMSDP=1.17D-07 MaxDP=3.31D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 4.67D-01 7.22D-01 4.96D-01 9.07D-01 5.98D-01 CP: 1.10D+00 1.04D+00 1.02D+00 1.26D+00 1.65D+00 CP: 1.87D+00 2.07D+00 2.29D+00 1.66D+00 1.44D+00 E=-0.964058256885912D+03 Delta-E= 0.000000000065 DIIS: error= 1.25D-07 at cycle 16. Coeff: 0.452D-07 0.271D-07-0.969D-06 0.328D-05-0.619D-05 0.111D-04 Coeff:-0.945D-04 0.118D-02-0.151D-02-0.408D-02-0.305D-01 0.920D-01 Coeff: 0.600D-01 0.223D+00-0.134D+01 RMSDP=4.69D-08 MaxDP=1.34D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 5.79D-09 CP: 4.67D-01 7.22D-01 4.96D-01 9.07D-01 5.98D-01 CP: 1.10D+00 1.04D+00 1.02D+00 1.26D+00 1.65D+00 CP: 1.89D+00 2.11D+00 2.38D+00 1.83D+00 1.67D+00 CP: 1.47D+00 E=-0.964058256885931D+03 Delta-E= -0.000000000020 DIIS: error= 4.80D-08 at cycle 17. Coeff:-0.146D-07 0.567D-07 0.119D-06 0.138D-06 0.535D-05-0.190D-04 Coeff:-0.479D-04 0.704D-04 0.105D-02 0.140D-02-0.811D-02-0.159D-01 Coeff: 0.101D-01 0.214D+00 0.996D-01-0.130D+01 RMSDP=1.82D-08 MaxDP=5.30D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 1.99D-09 CP: 4.67D-01 7.22D-01 4.96D-01 9.07D-01 5.98D-01 CP: 1.10D+00 1.04D+00 1.02D+00 1.26D+00 1.65D+00 CP: 1.90D+00 2.12D+00 2.41D+00 1.90D+00 1.78D+00 CP: 1.80D+00 1.43D+00 E=-0.964058256885234D+03 Delta-E= 0.000000000698 DIIS: error= 1.81D-08 at cycle 18. Inversion failed. Skipping first 2 fock matrices. Coeff: 0.235D-07 0.236D-06-0.183D-06 0.300D-05-0.927D-05-0.141D-04 Coeff:-0.781D-04 0.527D-03 0.714D-03-0.955D-03-0.130D-01 0.186D-02 Coeff: 0.659D-01 0.200D+00-0.414D+00-0.841D+00 RMSDP=6.66D-09 MaxDP=1.96D-07 SCF Done: E(RB+HF-LYP) = -452.694182566 A.U. after 18 cycles Convg = 0.6656D-08 -V/T = 2.1630 S**2 = 0.0000 KE= 3.892304962882D+02 PE=-2.036054849526D+03 EE= 6.827660963525D+02 Leave Link 502 at Wed Jul 04 05:01:18 2001, MaxMem= 6291456 cpu: 5290.0 (Enter C:\G98W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2613 LenP2D= 11119. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 04 05:01:46 2001, MaxMem= 6291456 cpu: 27.0 (Enter C:\G98W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 04 05:01:46 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. No pruned grid is available for atomic number 44. Leave Link 703 at Wed Jul 04 05:15:35 2001, MaxMem= 6291456 cpu: 828.0 (Enter C:\G98W\l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000334031 0.000647583 -0.000681153 2 8 -0.000856829 -0.000021062 -0.000190783 3 1 0.000279290 -0.000697593 0.000741745 4 44 -0.001166111 0.000019466 0.000154512 5 7 0.000106275 -0.000132158 0.000001855 6 7 -0.000206968 0.000004302 0.000055022 7 7 0.000208332 -0.000060330 0.000033935 8 7 0.000089101 0.000020709 0.000004335 9 7 -0.000112735 -0.000026956 -0.000189659 10 1 0.000119998 0.000278424 -0.000041337 11 1 0.000088875 0.000023967 -0.000142936 12 1 0.000055083 0.000071656 -0.000017461 13 1 0.000030146 0.000209779 -0.000070163 14 1 0.000070004 0.000055312 0.000100381 15 1 0.000060415 -0.000187287 0.000045139 16 1 0.000109103 -0.000131986 -0.000023694 17 1 -0.000034425 -0.000094109 0.000237438 18 1 0.000041725 -0.000079206 0.000019683 19 1 0.000080828 0.000049062 -0.000114965 20 1 0.000151920 -0.000095114 -0.000045860 21 1 0.000227847 0.000026582 0.000159928 22 1 0.000118290 0.000019869 0.000065926 23 1 0.000073578 0.000040257 0.000039689 24 1 0.000132227 0.000058832 -0.000141578 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166111 RMS 0.000263331 Leave Link 716 at Wed Jul 04 05:15:36 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000987967 RMS 0.000150534 Search for a local minimum. Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 4 3 5 6 Trust test= 1.23D+00 RLast= 1.06D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00146 0.00223 0.00230 0.00230 0.00230 Eigenvalues --- 0.00231 0.00237 0.02433 0.02654 0.02715 Eigenvalues --- 0.02720 0.03015 0.03026 0.03041 0.03046 Eigenvalues --- 0.03215 0.03243 0.05727 0.06121 0.06175 Eigenvalues --- 0.07506 0.09675 0.09769 0.10435 0.10827 Eigenvalues --- 0.10839 0.10861 0.10877 0.10894 0.10978 Eigenvalues --- 0.11047 0.11319 0.14657 0.15904 0.15981 Eigenvalues --- 0.15984 0.15989 0.15991 0.15993 0.15994 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16044 0.16255 0.16403 0.39877 Eigenvalues --- 0.42901 0.43137 0.43142 0.43161 0.43173 Eigenvalues --- 0.43175 0.43187 0.43193 0.43201 0.43213 Eigenvalues --- 0.43236 0.43322 0.43333 0.43347 0.43455 Eigenvalues --- 0.492531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.29994638D-05. Quartic linear search produced a step of 0.10495. Iteration 1 RMS(Cart)= 0.00324536 RMS(Int)= 0.00000643 Iteration 2 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84779 -0.00097 0.00067 -0.00223 -0.00156 1.84623 R2 1.84788 -0.00099 0.00068 -0.00227 -0.00159 1.84629 R3 4.23353 0.00024 0.00206 0.00420 0.00626 4.23979 R4 4.17059 -0.00001 -0.00012 -0.00007 -0.00019 4.17040 R5 4.10420 0.00011 -0.00035 -0.00034 -0.00068 4.10352 R6 4.17382 -0.00013 0.00028 -0.00129 -0.00101 4.17282 R7 4.17217 -0.00006 0.00013 -0.00061 -0.00049 4.17168 R8 4.17047 -0.00004 0.00012 -0.00052 -0.00040 4.17007 R9 1.93916 0.00016 -0.00002 0.00039 0.00037 1.93954 R10 1.94009 -0.00010 0.00001 -0.00032 -0.00031 1.93979 R11 1.93906 0.00000 0.00000 -0.00003 -0.00003 1.93902 R12 1.93929 0.00017 -0.00004 0.00037 0.00034 1.93963 R13 1.93948 0.00015 0.00002 0.00034 0.00036 1.93984 R14 1.93938 0.00010 0.00001 0.00018 0.00019 1.93956 R15 1.93934 0.00008 0.00000 0.00016 0.00017 1.93951 R16 1.93995 -0.00001 0.00000 -0.00008 -0.00008 1.93987 R17 1.93960 0.00010 0.00000 0.00024 0.00024 1.93984 R18 1.94015 -0.00007 0.00002 -0.00024 -0.00022 1.93992 R19 1.93932 0.00006 -0.00001 0.00013 0.00012 1.93944 R20 1.93939 0.00016 -0.00002 0.00038 0.00036 1.93975 R21 1.93900 0.00001 -0.00001 -0.00001 -0.00002 1.93898 R22 1.94025 -0.00010 0.00003 -0.00030 -0.00027 1.93998 R23 1.93899 0.00023 -0.00004 0.00054 0.00050 1.93948 A1 1.92565 -0.00038 -0.00003 -0.00217 -0.00221 1.92343 A2 2.18105 0.00006 -0.00015 0.00009 -0.00006 2.18099 A3 2.17649 0.00032 0.00020 0.00209 0.00228 2.17876 A4 1.54650 0.00017 -0.00003 0.00248 0.00245 1.54895 A5 1.54773 0.00008 0.00022 0.00105 0.00127 1.54899 A6 1.54620 0.00006 0.00026 0.00037 0.00063 1.54683 A7 1.54578 0.00015 -0.00001 0.00179 0.00178 1.54757 A8 1.59486 -0.00007 -0.00023 -0.00048 -0.00070 1.59416 A9 1.60028 0.00002 0.00012 0.00030 0.00042 1.60069 A10 1.54145 -0.00006 -0.00022 -0.00062 -0.00084 1.54061 A11 1.59352 -0.00014 -0.00013 -0.00184 -0.00197 1.59155 A12 1.59562 -0.00016 -0.00001 -0.00237 -0.00238 1.59325 A13 1.59615 -0.00009 -0.00008 -0.00100 -0.00108 1.59507 A14 1.53976 -0.00006 -0.00003 -0.00066 -0.00069 1.53907 A15 1.59934 0.00012 0.00015 0.00125 0.00141 1.60075 A16 1.96525 0.00033 0.00051 0.00269 0.00320 1.96845 A17 1.90745 -0.00027 -0.00095 -0.00254 -0.00349 1.90397 A18 1.97944 0.00003 0.00022 0.00024 0.00046 1.97989 A19 1.86776 -0.00002 0.00017 0.00019 0.00037 1.86813 A20 1.86388 -0.00018 -0.00042 -0.00109 -0.00151 1.86237 A21 1.87463 0.00011 0.00049 0.00047 0.00096 1.87559 A22 1.94918 0.00001 0.00011 -0.00032 -0.00021 1.94897 A23 1.94979 0.00004 0.00002 0.00000 0.00002 1.94981 A24 1.95611 0.00010 0.00000 0.00092 0.00091 1.95703 A25 1.87329 -0.00004 0.00006 -0.00060 -0.00054 1.87275 A26 1.86478 -0.00006 -0.00014 0.00003 -0.00011 1.86467 A27 1.86547 -0.00007 -0.00005 -0.00007 -0.00013 1.86534 A28 1.98359 0.00000 0.00017 0.00015 0.00032 1.98391 A29 1.90684 -0.00034 -0.00083 -0.00309 -0.00393 1.90292 A30 1.96228 0.00019 0.00066 0.00169 0.00235 1.96462 A31 1.87208 0.00017 0.00038 0.00095 0.00133 1.87341 A32 1.86604 -0.00008 -0.00043 -0.00034 -0.00078 1.86526 A33 1.86737 0.00008 0.00005 0.00072 0.00078 1.86815 A34 1.90349 -0.00028 -0.00077 -0.00273 -0.00351 1.89998 A35 1.98317 0.00011 0.00024 0.00108 0.00132 1.98449 A36 1.96529 0.00007 0.00053 0.00079 0.00132 1.96661 A37 1.87225 0.00008 0.00050 0.00068 0.00118 1.87343 A38 1.86862 0.00010 0.00007 0.00035 0.00043 1.86905 A39 1.86544 -0.00008 -0.00056 -0.00015 -0.00071 1.86473 A40 1.97797 0.00014 0.00037 0.00109 0.00146 1.97943 A41 1.90604 -0.00015 -0.00083 -0.00147 -0.00230 1.90374 A42 1.96880 0.00009 0.00039 0.00069 0.00108 1.96988 A43 1.87407 0.00001 0.00048 0.00050 0.00098 1.87505 A44 1.86311 -0.00013 -0.00055 -0.00109 -0.00164 1.86146 A45 1.86839 0.00003 0.00015 0.00028 0.00043 1.86882 A46 3.14194 0.00006 -0.00008 0.00073 0.00065 3.14259 A47 3.14116 -0.00005 0.00007 -0.00047 -0.00041 3.14076 A48 3.14029 0.00005 0.00010 0.00051 0.00061 3.14090 D1 -2.32756 0.00002 0.00125 -0.00460 -0.00334 -2.33091 D2 2.35477 0.00000 0.00114 -0.00481 -0.00368 2.35109 D3 0.81446 0.00007 0.00119 -0.00412 -0.00294 0.81152 D4 -0.78552 -0.00005 0.00104 -0.00532 -0.00429 -0.78980 D5 0.81201 -0.00002 -0.00114 -0.00089 -0.00203 0.80998 D6 -0.78884 -0.00003 -0.00125 -0.00111 -0.00236 -0.79120 D7 -2.32915 0.00003 -0.00121 -0.00042 -0.00163 -2.33078 D8 2.35406 -0.00008 -0.00135 -0.00162 -0.00297 2.35108 D9 2.61741 -0.00005 0.00103 -0.00072 0.00031 2.61772 D10 0.51912 0.00001 0.00078 0.00096 0.00174 0.52087 D11 -1.57410 -0.00001 0.00084 0.00034 0.00118 -1.57292 D12 -0.52615 0.00000 -0.00153 0.00433 0.00280 -0.52335 D13 -2.62444 0.00005 -0.00178 0.00601 0.00423 -2.62021 D14 1.56552 0.00003 -0.00171 0.00538 0.00367 1.56919 D15 2.32937 0.00003 0.00053 0.00179 0.00231 2.33168 D16 0.25622 0.00003 0.00062 0.00155 0.00217 0.25839 D17 -1.83468 0.00006 0.00052 0.00257 0.00309 -1.83158 D18 -0.81257 -0.00003 0.00061 0.00105 0.00166 -0.81091 D19 -2.88573 -0.00003 0.00070 0.00082 0.00152 -2.88420 D20 1.30657 0.00000 0.00060 0.00184 0.00245 1.30901 D21 -2.40682 0.00011 0.00074 0.00290 0.00364 -2.40318 D22 1.80321 0.00011 0.00084 0.00267 0.00350 1.80671 D23 -0.28768 0.00014 0.00074 0.00369 0.00443 -0.28326 D24 0.78289 -0.00012 0.00053 0.00005 0.00058 0.78347 D25 -1.29027 -0.00012 0.00063 -0.00019 0.00044 -1.28982 D26 2.90203 -0.00009 0.00052 0.00084 0.00137 2.90339 D27 2.63042 0.00006 0.00157 0.00438 0.00595 2.63637 D28 0.55585 0.00001 0.00129 0.00390 0.00519 0.56103 D29 -1.58601 0.00005 0.00152 0.00362 0.00514 -1.58087 D30 0.56264 0.00003 0.00167 0.00371 0.00537 0.56802 D31 -1.51193 -0.00002 0.00138 0.00323 0.00461 -1.50732 D32 2.62940 0.00001 0.00162 0.00295 0.00457 2.63397 D33 -1.51575 0.00001 0.00150 0.00412 0.00561 -1.51014 D34 2.69286 -0.00004 0.00121 0.00364 0.00485 2.69771 D35 0.55100 -0.00001 0.00145 0.00336 0.00481 0.55581 D36 -1.33821 0.00000 -0.00036 0.00500 0.00463 -1.33358 D37 2.84666 0.00001 -0.00053 0.00599 0.00546 2.85213 D38 0.75358 0.00000 -0.00047 0.00545 0.00498 0.75855 D39 0.26263 0.00001 -0.00026 0.00525 0.00499 0.26762 D40 -1.83568 0.00003 -0.00042 0.00624 0.00582 -1.82986 D41 2.35442 0.00002 -0.00036 0.00570 0.00533 2.35975 D42 1.80294 -0.00006 -0.00029 0.00449 0.00420 1.80714 D43 -0.29537 -0.00004 -0.00045 0.00548 0.00503 -0.29034 D44 -2.38846 -0.00005 -0.00040 0.00494 0.00454 -2.38392 D45 -2.88026 0.00006 -0.00014 0.00566 0.00552 -2.87474 D46 1.30462 0.00008 -0.00030 0.00665 0.00635 1.31097 D47 -0.78847 0.00007 -0.00025 0.00611 0.00586 -0.78261 D48 1.80902 0.00001 -0.00080 -0.00467 -0.00547 1.80355 D49 -0.28091 0.00004 -0.00081 -0.00380 -0.00461 -0.28553 D50 -2.35131 0.00005 -0.00074 -0.00371 -0.00445 -2.35577 D51 0.26322 -0.00016 -0.00078 -0.00717 -0.00795 0.25527 D52 -1.82671 -0.00013 -0.00079 -0.00630 -0.00710 -1.83381 D53 2.38607 -0.00012 -0.00072 -0.00622 -0.00694 2.37914 D54 -1.33233 -0.00008 -0.00055 -0.00665 -0.00720 -1.33952 D55 2.86092 -0.00005 -0.00056 -0.00578 -0.00634 2.85458 D56 0.79052 -0.00004 -0.00049 -0.00569 -0.00618 0.78434 D57 -2.92726 0.00008 -0.00054 -0.00432 -0.00487 -2.93213 D58 1.26599 0.00011 -0.00055 -0.00345 -0.00401 1.26198 D59 -0.80441 0.00012 -0.00049 -0.00336 -0.00385 -0.80826 D60 -2.71874 0.00005 -0.00167 -0.00527 -0.00694 -2.72567 D61 1.48916 -0.00002 -0.00200 -0.00639 -0.00840 1.48077 D62 -0.58183 -0.00002 -0.00188 -0.00632 -0.00819 -0.59002 D63 1.48680 0.00003 -0.00171 -0.00501 -0.00672 1.48007 D64 -0.58849 -0.00004 -0.00204 -0.00614 -0.00818 -0.59667 D65 -2.65949 -0.00004 -0.00191 -0.00606 -0.00798 -2.66746 D66 -0.57819 0.00000 -0.00168 -0.00539 -0.00707 -0.58527 D67 -2.65348 -0.00006 -0.00202 -0.00652 -0.00853 -2.66201 D68 1.55871 -0.00006 -0.00189 -0.00644 -0.00833 1.55038 D69 0.31099 -0.00002 0.00102 0.00189 0.00292 0.31390 D70 -1.77653 0.00000 0.00078 0.00224 0.00302 -1.77351 D71 2.38260 -0.00004 0.00093 0.00101 0.00194 2.38454 D72 -2.83026 0.00004 0.00094 0.00262 0.00356 -2.82669 D73 1.36541 0.00006 0.00069 0.00297 0.00367 1.36908 D74 -0.75864 0.00002 0.00085 0.00174 0.00259 -0.75605 D75 -1.23749 -0.00010 0.00081 0.00084 0.00165 -1.23583 D76 2.95818 -0.00008 0.00056 0.00119 0.00175 2.95994 D77 0.83413 -0.00012 0.00072 -0.00004 0.00068 0.83480 D78 1.85605 0.00013 0.00102 0.00367 0.00468 1.86073 D79 -0.23147 0.00014 0.00077 0.00401 0.00479 -0.22668 D80 -2.35552 0.00010 0.00092 0.00278 0.00371 -2.35181 D81 1.77597 -0.00006 -0.00094 -0.00177 -0.00271 1.77326 D82 -0.31228 -0.00006 -0.00121 -0.00209 -0.00330 -0.31557 D83 -2.38751 -0.00005 -0.00109 -0.00187 -0.00296 -2.39047 D84 -2.96000 0.00011 -0.00096 0.00067 -0.00029 -2.96029 D85 1.23494 0.00011 -0.00123 0.00036 -0.00087 1.23406 D86 -0.84030 0.00011 -0.00111 0.00057 -0.00054 -0.84084 D87 -1.36587 0.00004 -0.00119 0.00021 -0.00098 -1.36685 D88 2.82907 0.00004 -0.00146 -0.00010 -0.00157 2.82751 D89 0.75384 0.00004 -0.00134 0.00011 -0.00123 0.75260 D90 0.23050 -0.00012 -0.00120 -0.00216 -0.00336 0.22714 D91 -1.85775 -0.00012 -0.00147 -0.00247 -0.00394 -1.86169 D92 2.35020 -0.00012 -0.00135 -0.00226 -0.00361 2.34659 Item Value Threshold Converged? Maximum Force 0.000988 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.012405 0.001800 NO RMS Displacement 0.003246 0.001200 NO Predicted change in Energy=-1.222536D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 04 05:15:40 2001, MaxMem= 6291456 cpu: 4.0 (Enter C:\G98W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.743712 -0.603661 0.626613 2 8 0 -2.204194 -0.037489 0.041062 3 1 0 -2.782263 0.510546 -0.524669 4 44 0 0.038694 0.001498 0.000242 5 7 0 -0.047497 2.206603 0.020372 6 7 0 2.209508 0.035962 -0.041463 7 7 0 -0.048750 -0.047844 -2.205635 8 7 0 0.023783 -2.205919 -0.019896 9 7 0 0.026773 0.047548 2.206433 10 1 0 0.601459 2.623575 0.697426 11 1 0 2.566914 0.273866 -0.973759 12 1 0 0.135296 0.860907 -2.645728 13 1 0 -0.907764 -2.528897 -0.305797 14 1 0 0.230249 -0.862565 2.634341 15 1 0 -0.993030 2.503176 0.288131 16 1 0 2.608826 -0.874136 0.215468 17 1 0 -0.987416 -0.344281 -2.496842 18 1 0 0.227053 -2.628214 0.893151 19 1 0 -0.902536 0.339075 2.530926 20 1 0 0.697458 -2.600176 -0.686505 21 1 0 0.704261 0.713361 2.595094 22 1 0 2.597834 0.726607 0.610959 23 1 0 0.162386 2.631603 -0.889673 24 1 0 0.616943 -0.715644 -2.611398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.976985 0.000000 3 H 1.602621 0.977015 0.000000 4 Ru 2.915535 2.243599 2.914182 0.000000 5 N 3.941407 3.112511 3.263836 2.206881 0.000000 6 N 5.038832 4.415085 5.037508 2.171488 3.132024 7 N 3.948846 3.113470 3.257229 2.208161 3.168224 8 N 3.262550 3.109612 3.938004 2.207560 4.413282 9 N 3.255072 3.110190 3.945120 2.206705 3.073419 10 H 4.648681 3.922214 4.172287 2.770931 1.026358 11 H 5.615513 4.887768 5.373210 2.723005 3.399839 12 H 4.598028 3.674122 3.624057 2.783715 2.992056 13 H 2.818977 2.829869 3.577690 2.718886 4.824045 14 H 3.597561 3.651351 4.576025 2.778809 4.041011 15 H 3.582163 2.825410 2.798673 2.721347 1.026491 16 H 5.375115 4.888308 5.615067 2.723717 4.072476 17 H 3.592746 2.831188 2.800298 2.721744 3.704973 18 H 3.604900 3.653611 4.573621 2.783550 4.920627 19 H 2.811599 2.834702 3.591579 2.721072 3.243707 20 H 4.189511 3.939074 4.670250 2.770252 4.915258 21 H 4.183059 3.942837 4.682937 2.771820 3.069870 22 H 5.504723 4.895723 5.502888 2.729094 3.088196 23 H 4.605590 3.686600 3.647336 2.779334 1.026088 24 H 4.668111 3.931190 4.172838 2.769355 3.988385 6 7 8 9 10 6 N 0.000000 7 N 3.128960 0.000000 8 N 3.131117 3.072459 0.000000 9 N 3.133290 4.413746 3.167754 0.000000 10 H 3.134887 3.998376 4.916531 3.040277 0.000000 11 H 1.026408 2.909074 3.677867 4.076415 3.489556 12 H 3.430028 1.026344 4.038917 4.921057 3.808016 13 H 4.045461 3.240820 1.026564 3.717893 5.461884 14 H 3.447425 4.915992 2.981979 1.026067 4.005323 15 H 4.056110 3.690290 4.827460 3.278718 1.650580 16 H 1.026521 3.688794 2.917446 3.388280 4.061500 17 H 4.048925 1.026533 3.259368 4.827309 4.640694 18 H 3.449849 4.041887 1.026306 2.987394 5.268754 19 H 4.048935 4.828423 3.720450 1.026595 3.292820 20 H 3.106702 3.062512 1.026472 3.978612 5.404818 21 H 3.110638 4.918684 3.977866 1.026331 2.694555 22 H 1.026373 3.941749 3.952648 3.101131 2.755263 23 H 3.412846 2.992619 4.917046 4.035047 1.646734 24 H 3.115404 1.026522 3.047728 4.913478 4.700951 11 12 13 14 15 11 H 0.000000 12 H 3.008798 0.000000 13 H 4.513872 4.249002 0.000000 14 H 4.446331 5.555043 3.565971 0.000000 15 H 4.385817 3.546506 5.067720 4.281276 0.000000 16 H 1.653458 4.161149 3.921270 3.392449 4.938105 17 H 3.916011 1.653822 3.095088 5.299091 3.982979 18 H 4.169216 4.970517 1.653829 2.479772 5.309031 19 H 4.931952 5.305389 4.033892 1.654640 3.117956 20 H 3.440567 4.016675 1.651289 3.776982 5.463687 21 H 4.049610 5.273680 4.639616 1.646139 3.377323 22 H 1.648412 4.085112 4.871136 3.496427 4.019293 23 H 3.368641 2.493958 5.302536 4.963112 1.654903 24 H 2.731918 1.648840 3.305815 5.262024 4.621697 16 17 18 19 20 16 H 0.000000 17 H 4.535452 0.000000 18 H 3.034614 4.264192 0.000000 19 H 4.377544 5.074705 3.572545 0.000000 20 H 2.728754 3.347414 1.648447 4.642309 0.000000 21 H 3.436587 5.468838 3.780273 1.651062 4.663525 22 H 1.648913 4.864077 4.117652 4.011115 4.045038 23 H 4.415496 3.572243 5.554125 4.253262 5.262992 24 H 3.461775 1.650758 4.011458 5.464864 2.695025 21 22 23 24 21 H 0.000000 22 H 2.742733 0.000000 23 H 4.014583 3.436904 0.000000 24 H 5.399744 4.048160 3.791440 0.000000 Stoichiometry H17N5ORu(2+) Framework group C1[X(H17N5ORu)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.098182 2.785627 -0.716226 2 8 0 -0.068350 2.202346 0.066968 3 1 0 -0.073149 2.735881 0.885427 4 44 0 0.000058 -0.039172 -0.001242 5 7 0 -1.575313 -0.086002 1.543535 6 7 0 0.070131 -2.208502 -0.068012 7 7 0 1.591390 0.011017 1.528828 8 7 0 1.574043 0.108698 -1.542029 9 7 0 -1.592143 0.010011 -1.528338 10 1 0 -2.329140 -0.746559 1.322578 11 1 0 0.571606 -2.596499 0.739140 12 1 0 1.265644 -0.235553 2.470356 13 1 0 1.976519 1.052709 -1.515752 14 1 0 -1.245226 -0.130308 -2.483729 15 1 0 -2.002471 0.844595 1.615719 16 1 0 0.543742 -2.547377 -0.913354 17 1 0 1.978644 0.960434 1.577959 18 1 0 1.233278 -0.052074 -2.496668 19 1 0 -2.055347 0.925750 -1.500733 20 1 0 2.344009 -0.551924 -1.385900 21 1 0 -2.317165 -0.699293 -1.371535 22 1 0 -0.867516 -2.625929 -0.064181 23 1 0 -1.226219 -0.337669 2.475014 24 1 0 2.370095 -0.620376 1.308128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3913818 1.3871002 1.3514380 Isotopes: H-1,O-16,H-1,Ru-102,N-14,N-14,N-14,N-14,N-14,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Leave Link 202 at Wed Jul 04 05:15:42 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions 264 primitive gaussians 37 alpha electrons 37 beta electrons nuclear repulsion energy 511.3071822130 Hartrees. Leave Link 301 at Wed Jul 04 05:15:44 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l302.exe) One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2612 LenP2D= 11118. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-04 NBFU= 110 Leave Link 302 at Wed Jul 04 05:16:03 2001, MaxMem= 6291456 cpu: 18.0 (Enter C:\G98W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 04 05:16:05 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Wed Jul 04 05:16:07 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l502.exe) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000 ScaDFX= 0.8000 0.7200 1.0000 0.8100 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Virtual orbitals will be shifted by 0.100 hartree. Integral symmetry usage will be decided dynamically. IEnd= 52099 IEndB= 52099 NGot= 6291456 MDV= 6262214 LenX= 6262214 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. No pruned grid is available for atomic number 44. E=-0.952520166630913D+03 DIIS: error= 1.13D-01 at cycle 1. T= 784. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=6.8D-11 RMSDP=4.68D-02 MaxDP=9.76D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 3.38D-02 CP: 4.34D-01 E=-0.959690620683899D+03 Delta-E= -7.170454052986 DIIS: error= 2.03D-01 at cycle 2. T= 784. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=1.2D-12 RMSDP=2.98D-02 MaxDP=7.44D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.55D-02 CP: 5.66D-01 6.02D-01 E=-0.958952821808156D+03 Delta-E= 0.737798875743 DIIS: error= 2.29D-01 at cycle 3. Coeff:-0.532D+00-0.468D+00 T= 784. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.54D-02 MaxDP=3.79D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 8.64D-03 CP: 5.02D-01 7.38D-01 5.56D-01 E=-0.963899264561070D+03 Delta-E= -4.946442752915 DIIS: error= 4.32D-02 at cycle 4. Coeff:-0.129D+00-0.365D-02-0.867D+00 T= 784. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=3.50D-03 MaxDP=6.62D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.62D-03 CP: 4.91D-01 7.76D-01 5.02D-01 8.62D-01 E=-0.963980594309054D+03 Delta-E= -0.081329747984 DIIS: error= 2.20D-02 at cycle 5. Coeff:-0.449D-01 0.350D-01-0.468D+00-0.522D+00 T= 757. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.22D-03 MaxDP=3.47D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 7.26D-04 CP: 4.88D-01 7.79D-01 4.96D-01 8.85D-01 6.41D-01 E=-0.964000920686253D+03 Delta-E= -0.020326377198 DIIS: error= 2.12D-03 at cycle 6. Coeff:-0.488D-02 0.479D-02-0.361D-01 0.556D-01-0.102D+01 T= 480. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.54D-04 MaxDP=4.39D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 1.93D-04 CP: 4.88D-01 7.78D-01 4.95D-01 8.92D-01 5.91D-01 CP: 1.11D+00 E=-0.964001347342944D+03 Delta-E= -0.000426656691 DIIS: error= 7.32D-04 at cycle 7. Coeff:-0.310D-03 0.125D-03 0.679D-02 0.362D-01-0.319D+00-0.724D+00 RMSDP=6.61D-05 MaxDP=1.33D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.24D-05 CP: 4.88D-01 7.79D-01 4.95D-01 8.92D-01 5.88D-01 CP: 1.14D+00 1.16D+00 E=-0.964001368102091D+03 Delta-E= -0.000020759147 DIIS: error= 4.17D-04 at cycle 8. Coeff: 0.234D-03-0.637D-03 0.741D-02 0.403D-02-0.167D-01-0.357D+00 Coeff:-0.637D+00 RMSDP=3.34D-05 MaxDP=7.70D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.76D-05 CP: 4.88D-01 7.79D-01 4.95D-01 8.91D-01 5.91D-01 CP: 1.14D+00 1.20D+00 1.19D+00 E=-0.964001377110609D+03 Delta-E= -0.000009008518 DIIS: error= 1.02D-04 at cycle 9. Coeff: 0.893D-04 0.401D-04-0.770D-03-0.501D-02 0.222D-01 0.872D-01 Coeff: 0.207D+00-0.131D+01 RMSDP=2.56D-05 MaxDP=7.55D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.14D-05 CP: 4.88D-01 7.79D-01 4.95D-01 8.91D-01 5.93D-01 CP: 1.15D+00 1.25D+00 1.44D+00 1.55D+00 E=-0.964001379808845D+03 Delta-E= -0.000002698236 DIIS: error= 6.05D-05 at cycle 10. Coeff:-0.731D-04 0.185D-03-0.246D-02-0.156D-02 0.862D-02 0.113D+00 Coeff: 0.199D+00-0.147D+00-0.117D+01 RMSDP=1.78D-05 MaxDP=5.38D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.85D-06 CP: 4.88D-01 7.79D-01 4.95D-01 8.91D-01 5.94D-01 CP: 1.15D+00 1.28D+00 1.62D+00 1.97D+00 1.59D+00 E=-0.964001380766658D+03 Delta-E= -0.000000957814 DIIS: error= 3.11D-05 at cycle 11. Coeff:-0.423D-04 0.854D-04-0.975D-03 0.140D-02-0.559D-03 0.456D-01 Coeff: 0.555D-01 0.340D+00-0.665D+00-0.776D+00 RMSDP=1.01D-05 MaxDP=3.02D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 1.92D-06 CP: 4.88D-01 7.79D-01 4.95D-01 8.91D-01 5.94D-01 CP: 1.16D+00 1.30D+00 1.72D+00 2.19D+00 1.97D+00 CP: 1.31D+00 E=-0.964001381070079D+03 Delta-E= -0.000000303421 DIIS: error= 1.46D-05 at cycle 12. Coeff:-0.892D-05 0.389D-06 0.131D-03 0.522D-03-0.640D-03-0.776D-02 Coeff:-0.250D-01 0.118D+00 0.125D+00 0.514D-01-0.126D+01 RMSDP=5.37D-06 MaxDP=1.62D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 7.69D-07 CP: 4.88D-01 7.79D-01 4.95D-01 8.91D-01 5.94D-01 CP: 1.16D+00 1.30D+00 1.77D+00 2.30D+00 2.20D+00 CP: 1.55D+00 1.37D+00 E=-0.964001381135095D+03 Delta-E= -0.000000065016 DIIS: error= 5.71D-06 at cycle 13. Coeff: 0.159D-05-0.470D-05 0.546D-04-0.201D-03 0.355D-03-0.188D-02 Coeff: 0.594D-04-0.226D-01 0.753D-01 0.707D-01 0.186D+00-0.131D+01 RMSDP=2.20D-06 MaxDP=6.51D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.34D-07 CP: 4.88D-01 7.79D-01 4.95D-01 8.91D-01 5.94D-01 CP: 1.16D+00 1.31D+00 1.79D+00 2.35D+00 2.28D+00 CP: 1.68D+00 1.58D+00 1.39D+00 E=-0.964001381144857D+03 Delta-E= -0.000000009762 DIIS: error= 2.16D-06 at cycle 14. Coeff: 0.139D-05-0.167D-05-0.815D-05-0.608D-04-0.487D-06 0.710D-03 Coeff: 0.268D-02-0.113D-01 0.504D-04 0.249D-02 0.162D+00 0.137D+00 Coeff:-0.129D+01 RMSDP=8.38D-07 MaxDP=2.48D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 7.96D-08 CP: 4.88D-01 7.79D-01 4.95D-01 8.91D-01 5.94D-01 CP: 1.16D+00 1.31D+00 1.79D+00 2.37D+00 2.32D+00 CP: 1.73D+00 1.68D+00 1.61D+00 1.41D+00 E=-0.964001381145933D+03 Delta-E= -0.000000001076 DIIS: error= 8.23D-07 at cycle 15. Coeff: 0.623D-06-0.363D-06-0.101D-04-0.579D-05-0.532D-04 0.514D-03 Coeff: 0.116D-02-0.262D-02-0.675D-02-0.486D-02 0.579D-01 0.223D+00 Coeff:-0.477D+00-0.791D+00 RMSDP=3.04D-07 MaxDP=9.16D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 3.17D-08 CP: 4.88D-01 7.79D-01 4.95D-01 8.91D-01 5.94D-01 CP: 1.16D+00 1.31D+00 1.80D+00 2.38D+00 2.33D+00 CP: 1.75D+00 1.71D+00 1.70D+00 1.64D+00 1.40D+00 E=-0.964001381146002D+03 Delta-E= -0.000000000069 DIIS: error= 3.35D-07 at cycle 16. Coeff:-0.139D-07 0.327D-06-0.293D-05 0.168D-04-0.308D-04 0.355D-04 Coeff:-0.284D-03 0.222D-02-0.341D-02-0.263D-02-0.190D-01 0.854D-01 Coeff: 0.184D+00-0.353D+00-0.894D+00 RMSDP=1.14D-07 MaxDP=3.65D-06 Cycle 17 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 4.88D-01 7.79D-01 4.95D-01 8.91D-01 5.94D-01 CP: 1.16D+00 1.31D+00 1.80D+00 2.38D+00 2.33D+00 CP: 1.75D+00 1.72D+00 1.73D+00 1.77D+00 1.67D+00 CP: 1.21D+00 E=-0.964001381145933D+03 Delta-E= 0.000000000069 DIIS: error= 1.40D-07 at cycle 17. Coeff:-0.880D-07 0.472D-07 0.148D-05-0.301D-05 0.184D-04-0.677D-04 Coeff:-0.904D-04-0.164D-03 0.123D-02 0.135D-02-0.308D-02-0.345D-01 Coeff: 0.358D-01 0.174D+00 0.395D+00-0.157D+01 RMSDP=4.40D-08 MaxDP=1.55D-06 Cycle 18 Pass 1 IDiag 1: RMSU= 4.30D-09 CP: 4.88D-01 7.79D-01 4.95D-01 8.91D-01 5.94D-01 CP: 1.16D+00 1.31D+00 1.80D+00 2.38D+00 2.33D+00 CP: 1.76D+00 1.73D+00 1.74D+00 1.82D+00 1.84D+00 CP: 1.46D+00 1.65D+00 E=-0.964001381145912D+03 Delta-E= 0.000000000021 DIIS: error= 5.76D-08 at cycle 18. Inversion failed. Skipping first 2 fock matrices. Coeff:-0.282D-07 0.702D-07-0.540D-06-0.150D-05 0.109D-04 0.367D-04 Coeff:-0.663D-04-0.236D-05-0.297D-03 0.159D-02-0.584D-03-0.230D-01 Coeff: 0.287D-01 0.106D-01 0.768D+00-0.179D+01 RMSDP=1.77D-08 MaxDP=6.60D-07 Cycle 19 Pass 1 IDiag 1: RMSU= 1.14D-09 CP: 4.88D-01 7.79D-01 4.95D-01 8.91D-01 5.94D-01 CP: 1.16D+00 1.31D+00 1.80D+00 2.38D+00 2.33D+00 CP: 1.76D+00 1.73D+00 1.75D+00 1.85D+00 1.92D+00 CP: 1.60D+00 2.04D+00 1.90D+00 E=-0.964001381145817D+03 Delta-E= 0.000000000094 DIIS: error= 2.19D-08 at cycle 19. Coeff:-0.151D-07-0.946D-07 0.374D-07-0.201D-05 0.802D-05 0.179D-04 Coeff: 0.178D-05-0.795D-04-0.234D-03 0.669D-03 0.164D-02-0.969D-02 Coeff: 0.321D-03-0.140D-01 0.385D+00-0.338D+00-0.102D+01 RMSDP=6.80D-09 MaxDP=2.49D-07 SCF Done: E(RB+HF-LYP) = -452.694198933 A.U. after 19 cycles Convg = 0.6803D-08 -V/T = 2.1630 S**2 = 0.0000 KE= 3.892318762073D+02 PE=-2.035941550689D+03 EE= 6.827082933356D+02 Leave Link 502 at Wed Jul 04 06:49:14 2001, MaxMem= 6291456 cpu: 5586.0 (Enter C:\G98W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2612 LenP2D= 11118. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 04 06:49:42 2001, MaxMem= 6291456 cpu: 27.0 (Enter C:\G98W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 04 06:49:42 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. No pruned grid is available for atomic number 44. Leave Link 703 at Wed Jul 04 07:03:34 2001, MaxMem= 6291456 cpu: 831.0 (Enter C:\G98W\l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000073826 0.000081177 -0.000040503 2 8 0.000046505 -0.000031176 -0.000187672 3 1 -0.000010449 -0.000072136 0.000120702 4 44 -0.000354115 -0.000007491 0.000190411 5 7 0.000129918 -0.000098489 0.000053627 6 7 -0.000049680 -0.000024690 -0.000006521 7 7 0.000132970 -0.000064779 0.000019878 8 7 0.000092099 0.000021337 -0.000053420 9 7 0.000053575 0.000076695 -0.000096341 10 1 0.000011499 0.000059580 -0.000011425 11 1 0.000024072 0.000042177 -0.000026572 12 1 -0.000104968 0.000018084 0.000021367 13 1 0.000021222 -0.000020447 -0.000004328 14 1 -0.000096680 -0.000045530 0.000032873 15 1 -0.000007069 0.000039634 0.000010021 16 1 0.000019212 -0.000021977 -0.000014961 17 1 0.000015731 -0.000010364 0.000006236 18 1 -0.000097952 -0.000016950 0.000001702 19 1 0.000022259 0.000004135 0.000058120 20 1 0.000020691 0.000030220 -0.000013814 21 1 0.000039322 0.000029723 -0.000024315 22 1 0.000061544 -0.000020941 0.000036087 23 1 -0.000067439 -0.000003076 -0.000037885 24 1 0.000023908 0.000035283 -0.000033267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354115 RMS 0.000073251 Leave Link 716 at Wed Jul 04 07:03:35 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121447 RMS 0.000034253 Search for a local minimum. Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 4 3 5 6 7 Trust test= 1.34D+00 RLast= 4.58D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00135 0.00194 0.00230 0.00230 0.00230 Eigenvalues --- 0.00231 0.00237 0.02430 0.02650 0.02705 Eigenvalues --- 0.02714 0.02998 0.03032 0.03050 0.03062 Eigenvalues --- 0.03210 0.03242 0.05264 0.05996 0.06173 Eigenvalues --- 0.08467 0.09700 0.09795 0.10448 0.10659 Eigenvalues --- 0.10830 0.10842 0.10879 0.10926 0.10966 Eigenvalues --- 0.11084 0.11607 0.14594 0.15835 0.15983 Eigenvalues --- 0.15986 0.15990 0.15992 0.15994 0.15995 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16051 0.16102 0.16307 0.16873 0.39878 Eigenvalues --- 0.42942 0.43137 0.43146 0.43161 0.43174 Eigenvalues --- 0.43181 0.43188 0.43193 0.43203 0.43221 Eigenvalues --- 0.43253 0.43328 0.43337 0.43348 0.43467 Eigenvalues --- 0.488621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.96067686D-06. Quartic linear search produced a step of 0.26213. Iteration 1 RMS(Cart)= 0.00278581 RMS(Int)= 0.00000735 Iteration 2 RMS(Cart)= 0.00000741 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84623 -0.00011 -0.00041 0.00036 -0.00005 1.84618 R2 1.84629 -0.00011 -0.00042 0.00039 -0.00003 1.84626 R3 4.23979 -0.00011 0.00164 -0.00060 0.00104 4.24083 R4 4.17040 0.00000 -0.00005 -0.00009 -0.00014 4.17026 R5 4.10352 0.00005 -0.00018 0.00043 0.00025 4.10376 R6 4.17282 -0.00002 -0.00026 0.00007 -0.00019 4.17263 R7 4.17168 -0.00001 -0.00013 -0.00003 -0.00016 4.17152 R8 4.17007 -0.00003 -0.00011 -0.00022 -0.00033 4.16974 R9 1.93954 0.00002 0.00010 0.00002 0.00011 1.93965 R10 1.93979 0.00002 -0.00008 0.00009 0.00001 1.93980 R11 1.93902 0.00002 -0.00001 0.00006 0.00005 1.93908 R12 1.93963 0.00004 0.00009 0.00007 0.00016 1.93979 R13 1.93984 0.00002 0.00010 0.00003 0.00013 1.93997 R14 1.93956 0.00003 0.00005 0.00007 0.00012 1.93968 R15 1.93951 -0.00001 0.00004 -0.00006 -0.00001 1.93950 R16 1.93987 -0.00001 -0.00002 -0.00002 -0.00004 1.93982 R17 1.93984 0.00001 0.00006 -0.00001 0.00005 1.93990 R18 1.93992 -0.00001 -0.00006 0.00000 -0.00006 1.93986 R19 1.93944 -0.00001 0.00003 -0.00005 -0.00002 1.93942 R20 1.93975 0.00001 0.00009 -0.00002 0.00007 1.93982 R21 1.93898 0.00003 0.00000 0.00010 0.00009 1.93907 R22 1.93998 0.00000 -0.00007 0.00004 -0.00004 1.93995 R23 1.93948 0.00004 0.00013 0.00004 0.00017 1.93965 A1 1.92343 -0.00005 -0.00058 -0.00005 -0.00063 1.92280 A2 2.18099 -0.00008 -0.00002 -0.00070 -0.00072 2.18027 A3 2.17876 0.00012 0.00060 0.00074 0.00133 2.18009 A4 1.54895 0.00005 0.00064 0.00059 0.00123 1.55018 A5 1.54899 0.00000 0.00033 -0.00006 0.00027 1.54926 A6 1.54683 0.00000 0.00016 -0.00006 0.00011 1.54694 A7 1.54757 0.00005 0.00047 0.00045 0.00092 1.54849 A8 1.59416 -0.00001 -0.00018 -0.00002 -0.00020 1.59396 A9 1.60069 0.00000 0.00011 -0.00005 0.00006 1.60075 A10 1.54061 -0.00003 -0.00022 -0.00030 -0.00052 1.54009 A11 1.59155 -0.00003 -0.00052 -0.00029 -0.00080 1.59075 A12 1.59325 -0.00004 -0.00062 -0.00052 -0.00114 1.59211 A13 1.59507 -0.00001 -0.00028 -0.00010 -0.00038 1.59469 A14 1.53907 -0.00004 -0.00018 -0.00035 -0.00054 1.53853 A15 1.60075 0.00007 0.00037 0.00074 0.00111 1.60186 A16 1.96845 0.00008 0.00084 0.00077 0.00161 1.97007 A17 1.90397 0.00003 -0.00091 -0.00005 -0.00096 1.90301 A18 1.97989 -0.00004 0.00012 -0.00030 -0.00019 1.97971 A19 1.86813 -0.00005 0.00010 -0.00013 -0.00003 1.86810 A20 1.86237 -0.00001 -0.00040 0.00017 -0.00023 1.86214 A21 1.87559 -0.00002 0.00025 -0.00051 -0.00026 1.87533 A22 1.94897 0.00000 -0.00006 0.00006 0.00000 1.94897 A23 1.94981 0.00000 0.00000 -0.00004 -0.00004 1.94977 A24 1.95703 0.00007 0.00024 0.00047 0.00071 1.95774 A25 1.87275 0.00000 -0.00014 -0.00003 -0.00017 1.87257 A26 1.86467 -0.00003 -0.00003 -0.00020 -0.00023 1.86444 A27 1.86534 -0.00004 -0.00003 -0.00029 -0.00033 1.86502 A28 1.98391 -0.00003 0.00008 -0.00020 -0.00011 1.98380 A29 1.90292 -0.00002 -0.00103 -0.00041 -0.00144 1.90148 A30 1.96462 0.00006 0.00062 0.00086 0.00148 1.96610 A31 1.87341 0.00000 0.00035 -0.00058 -0.00024 1.87318 A32 1.86526 0.00000 -0.00020 0.00031 0.00010 1.86536 A33 1.86815 -0.00002 0.00021 -0.00002 0.00019 1.86834 A34 1.89998 0.00003 -0.00092 -0.00005 -0.00097 1.89901 A35 1.98449 0.00003 0.00035 0.00032 0.00066 1.98515 A36 1.96661 -0.00005 0.00034 -0.00007 0.00027 1.96688 A37 1.87343 -0.00005 0.00031 -0.00054 -0.00023 1.87320 A38 1.86905 0.00001 0.00011 -0.00008 0.00004 1.86908 A39 1.86473 0.00003 -0.00019 0.00038 0.00019 1.86493 A40 1.97943 0.00003 0.00038 0.00029 0.00068 1.98011 A41 1.90374 0.00008 -0.00060 0.00024 -0.00036 1.90338 A42 1.96988 -0.00007 0.00028 -0.00031 -0.00002 1.96985 A43 1.87505 -0.00007 0.00026 -0.00061 -0.00036 1.87469 A44 1.86146 0.00003 -0.00043 0.00047 0.00004 1.86150 A45 1.86882 -0.00001 0.00011 -0.00014 -0.00002 1.86880 A46 3.14259 0.00003 0.00017 0.00033 0.00050 3.14310 A47 3.14076 -0.00004 -0.00011 -0.00041 -0.00052 3.14024 A48 3.14090 0.00003 0.00016 0.00038 0.00054 3.14144 D1 -2.33091 0.00001 -0.00088 0.00220 0.00132 -2.32958 D2 2.35109 0.00001 -0.00096 0.00226 0.00130 2.35239 D3 0.81152 0.00005 -0.00077 0.00261 0.00184 0.81337 D4 -0.78980 -0.00002 -0.00112 0.00188 0.00076 -0.78905 D5 0.80998 -0.00002 -0.00053 -0.00577 -0.00630 0.80368 D6 -0.79120 -0.00002 -0.00062 -0.00571 -0.00633 -0.79753 D7 -2.33078 0.00002 -0.00043 -0.00536 -0.00578 -2.33656 D8 2.35108 -0.00005 -0.00078 -0.00609 -0.00687 2.34421 D9 2.61772 -0.00001 0.00008 0.00605 0.00613 2.62385 D10 0.52087 0.00001 0.00046 0.00630 0.00676 0.52762 D11 -1.57292 0.00001 0.00031 0.00632 0.00663 -1.56629 D12 -0.52335 0.00000 0.00073 -0.00148 -0.00075 -0.52410 D13 -2.62021 0.00002 0.00111 -0.00123 -0.00012 -2.62033 D14 1.56919 0.00001 0.00096 -0.00121 -0.00025 1.56894 D15 2.33168 0.00002 0.00061 0.00278 0.00339 2.33507 D16 0.25839 0.00002 0.00057 0.00249 0.00306 0.26145 D17 -1.83158 0.00004 0.00081 0.00337 0.00418 -1.82740 D18 -0.81091 -0.00001 0.00044 0.00245 0.00288 -0.80803 D19 -2.88420 -0.00002 0.00040 0.00216 0.00256 -2.88165 D20 1.30901 0.00001 0.00064 0.00303 0.00368 1.31269 D21 -2.40318 0.00002 0.00095 0.00274 0.00369 -2.39948 D22 1.80671 0.00002 0.00092 0.00245 0.00337 1.81008 D23 -0.28326 0.00004 0.00116 0.00332 0.00449 -0.27877 D24 0.78347 -0.00003 0.00015 0.00234 0.00249 0.78597 D25 -1.28982 -0.00003 0.00012 0.00205 0.00217 -1.28765 D26 2.90339 -0.00001 0.00036 0.00293 0.00329 2.90668 D27 2.63637 0.00003 0.00156 0.00588 0.00744 2.64381 D28 0.56103 0.00002 0.00136 0.00622 0.00758 0.56861 D29 -1.58087 0.00002 0.00135 0.00568 0.00702 -1.57384 D30 0.56802 0.00000 0.00141 0.00538 0.00679 0.57481 D31 -1.50732 0.00000 0.00121 0.00572 0.00693 -1.50039 D32 2.63397 -0.00001 0.00120 0.00518 0.00637 2.64034 D33 -1.51014 0.00002 0.00147 0.00623 0.00770 -1.50245 D34 2.69771 0.00002 0.00127 0.00656 0.00783 2.70554 D35 0.55581 0.00001 0.00126 0.00602 0.00728 0.56309 D36 -1.33358 0.00002 0.00121 0.00420 0.00542 -1.32816 D37 2.85213 0.00002 0.00143 0.00423 0.00566 2.85779 D38 0.75855 0.00002 0.00131 0.00431 0.00561 0.76417 D39 0.26762 0.00001 0.00131 0.00414 0.00545 0.27307 D40 -1.82986 0.00001 0.00153 0.00417 0.00570 -1.82417 D41 2.35975 0.00001 0.00140 0.00425 0.00565 2.36540 D42 1.80714 -0.00003 0.00110 0.00377 0.00487 1.81201 D43 -0.29034 -0.00003 0.00132 0.00380 0.00512 -0.28522 D44 -2.38392 -0.00003 0.00119 0.00388 0.00507 -2.37885 D45 -2.87474 0.00004 0.00145 0.00450 0.00595 -2.86879 D46 1.31097 0.00004 0.00166 0.00453 0.00620 1.31717 D47 -0.78261 0.00004 0.00154 0.00461 0.00615 -0.77646 D48 1.80355 -0.00001 -0.00143 -0.00532 -0.00676 1.79679 D49 -0.28553 0.00002 -0.00121 -0.00417 -0.00537 -0.29090 D50 -2.35577 0.00002 -0.00117 -0.00440 -0.00557 -2.36133 D51 0.25527 -0.00006 -0.00209 -0.00591 -0.00800 0.24727 D52 -1.83381 -0.00003 -0.00186 -0.00476 -0.00662 -1.84042 D53 2.37914 -0.00003 -0.00182 -0.00499 -0.00681 2.37233 D54 -1.33952 -0.00005 -0.00189 -0.00588 -0.00777 -1.34730 D55 2.85458 -0.00002 -0.00166 -0.00473 -0.00639 2.84819 D56 0.78434 -0.00002 -0.00162 -0.00496 -0.00658 0.77776 D57 -2.93213 -0.00001 -0.00128 -0.00537 -0.00665 -2.93877 D58 1.26198 0.00002 -0.00105 -0.00421 -0.00526 1.25672 D59 -0.80826 0.00002 -0.00101 -0.00445 -0.00546 -0.81372 D60 -2.72567 -0.00002 -0.00182 -0.00857 -0.01039 -2.73606 D61 1.48077 -0.00003 -0.00220 -0.00830 -0.01050 1.47027 D62 -0.59002 -0.00002 -0.00215 -0.00807 -0.01021 -0.60023 D63 1.48007 0.00000 -0.00176 -0.00741 -0.00917 1.47091 D64 -0.59667 -0.00001 -0.00214 -0.00713 -0.00928 -0.60595 D65 -2.66746 0.00000 -0.00209 -0.00690 -0.00899 -2.67645 D66 -0.58527 -0.00002 -0.00185 -0.00784 -0.00969 -0.59496 D67 -2.66201 -0.00002 -0.00224 -0.00756 -0.00980 -2.67182 D68 1.55038 -0.00002 -0.00218 -0.00733 -0.00952 1.54086 D69 0.31390 -0.00002 0.00076 0.00288 0.00365 0.31755 D70 -1.77351 0.00000 0.00079 0.00341 0.00420 -1.76931 D71 2.38454 -0.00002 0.00051 0.00271 0.00322 2.38776 D72 -2.82669 0.00001 0.00093 0.00322 0.00415 -2.82254 D73 1.36908 0.00003 0.00096 0.00374 0.00470 1.37378 D74 -0.75605 0.00001 0.00068 0.00304 0.00372 -0.75233 D75 -1.23583 -0.00002 0.00043 0.00294 0.00337 -1.23247 D76 2.95994 0.00000 0.00046 0.00346 0.00392 2.96386 D77 0.83480 -0.00002 0.00018 0.00276 0.00294 0.83774 D78 1.86073 0.00003 0.00123 0.00332 0.00454 1.86528 D79 -0.22668 0.00005 0.00125 0.00384 0.00509 -0.22159 D80 -2.35181 0.00003 0.00097 0.00314 0.00411 -2.34770 D81 1.77326 -0.00004 -0.00071 -0.00340 -0.00411 1.76915 D82 -0.31557 -0.00002 -0.00086 -0.00298 -0.00384 -0.31942 D83 -2.39047 -0.00002 -0.00078 -0.00278 -0.00356 -2.39403 D84 -2.96029 0.00001 -0.00008 -0.00281 -0.00289 -2.96318 D85 1.23406 0.00003 -0.00023 -0.00240 -0.00262 1.23144 D86 -0.84084 0.00003 -0.00014 -0.00220 -0.00234 -0.84318 D87 -1.36685 0.00000 -0.00026 -0.00284 -0.00309 -1.36995 D88 2.82751 0.00002 -0.00041 -0.00242 -0.00283 2.82468 D89 0.75260 0.00002 -0.00032 -0.00222 -0.00254 0.75006 D90 0.22714 -0.00004 -0.00088 -0.00334 -0.00422 0.22292 D91 -1.86169 -0.00003 -0.00103 -0.00292 -0.00395 -1.86564 D92 2.34659 -0.00002 -0.00095 -0.00272 -0.00367 2.34292 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.011512 0.001800 NO RMS Displacement 0.002786 0.001200 NO Predicted change in Energy=-3.153452D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 04 07:03:39 2001, MaxMem= 6291456 cpu: 4.0 (Enter C:\G98W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.743959 -0.604785 0.626508 2 8 0 -2.205084 -0.038886 0.040147 3 1 0 -2.784233 0.511818 -0.521846 4 44 0 0.038351 0.001392 0.000402 5 7 0 -0.046391 2.206480 0.020166 6 7 0 2.209309 0.034870 -0.041368 7 7 0 -0.047395 -0.048318 -2.205432 8 7 0 0.024933 -2.205941 -0.020617 9 7 0 0.027339 0.048996 2.206393 10 1 0 0.604319 2.624766 0.694811 11 1 0 2.566775 0.277487 -0.972518 12 1 0 0.130262 0.861853 -2.645199 13 1 0 -0.905494 -2.528447 -0.310556 14 1 0 0.227682 -0.861298 2.635508 15 1 0 -0.991323 2.502779 0.290372 16 1 0 2.608136 -0.876925 0.210529 17 1 0 -0.984479 -0.350421 -2.495827 18 1 0 0.224136 -2.629064 0.892932 19 1 0 -0.900994 0.343814 2.530645 20 1 0 0.701265 -2.599789 -0.684831 21 1 0 0.707019 0.713110 2.594368 22 1 0 2.598794 0.721588 0.614597 23 1 0 0.160415 2.630907 -0.890881 24 1 0 0.622185 -0.711634 -2.612223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.976959 0.000000 3 H 1.602231 0.976998 0.000000 4 Ru 2.915598 2.244149 2.915520 0.000000 5 N 3.943062 3.114807 3.265185 2.206804 0.000000 6 N 5.038858 4.415762 5.039227 2.171618 3.131751 7 N 3.949810 3.114215 3.261670 2.208060 3.168185 8 N 3.263316 3.110112 3.940667 2.207474 4.413186 9 N 3.256311 3.111922 3.944925 2.206531 3.072420 10 H 4.652487 3.926369 4.174577 2.772113 1.026418 11 H 5.615976 4.888376 5.375063 2.723184 3.396333 12 H 4.595242 3.671003 3.622904 2.783532 2.990552 13 H 2.821085 2.830167 3.580156 2.718019 4.823585 14 H 3.596182 3.651110 4.574490 2.779183 4.040593 15 H 3.583529 2.827700 2.799670 2.720523 1.026498 16 H 5.375130 4.888602 5.616282 2.723855 4.073100 17 H 3.592972 2.831624 2.806985 2.720498 3.707825 18 H 3.602538 3.652038 4.573513 2.783959 4.921117 19 H 2.814622 2.837197 3.590615 2.720615 3.240737 20 H 4.191565 3.940899 4.675185 2.770405 4.914899 21 H 4.185519 3.945869 4.684031 2.771699 3.069902 22 H 5.504945 4.897505 5.505678 2.729796 3.091158 23 H 4.605168 3.686488 3.646598 2.779143 1.026116 24 H 4.672443 3.934604 4.179736 2.770394 3.986459 6 7 8 9 10 6 N 0.000000 7 N 3.127748 0.000000 8 N 3.129403 3.071479 0.000000 9 N 3.132670 4.413530 3.169277 0.000000 10 H 3.134567 3.997688 4.917647 3.041772 0.000000 11 H 1.026491 2.908627 3.678925 4.075097 3.484384 12 H 3.433114 1.026337 4.038674 4.920292 3.806345 13 H 4.042902 3.236963 1.026532 3.721347 5.463140 14 H 3.449004 4.916431 2.983986 1.026114 4.007592 15 H 4.055203 3.691629 4.827166 3.275646 1.650614 16 H 1.026589 3.684467 2.914215 3.391359 4.063453 17 H 4.046368 1.026509 3.254002 4.826404 4.642863 18 H 3.451141 4.041515 1.026298 2.989300 5.271292 19 H 4.047800 4.828335 3.723913 1.026577 3.292263 20 H 3.103171 3.063124 1.026509 3.978619 5.404515 21 H 3.108696 4.918027 3.977970 1.026419 2.696904 22 H 1.026436 3.943049 3.949517 3.098156 2.757979 23 H 3.414535 2.991567 4.916382 4.034487 1.646666 24 H 3.112158 1.026550 3.050588 4.914414 4.697697 11 12 13 14 15 11 H 0.000000 12 H 3.012631 0.000000 13 H 4.513104 4.244701 0.000000 14 H 4.448150 5.555592 3.569701 0.000000 15 H 4.382565 3.545161 5.067713 4.278159 0.000000 16 H 1.653474 4.161537 3.917225 3.398136 4.938104 17 H 3.914862 1.653653 3.086332 5.297256 3.987944 18 H 4.173236 4.971287 1.653654 2.482253 5.308129 19 H 4.929703 5.302944 4.040090 1.654448 3.112573 20 H 3.441164 4.018962 1.651316 3.777735 5.463705 21 H 4.046126 5.273314 4.641818 1.646273 3.375748 22 H 1.648389 4.091406 4.868128 3.494536 4.020783 23 H 3.366870 2.491604 5.300177 4.963410 1.654774 24 H 2.729181 1.648920 3.306400 5.264667 4.621787 16 17 18 19 20 16 H 0.000000 17 H 4.528625 0.000000 18 H 3.036301 4.258715 0.000000 19 H 4.380312 5.074874 3.575755 0.000000 20 H 2.721413 3.343815 1.648589 4.644493 0.000000 21 H 3.438771 5.468303 3.781294 1.651104 4.661382 22 H 1.648819 4.864544 4.116229 4.007801 4.039886 23 H 4.416936 3.574206 5.554579 4.250203 5.262619 24 H 3.455323 1.650876 4.015109 5.466547 2.699301 21 22 23 24 21 H 0.000000 22 H 2.738316 0.000000 23 H 4.015430 3.443495 0.000000 24 H 5.398674 4.046416 3.787985 0.000000 Stoichiometry H17N5ORu(2+) Framework group C1[X(H17N5ORu)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.106519 2.785154 -0.719835 2 8 0 -0.075024 2.203415 0.064408 3 1 0 -0.087541 2.738717 0.881610 4 44 0 -0.000091 -0.038519 -0.001325 5 7 0 -1.577290 -0.090929 1.541297 6 7 0 0.078648 -2.207731 -0.066460 7 7 0 1.589030 0.017268 1.530703 8 7 0 1.576284 0.111973 -1.539290 9 7 0 -1.591083 0.002388 -1.529675 10 1 0 -2.327567 -0.756289 1.322408 11 1 0 0.576158 -2.593446 0.744336 12 1 0 1.261307 -0.223241 2.473105 13 1 0 1.977870 1.056246 -1.510228 14 1 0 -1.243053 -0.134479 -2.485213 15 1 0 -2.009418 0.837646 1.609943 16 1 0 0.559487 -2.545223 -0.908350 17 1 0 1.976275 0.966909 1.574811 18 1 0 1.237634 -0.046865 -2.494996 19 1 0 -2.059751 0.915296 -1.501254 20 1 0 2.346499 -0.548354 -1.382893 21 1 0 -2.312020 -0.711458 -1.374078 22 1 0 -0.857177 -2.629390 -0.068956 23 1 0 -1.227685 -0.337313 2.474027 24 1 0 2.368021 -0.615708 1.315482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3914611 1.3872879 1.3509221 Isotopes: H-1,O-16,H-1,Ru-102,N-14,N-14,N-14,N-14,N-14,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Leave Link 202 at Wed Jul 04 07:03:42 2001, MaxMem= 6291456 cpu: 3.0 (Enter C:\G98W\l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions 264 primitive gaussians 37 alpha electrons 37 beta electrons nuclear repulsion energy 511.2926382977 Hartrees. Leave Link 301 at Wed Jul 04 07:03:44 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l302.exe) One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2612 LenP2D= 11117. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-04 NBFU= 110 Leave Link 302 at Wed Jul 04 07:04:03 2001, MaxMem= 6291456 cpu: 18.0 (Enter C:\G98W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 04 07:04:05 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Wed Jul 04 07:04:06 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l502.exe) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000 ScaDFX= 0.8000 0.7200 1.0000 0.8100 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Virtual orbitals will be shifted by 0.100 hartree. Integral symmetry usage will be decided dynamically. IEnd= 52099 IEndB= 52099 NGot= 6291456 MDV= 6262214 LenX= 6262214 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. No pruned grid is available for atomic number 44. E=-0.963986787306321D+03 DIIS: error= 6.78D-04 at cycle 1. RMSDP=8.12D-05 MaxDP=1.60D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.12D-05 CP: 1.00D+00 E=-0.963986840444125D+03 Delta-E= -0.000053137804 DIIS: error= 8.76D-05 at cycle 2. RMSDP=1.53D-05 MaxDP=5.14D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 1.12D+00 E=-0.963986841713066D+03 Delta-E= -0.000001268941 DIIS: error= 5.54D-05 at cycle 3. Coeff:-0.186D+00-0.814D+00 RMSDP=8.54D-06 MaxDP=3.02D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.76D-06 CP: 1.00D+00 1.18D+00 1.35D+00 E=-0.963986842088374D+03 Delta-E= -0.000000375308 DIIS: error= 3.81D-05 at cycle 4. Coeff: 0.171D+00-0.416D+00-0.755D+00 RMSDP=6.20D-06 MaxDP=2.36D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.37D-06 CP: 1.00D+00 1.22D+00 1.71D+00 1.39D+00 E=-0.963986842298143D+03 Delta-E= -0.000000209768 DIIS: error= 2.47D-05 at cycle 5. Coeff: 0.471D-01 0.161D+00 0.124D+00-0.133D+01 RMSDP=5.29D-06 MaxDP=2.08D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.23D-06 CP: 1.00D+00 1.25D+00 2.04D+00 1.80D+00 1.42D+00 E=-0.963986842389935D+03 Delta-E= -0.000000091793 DIIS: error= 1.32D-05 at cycle 6. Coeff:-0.287D-01 0.248D+00 0.327D+00-0.695D+00-0.852D+00 RMSDP=3.43D-06 MaxDP=1.31D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.61D-07 CP: 1.00D+00 1.27D+00 2.23D+00 2.10D+00 1.88D+00 CP: 1.01D+00 E=-0.963986842422140D+03 Delta-E= -0.000000032205 DIIS: error= 6.03D-06 at cycle 7. Coeff:-0.320D-01 0.112D+00 0.159D+00 0.646D-02-0.377D+00-0.868D+00 RMSDP=1.82D-06 MaxDP=6.94D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.82D-07 CP: 1.00D+00 1.28D+00 2.32D+00 2.28D+00 2.11D+00 CP: 1.24D+00 9.97D-01 E=-0.963986842429436D+03 Delta-E= -0.000000007296 DIIS: error= 2.27D-06 at cycle 8. Coeff:-0.120D-01 0.352D-01 0.499D-01 0.683D-01-0.109D+00-0.263D+00 Coeff:-0.770D+00 RMSDP=7.02D-07 MaxDP=2.58D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.60D-08 CP: 1.00D+00 1.28D+00 2.36D+00 2.34D+00 2.20D+00 CP: 1.33D+00 1.06D+00 1.30D+00 E=-0.963986842430390D+03 Delta-E= -0.000000000954 DIIS: error= 8.97D-07 at cycle 9. Coeff: 0.267D-02-0.115D-01-0.159D-01 0.375D-01 0.547D-01 0.116D+00 Coeff:-0.283D+00-0.900D+00 RMSDP=2.81D-07 MaxDP=1.03D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.23D-08 CP: 1.00D+00 1.29D+00 2.38D+00 2.37D+00 2.24D+00 CP: 1.38D+00 1.11D+00 1.52D+00 1.35D+00 E=-0.963986842430436D+03 Delta-E= -0.000000000047 DIIS: error= 3.54D-07 at cycle 10. Coeff: 0.208D-02-0.615D-02-0.811D-02-0.285D-02 0.276D-01 0.509D-01 Coeff: 0.103D+00-0.179D-01-0.115D+01 RMSDP=1.12D-07 MaxDP=4.11D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.52D-08 CP: 1.00D+00 1.29D+00 2.38D+00 2.38D+00 2.25D+00 CP: 1.39D+00 1.14D+00 1.67D+00 1.61D+00 1.38D+00 E=-0.963986842430437D+03 Delta-E= 0.000000000000 DIIS: error= 1.39D-07 at cycle 11. Coeff: 0.852D-03-0.213D-02-0.277D-02-0.523D-02 0.984D-02 0.165D-01 Coeff: 0.887D-01 0.881D-01-0.475D+00-0.718D+00 RMSDP=4.25D-08 MaxDP=1.53D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.18D-09 CP: 1.00D+00 1.29D+00 2.38D+00 2.38D+00 2.26D+00 CP: 1.39D+00 1.15D+00 1.73D+00 1.73D+00 1.60D+00 CP: 1.46D+00 E=-0.963986842430245D+03 Delta-E= 0.000000000191 DIIS: error= 5.80D-08 at cycle 12. Coeff:-0.444D-03 0.148D-02 0.195D-02-0.144D-02-0.665D-02-0.126D-01 Coeff: 0.480D-02 0.571D-01 0.285D+00-0.191D+00-0.114D+01 RMSDP=1.94D-08 MaxDP=6.45D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 2.98D-09 CP: 1.00D+00 1.29D+00 2.38D+00 2.38D+00 2.26D+00 CP: 1.39D+00 1.15D+00 1.77D+00 1.80D+00 1.77D+00 CP: 1.93D+00 1.38D+00 E=-0.963986842430253D+03 Delta-E= -0.000000000008 DIIS: error= 2.54D-08 at cycle 13. Coeff:-0.571D-04 0.820D-04 0.464D-04 0.714D-03-0.966D-03-0.707D-03 Coeff:-0.113D-01-0.610D-02 0.761D-01 0.132D+00 0.260D+00-0.145D+01 RMSDP=8.91D-09 MaxDP=2.61D-07 SCF Done: E(RB+HF-LYP) = -452.694204133 A.U. after 13 cycles Convg = 0.8908D-08 -V/T = 2.1630 S**2 = 0.0000 KE= 3.892313898039D+02 PE=-2.035912859568D+03 EE= 6.826946273340D+02 Leave Link 502 at Wed Jul 04 08:06:10 2001, MaxMem= 6291456 cpu: 3722.0 (Enter C:\G98W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2612 LenP2D= 11117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 04 08:06:37 2001, MaxMem= 6291456 cpu: 26.0 (Enter C:\G98W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 04 08:06:38 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. No pruned grid is available for atomic number 44. Leave Link 703 at Wed Jul 04 08:20:30 2001, MaxMem= 6291456 cpu: 831.0 (Enter C:\G98W\l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000097142 0.000016788 -0.000008062 2 8 0.000047897 -0.000000769 -0.000133941 3 1 0.000036636 -0.000040456 0.000036642 4 44 0.000043454 -0.000008255 0.000151822 5 7 0.000010084 -0.000042808 0.000026244 6 7 0.000034501 -0.000004432 -0.000001523 7 7 0.000007105 -0.000053766 0.000015776 8 7 -0.000011556 0.000016940 -0.000053679 9 7 0.000012937 0.000062152 -0.000030130 10 1 0.000005036 -0.000020161 -0.000023070 11 1 -0.000020855 0.000036262 0.000009122 12 1 -0.000074703 0.000015866 0.000015897 13 1 -0.000002556 -0.000059805 -0.000020642 14 1 -0.000071791 -0.000029053 -0.000013060 15 1 0.000002614 0.000095015 0.000016999 16 1 -0.000022253 -0.000003503 -0.000023814 17 1 -0.000007130 -0.000027230 -0.000034385 18 1 -0.000066961 0.000003119 0.000013919 19 1 0.000003474 0.000016227 0.000084183 20 1 0.000005326 0.000055809 0.000015484 21 1 -0.000003466 -0.000021968 -0.000055998 22 1 0.000010705 -0.000031880 0.000024862 23 1 -0.000055316 -0.000020766 -0.000025485 24 1 0.000019677 0.000046676 0.000012839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151822 RMS 0.000043097 Leave Link 716 at Wed Jul 04 08:20:31 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000183053 RMS 0.000032488 Search for a local minimum. Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 4 3 5 6 7 8 Trust test= 1.65D+00 RLast= 5.46D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00055 0.00167 0.00230 0.00230 0.00230 Eigenvalues --- 0.00231 0.00244 0.02475 0.02647 0.02698 Eigenvalues --- 0.02711 0.03006 0.03033 0.03050 0.03061 Eigenvalues --- 0.03206 0.03244 0.05384 0.05988 0.06177 Eigenvalues --- 0.09315 0.09705 0.09820 0.10371 0.10701 Eigenvalues --- 0.10830 0.10843 0.10882 0.10950 0.10976 Eigenvalues --- 0.11188 0.12294 0.14941 0.15631 0.15983 Eigenvalues --- 0.15987 0.15989 0.15993 0.15994 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16074 0.16112 0.16261 0.19195 0.39878 Eigenvalues --- 0.43082 0.43136 0.43142 0.43166 0.43174 Eigenvalues --- 0.43181 0.43190 0.43195 0.43203 0.43225 Eigenvalues --- 0.43293 0.43332 0.43341 0.43352 0.43870 Eigenvalues --- 0.503651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.02727447D-06. Quartic linear search produced a step of 1.63160. Iteration 1 RMS(Cart)= 0.00803615 RMS(Int)= 0.00006154 Iteration 2 RMS(Cart)= 0.00006284 RMS(Int)= 0.00000467 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84618 -0.00007 -0.00008 -0.00019 -0.00027 1.84591 R2 1.84626 -0.00007 -0.00005 -0.00021 -0.00026 1.84600 R3 4.24083 -0.00018 0.00170 -0.00111 0.00058 4.24141 R4 4.17026 0.00001 -0.00024 0.00016 -0.00008 4.17018 R5 4.10376 0.00000 0.00040 -0.00016 0.00024 4.10401 R6 4.17263 -0.00001 -0.00031 -0.00014 -0.00045 4.17218 R7 4.17152 -0.00002 -0.00026 -0.00027 -0.00053 4.17099 R8 4.16974 -0.00001 -0.00053 -0.00013 -0.00066 4.16908 R9 1.93965 -0.00002 0.00018 -0.00007 0.00011 1.93976 R10 1.93980 0.00003 0.00002 0.00009 0.00011 1.93991 R11 1.93908 0.00000 0.00009 0.00000 0.00009 1.93917 R12 1.93979 0.00000 0.00026 -0.00002 0.00023 1.94002 R13 1.93997 -0.00001 0.00021 0.00000 0.00021 1.94018 R14 1.93968 0.00000 0.00019 0.00001 0.00020 1.93989 R15 1.93950 -0.00001 -0.00002 0.00004 0.00001 1.93951 R16 1.93982 0.00003 -0.00007 0.00017 0.00010 1.93992 R17 1.93990 -0.00002 0.00009 -0.00007 0.00002 1.93992 R18 1.93986 0.00003 -0.00010 0.00014 0.00005 1.93991 R19 1.93942 0.00000 -0.00003 0.00004 0.00001 1.93944 R20 1.93982 -0.00003 0.00012 -0.00009 0.00003 1.93985 R21 1.93907 0.00001 0.00015 -0.00002 0.00012 1.93920 R22 1.93995 0.00003 -0.00006 0.00012 0.00006 1.94001 R23 1.93965 -0.00003 0.00027 -0.00014 0.00014 1.93979 A1 1.92280 0.00004 -0.00104 0.00024 -0.00082 1.92198 A2 2.18027 -0.00009 -0.00118 -0.00103 -0.00224 2.17803 A3 2.18009 0.00005 0.00217 0.00080 0.00294 2.18304 A4 1.55018 0.00002 0.00201 0.00073 0.00274 1.55292 A5 1.54926 -0.00006 0.00044 -0.00105 -0.00062 1.54865 A6 1.54694 -0.00004 0.00018 -0.00094 -0.00077 1.54617 A7 1.54849 0.00002 0.00150 0.00048 0.00198 1.55047 A8 1.59396 0.00001 -0.00033 0.00019 -0.00014 1.59381 A9 1.60075 -0.00001 0.00009 -0.00007 0.00003 1.60078 A10 1.54009 0.00000 -0.00085 -0.00008 -0.00093 1.53916 A11 1.59075 0.00002 -0.00131 0.00042 -0.00089 1.58986 A12 1.59211 0.00001 -0.00186 0.00002 -0.00184 1.59027 A13 1.59469 0.00001 -0.00063 0.00015 -0.00047 1.59421 A14 1.53853 -0.00003 -0.00087 -0.00048 -0.00136 1.53718 A15 1.60186 0.00003 0.00181 0.00059 0.00240 1.60427 A16 1.97007 -0.00003 0.00263 0.00007 0.00270 1.97277 A17 1.90301 0.00013 -0.00157 0.00091 -0.00066 1.90234 A18 1.97971 -0.00005 -0.00030 -0.00055 -0.00085 1.97885 A19 1.86810 -0.00005 -0.00005 -0.00006 -0.00011 1.86798 A20 1.86214 0.00004 -0.00037 -0.00033 -0.00070 1.86145 A21 1.87533 -0.00004 -0.00042 -0.00004 -0.00046 1.87486 A22 1.94897 -0.00003 0.00000 -0.00027 -0.00027 1.94870 A23 1.94977 -0.00002 -0.00006 -0.00028 -0.00034 1.94943 A24 1.95774 0.00002 0.00116 0.00033 0.00149 1.95923 A25 1.87257 0.00003 -0.00028 0.00015 -0.00014 1.87244 A26 1.86444 0.00000 -0.00037 0.00006 -0.00031 1.86413 A27 1.86502 0.00000 -0.00053 0.00003 -0.00050 1.86452 A28 1.98380 -0.00002 -0.00018 -0.00017 -0.00035 1.98345 A29 1.90148 0.00004 -0.00235 -0.00042 -0.00277 1.89870 A30 1.96610 -0.00001 0.00241 0.00049 0.00290 1.96900 A31 1.87318 -0.00002 -0.00039 0.00010 -0.00030 1.87288 A32 1.86536 0.00002 0.00017 -0.00018 -0.00002 1.86535 A33 1.86834 -0.00001 0.00031 0.00019 0.00050 1.86884 A34 1.89901 0.00008 -0.00159 0.00018 -0.00140 1.89760 A35 1.98515 -0.00001 0.00108 0.00011 0.00119 1.98635 A36 1.96688 -0.00007 0.00045 -0.00037 0.00007 1.96696 A37 1.87320 -0.00004 -0.00038 0.00012 -0.00026 1.87294 A38 1.86908 0.00000 0.00006 0.00005 0.00011 1.86919 A39 1.86493 0.00004 0.00032 -0.00007 0.00024 1.86517 A40 1.98011 -0.00003 0.00110 -0.00014 0.00096 1.98107 A41 1.90338 0.00012 -0.00059 0.00081 0.00023 1.90361 A42 1.96985 -0.00007 -0.00004 -0.00047 -0.00051 1.96934 A43 1.87469 -0.00005 -0.00058 0.00001 -0.00057 1.87413 A44 1.86150 0.00005 0.00007 -0.00022 -0.00015 1.86135 A45 1.86880 -0.00002 -0.00004 0.00001 -0.00003 1.86877 A46 3.14310 0.00003 0.00082 0.00060 0.00143 3.14452 A47 3.14024 -0.00003 -0.00085 -0.00050 -0.00135 3.13889 A48 3.14144 0.00001 0.00089 0.00016 0.00105 3.14249 D1 -2.32958 -0.00001 0.00216 -0.00321 -0.00105 -2.33064 D2 2.35239 0.00000 0.00212 -0.00315 -0.00103 2.35136 D3 0.81337 0.00003 0.00301 -0.00271 0.00030 0.81366 D4 -0.78905 -0.00001 0.00123 -0.00331 -0.00208 -0.79112 D5 0.80368 -0.00002 -0.01028 -0.00210 -0.01238 0.79129 D6 -0.79753 -0.00001 -0.01032 -0.00204 -0.01236 -0.80989 D7 -2.33656 0.00001 -0.00943 -0.00160 -0.01104 -2.34760 D8 2.34421 -0.00002 -0.01121 -0.00220 -0.01341 2.33080 D9 2.62385 -0.00001 0.01000 0.00444 0.01444 2.63829 D10 0.52762 0.00001 0.01102 0.00500 0.01602 0.54365 D11 -1.56629 0.00000 0.01081 0.00482 0.01564 -1.55065 D12 -0.52410 0.00001 -0.00122 0.00629 0.00507 -0.51903 D13 -2.62033 0.00002 -0.00019 0.00685 0.00665 -2.61367 D14 1.56894 0.00002 -0.00040 0.00667 0.00627 1.57522 D15 2.33507 0.00004 0.00552 0.00607 0.01159 2.34667 D16 0.26145 0.00003 0.00500 0.00549 0.01049 0.27194 D17 -1.82740 0.00003 0.00682 0.00527 0.01209 -1.81531 D18 -0.80803 0.00001 0.00470 0.00547 0.01017 -0.79786 D19 -2.88165 0.00000 0.00417 0.00489 0.00906 -2.87258 D20 1.31269 0.00000 0.00600 0.00466 0.01066 1.32335 D21 -2.39948 -0.00002 0.00602 0.00504 0.01106 -2.38842 D22 1.81008 -0.00002 0.00550 0.00446 0.00996 1.82004 D23 -0.27877 -0.00003 0.00732 0.00424 0.01156 -0.26721 D24 0.78597 0.00001 0.00407 0.00561 0.00968 0.79564 D25 -1.28765 0.00001 0.00354 0.00504 0.00858 -1.27908 D26 2.90668 0.00001 0.00536 0.00481 0.01017 2.91685 D27 2.64381 0.00002 0.01214 0.01095 0.02310 2.66691 D28 0.56861 0.00002 0.01236 0.01061 0.02298 0.59159 D29 -1.57384 0.00002 0.01146 0.01081 0.02226 -1.55158 D30 0.57481 0.00001 0.01108 0.01016 0.02125 0.59606 D31 -1.50039 0.00000 0.01130 0.00982 0.02113 -1.47926 D32 2.64034 0.00000 0.01040 0.01002 0.02042 2.66076 D33 -1.50245 0.00002 0.01256 0.01013 0.02269 -1.47975 D34 2.70554 0.00001 0.01278 0.00979 0.02257 2.72811 D35 0.56309 0.00001 0.01188 0.00999 0.02185 0.58494 D36 -1.32816 0.00002 0.00884 0.00824 0.01707 -1.31109 D37 2.85779 0.00002 0.00924 0.00843 0.01767 2.87546 D38 0.76417 0.00002 0.00916 0.00836 0.01751 0.78168 D39 0.27307 0.00001 0.00889 0.00818 0.01707 0.29014 D40 -1.82417 0.00001 0.00930 0.00837 0.01767 -1.80649 D41 2.36540 0.00001 0.00922 0.00831 0.01752 2.38291 D42 1.81201 -0.00001 0.00795 0.00771 0.01566 1.82768 D43 -0.28522 -0.00001 0.00836 0.00790 0.01626 -0.26896 D44 -2.37885 -0.00001 0.00828 0.00783 0.01611 -2.36274 D45 -2.86879 0.00002 0.00971 0.00831 0.01802 -2.85077 D46 1.31717 0.00002 0.01011 0.00850 0.01861 1.33578 D47 -0.77646 0.00002 0.01003 0.00843 0.01846 -0.75800 D48 1.79679 0.00001 -0.01102 -0.00805 -0.01908 1.77771 D49 -0.29090 0.00002 -0.00877 -0.00778 -0.01654 -0.30744 D50 -2.36133 0.00001 -0.00908 -0.00804 -0.01712 -2.37846 D51 0.24727 -0.00001 -0.01305 -0.00875 -0.02181 0.22547 D52 -1.84042 0.00000 -0.01079 -0.00848 -0.01927 -1.85969 D53 2.37233 -0.00001 -0.01111 -0.00874 -0.01985 2.35248 D54 -1.34730 -0.00002 -0.01268 -0.00895 -0.02164 -1.36893 D55 2.84819 -0.00001 -0.01042 -0.00868 -0.01910 2.82910 D56 0.77776 -0.00002 -0.01074 -0.00894 -0.01968 0.75808 D57 -2.93877 -0.00003 -0.01084 -0.00895 -0.01980 -2.95857 D58 1.25672 -0.00002 -0.00859 -0.00867 -0.01726 1.23946 D59 -0.81372 -0.00003 -0.00890 -0.00894 -0.01784 -0.83156 D60 -2.73606 -0.00003 -0.01695 -0.01278 -0.02973 -2.76579 D61 1.47027 -0.00002 -0.01713 -0.01311 -0.03024 1.44003 D62 -0.60023 -0.00002 -0.01666 -0.01335 -0.03000 -0.63024 D63 1.47091 -0.00001 -0.01496 -0.01226 -0.02723 1.44368 D64 -0.60595 -0.00001 -0.01514 -0.01259 -0.02774 -0.63369 D65 -2.67645 -0.00001 -0.01467 -0.01283 -0.02750 -2.70396 D66 -0.59496 -0.00002 -0.01582 -0.01261 -0.02843 -0.62339 D67 -2.67182 -0.00001 -0.01599 -0.01294 -0.02894 -2.70075 D68 1.54086 -0.00001 -0.01553 -0.01318 -0.02870 1.51216 D69 0.31755 -0.00002 0.00595 0.00477 0.01072 0.32827 D70 -1.76931 -0.00002 0.00685 0.00443 0.01127 -1.75804 D71 2.38776 -0.00002 0.00525 0.00473 0.00998 2.39774 D72 -2.82254 0.00001 0.00677 0.00537 0.01214 -2.81040 D73 1.37378 0.00001 0.00767 0.00503 0.01269 1.38647 D74 -0.75233 0.00001 0.00607 0.00533 0.01140 -0.74094 D75 -1.23247 0.00003 0.00550 0.00579 0.01129 -1.22118 D76 2.96386 0.00003 0.00639 0.00544 0.01183 2.97569 D77 0.83774 0.00004 0.00480 0.00574 0.01054 0.84828 D78 1.86528 0.00000 0.00741 0.00521 0.01262 1.87790 D79 -0.22159 0.00000 0.00831 0.00486 0.01317 -0.20841 D80 -2.34770 0.00000 0.00671 0.00516 0.01188 -2.33582 D81 1.76915 -0.00002 -0.00670 -0.00447 -0.01117 1.75798 D82 -0.31942 -0.00003 -0.00627 -0.00496 -0.01123 -0.33065 D83 -2.39403 -0.00003 -0.00580 -0.00523 -0.01103 -2.40506 D84 -2.96318 0.00000 -0.00471 -0.00375 -0.00847 -2.97165 D85 1.23144 -0.00001 -0.00428 -0.00425 -0.00853 1.22291 D86 -0.84318 -0.00001 -0.00382 -0.00451 -0.00833 -0.85151 D87 -1.36995 0.00001 -0.00505 -0.00357 -0.00862 -1.37856 D88 2.82468 0.00000 -0.00462 -0.00406 -0.00868 2.81600 D89 0.75006 0.00000 -0.00415 -0.00433 -0.00848 0.74158 D90 0.22292 0.00002 -0.00688 -0.00353 -0.01041 0.21251 D91 -1.86564 0.00002 -0.00645 -0.00403 -0.01048 -1.87612 D92 2.34292 0.00001 -0.00598 -0.00429 -0.01028 2.33265 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.034254 0.001800 NO RMS Displacement 0.008036 0.001200 NO Predicted change in Energy=-7.709429D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 04 08:20:35 2001, MaxMem= 6291456 cpu: 3.0 (Enter C:\G98W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.743347 -0.609631 0.623998 2 8 0 -2.206385 -0.041887 0.037902 3 1 0 -2.787808 0.513409 -0.516943 4 44 0 0.037349 0.001712 0.001319 5 7 0 -0.044651 2.206874 0.019682 6 7 0 2.208470 0.032779 -0.040533 7 7 0 -0.046539 -0.049273 -2.204319 8 7 0 0.025506 -2.205332 -0.021481 9 7 0 0.027459 0.052816 2.206885 10 1 0 0.612553 2.627642 0.686535 11 1 0 2.565815 0.290209 -0.967879 12 1 0 0.112595 0.864604 -2.643510 13 1 0 -0.901604 -2.526808 -0.323041 14 1 0 0.219013 -0.858367 2.638275 15 1 0 -0.986987 2.503904 0.298242 16 1 0 2.605769 -0.883976 0.195746 17 1 0 -0.978726 -0.368409 -2.492430 18 1 0 0.213271 -2.630133 0.893718 19 1 0 -0.897813 0.357179 2.531175 20 1 0 0.709570 -2.598357 -0.678244 21 1 0 0.713777 0.711171 2.593178 22 1 0 2.600578 0.707455 0.626443 23 1 0 0.153016 2.629340 -0.894352 24 1 0 0.634472 -0.699271 -2.613653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.976816 0.000000 3 H 1.601543 0.976861 0.000000 4 Ru 2.914403 2.244456 2.917523 0.000000 5 N 3.947260 3.119351 3.268134 2.206762 0.000000 6 N 5.037339 4.416183 5.041901 2.171747 3.131592 7 N 3.947930 3.113286 3.267783 2.207821 3.168025 8 N 3.260284 3.108916 3.943572 2.207193 4.412955 9 N 3.259100 3.115047 3.944250 2.206181 3.070671 10 H 4.663251 3.936181 4.181003 2.774146 1.026477 11 H 5.615246 4.888331 5.377215 2.723181 3.385767 12 H 4.583273 3.659149 3.613581 2.783050 2.986471 13 H 2.822140 2.829765 3.583055 2.716663 4.822818 14 H 3.590927 3.648442 4.569260 2.779618 4.040080 15 H 3.589571 2.834742 2.805273 2.719999 1.026558 16 H 5.373240 4.887827 5.617053 2.723789 4.075424 17 H 3.589457 2.831316 2.820094 2.718121 3.716892 18 H 3.591208 3.645021 4.569277 2.784589 4.922103 19 H 2.824543 2.843945 3.589917 2.720488 3.233705 20 H 4.192077 3.943501 4.684096 2.770207 4.913878 21 H 4.192123 3.952705 4.687542 2.771032 3.071681 22 H 5.503841 4.900489 5.511777 2.731117 3.100589 23 H 4.602743 3.683928 3.642533 2.778495 1.026162 24 H 4.679753 3.941240 4.192706 2.772366 3.980118 6 7 8 9 10 6 N 0.000000 7 N 3.126303 0.000000 8 N 3.126474 3.068967 0.000000 9 N 3.131788 4.413006 3.172515 0.000000 10 H 3.131915 3.994660 4.919710 3.046888 0.000000 11 H 1.026615 2.910056 3.684639 4.071700 3.466398 12 H 3.443852 1.026345 4.038208 4.918596 3.800981 13 H 4.037804 3.226224 1.026556 3.730704 5.466285 14 H 3.453707 4.916896 2.987651 1.026180 4.014526 15 H 4.053662 3.696751 4.827449 3.268004 1.650639 16 H 1.026701 3.673116 2.907048 3.401462 4.067585 17 H 4.041159 1.026561 3.238573 4.824252 4.649119 18 H 3.456117 4.040566 1.026305 2.992850 5.276983 19 H 4.045727 4.828537 3.732966 1.026610 3.292248 20 H 3.094552 3.065687 1.026524 3.977181 5.402139 21 H 3.103346 4.916537 3.976952 1.026491 2.705254 22 H 1.026545 3.948808 3.941463 3.089869 2.764593 23 H 3.419946 2.988445 4.914491 4.033846 1.646323 24 H 3.103920 1.026561 3.059153 4.916471 4.686158 11 12 13 14 15 11 H 0.000000 12 H 3.025882 0.000000 13 H 4.513801 4.232594 0.000000 14 H 4.453207 5.556726 3.578948 0.000000 15 H 4.373319 3.542639 5.069650 4.270252 0.000000 16 H 1.653581 4.163512 3.907647 3.415143 4.939244 17 H 3.914307 1.653520 3.061190 5.291386 4.004761 18 H 4.186694 4.973461 1.653520 2.486496 5.305992 19 H 4.923879 5.296770 4.057579 1.654184 3.098768 20 H 3.445772 4.026258 1.651415 3.777235 5.464879 21 H 4.035887 5.273316 4.647397 1.646291 3.372421 22 H 1.648384 4.111855 4.860788 3.488713 4.025614 23 H 3.361331 2.485052 5.293816 4.964666 1.654576 24 H 2.723551 1.648925 3.308523 5.270737 4.622618 16 17 18 19 20 16 H 0.000000 17 H 4.510067 0.000000 18 H 3.043070 4.242906 0.000000 19 H 4.389735 5.076380 3.583268 0.000000 20 H 2.701579 3.333809 1.648753 4.649650 0.000000 21 H 3.445549 5.467492 3.781928 1.651174 4.653514 22 H 1.648691 4.867882 4.112197 3.998679 4.025732 23 H 4.421279 3.580670 5.555438 4.242781 5.261680 24 H 3.436983 1.651233 4.025828 5.471128 2.712559 21 22 23 24 21 H 0.000000 22 H 2.725450 0.000000 23 H 4.019539 3.463672 0.000000 24 H 5.395065 4.042608 3.777228 0.000000 Stoichiometry H17N5ORu(2+) Framework group C1[X(H17N5ORu)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.011675 2.784473 -0.729398 2 8 0 -0.002486 2.206115 0.057741 3 1 0 -0.009221 2.746214 0.871686 4 44 0 -0.002139 -0.037558 -0.001529 5 7 0 -1.584327 -0.038989 1.536807 6 7 0 0.010643 -2.208422 -0.062099 7 7 0 1.583681 -0.028973 1.534562 8 7 0 1.584269 0.057508 -1.533187 9 7 0 -1.588231 0.047503 -1.532644 10 1 0 -2.350617 -0.688015 1.324156 11 1 0 0.479956 -2.607521 0.759121 12 1 0 1.242405 -0.238050 2.479655 13 1 0 2.022560 0.985073 -1.496547 14 1 0 -1.242504 -0.094014 -2.488411 15 1 0 -1.993784 0.900518 1.595893 16 1 0 0.497944 -2.562020 -0.893736 17 1 0 2.010845 0.904043 1.563548 18 1 0 1.243960 -0.081827 -2.491351 19 1 0 -2.034992 0.971289 -1.501793 20 1 0 2.327116 -0.633644 -1.377502 21 1 0 -2.326371 -0.649455 -1.380714 22 1 0 -0.937070 -2.602370 -0.083005 23 1 0 -1.242203 -0.284442 2.472602 24 1 0 2.335517 -0.698638 1.334265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3916243 1.3880485 1.3501470 Isotopes: H-1,O-16,H-1,Ru-102,N-14,N-14,N-14,N-14,N-14,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Leave Link 202 at Wed Jul 04 08:20:37 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions 264 primitive gaussians 37 alpha electrons 37 beta electrons nuclear repulsion energy 511.2980586219 Hartrees. Leave Link 301 at Wed Jul 04 08:20:40 2001, MaxMem= 6291456 cpu: 2.0 (Enter C:\G98W\l302.exe) One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2612 LenP2D= 11117. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-04 NBFU= 110 Leave Link 302 at Wed Jul 04 08:20:59 2001, MaxMem= 6291456 cpu: 18.0 (Enter C:\G98W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 04 08:21:01 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Wed Jul 04 08:21:02 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l502.exe) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000 ScaDFX= 0.8000 0.7200 1.0000 0.8100 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Virtual orbitals will be shifted by 0.100 hartree. Integral symmetry usage will be decided dynamically. IEnd= 52099 IEndB= 52099 NGot= 6291456 MDV= 6262214 LenX= 6262214 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. No pruned grid is available for atomic number 44. E=-0.963990331539503D+03 DIIS: error= 3.04D-03 at cycle 1. T= 103. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=5.02D-04 MaxDP=1.20D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 5.02D-04 CP: 1.00D+00 E=-0.963992152361546D+03 Delta-E= -0.001820822043 DIIS: error= 7.71D-04 at cycle 2. RMSDP=1.11D-04 MaxDP=4.50D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.28D-05 CP: 1.00D+00 1.17D+00 E=-0.963992223463631D+03 Delta-E= -0.000071102085 DIIS: error= 4.93D-04 at cycle 3. Coeff: 0.130D+00-0.113D+01 RMSDP=7.70D-05 MaxDP=3.14D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.27D-05 CP: 1.00D+00 1.27D+00 1.65D+00 E=-0.963992250026257D+03 Delta-E= -0.000026562626 DIIS: error= 3.11D-04 at cycle 4. Coeff: 0.292D+00-0.499D+00-0.793D+00 RMSDP=5.17D-05 MaxDP=2.10D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.50D-05 CP: 1.00D+00 1.33D+00 2.15D+00 1.32D+00 E=-0.963992262037915D+03 Delta-E= -0.000012011657 DIIS: error= 1.92D-04 at cycle 5. Coeff:-0.350D-01 0.516D+00 0.101D+00-0.158D+01 RMSDP=4.83D-05 MaxDP=2.03D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.34D-06 CP: 1.00D+00 1.39D+00 2.63D+00 1.82D+00 1.48D+00 E=-0.963992267884567D+03 Delta-E= -0.000005846653 DIIS: error= 7.90D-05 at cycle 6. Coeff:-0.547D-01 0.289D+00 0.163D+00-0.438D+00-0.960D+00 RMSDP=2.25D-05 MaxDP=8.97D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.28D-06 CP: 1.00D+00 1.41D+00 2.84D+00 2.10D+00 1.78D+00 CP: 1.22D+00 E=-0.963992268972218D+03 Delta-E= -0.000001087650 DIIS: error= 3.00D-05 at cycle 7. Coeff:-0.285D-01 0.102D+00 0.928D-01 0.367D-02-0.495D+00-0.674D+00 RMSDP=9.19D-06 MaxDP=3.52D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.27D-06 CP: 1.00D+00 1.42D+00 2.92D+00 2.21D+00 1.94D+00 CP: 1.33D+00 1.11D+00 E=-0.963992269148757D+03 Delta-E= -0.000000176540 DIIS: error= 1.13D-05 at cycle 8. Coeff: 0.580D-02-0.263D-01-0.101D-01 0.575D-01 0.142D+00 0.119D+00 Coeff:-0.129D+01 RMSDP=3.71D-06 MaxDP=1.39D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.98D-07 CP: 1.00D+00 1.43D+00 2.96D+00 2.25D+00 2.00D+00 CP: 1.40D+00 1.32D+00 1.35D+00 E=-0.963992269173911D+03 Delta-E= -0.000000025154 DIIS: error= 4.06D-06 at cycle 9. Coeff: 0.538D-02-0.208D-01-0.124D-01 0.271D-01 0.119D+00 0.121D+00 Coeff:-0.475D+00-0.763D+00 RMSDP=1.36D-06 MaxDP=5.00D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.55D-07 CP: 1.00D+00 1.43D+00 2.97D+00 2.26D+00 2.02D+00 CP: 1.42D+00 1.41D+00 1.56D+00 1.18D+00 E=-0.963992269177547D+03 Delta-E= -0.000000003636 DIIS: error= 1.48D-06 at cycle 10. Coeff: 0.202D-02-0.659D-02-0.526D-02 0.282D-02 0.422D-01 0.487D-01 Coeff: 0.448D-01-0.383D+00-0.746D+00 RMSDP=5.04D-07 MaxDP=1.82D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 7.54D-08 CP: 1.00D+00 1.43D+00 2.97D+00 2.27D+00 2.03D+00 CP: 1.42D+00 1.46D+00 1.65D+00 1.35D+00 1.17D+00 E=-0.963992269178120D+03 Delta-E= -0.000000000573 DIIS: error= 5.41D-07 at cycle 11. Coeff:-0.293D-03 0.136D-02 0.484D-03-0.283D-02-0.653D-02-0.617D-02 Coeff: 0.890D-01 0.467D-01 0.705D-02-0.113D+01 RMSDP=1.87D-07 MaxDP=6.68D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.26D-08 CP: 1.00D+00 1.43D+00 2.98D+00 2.27D+00 2.03D+00 CP: 1.43D+00 1.48D+00 1.69D+00 1.46D+00 1.39D+00 CP: 1.33D+00 E=-0.963992269178356D+03 Delta-E= -0.000000000236 DIIS: error= 1.98D-07 at cycle 12. Coeff:-0.409D-03 0.155D-02 0.889D-03-0.195D-02-0.915D-02-0.918D-02 Coeff: 0.506D-01 0.836D-01 0.981D-01-0.572D+00-0.642D+00 RMSDP=7.03D-08 MaxDP=2.41D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 1.43D+00 2.98D+00 2.27D+00 2.03D+00 CP: 1.43D+00 1.49D+00 1.71D+00 1.51D+00 1.49D+00 CP: 1.55D+00 1.27D+00 E=-0.963992269178486D+03 Delta-E= -0.000000000130 DIIS: error= 7.88D-08 at cycle 13. Coeff:-0.231D-04-0.513D-05 0.593D-04 0.316D-03-0.802D-03-0.214D-03 Coeff:-0.109D-01 0.186D-01 0.268D-01 0.206D+00-0.436D-01-0.120D+01 RMSDP=2.99D-08 MaxDP=9.25D-07 Cycle 14 Pass 1 IDiag 1: RMSU= 4.96D-09 CP: 1.00D+00 1.43D+00 2.98D+00 2.27D+00 2.03D+00 CP: 1.43D+00 1.49D+00 1.72D+00 1.52D+00 1.55D+00 CP: 1.68D+00 1.61D+00 1.41D+00 E=-0.963992269178413D+03 Delta-E= 0.000000000073 DIIS: error= 3.80D-08 at cycle 14. Coeff: 0.508D-04-0.213D-03-0.114D-03 0.308D-03 0.105D-02 0.981D-03 Coeff:-0.767D-02-0.718D-02-0.407D-02 0.115D+00 0.938D-01 0.613D-01 Coeff:-0.125D+01 RMSDP=1.27D-08 MaxDP=3.68D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 1.30D-09 CP: 1.00D+00 1.43D+00 2.98D+00 2.27D+00 2.03D+00 CP: 1.43D+00 1.49D+00 1.72D+00 1.53D+00 1.58D+00 CP: 1.74D+00 1.81D+00 1.71D+00 1.52D+00 E=-0.963992269178585D+03 Delta-E= -0.000000000171 DIIS: error= 1.59D-08 at cycle 15. Coeff: 0.331D-04-0.127D-03-0.758D-04 0.147D-03 0.738D-03 0.567D-03 Coeff:-0.337D-02-0.659D-02-0.439D-02 0.454D-01 0.680D-01 0.187D+00 Coeff:-0.582D+00-0.705D+00 RMSDP=5.01D-09 MaxDP=1.52D-07 SCF Done: E(RB+HF-LYP) = -452.694210557 A.U. after 15 cycles Convg = 0.5007D-08 -V/T = 2.1630 S**2 = 0.0000 KE= 3.892311848973D+02 PE=-2.035924255036D+03 EE= 6.827008009605D+02 Leave Link 502 at Wed Jul 04 09:32:48 2001, MaxMem= 6291456 cpu: 4305.0 (Enter C:\G98W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2612 LenP2D= 11117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 04 09:33:16 2001, MaxMem= 6291456 cpu: 27.0 (Enter C:\G98W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 04 09:33:17 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. No pruned grid is available for atomic number 44. Leave Link 703 at Wed Jul 04 09:47:06 2001, MaxMem= 6291456 cpu: 828.0 (Enter C:\G98W\l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000068483 -0.000108367 0.000096111 2 8 0.000097838 0.000117221 0.000081156 3 1 0.000067578 0.000074837 -0.000156386 4 44 0.000649592 -0.000131698 -0.000128913 5 7 -0.000187375 0.000129158 0.000015030 6 7 0.000097559 -0.000002489 -0.000074408 7 7 -0.000224263 0.000010046 0.000010113 8 7 -0.000212026 0.000028880 0.000009162 9 7 -0.000040918 0.000057870 0.000185001 10 1 0.000034172 -0.000189675 0.000012499 11 1 -0.000052689 0.000020316 0.000152640 12 1 -0.000039409 -0.000041684 0.000001069 13 1 0.000012282 -0.000137205 -0.000001382 14 1 -0.000060480 -0.000029013 -0.000066075 15 1 0.000040850 0.000135256 0.000015473 16 1 -0.000073306 0.000094054 -0.000007843 17 1 0.000020123 -0.000005023 -0.000110292 18 1 -0.000015615 0.000047589 -0.000006546 19 1 0.000001994 0.000010005 0.000058102 20 1 -0.000005377 0.000049741 0.000029933 21 1 -0.000047116 -0.000055040 -0.000118071 22 1 -0.000074444 -0.000053733 0.000005116 23 1 -0.000067742 -0.000042977 -0.000026810 24 1 0.000010288 0.000021932 0.000025321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649592 RMS 0.000114035 Leave Link 716 at Wed Jul 04 09:47:07 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000264177 RMS 0.000065511 Search for a local minimum. Step number 9 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 3 5 6 7 8 9 Trust test= 8.33D-01 RLast= 1.59D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00037 0.00169 0.00230 0.00230 0.00230 Eigenvalues --- 0.00232 0.00251 0.02427 0.02644 0.02704 Eigenvalues --- 0.02706 0.03021 0.03038 0.03053 0.03061 Eigenvalues --- 0.03197 0.03277 0.05663 0.06138 0.06261 Eigenvalues --- 0.08987 0.09707 0.09774 0.10354 0.10777 Eigenvalues --- 0.10833 0.10844 0.10883 0.10983 0.11008 Eigenvalues --- 0.11162 0.12137 0.15261 0.15377 0.15966 Eigenvalues --- 0.15986 0.15990 0.15993 0.15995 0.15995 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16031 Eigenvalues --- 0.16087 0.16142 0.16258 0.19326 0.39878 Eigenvalues --- 0.43073 0.43138 0.43160 0.43171 0.43181 Eigenvalues --- 0.43189 0.43191 0.43201 0.43222 0.43256 Eigenvalues --- 0.43310 0.43334 0.43345 0.43463 0.43659 Eigenvalues --- 0.542611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.15506917D-05. Quartic linear search produced a step of 1.27144. Iteration 1 RMS(Cart)= 0.01543899 RMS(Int)= 0.00022217 Iteration 2 RMS(Cart)= 0.00022814 RMS(Int)= 0.00000841 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84591 0.00009 -0.00034 -0.00018 -0.00052 1.84539 R2 1.84600 0.00009 -0.00033 -0.00016 -0.00049 1.84551 R3 4.24141 -0.00024 0.00074 -0.00084 -0.00010 4.24130 R4 4.17018 0.00004 -0.00010 0.00033 0.00023 4.17041 R5 4.10401 -0.00010 0.00031 -0.00113 -0.00082 4.10319 R6 4.17218 0.00008 -0.00057 0.00101 0.00044 4.17261 R7 4.17099 0.00001 -0.00067 0.00009 -0.00059 4.17040 R8 4.16908 0.00006 -0.00084 0.00071 -0.00013 4.16895 R9 1.93976 -0.00005 0.00014 0.00003 0.00017 1.93993 R10 1.93991 0.00001 0.00014 -0.00004 0.00010 1.94002 R11 1.93917 -0.00001 0.00011 0.00002 0.00013 1.93930 R12 1.94002 -0.00015 0.00030 -0.00037 -0.00007 1.93995 R13 1.94018 -0.00012 0.00027 -0.00027 0.00000 1.94018 R14 1.93989 -0.00006 0.00026 -0.00005 0.00021 1.94010 R15 1.93951 -0.00004 0.00002 -0.00014 -0.00012 1.93939 R16 1.93992 0.00001 0.00012 -0.00003 0.00009 1.94001 R17 1.93992 -0.00002 0.00003 0.00009 0.00012 1.94004 R18 1.93991 0.00003 0.00006 -0.00003 0.00003 1.93994 R19 1.93944 -0.00003 0.00002 -0.00009 -0.00008 1.93936 R20 1.93985 -0.00004 0.00003 0.00007 0.00010 1.93995 R21 1.93920 -0.00001 0.00016 0.00003 0.00019 1.93939 R22 1.94001 0.00002 0.00008 -0.00004 0.00004 1.94005 R23 1.93979 -0.00011 0.00017 -0.00008 0.00009 1.93988 A1 1.92198 0.00018 -0.00104 0.00056 -0.00052 1.92146 A2 2.17803 -0.00008 -0.00284 -0.00090 -0.00377 2.17426 A3 2.18304 -0.00010 0.00374 0.00039 0.00410 2.18714 A4 1.55292 -0.00007 0.00349 -0.00082 0.00267 1.55559 A5 1.54865 -0.00008 -0.00078 -0.00104 -0.00182 1.54682 A6 1.54617 -0.00004 -0.00097 0.00012 -0.00086 1.54532 A7 1.55047 -0.00006 0.00252 -0.00062 0.00191 1.55238 A8 1.59381 0.00000 -0.00018 -0.00046 -0.00065 1.59317 A9 1.60078 0.00002 0.00003 0.00042 0.00045 1.60123 A10 1.53916 0.00000 -0.00118 -0.00075 -0.00194 1.53721 A11 1.58986 0.00013 -0.00113 0.00162 0.00048 1.59034 A12 1.59027 0.00011 -0.00234 0.00117 -0.00117 1.58910 A13 1.59421 0.00001 -0.00060 0.00004 -0.00055 1.59366 A14 1.53718 0.00002 -0.00172 -0.00011 -0.00183 1.53534 A15 1.60427 -0.00004 0.00306 0.00034 0.00340 1.60767 A16 1.97277 -0.00026 0.00344 -0.00119 0.00225 1.97501 A17 1.90234 0.00023 -0.00084 0.00088 0.00003 1.90237 A18 1.97885 -0.00004 -0.00109 -0.00025 -0.00134 1.97752 A19 1.86798 0.00001 -0.00015 0.00018 0.00003 1.86802 A20 1.86145 0.00015 -0.00089 0.00071 -0.00017 1.86127 A21 1.87486 -0.00008 -0.00059 -0.00028 -0.00088 1.87399 A22 1.94870 0.00002 -0.00034 0.00078 0.00043 1.94914 A23 1.94943 -0.00002 -0.00044 0.00003 -0.00040 1.94902 A24 1.95923 -0.00008 0.00190 -0.00060 0.00130 1.96053 A25 1.87244 0.00002 -0.00017 0.00050 0.00033 1.87276 A26 1.86413 0.00003 -0.00040 -0.00021 -0.00062 1.86351 A27 1.86452 0.00004 -0.00063 -0.00052 -0.00114 1.86338 A28 1.98345 0.00001 -0.00045 0.00002 -0.00044 1.98301 A29 1.89870 0.00015 -0.00353 -0.00007 -0.00360 1.89510 A30 1.96900 -0.00006 0.00369 0.00089 0.00459 1.97359 A31 1.87288 -0.00007 -0.00038 -0.00057 -0.00097 1.87191 A32 1.86535 0.00001 -0.00002 -0.00023 -0.00025 1.86510 A33 1.86884 -0.00004 0.00064 -0.00013 0.00052 1.86936 A34 1.89760 0.00020 -0.00179 0.00101 -0.00077 1.89683 A35 1.98635 -0.00008 0.00152 -0.00033 0.00118 1.98753 A36 1.96696 -0.00007 0.00009 -0.00019 -0.00010 1.96685 A37 1.87294 -0.00005 -0.00033 -0.00033 -0.00067 1.87227 A38 1.86919 -0.00006 0.00014 -0.00004 0.00011 1.86930 A39 1.86517 0.00005 0.00031 -0.00012 0.00018 1.86535 A40 1.98107 -0.00008 0.00122 -0.00001 0.00121 1.98228 A41 1.90361 0.00010 0.00029 0.00002 0.00031 1.90392 A42 1.96934 -0.00011 -0.00065 -0.00061 -0.00127 1.96808 A43 1.87413 -0.00001 -0.00072 -0.00033 -0.00104 1.87308 A44 1.86135 0.00009 -0.00019 0.00069 0.00050 1.86185 A45 1.86877 0.00000 -0.00003 0.00027 0.00024 1.86901 A46 3.14452 -0.00004 0.00182 -0.00054 0.00128 3.14580 A47 3.13889 0.00004 -0.00171 0.00037 -0.00135 3.13754 A48 3.14249 -0.00002 0.00133 0.00027 0.00160 3.14409 D1 -2.33064 0.00000 -0.00134 -0.00310 -0.00445 -2.33509 D2 2.35136 -0.00002 -0.00131 -0.00356 -0.00487 2.34649 D3 0.81366 -0.00004 0.00038 -0.00347 -0.00310 0.81056 D4 -0.79112 0.00000 -0.00264 -0.00383 -0.00647 -0.79760 D5 0.79129 0.00004 -0.01575 0.00093 -0.01482 0.77648 D6 -0.80989 0.00002 -0.01572 0.00048 -0.01524 -0.82513 D7 -2.34760 0.00000 -0.01403 0.00056 -0.01347 -2.36107 D8 2.33080 0.00004 -0.01705 0.00021 -0.01684 2.31396 D9 2.63829 0.00004 0.01835 0.00856 0.02691 2.66520 D10 0.54365 -0.00001 0.02037 0.00690 0.02726 0.57091 D11 -1.55065 0.00002 0.01989 0.00805 0.02796 -1.52269 D12 -0.51903 0.00002 0.00644 0.01170 0.01814 -0.50089 D13 -2.61367 -0.00002 0.00846 0.01004 0.01849 -2.59518 D14 1.57522 0.00000 0.00798 0.01119 0.01919 1.59441 D15 2.34667 0.00002 0.01474 0.01175 0.02649 2.37315 D16 0.27194 0.00001 0.01334 0.01168 0.02501 0.29696 D17 -1.81531 -0.00002 0.01537 0.01158 0.02696 -1.78835 D18 -0.79786 0.00006 0.01293 0.01229 0.02521 -0.77265 D19 -2.87258 0.00006 0.01152 0.01222 0.02374 -2.84884 D20 1.32335 0.00003 0.01356 0.01212 0.02568 1.34903 D21 -2.38842 -0.00006 0.01406 0.01068 0.02474 -2.36369 D22 1.82004 -0.00007 0.01266 0.01061 0.02326 1.84330 D23 -0.26721 -0.00010 0.01469 0.01051 0.02521 -0.24201 D24 0.79564 0.00007 0.01231 0.01233 0.02464 0.82028 D25 -1.27908 0.00007 0.01090 0.01226 0.02316 -1.25592 D26 2.91685 0.00004 0.01294 0.01216 0.02511 2.94196 D27 2.66691 -0.00001 0.02937 0.01708 0.04646 2.71338 D28 0.59159 0.00001 0.02922 0.01732 0.04654 0.63813 D29 -1.55158 0.00001 0.02831 0.01771 0.04601 -1.50557 D30 0.59606 0.00001 0.02702 0.01702 0.04406 0.64012 D31 -1.47926 0.00002 0.02687 0.01726 0.04414 -1.43512 D32 2.66076 0.00003 0.02596 0.01765 0.04360 2.70436 D33 -1.47975 0.00000 0.02885 0.01712 0.04597 -1.43379 D34 2.72811 0.00001 0.02869 0.01736 0.04605 2.77416 D35 0.58494 0.00002 0.02779 0.01775 0.04552 0.63046 D36 -1.31109 0.00000 0.02170 0.01093 0.03263 -1.27846 D37 2.87546 -0.00002 0.02246 0.00973 0.03219 2.90765 D38 0.78168 0.00000 0.02227 0.01079 0.03304 0.81472 D39 0.29014 0.00002 0.02171 0.01137 0.03308 0.32322 D40 -1.80649 0.00000 0.02247 0.01017 0.03264 -1.77385 D41 2.38291 0.00002 0.02227 0.01123 0.03349 2.41641 D42 1.82768 0.00004 0.01992 0.01132 0.03124 1.85891 D43 -0.26896 0.00002 0.02068 0.01012 0.03080 -0.23816 D44 -2.36274 0.00004 0.02048 0.01118 0.03165 -2.33109 D45 -2.85077 0.00000 0.02291 0.01169 0.03460 -2.81617 D46 1.33578 -0.00002 0.02367 0.01049 0.03416 1.36994 D47 -0.75800 0.00000 0.02347 0.01155 0.03501 -0.72299 D48 1.77771 -0.00001 -0.02426 -0.01235 -0.03662 1.74109 D49 -0.30744 -0.00003 -0.02103 -0.01160 -0.03263 -0.34007 D50 -2.37846 -0.00005 -0.02177 -0.01195 -0.03371 -2.41217 D51 0.22547 0.00006 -0.02772 -0.01149 -0.03922 0.18625 D52 -1.85969 0.00004 -0.02450 -0.01074 -0.03523 -1.89492 D53 2.35248 0.00003 -0.02523 -0.01109 -0.03631 2.31617 D54 -1.36893 0.00006 -0.02751 -0.01108 -0.03860 -1.40753 D55 2.82910 0.00004 -0.02428 -0.01033 -0.03461 2.79449 D56 0.75808 0.00002 -0.02502 -0.01068 -0.03569 0.72240 D57 -2.95857 -0.00005 -0.02517 -0.01219 -0.03738 -2.99595 D58 1.23946 -0.00007 -0.02195 -0.01144 -0.03339 1.20607 D59 -0.83156 -0.00008 -0.02268 -0.01179 -0.03446 -0.86602 D60 -2.76579 -0.00004 -0.03780 -0.02252 -0.06030 -2.82609 D61 1.44003 -0.00001 -0.03844 -0.02164 -0.06007 1.37997 D62 -0.63024 -0.00001 -0.03815 -0.02150 -0.05962 -0.68986 D63 1.44368 -0.00002 -0.03462 -0.02118 -0.05582 1.38786 D64 -0.63369 0.00000 -0.03527 -0.02031 -0.05559 -0.68927 D65 -2.70396 0.00000 -0.03497 -0.02016 -0.05514 -2.75910 D66 -0.62339 -0.00002 -0.03615 -0.02158 -0.05774 -0.68113 D67 -2.70075 0.00001 -0.03679 -0.02071 -0.05751 -2.75827 D68 1.51216 0.00000 -0.03650 -0.02056 -0.05706 1.45510 D69 0.32827 0.00001 0.01364 0.00553 0.01917 0.34744 D70 -1.75804 -0.00002 0.01433 0.00547 0.01980 -1.73824 D71 2.39774 0.00002 0.01269 0.00603 0.01873 2.41647 D72 -2.81040 -0.00004 0.01544 0.00500 0.02043 -2.78997 D73 1.38647 -0.00006 0.01614 0.00493 0.02106 1.40753 D74 -0.74094 -0.00002 0.01449 0.00549 0.01999 -0.72095 D75 -1.22118 0.00009 0.01435 0.00657 0.02092 -1.20026 D76 2.97569 0.00006 0.01505 0.00651 0.02155 2.99724 D77 0.84828 0.00010 0.01340 0.00707 0.02048 0.86877 D78 1.87790 -0.00005 0.01605 0.00491 0.02096 1.89886 D79 -0.20841 -0.00008 0.01675 0.00485 0.02159 -0.18682 D80 -2.33582 -0.00003 0.01510 0.00541 0.02052 -2.31530 D81 1.75798 0.00003 -0.01420 -0.00941 -0.02360 1.73438 D82 -0.33065 0.00002 -0.01428 -0.00901 -0.02328 -0.35392 D83 -2.40506 0.00001 -0.01402 -0.00898 -0.02300 -2.42806 D84 -2.97165 -0.00004 -0.01076 -0.01020 -0.02096 -2.99261 D85 1.22291 -0.00005 -0.01084 -0.00980 -0.02064 1.20227 D86 -0.85151 -0.00006 -0.01059 -0.00977 -0.02036 -0.87186 D87 -1.37856 -0.00003 -0.01095 -0.01068 -0.02164 -1.40020 D88 2.81600 -0.00005 -0.01103 -0.01028 -0.02131 2.79469 D89 0.74158 -0.00006 -0.01078 -0.01025 -0.02103 0.72055 D90 0.21251 0.00007 -0.01324 -0.00951 -0.02275 0.18976 D91 -1.87612 0.00006 -0.01332 -0.00910 -0.02242 -1.89854 D92 2.33265 0.00005 -0.01307 -0.00907 -0.02214 2.31051 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.066607 0.001800 NO RMS Displacement 0.015438 0.001200 NO Predicted change in Energy=-2.055323D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 04 09:47:12 2001, MaxMem= 6291456 cpu: 4.0 (Enter C:\G98W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.740795 -0.616405 0.618686 2 8 0 -2.206649 -0.044575 0.034453 3 1 0 -2.790791 0.516131 -0.511567 4 44 0 0.037042 0.001647 0.002062 5 7 0 -0.041718 2.207062 0.018874 6 7 0 2.207779 0.030879 -0.038523 7 7 0 -0.046651 -0.051763 -2.203757 8 7 0 0.025907 -2.205073 -0.022385 9 7 0 0.027059 0.058599 2.207417 10 1 0 0.631549 2.630173 0.668126 11 1 0 2.566049 0.317229 -0.956950 12 1 0 0.077580 0.867740 -2.642321 13 1 0 -0.894880 -2.525688 -0.343643 14 1 0 0.197801 -0.855118 2.642408 15 1 0 -0.977022 2.505792 0.318709 16 1 0 2.603337 -0.893591 0.168843 17 1 0 -0.968762 -0.402465 -2.487737 18 1 0 0.193761 -2.631526 0.895863 19 1 0 -0.891357 0.384150 2.530673 20 1 0 0.723445 -2.597538 -0.665249 21 1 0 0.727784 0.703139 2.591260 22 1 0 2.602038 0.682793 0.649658 23 1 0 0.133657 2.626585 -0.901125 24 1 0 0.654759 -0.676520 -2.618077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.976539 0.000000 3 H 1.600815 0.976602 0.000000 4 Ru 2.911802 2.244401 2.919786 0.000000 5 N 3.951804 3.123626 3.270782 2.206885 0.000000 6 N 5.033814 4.415676 5.044299 2.171313 3.130384 7 N 3.942513 3.110503 3.273578 2.208052 3.168974 8 N 3.254147 3.107296 3.946902 2.206883 4.412845 9 N 3.262010 3.117991 3.942397 2.206113 3.067628 10 H 4.681390 3.951100 4.192047 2.776010 1.026567 11 H 5.613991 4.887989 5.379003 2.723082 3.365137 12 H 4.558518 3.635264 3.590445 2.782898 2.981606 13 H 2.824684 2.831893 3.588223 2.715771 4.822678 14 H 3.576001 3.638653 4.556267 2.780525 4.039461 15 H 3.598471 2.845550 2.817422 2.720171 1.026613 16 H 5.370189 4.886190 5.616662 2.723075 4.078340 17 H 3.582699 2.832294 2.840573 2.715519 3.735255 18 H 3.570597 3.632673 4.560281 2.785147 4.923057 19 H 2.842046 2.853930 3.588941 2.720682 3.217767 20 H 4.192175 3.948754 4.697703 2.769876 4.913011 21 H 4.202771 3.963235 4.694984 2.770047 3.077513 22 H 5.498612 4.902144 5.518952 2.731766 3.116204 23 H 4.592307 3.672525 3.627419 2.777657 1.026233 24 H 4.691485 3.952585 4.210893 2.776079 3.969085 6 7 8 9 10 6 N 0.000000 7 N 3.126903 0.000000 8 N 3.124149 3.066005 0.000000 9 N 3.130583 4.413169 3.177456 0.000000 10 H 3.120927 3.987536 4.921708 3.057420 0.000000 11 H 1.026578 2.918370 3.699694 4.065289 3.425328 12 H 3.466677 1.026283 4.038429 4.917033 3.791056 13 H 4.031827 3.209334 1.026572 3.746520 5.471432 14 H 3.465890 4.918379 2.992165 1.026279 4.029042 15 H 4.049169 3.710728 4.828504 3.250254 1.650777 16 H 1.026699 3.655180 2.898223 3.420476 4.068678 17 H 4.034458 1.026609 3.211965 4.821691 4.660188 18 H 3.466662 4.039879 1.026264 2.997455 5.284790 19 H 4.041066 4.828910 3.750141 1.026629 3.291344 20 H 3.082955 3.072625 1.026578 3.973943 5.395859 21 H 3.091614 4.915466 3.972590 1.026539 2.724181 22 H 1.026657 3.961957 3.927832 3.073556 2.770461 23 H 3.432747 2.983773 4.912098 4.033479 1.646347 24 H 3.092958 1.026625 3.077262 4.921361 4.661962 11 12 13 14 15 11 H 0.000000 12 H 3.055490 0.000000 13 H 4.520659 4.212476 0.000000 14 H 4.465241 5.559771 3.591832 0.000000 15 H 4.355510 3.544446 5.075554 4.251529 0.000000 16 H 1.653749 4.169457 3.894086 3.450595 4.939356 17 H 3.918694 1.652921 3.018390 5.280545 4.041554 18 H 4.213766 4.977661 1.653093 2.491198 5.300554 19 H 4.911380 5.285127 4.090093 1.653643 3.066184 20 H 3.460657 4.041547 1.651536 3.775305 5.468431 21 H 4.014715 5.276383 4.655321 1.646713 3.364581 22 H 1.648066 4.152616 4.848653 3.480887 4.030201 23 H 3.354515 2.475569 5.283426 4.968199 1.654145 24 H 2.720278 1.648775 3.315699 5.283315 4.627583 16 17 18 19 20 16 H 0.000000 17 H 4.478673 0.000000 18 H 3.058600 4.215320 0.000000 19 H 4.407238 5.080275 3.597832 0.000000 20 H 2.670794 3.317133 1.648876 4.659611 0.000000 21 H 3.454758 5.467799 3.778829 1.651375 4.636738 22 H 1.648081 4.875617 4.104281 3.978845 4.002332 23 H 4.431229 3.592743 5.557024 4.225684 5.262599 24 H 3.407492 1.651640 4.047511 5.479519 2.740176 21 22 23 24 21 H 0.000000 22 H 2.698714 0.000000 23 H 4.031052 3.503735 0.000000 24 H 5.389432 4.039520 3.758985 0.000000 Stoichiometry H17N5ORu(2+) Framework group C1[X(H17N5ORu)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.171493 2.769719 -0.757147 2 8 0 0.139508 2.202562 0.037169 3 1 0 0.155650 2.753300 0.843506 4 44 0 -0.005020 -0.036843 -0.001738 5 7 0 -1.585415 0.072092 1.534760 6 7 0 -0.127344 -2.204303 -0.043644 7 7 0 1.578168 -0.112678 1.535551 8 7 0 1.587012 -0.056689 -1.529930 9 7 0 -1.584810 0.132431 -1.532275 10 1 0 -2.380828 -0.547095 1.340427 11 1 0 0.288183 -2.623860 0.796100 12 1 0 1.220957 -0.255945 2.486935 13 1 0 2.095102 0.834294 -1.487006 14 1 0 -1.246872 -0.018667 -2.489467 15 1 0 -1.951945 1.030404 1.569822 16 1 0 0.363748 -2.596123 -0.855689 17 1 0 2.081774 0.781908 1.530900 18 1 0 1.240100 -0.163715 -2.489834 19 1 0 -1.987837 1.075939 -1.495814 20 1 0 2.274131 -0.803775 -1.376329 21 1 0 -2.354529 -0.530293 -1.383575 22 1 0 -1.096484 -2.539402 -0.093667 23 1 0 -1.252860 -0.163411 2.476620 24 1 0 2.271208 -0.850266 1.363451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3919493 1.3890389 1.3490604 Isotopes: H-1,O-16,H-1,Ru-102,N-14,N-14,N-14,N-14,N-14,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Leave Link 202 at Wed Jul 04 09:47:13 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions 264 primitive gaussians 37 alpha electrons 37 beta electrons nuclear repulsion energy 511.3084666575 Hartrees. Leave Link 301 at Wed Jul 04 09:47:15 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l302.exe) One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2612 LenP2D= 11116. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-04 NBFU= 110 Leave Link 302 at Wed Jul 04 09:47:35 2001, MaxMem= 6291456 cpu: 19.0 (Enter C:\G98W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 04 09:47:36 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Wed Jul 04 09:47:38 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l502.exe) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000 ScaDFX= 0.8000 0.7200 1.0000 0.8100 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Virtual orbitals will be shifted by 0.100 hartree. Integral symmetry usage will be decided dynamically. IEnd= 52099 IEndB= 52099 NGot= 6291456 MDV= 6262214 LenX= 6262214 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. No pruned grid is available for atomic number 44. E=-0.963995102192709D+03 DIIS: error= 5.98D-03 at cycle 1. T= 231. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=9.97D-04 MaxDP=2.42D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 9.96D-04 CP: 9.99D-01 E=-0.964002172838326D+03 Delta-E= -0.007070645617 DIIS: error= 1.54D-03 at cycle 2. T= 177. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.24D-04 MaxDP=8.98D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.49D-04 CP: 9.99D-01 1.17D+00 E=-0.964002455516960D+03 Delta-E= -0.000282678634 DIIS: error= 9.87D-04 at cycle 3. Coeff:-0.556D-01-0.944D+00 RMSDP=1.43D-04 MaxDP=5.65D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.07D-05 CP: 9.99D-01 1.26D+00 1.54D+00 E=-0.964002556694898D+03 Delta-E= -0.000101177938 DIIS: error= 6.53D-04 at cycle 4. Coeff: 0.293D+00-0.426D+00-0.867D+00 RMSDP=1.12D-04 MaxDP=4.52D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.17D-05 CP: 9.99D-01 1.33D+00 2.07D+00 1.33D+00 E=-0.964002611347528D+03 Delta-E= -0.000054652630 DIIS: error= 3.94D-04 at cycle 5. Coeff:-0.140D-02 0.379D+00 0.228D+00-0.161D+01 RMSDP=9.66D-05 MaxDP=3.98D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.14D-05 CP: 9.99D-01 1.39D+00 2.53D+00 1.80D+00 1.52D+00 E=-0.964002635402169D+03 Delta-E= -0.000024054641 DIIS: error= 1.68D-04 at cycle 6. Coeff:-0.482D-01 0.304D+00 0.280D+00-0.798D+00-0.738D+00 RMSDP=4.63D-05 MaxDP=1.80D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.71D-06 CP: 9.99D-01 1.42D+00 2.74D+00 2.06D+00 1.85D+00 CP: 1.13D+00 E=-0.964002640424394D+03 Delta-E= -0.000005022225 DIIS: error= 6.80D-05 at cycle 7. Coeff:-0.275D-01 0.835D-01 0.107D+00-0.129D-01-0.290D+00-0.860D+00 RMSDP=2.08D-05 MaxDP=7.86D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.27D-06 CP: 9.99D-01 1.43D+00 2.83D+00 2.18D+00 2.03D+00 CP: 1.26D+00 1.12D+00 E=-0.964002641306554D+03 Delta-E= -0.000000882159 DIIS: error= 2.49D-05 at cycle 8. Coeff: 0.419D-02-0.183D-01-0.157D-01 0.744D-01 0.755D-01 0.162D+00 Coeff:-0.128D+01 RMSDP=8.12D-06 MaxDP=2.95D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.01D-07 CP: 9.99D-01 1.43D+00 2.86D+00 2.22D+00 2.10D+00 CP: 1.34D+00 1.27D+00 1.44D+00 E=-0.964002641428392D+03 Delta-E= -0.000000121839 DIIS: error= 8.97D-06 at cycle 9. Coeff: 0.603D-02-0.204D-01-0.215D-01 0.434D-01 0.852D-01 0.203D+00 Coeff:-0.576D+00-0.720D+00 RMSDP=3.00D-06 MaxDP=1.07D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.24D-07 CP: 9.99D-01 1.43D+00 2.88D+00 2.24D+00 2.12D+00 CP: 1.36D+00 1.35D+00 1.68D+00 1.23D+00 E=-0.964002641445354D+03 Delta-E= -0.000000016962 DIIS: error= 3.26D-06 at cycle 10. Coeff: 0.207D-02-0.578D-02-0.661D-02 0.429D-02 0.280D-01 0.621D-01 Coeff: 0.431D-01-0.252D+00-0.875D+00 RMSDP=1.12D-06 MaxDP=3.91D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.45D-07 CP: 9.99D-01 1.43D+00 2.88D+00 2.24D+00 2.13D+00 CP: 1.36D+00 1.39D+00 1.81D+00 1.37D+00 1.13D+00 E=-0.964002641447723D+03 Delta-E= -0.000000002368 DIIS: error= 1.18D-06 at cycle 11. Coeff:-0.150D-03 0.697D-03 0.724D-03-0.298D-02-0.217D-02-0.688D-02 Coeff: 0.785D-01 0.370D-01-0.522D-02-0.110D+01 RMSDP=4.05D-07 MaxDP=1.40D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.45D-08 CP: 9.99D-01 1.43D+00 2.88D+00 2.24D+00 2.13D+00 CP: 1.37D+00 1.40D+00 1.85D+00 1.47D+00 1.29D+00 CP: 1.35D+00 E=-0.964002641448010D+03 Delta-E= -0.000000000288 DIIS: error= 4.29D-07 at cycle 12. Coeff:-0.354D-03 0.116D-02 0.125D-02-0.242D-02-0.499D-02-0.120D-01 Coeff: 0.482D-01 0.613D-01 0.116D+00-0.628D+00-0.580D+00 RMSDP=1.47D-07 MaxDP=5.02D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.07D-08 CP: 9.99D-01 1.43D+00 2.88D+00 2.25D+00 2.14D+00 CP: 1.37D+00 1.40D+00 1.87D+00 1.50D+00 1.37D+00 CP: 1.55D+00 1.11D+00 E=-0.964002641448434D+03 Delta-E= -0.000000000424 DIIS: error= 1.59D-07 at cycle 13. Coeff:-0.521D-04 0.113D-03 0.101D-03 0.103D-03-0.956D-03-0.113D-02 Coeff:-0.379D-02 0.115D-01 0.358D-01 0.119D+00 0.186D-01-0.118D+01 RMSDP=5.71D-08 MaxDP=1.86D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.00D-09 CP: 9.99D-01 1.44D+00 2.88D+00 2.25D+00 2.14D+00 CP: 1.37D+00 1.41D+00 1.88D+00 1.52D+00 1.40D+00 CP: 1.67D+00 1.32D+00 1.33D+00 E=-0.964002641448492D+03 Delta-E= -0.000000000057 DIIS: error= 5.91D-08 at cycle 14. Coeff: 0.161D-04-0.766D-04-0.942D-04 0.269D-03 0.148D-03 0.682D-03 Coeff:-0.563D-02-0.940D-03 0.306D-02 0.114D+00 0.552D-01-0.210D+00 Coeff:-0.957D+00 RMSDP=2.21D-08 MaxDP=6.75D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 2.71D-09 CP: 9.99D-01 1.44D+00 2.88D+00 2.25D+00 2.14D+00 CP: 1.37D+00 1.41D+00 1.89D+00 1.52D+00 1.42D+00 CP: 1.72D+00 1.43D+00 1.55D+00 1.51D+00 E=-0.964002641448817D+03 Delta-E= -0.000000000326 DIIS: error= 2.21D-08 at cycle 15. Coeff: 0.271D-04-0.883D-04-0.943D-04 0.147D-03 0.403D-03 0.762D-03 Coeff:-0.259D-02-0.411D-02-0.859D-02 0.440D-01 0.312D-01 0.253D+00 Coeff:-0.520D+00-0.794D+00 RMSDP=9.26D-09 MaxDP=2.51D-07 SCF Done: E(RB+HF-LYP) = -452.694174791 A.U. after 15 cycles Convg = 0.9264D-08 -V/T = 2.1630 S**2 = 0.0000 KE= 3.892320242726D+02 PE=-2.035946548837D+03 EE= 6.827118831157D+02 Leave Link 502 at Wed Jul 04 11:00:20 2001, MaxMem= 6291456 cpu: 4361.0 (Enter C:\G98W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2612 LenP2D= 11116. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 04 11:00:47 2001, MaxMem= 6291456 cpu: 26.0 (Enter C:\G98W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 04 11:00:48 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. No pruned grid is available for atomic number 44. Leave Link 703 at Wed Jul 04 11:14:36 2001, MaxMem= 6291456 cpu: 827.0 (Enter C:\G98W\l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000026939 -0.000307078 0.000274060 2 8 0.000256944 0.000216868 0.000359732 3 1 0.000068007 0.000267297 -0.000429125 4 44 0.000902807 -0.000220295 -0.000542645 5 7 -0.000341204 0.000302894 0.000035811 6 7 0.000314144 0.000044028 0.000048293 7 7 -0.000421802 0.000019588 0.000035723 8 7 -0.000368118 0.000069232 0.000055405 9 7 -0.000101254 0.000004909 0.000382979 10 1 0.000014180 -0.000414642 -0.000050281 11 1 -0.000069564 -0.000020048 0.000097778 12 1 0.000057779 -0.000016370 -0.000004087 13 1 0.000024856 -0.000219586 0.000000968 14 1 0.000025847 -0.000023765 -0.000141010 15 1 0.000047931 0.000155249 0.000005915 16 1 -0.000038359 0.000186948 -0.000007114 17 1 0.000025610 0.000012087 -0.000166963 18 1 0.000079886 0.000116435 0.000057991 19 1 -0.000010438 0.000021466 -0.000003965 20 1 -0.000060664 -0.000063059 0.000027780 21 1 -0.000106942 -0.000141715 -0.000141181 22 1 -0.000216575 0.000011122 0.000016887 23 1 -0.000048602 -0.000021827 0.000004494 24 1 -0.000007531 0.000020263 0.000082556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902807 RMS 0.000208134 Leave Link 716 at Wed Jul 04 11:14:36 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000530029 RMS 0.000126577 Search for a local minimum. Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 3 5 6 7 8 10 9 Trust test=-1.74D+00 RLast= 3.15D-01 DXMaxT set to 2.12D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.93887. Iteration 1 RMS(Cart)= 0.01449394 RMS(Int)= 0.00019575 Iteration 2 RMS(Cart)= 0.00020109 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84539 0.00036 0.00049 0.00000 0.00049 1.84588 R2 1.84551 0.00035 0.00046 0.00000 0.00046 1.84597 R3 4.24130 -0.00030 0.00010 0.00000 0.00010 4.24140 R4 4.17041 0.00003 -0.00022 0.00000 -0.00022 4.17019 R5 4.10319 -0.00001 0.00077 0.00000 0.00077 4.10396 R6 4.17261 0.00007 -0.00041 0.00000 -0.00041 4.17220 R7 4.17040 0.00010 0.00055 0.00000 0.00055 4.17095 R8 4.16895 0.00009 0.00012 0.00000 0.00012 4.16907 R9 1.93993 -0.00019 -0.00016 0.00000 -0.00016 1.93977 R10 1.94002 0.00000 -0.00010 0.00000 -0.00010 1.93992 R11 1.93930 -0.00002 -0.00013 0.00000 -0.00013 1.93917 R12 1.93995 -0.00012 0.00007 0.00000 0.00007 1.94002 R13 1.94018 -0.00018 0.00000 0.00000 0.00000 1.94018 R14 1.94010 -0.00006 -0.00020 0.00000 -0.00020 1.93990 R15 1.93939 -0.00001 0.00011 0.00000 0.00011 1.93950 R16 1.94001 0.00002 -0.00008 0.00000 -0.00008 1.93992 R17 1.94004 -0.00005 -0.00011 0.00000 -0.00011 1.93993 R18 1.93994 0.00004 -0.00003 0.00000 -0.00003 1.93991 R19 1.93936 0.00002 0.00007 0.00000 0.00007 1.93943 R20 1.93995 -0.00003 -0.00010 0.00000 -0.00010 1.93985 R21 1.93939 -0.00004 -0.00018 0.00000 -0.00018 1.93921 R22 1.94005 0.00002 -0.00003 0.00000 -0.00003 1.94001 R23 1.93988 -0.00022 -0.00008 0.00000 -0.00008 1.93979 A1 1.92146 0.00034 0.00048 0.00000 0.00048 1.92195 A2 2.17426 -0.00003 0.00354 0.00000 0.00354 2.17780 A3 2.18714 -0.00031 -0.00385 0.00000 -0.00385 2.18329 A4 1.55559 -0.00017 -0.00250 0.00000 -0.00250 1.55309 A5 1.54682 -0.00006 0.00171 0.00000 0.00171 1.54853 A6 1.54532 -0.00002 0.00081 0.00000 0.00081 1.54612 A7 1.55238 -0.00014 -0.00179 0.00000 -0.00179 1.55058 A8 1.59317 -0.00007 0.00061 0.00000 0.00061 1.59377 A9 1.60123 0.00000 -0.00043 0.00000 -0.00043 1.60081 A10 1.53721 0.00005 0.00182 0.00000 0.00182 1.53904 A11 1.59034 0.00020 -0.00045 0.00000 -0.00045 1.58989 A12 1.58910 0.00027 0.00110 0.00000 0.00110 1.59020 A13 1.59366 0.00000 0.00052 0.00000 0.00052 1.59418 A14 1.53534 0.00013 0.00172 0.00000 0.00172 1.53706 A15 1.60767 -0.00020 -0.00319 0.00000 -0.00319 1.60448 A16 1.97501 -0.00053 -0.00211 0.00000 -0.00211 1.97290 A17 1.90237 0.00030 -0.00003 0.00000 -0.00003 1.90234 A18 1.97752 0.00004 0.00126 0.00000 0.00126 1.97877 A19 1.86802 0.00011 -0.00003 0.00000 -0.00003 1.86798 A20 1.86127 0.00022 0.00016 0.00000 0.00016 1.86144 A21 1.87399 -0.00013 0.00082 0.00000 0.00082 1.87481 A22 1.94914 0.00001 -0.00041 0.00000 -0.00041 1.94873 A23 1.94902 0.00010 0.00038 0.00000 0.00038 1.94940 A24 1.96053 -0.00028 -0.00122 0.00000 -0.00122 1.95931 A25 1.87276 -0.00004 -0.00031 0.00000 -0.00031 1.87246 A26 1.86351 0.00014 0.00058 0.00000 0.00058 1.86409 A27 1.86338 0.00009 0.00107 0.00000 0.00107 1.86445 A28 1.98301 -0.00002 0.00041 0.00000 0.00041 1.98342 A29 1.89510 0.00026 0.00338 0.00000 0.00338 1.89848 A30 1.97359 -0.00014 -0.00431 0.00000 -0.00431 1.96928 A31 1.87191 -0.00009 0.00091 0.00000 0.00091 1.87282 A32 1.86510 0.00004 0.00023 0.00000 0.00023 1.86533 A33 1.86936 -0.00005 -0.00049 0.00000 -0.00049 1.86887 A34 1.89683 0.00031 0.00073 0.00000 0.00073 1.89755 A35 1.98753 -0.00025 -0.00111 0.00000 -0.00111 1.98642 A36 1.96685 0.00009 0.00009 0.00000 0.00009 1.96695 A37 1.87227 -0.00002 0.00063 0.00000 0.00063 1.87290 A38 1.86930 -0.00019 -0.00010 0.00000 -0.00010 1.86920 A39 1.86535 0.00004 -0.00017 0.00000 -0.00017 1.86518 A40 1.98228 -0.00017 -0.00114 0.00000 -0.00114 1.98115 A41 1.90392 0.00004 -0.00029 0.00000 -0.00029 1.90363 A42 1.96808 -0.00006 0.00119 0.00000 0.00119 1.96926 A43 1.87308 0.00009 0.00098 0.00000 0.00098 1.87406 A44 1.86185 0.00010 -0.00047 0.00000 -0.00047 1.86138 A45 1.86901 0.00002 -0.00023 0.00000 -0.00023 1.86879 A46 3.14580 -0.00014 -0.00120 0.00000 -0.00120 3.14460 A47 3.13754 0.00014 0.00126 0.00000 0.00126 3.13881 A48 3.14409 -0.00006 -0.00150 0.00000 -0.00150 3.14259 D1 -2.33509 -0.00002 0.00418 0.00000 0.00418 -2.33091 D2 2.34649 -0.00003 0.00457 0.00000 0.00457 2.35107 D3 0.81056 -0.00016 0.00291 0.00000 0.00291 0.81347 D4 -0.79760 0.00004 0.00608 0.00000 0.00608 -0.79152 D5 0.77648 0.00009 0.01391 0.00000 0.01391 0.79039 D6 -0.82513 0.00009 0.01431 0.00000 0.01431 -0.81082 D7 -2.36107 -0.00005 0.01265 0.00000 0.01265 -2.34842 D8 2.31396 0.00015 0.01581 0.00000 0.01581 2.32977 D9 2.66520 0.00011 -0.02527 0.00000 -0.02527 2.63993 D10 0.57091 -0.00001 -0.02560 0.00000 -0.02560 0.54531 D11 -1.52269 0.00003 -0.02625 0.00000 -0.02626 -1.54894 D12 -0.50089 0.00003 -0.01703 0.00000 -0.01703 -0.51792 D13 -2.59518 -0.00008 -0.01736 0.00000 -0.01736 -2.61254 D14 1.59441 -0.00005 -0.01802 0.00000 -0.01802 1.57639 D15 2.37315 -0.00001 -0.02487 0.00000 -0.02487 2.34828 D16 0.29696 -0.00002 -0.02349 0.00000 -0.02349 0.27347 D17 -1.78835 -0.00009 -0.02531 0.00000 -0.02531 -1.81366 D18 -0.77265 0.00013 -0.02367 0.00000 -0.02367 -0.79632 D19 -2.84884 0.00012 -0.02229 0.00000 -0.02229 -2.87113 D20 1.34903 0.00005 -0.02411 0.00000 -0.02411 1.32492 D21 -2.36369 -0.00007 -0.02323 0.00000 -0.02323 -2.38691 D22 1.84330 -0.00008 -0.02184 0.00000 -0.02184 1.82146 D23 -0.24201 -0.00015 -0.02367 0.00000 -0.02367 -0.26567 D24 0.82028 0.00013 -0.02313 0.00000 -0.02313 0.79715 D25 -1.25592 0.00012 -0.02174 0.00000 -0.02174 -1.27766 D26 2.94196 0.00005 -0.02357 0.00000 -0.02357 2.91839 D27 2.71338 -0.00004 -0.04362 0.00000 -0.04362 2.66975 D28 0.63813 -0.00001 -0.04370 0.00000 -0.04370 0.59443 D29 -1.50557 0.00001 -0.04320 0.00000 -0.04320 -1.54876 D30 0.64012 0.00000 -0.04136 0.00000 -0.04136 0.59876 D31 -1.43512 0.00004 -0.04144 0.00000 -0.04144 -1.47656 D32 2.70436 0.00006 -0.04094 0.00000 -0.04094 2.66342 D33 -1.43379 -0.00004 -0.04316 0.00000 -0.04316 -1.47694 D34 2.77416 -0.00001 -0.04323 0.00000 -0.04323 2.73092 D35 0.63046 0.00001 -0.04273 0.00000 -0.04273 0.58773 D36 -1.27846 -0.00002 -0.03064 0.00000 -0.03064 -1.30909 D37 2.90765 -0.00005 -0.03022 0.00000 -0.03022 2.87743 D38 0.81472 -0.00003 -0.03102 0.00000 -0.03102 0.78370 D39 0.32322 -0.00001 -0.03106 0.00000 -0.03106 0.29216 D40 -1.77385 -0.00004 -0.03065 0.00000 -0.03065 -1.80450 D41 2.41641 -0.00002 -0.03144 0.00000 -0.03144 2.38496 D42 1.85891 0.00012 -0.02933 0.00000 -0.02933 1.82958 D43 -0.23816 0.00010 -0.02892 0.00000 -0.02892 -0.26708 D44 -2.33109 0.00011 -0.02971 0.00000 -0.02971 -2.36080 D45 -2.81617 -0.00007 -0.03249 0.00000 -0.03249 -2.84865 D46 1.36994 -0.00009 -0.03207 0.00000 -0.03207 1.33787 D47 -0.72299 -0.00008 -0.03287 0.00000 -0.03287 -0.75586 D48 1.74109 -0.00005 0.03438 0.00000 0.03438 1.77548 D49 -0.34007 -0.00010 0.03064 0.00000 0.03064 -0.30944 D50 -2.41217 -0.00012 0.03165 0.00000 0.03165 -2.38052 D51 0.18625 0.00013 0.03682 0.00000 0.03682 0.22307 D52 -1.89492 0.00007 0.03308 0.00000 0.03308 -1.86184 D53 2.31617 0.00005 0.03409 0.00000 0.03409 2.35026 D54 -1.40753 0.00019 0.03624 0.00000 0.03624 -1.37129 D55 2.79449 0.00014 0.03249 0.00000 0.03249 2.82698 D56 0.72240 0.00012 0.03351 0.00000 0.03350 0.75590 D57 -2.99595 -0.00007 0.03509 0.00000 0.03509 -2.96086 D58 1.20607 -0.00012 0.03135 0.00000 0.03135 1.23742 D59 -0.86602 -0.00015 0.03236 0.00000 0.03236 -0.83366 D60 -2.82609 -0.00001 0.05661 0.00000 0.05661 -2.76948 D61 1.37997 0.00002 0.05640 0.00000 0.05639 1.43636 D62 -0.68986 0.00000 0.05598 0.00000 0.05597 -0.63388 D63 1.38786 -0.00002 0.05241 0.00000 0.05241 1.44027 D64 -0.68927 0.00001 0.05219 0.00000 0.05219 -0.63708 D65 -2.75910 -0.00001 0.05177 0.00000 0.05177 -2.70733 D66 -0.68113 -0.00001 0.05421 0.00000 0.05421 -0.62692 D67 -2.75827 0.00002 0.05400 0.00000 0.05400 -2.70427 D68 1.45510 0.00000 0.05358 0.00000 0.05358 1.50867 D69 0.34744 0.00004 -0.01800 0.00000 -0.01800 0.32945 D70 -1.73824 0.00001 -0.01859 0.00000 -0.01859 -1.75683 D71 2.41647 0.00007 -0.01758 0.00000 -0.01758 2.39888 D72 -2.78997 -0.00009 -0.01918 0.00000 -0.01918 -2.80915 D73 1.40753 -0.00013 -0.01978 0.00000 -0.01978 1.38776 D74 -0.72095 -0.00006 -0.01877 0.00000 -0.01877 -0.73971 D75 -1.20026 0.00010 -0.01964 0.00000 -0.01964 -1.21990 D76 2.99724 0.00007 -0.02024 0.00000 -0.02024 2.97701 D77 0.86877 0.00013 -0.01923 0.00000 -0.01923 0.84954 D78 1.89886 -0.00010 -0.01968 0.00000 -0.01968 1.87918 D79 -0.18682 -0.00013 -0.02027 0.00000 -0.02027 -0.20709 D80 -2.31530 -0.00007 -0.01927 0.00000 -0.01927 -2.33457 D81 1.73438 0.00012 0.02216 0.00000 0.02216 1.75654 D82 -0.35392 0.00009 0.02186 0.00000 0.02186 -0.33207 D83 -2.42806 0.00007 0.02159 0.00000 0.02159 -2.40647 D84 -2.99261 -0.00005 0.01968 0.00000 0.01968 -2.97293 D85 1.20227 -0.00008 0.01938 0.00000 0.01938 1.22165 D86 -0.87186 -0.00010 0.01911 0.00000 0.01911 -0.85275 D87 -1.40020 -0.00012 0.02031 0.00000 0.02031 -1.37988 D88 2.79469 -0.00015 0.02001 0.00000 0.02001 2.81470 D89 0.72055 -0.00017 0.01974 0.00000 0.01974 0.74030 D90 0.18976 0.00014 0.02136 0.00000 0.02136 0.21112 D91 -1.89854 0.00011 0.02105 0.00000 0.02105 -1.87749 D92 2.31051 0.00009 0.02079 0.00000 0.02079 2.33130 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.062547 0.001800 NO RMS Displacement 0.014494 0.001200 NO Predicted change in Energy=-2.160364D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 04 11:14:41 2001, MaxMem= 6291456 cpu: 4.0 (Enter C:\G98W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.742899 -0.609660 0.623667 2 8 0 -2.206108 -0.041666 0.037685 3 1 0 -2.787697 0.513965 -0.516623 4 44 0 0.037623 0.002094 0.001357 5 7 0 -0.044179 2.207271 0.019624 6 7 0 2.208721 0.033049 -0.040418 7 7 0 -0.046253 -0.049040 -2.204292 8 7 0 0.025824 -2.204930 -0.021544 9 7 0 0.027728 0.053556 2.206911 10 1 0 0.614019 2.628185 0.685412 11 1 0 2.566121 0.292254 -0.967246 12 1 0 0.110755 0.865219 -2.643446 13 1 0 -0.900911 -2.526356 -0.324311 14 1 0 0.218012 -0.857796 2.638520 15 1 0 -0.986100 2.504404 0.299490 16 1 0 2.605914 -0.884204 0.194101 17 1 0 -0.977855 -0.370115 -2.492152 18 1 0 0.212375 -2.629832 0.893855 19 1 0 -0.897137 0.359218 2.531140 20 1 0 0.710720 -2.597921 -0.677465 21 1 0 0.714936 0.711076 2.593051 22 1 0 2.600963 0.706353 0.627876 23 1 0 0.152130 2.629556 -0.894791 24 1 0 0.636033 -0.697514 -2.613930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.976799 0.000000 3 H 1.601499 0.976845 0.000000 4 Ru 2.914244 2.244453 2.917662 0.000000 5 N 3.947538 3.119613 3.268293 2.206770 0.000000 6 N 5.037125 4.416152 5.042048 2.171720 3.131518 7 N 3.947600 3.113116 3.268137 2.207835 3.168083 8 N 3.259910 3.108817 3.943779 2.207174 4.412949 9 N 3.259278 3.115226 3.944139 2.206176 3.070486 10 H 4.664370 3.937102 4.181685 2.774260 1.026482 11 H 5.615171 4.888309 5.377321 2.723175 3.384504 12 H 4.581772 3.657698 3.612171 2.783041 2.986144 13 H 2.822288 2.829888 3.583363 2.716608 4.822811 14 H 3.590014 3.647846 4.568473 2.779673 4.040049 15 H 3.590102 2.835390 2.806001 2.720010 1.026561 16 H 5.373053 4.887729 5.617031 2.723745 4.075617 17 H 3.589024 2.831353 2.821319 2.717962 3.718022 18 H 3.589950 3.644269 4.568735 2.784623 4.922161 19 H 2.825600 2.844545 3.589849 2.720500 3.232731 20 H 4.192090 3.943827 4.684936 2.770187 4.913825 21 H 4.192784 3.953355 4.688001 2.770972 3.072032 22 H 5.503523 4.900591 5.512217 2.731156 3.101532 23 H 4.602111 3.683236 3.641609 2.778444 1.026166 24 H 4.680485 3.941949 4.193841 2.772593 3.979457 6 7 8 9 10 6 N 0.000000 7 N 3.126340 0.000000 8 N 3.126331 3.068786 0.000000 9 N 3.131714 4.413016 3.172818 0.000000 10 H 3.131235 3.994231 4.919834 3.047526 0.000000 11 H 1.026612 2.910543 3.685566 4.071325 3.463893 12 H 3.445247 1.026341 4.038242 4.918501 3.800345 13 H 4.037444 3.225192 1.026557 3.731675 5.466612 14 H 3.454451 4.916986 2.987917 1.026186 4.015410 15 H 4.053395 3.697609 4.827513 3.266919 1.650647 16 H 1.026701 3.672026 2.906490 3.402622 4.067666 17 H 4.040768 1.026564 3.236946 4.824094 4.649815 18 H 3.456761 4.040531 1.026303 2.993122 5.277453 19 H 4.045448 4.828561 3.734021 1.026611 3.292190 20 H 3.093839 3.066106 1.026527 3.976987 5.401756 21 H 3.102624 4.916471 3.976691 1.026494 2.706396 22 H 1.026551 3.949626 3.940642 3.088856 2.764904 23 H 3.420727 2.988148 4.914344 4.033833 1.646325 24 H 3.103231 1.026565 3.060249 4.916772 4.684701 11 12 13 14 15 11 H 0.000000 12 H 3.027666 0.000000 13 H 4.514226 4.231386 0.000000 14 H 4.453962 5.556928 3.579728 0.000000 15 H 4.372242 3.542724 5.070003 4.269115 0.000000 16 H 1.653591 4.163889 3.906819 3.417302 4.939265 17 H 3.914567 1.653484 3.058566 5.290721 4.007018 18 H 4.188366 4.973752 1.653493 2.486765 5.305657 19 H 4.923144 5.296057 4.059576 1.654151 3.096772 20 H 3.446679 4.027205 1.651422 3.777109 5.465104 21 H 4.034602 5.273490 4.647895 1.646317 3.371939 22 H 1.648364 4.114355 4.860060 3.488224 4.025896 23 H 3.360890 2.484430 5.293181 4.964903 1.654550 24 H 2.723317 1.648916 3.308959 5.271496 4.622944 16 17 18 19 20 16 H 0.000000 17 H 4.508174 0.000000 18 H 3.043994 4.241227 0.000000 19 H 4.390810 5.076603 3.584152 0.000000 20 H 2.699669 3.332791 1.648760 4.650271 0.000000 21 H 3.446110 5.467522 3.781733 1.651186 4.652499 22 H 1.648653 4.868397 4.111719 3.997452 4.024321 23 H 4.421906 3.581404 5.555542 4.241745 5.261727 24 H 3.435160 1.651258 4.027145 5.471658 2.714226 21 22 23 24 21 H 0.000000 22 H 2.723791 0.000000 23 H 4.020244 3.466123 0.000000 24 H 5.394720 4.042413 3.776109 0.000000 Stoichiometry H17N5ORu(2+) Framework group C1[X(H17N5ORu)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000797 2.783911 -0.731159 2 8 0 0.007180 2.206165 0.056435 3 1 0 0.002050 2.746956 0.869913 4 44 0 -0.002334 -0.037519 -0.001541 5 7 0 -1.584616 -0.031466 1.536698 6 7 0 0.001218 -2.208424 -0.060923 7 7 0 1.583465 -0.034774 1.534614 8 7 0 1.584678 0.049798 -1.533007 9 7 0 -1.588137 0.053370 -1.532613 10 1 0 -2.353003 -0.678384 1.325171 11 1 0 0.467111 -2.609119 0.761464 12 1 0 1.240910 -0.239706 2.480148 13 1 0 2.027730 0.975085 -1.496009 14 1 0 -1.242953 -0.088920 -2.488468 15 1 0 -1.991057 0.909446 1.594294 16 1 0 0.488682 -2.564547 -0.891386 17 1 0 2.015805 0.895921 1.561509 18 1 0 1.243810 -0.087442 -2.491271 19 1 0 -2.031840 0.978619 -1.501437 20 1 0 2.323936 -0.645223 -1.377440 21 1 0 -2.328560 -0.641206 -1.380860 22 1 0 -0.948115 -2.598374 -0.083594 23 1 0 -1.243238 -0.276459 2.472891 24 1 0 2.331584 -0.709100 1.336023 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3916240 1.3881288 1.3500807 Isotopes: H-1,O-16,H-1,Ru-102,N-14,N-14,N-14,N-14,N-14,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Leave Link 202 at Wed Jul 04 11:14:42 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions 264 primitive gaussians 37 alpha electrons 37 beta electrons nuclear repulsion energy 511.2986712901 Hartrees. Leave Link 301 at Wed Jul 04 11:14:44 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l302.exe) One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2612 LenP2D= 11117. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-04 NBFU= 110 Leave Link 302 at Wed Jul 04 11:15:03 2001, MaxMem= 6291456 cpu: 18.0 (Enter C:\G98W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 04 11:15:05 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Wed Jul 04 11:15:06 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l502.exe) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000 ScaDFX= 0.8000 0.7200 1.0000 0.8100 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Virtual orbitals will be shifted by 0.100 hartree. Integral symmetry usage will be decided dynamically. IEnd= 52099 IEndB= 52099 NGot= 6291456 MDV= 6262214 LenX= 6262214 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. No pruned grid is available for atomic number 44. E=-0.963986323567447D+03 DIIS: error= 5.58D-03 at cycle 1. T= 218. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=9.29D-04 MaxDP=2.24D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 9.29D-04 CP: 9.99D-01 E=-0.963992473772180D+03 Delta-E= -0.006150204733 DIIS: error= 1.44D-03 at cycle 2. T= 165. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=2.09D-04 MaxDP=8.39D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.38D-04 CP: 9.99D-01 1.17D+00 E=-0.963992719275867D+03 Delta-E= -0.000245503687 DIIS: error= 9.18D-04 at cycle 3. Coeff:-0.565D-01-0.944D+00 RMSDP=1.33D-04 MaxDP=5.35D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.39D-05 CP: 9.99D-01 1.26D+00 1.55D+00 E=-0.963992806789151D+03 Delta-E= -0.000087513285 DIIS: error= 6.11D-04 at cycle 4. Coeff: 0.293D+00-0.461D+00-0.832D+00 RMSDP=1.02D-04 MaxDP=4.21D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.76D-05 CP: 9.99D-01 1.33D+00 2.07D+00 1.37D+00 E=-0.963992854188929D+03 Delta-E= -0.000047399777 DIIS: error= 3.71D-04 at cycle 5. Coeff: 0.155D-01 0.351D+00 0.178D+00-0.154D+01 RMSDP=8.90D-05 MaxDP=3.73D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 9.99D-01 1.39D+00 2.52D+00 1.83D+00 1.58D+00 E=-0.963992875152288D+03 Delta-E= -0.000020963359 DIIS: error= 1.64D-04 at cycle 6. Coeff:-0.481D-01 0.315D+00 0.274D+00-0.794D+00-0.746D+00 RMSDP=4.49D-05 MaxDP=1.79D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 6.66D-06 CP: 9.99D-01 1.42D+00 2.74D+00 2.11D+00 1.90D+00 CP: 1.01D+00 E=-0.963992879940299D+03 Delta-E= -0.000004788011 DIIS: error= 6.58D-05 at cycle 7. Coeff:-0.279D-01 0.892D-01 0.100D+00-0.171D-01-0.245D+00-0.899D+00 RMSDP=2.02D-05 MaxDP=7.82D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.29D-06 CP: 9.99D-01 1.43D+00 2.83D+00 2.24D+00 2.10D+00 CP: 1.16D+00 1.02D+00 E=-0.963992880761562D+03 Delta-E= -0.000000821263 DIIS: error= 2.40D-05 at cycle 8. Coeff:-0.452D-02 0.809D-02 0.155D-01 0.600D-01-0.139D-01-0.137D+00 Coeff:-0.928D+00 RMSDP=7.68D-06 MaxDP=2.87D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 8.94D-07 CP: 9.99D-01 1.43D+00 2.87D+00 2.29D+00 2.17D+00 CP: 1.21D+00 1.15D+00 1.37D+00 E=-0.963992880873812D+03 Delta-E= -0.000000112250 DIIS: error= 8.94D-06 at cycle 9. Coeff: 0.583D-02-0.208D-01-0.194D-01 0.436D-01 0.733D-01 0.206D+00 Coeff:-0.530D+00-0.758D+00 RMSDP=3.01D-06 MaxDP=1.10D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.28D-07 CP: 9.99D-01 1.43D+00 2.88D+00 2.31D+00 2.19D+00 CP: 1.24D+00 1.20D+00 1.63D+00 1.11D+00 E=-0.963992880891819D+03 Delta-E= -0.000000018007 DIIS: error= 3.25D-06 at cycle 10. Coeff: 0.205D-02-0.601D-02-0.618D-02 0.450D-02 0.223D-01 0.676D-01 Coeff: 0.138D-01-0.738D-01-0.102D+01 RMSDP=1.12D-06 MaxDP=4.06D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.31D-07 CP: 9.99D-01 1.43D+00 2.89D+00 2.32D+00 2.20D+00 CP: 1.24D+00 1.23D+00 1.76D+00 1.25D+00 1.16D+00 E=-0.963992880894069D+03 Delta-E= -0.000000002250 DIIS: error= 1.17D-06 at cycle 11. Coeff: 0.461D-03-0.107D-02-0.126D-02-0.124D-02 0.470D-02 0.135D-01 Coeff: 0.589D-01 0.321D-01-0.308D+00-0.798D+00 RMSDP=4.02D-07 MaxDP=1.45D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.80D-08 CP: 9.99D-01 1.43D+00 2.89D+00 2.32D+00 2.21D+00 CP: 1.25D+00 1.23D+00 1.81D+00 1.32D+00 1.30D+00 CP: 1.35D+00 E=-0.963992880894383D+03 Delta-E= -0.000000000315 DIIS: error= 4.31D-07 at cycle 12. Coeff:-0.328D-03 0.111D-02 0.105D-02-0.210D-02-0.374D-02-0.117D-01 Coeff: 0.372D-01 0.457D-01 0.133D+00-0.394D+00-0.806D+00 RMSDP=1.49D-07 MaxDP=5.27D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.02D-08 CP: 9.99D-01 1.44D+00 2.89D+00 2.32D+00 2.21D+00 CP: 1.25D+00 1.24D+00 1.83D+00 1.36D+00 1.37D+00 CP: 1.59D+00 1.16D+00 E=-0.963992880894152D+03 Delta-E= 0.000000000231 DIIS: error= 1.59D-07 at cycle 13. Coeff:-0.548D-04 0.127D-03 0.116D-03 0.467D-04-0.779D-03-0.143D-02 Coeff:-0.252D-02 0.379D-02 0.464D-01 0.897D-01 0.118D+00-0.125D+01 RMSDP=5.73D-08 MaxDP=1.94D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 7.37D-09 CP: 9.99D-01 1.44D+00 2.89D+00 2.32D+00 2.21D+00 CP: 1.25D+00 1.24D+00 1.84D+00 1.37D+00 1.40D+00 CP: 1.73D+00 1.33D+00 1.43D+00 E=-0.963992880893870D+03 Delta-E= 0.000000000282 DIIS: error= 5.89D-08 at cycle 14. Coeff: 0.952D-05-0.676D-04-0.659D-04 0.274D-03 0.189D-04 0.590D-03 Coeff:-0.557D-02-0.282D-02 0.110D-01 0.103D+00 0.153D+00-0.510D+00 Coeff:-0.750D+00 RMSDP=2.19D-08 MaxDP=7.02D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 2.75D-09 CP: 9.99D-01 1.44D+00 2.89D+00 2.32D+00 2.21D+00 CP: 1.25D+00 1.24D+00 1.84D+00 1.38D+00 1.41D+00 CP: 1.79D+00 1.43D+00 1.67D+00 1.44D+00 E=-0.963992880893757D+03 Delta-E= 0.000000000113 DIIS: error= 2.20D-08 at cycle 15. Coeff: 0.256D-04-0.861D-04-0.801D-04 0.132D-03 0.306D-03 0.799D-03 Coeff:-0.208D-02-0.287D-02-0.105D-01 0.293D-01 0.395D-01 0.219D+00 Coeff:-0.255D+00-0.102D+01 RMSDP=9.41D-09 MaxDP=2.65D-07 SCF Done: E(RB+HF-LYP) = -452.694209604 A.U. after 15 cycles Convg = 0.9412D-08 -V/T = 2.1630 S**2 = 0.0000 KE= 3.892312317814D+02 PE=-2.035925574762D+03 EE= 6.827014620866D+02 Leave Link 502 at Wed Jul 04 12:27:28 2001, MaxMem= 6291456 cpu: 4341.0 (Enter C:\G98W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2612 LenP2D= 11117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 04 12:27:55 2001, MaxMem= 6291456 cpu: 26.0 (Enter C:\G98W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 04 12:27:56 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. No pruned grid is available for atomic number 44. Leave Link 703 at Wed Jul 04 12:41:47 2001, MaxMem= 6291456 cpu: 830.0 (Enter C:\G98W\l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000061899 -0.000119711 0.000106302 2 8 0.000106978 0.000129394 0.000104422 3 1 0.000067747 0.000085744 -0.000173267 4 44 0.000670321 -0.000144672 -0.000163083 5 7 -0.000197837 0.000142124 0.000017541 6 7 0.000105151 -0.000000914 -0.000072115 7 7 -0.000236829 0.000012852 0.000012097 8 7 -0.000223138 0.000031635 0.000013520 9 7 -0.000042976 0.000056349 0.000199102 10 1 0.000035480 -0.000203102 0.000009961 11 1 -0.000052023 0.000017158 0.000155399 12 1 -0.000033189 -0.000043394 -0.000000580 13 1 0.000011979 -0.000143235 -0.000000812 14 1 -0.000055793 -0.000027856 -0.000069606 15 1 0.000041741 0.000136051 0.000015853 16 1 -0.000072712 0.000099447 -0.000007194 17 1 0.000018976 -0.000004135 -0.000114825 18 1 -0.000008543 0.000051637 -0.000005381 19 1 0.000000817 0.000010802 0.000053734 20 1 -0.000008198 0.000045655 0.000030189 21 1 -0.000050078 -0.000060374 -0.000120495 22 1 -0.000081810 -0.000050687 0.000005973 23 1 -0.000066576 -0.000042096 -0.000024415 24 1 0.000008613 0.000021327 0.000027679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670321 RMS 0.000119817 Leave Link 716 at Wed Jul 04 12:41:48 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000280798 RMS 0.000068570 Search for a local minimum. Step number 11 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 3 5 6 7 8 10 11 9 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.91406. Iteration 1 RMS(Cart)= 0.00086264 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84588 0.00010 0.00003 0.00000 0.00003 1.84591 R2 1.84597 0.00010 0.00003 0.00000 0.00003 1.84600 R3 4.24140 -0.00024 0.00001 0.00000 0.00001 4.24141 R4 4.17019 0.00004 -0.00001 0.00000 -0.00001 4.17018 R5 4.10396 -0.00010 0.00005 0.00000 0.00005 4.10400 R6 4.17220 0.00009 -0.00002 0.00000 -0.00002 4.17218 R7 4.17095 0.00002 0.00003 0.00000 0.00003 4.17099 R8 4.16907 0.00006 0.00001 0.00000 0.00001 4.16908 R9 1.93977 -0.00006 -0.00001 0.00000 -0.00001 1.93976 R10 1.93992 0.00001 -0.00001 0.00000 -0.00001 1.93991 R11 1.93917 -0.00001 -0.00001 0.00000 -0.00001 1.93917 R12 1.94002 -0.00015 0.00000 0.00000 0.00000 1.94002 R13 1.94018 -0.00012 0.00000 0.00000 0.00000 1.94018 R14 1.93990 -0.00006 -0.00001 0.00000 -0.00001 1.93989 R15 1.93950 -0.00004 0.00001 0.00000 0.00001 1.93951 R16 1.93992 0.00002 -0.00001 0.00000 -0.00001 1.93992 R17 1.93993 -0.00002 -0.00001 0.00000 -0.00001 1.93992 R18 1.93991 0.00003 0.00000 0.00000 0.00000 1.93991 R19 1.93943 -0.00003 0.00000 0.00000 0.00000 1.93943 R20 1.93985 -0.00004 -0.00001 0.00000 -0.00001 1.93985 R21 1.93921 -0.00002 -0.00001 0.00000 -0.00001 1.93920 R22 1.94001 0.00002 0.00000 0.00000 0.00000 1.94001 R23 1.93979 -0.00012 -0.00001 0.00000 -0.00001 1.93979 A1 1.92195 0.00019 0.00003 0.00000 0.00003 1.92197 A2 2.17780 -0.00008 0.00021 0.00000 0.00021 2.17801 A3 2.18329 -0.00011 -0.00023 0.00000 -0.00023 2.18306 A4 1.55309 -0.00008 -0.00015 0.00000 -0.00015 1.55294 A5 1.54853 -0.00008 0.00010 0.00000 0.00010 1.54864 A6 1.54612 -0.00003 0.00005 0.00000 0.00005 1.54617 A7 1.55058 -0.00006 -0.00011 0.00000 -0.00011 1.55048 A8 1.59377 0.00000 0.00004 0.00000 0.00004 1.59381 A9 1.60081 0.00002 -0.00003 0.00000 -0.00003 1.60078 A10 1.53904 0.00000 0.00011 0.00000 0.00011 1.53915 A11 1.58989 0.00014 -0.00003 0.00000 -0.00003 1.58986 A12 1.59020 0.00011 0.00007 0.00000 0.00007 1.59026 A13 1.59418 0.00001 0.00003 0.00000 0.00003 1.59421 A14 1.53706 0.00002 0.00010 0.00000 0.00010 1.53717 A15 1.60448 -0.00005 -0.00019 0.00000 -0.00019 1.60429 A16 1.97290 -0.00028 -0.00013 0.00000 -0.00013 1.97278 A17 1.90234 0.00023 0.00000 0.00000 0.00000 1.90234 A18 1.97877 -0.00003 0.00007 0.00000 0.00007 1.97885 A19 1.86798 0.00002 0.00000 0.00000 0.00000 1.86798 A20 1.86144 0.00015 0.00001 0.00000 0.00001 1.86145 A21 1.87481 -0.00008 0.00005 0.00000 0.00005 1.87486 A22 1.94873 0.00003 -0.00002 0.00000 -0.00002 1.94871 A23 1.94940 -0.00002 0.00002 0.00000 0.00002 1.94942 A24 1.95931 -0.00009 -0.00007 0.00000 -0.00007 1.95924 A25 1.87246 0.00001 -0.00002 0.00000 -0.00002 1.87244 A26 1.86409 0.00003 0.00003 0.00000 0.00003 1.86413 A27 1.86445 0.00004 0.00006 0.00000 0.00006 1.86451 A28 1.98342 0.00001 0.00002 0.00000 0.00002 1.98345 A29 1.89848 0.00016 0.00020 0.00000 0.00020 1.89868 A30 1.96928 -0.00007 -0.00026 0.00000 -0.00026 1.96903 A31 1.87282 -0.00007 0.00005 0.00000 0.00005 1.87287 A32 1.86533 0.00001 0.00001 0.00000 0.00001 1.86534 A33 1.86887 -0.00004 -0.00003 0.00000 -0.00003 1.86884 A34 1.89755 0.00021 0.00004 0.00000 0.00004 1.89760 A35 1.98642 -0.00008 -0.00007 0.00000 -0.00007 1.98635 A36 1.96695 -0.00007 0.00001 0.00000 0.00001 1.96695 A37 1.87290 -0.00005 0.00004 0.00000 0.00004 1.87293 A38 1.86920 -0.00007 -0.00001 0.00000 -0.00001 1.86919 A39 1.86518 0.00005 -0.00001 0.00000 -0.00001 1.86517 A40 1.98115 -0.00008 -0.00007 0.00000 -0.00007 1.98108 A41 1.90363 0.00010 -0.00002 0.00000 -0.00002 1.90361 A42 1.96926 -0.00010 0.00007 0.00000 0.00007 1.96933 A43 1.87406 0.00000 0.00006 0.00000 0.00006 1.87412 A44 1.86138 0.00009 -0.00003 0.00000 -0.00003 1.86135 A45 1.86879 0.00001 -0.00001 0.00000 -0.00001 1.86877 A46 3.14460 -0.00005 -0.00007 0.00000 -0.00007 3.14453 A47 3.13881 0.00005 0.00008 0.00000 0.00008 3.13888 A48 3.14259 -0.00002 -0.00009 0.00000 -0.00009 3.14250 D1 -2.33091 0.00000 0.00025 0.00000 0.00025 -2.33066 D2 2.35107 -0.00002 0.00027 0.00000 0.00027 2.35134 D3 0.81347 -0.00005 0.00017 0.00000 0.00017 0.81364 D4 -0.79152 0.00000 0.00036 0.00000 0.00036 -0.79116 D5 0.79039 0.00004 0.00083 0.00000 0.00083 0.79122 D6 -0.81082 0.00002 0.00085 0.00000 0.00085 -0.80997 D7 -2.34842 0.00000 0.00075 0.00000 0.00075 -2.34767 D8 2.32977 0.00004 0.00094 0.00000 0.00094 2.33072 D9 2.63993 0.00005 -0.00150 0.00000 -0.00150 2.63843 D10 0.54531 -0.00001 -0.00152 0.00000 -0.00152 0.54379 D11 -1.54894 0.00002 -0.00156 0.00000 -0.00156 -1.55051 D12 -0.51792 0.00003 -0.00101 0.00000 -0.00101 -0.51894 D13 -2.61254 -0.00003 -0.00103 0.00000 -0.00103 -2.61358 D14 1.57639 0.00000 -0.00107 0.00000 -0.00107 1.57532 D15 2.34828 0.00002 -0.00148 0.00000 -0.00148 2.34680 D16 0.27347 0.00001 -0.00140 0.00000 -0.00140 0.27207 D17 -1.81366 -0.00002 -0.00151 0.00000 -0.00151 -1.81517 D18 -0.79632 0.00007 -0.00141 0.00000 -0.00141 -0.79773 D19 -2.87113 0.00006 -0.00133 0.00000 -0.00133 -2.87246 D20 1.32492 0.00003 -0.00143 0.00000 -0.00143 1.32349 D21 -2.38691 -0.00007 -0.00138 0.00000 -0.00138 -2.38829 D22 1.82146 -0.00007 -0.00130 0.00000 -0.00130 1.82016 D23 -0.26567 -0.00011 -0.00141 0.00000 -0.00141 -0.26708 D24 0.79715 0.00008 -0.00138 0.00000 -0.00138 0.79577 D25 -1.27766 0.00007 -0.00129 0.00000 -0.00129 -1.27896 D26 2.91839 0.00004 -0.00140 0.00000 -0.00140 2.91699 D27 2.66975 -0.00001 -0.00260 0.00000 -0.00260 2.66716 D28 0.59443 0.00000 -0.00260 0.00000 -0.00260 0.59183 D29 -1.54876 0.00002 -0.00257 0.00000 -0.00257 -1.55134 D30 0.59876 0.00001 -0.00246 0.00000 -0.00246 0.59629 D31 -1.47656 0.00002 -0.00247 0.00000 -0.00247 -1.47903 D32 2.66342 0.00003 -0.00244 0.00000 -0.00244 2.66099 D33 -1.47694 -0.00001 -0.00257 0.00000 -0.00257 -1.47951 D34 2.73092 0.00001 -0.00257 0.00000 -0.00257 2.72835 D35 0.58773 0.00002 -0.00254 0.00000 -0.00254 0.58518 D36 -1.30909 0.00000 -0.00182 0.00000 -0.00182 -1.31092 D37 2.87743 -0.00002 -0.00180 0.00000 -0.00180 2.87563 D38 0.78370 -0.00001 -0.00185 0.00000 -0.00185 0.78186 D39 0.29216 0.00002 -0.00185 0.00000 -0.00185 0.29032 D40 -1.80450 0.00000 -0.00182 0.00000 -0.00182 -1.80632 D41 2.38496 0.00002 -0.00187 0.00000 -0.00187 2.38309 D42 1.82958 0.00005 -0.00175 0.00000 -0.00175 1.82784 D43 -0.26708 0.00002 -0.00172 0.00000 -0.00172 -0.26880 D44 -2.36080 0.00004 -0.00177 0.00000 -0.00177 -2.36257 D45 -2.84865 0.00000 -0.00193 0.00000 -0.00193 -2.85059 D46 1.33787 -0.00002 -0.00191 0.00000 -0.00191 1.33596 D47 -0.75586 0.00000 -0.00196 0.00000 -0.00196 -0.75781 D48 1.77548 -0.00002 0.00205 0.00000 0.00205 1.77752 D49 -0.30944 -0.00004 0.00182 0.00000 0.00182 -0.30762 D50 -2.38052 -0.00005 0.00188 0.00000 0.00188 -2.37863 D51 0.22307 0.00007 0.00219 0.00000 0.00219 0.22526 D52 -1.86184 0.00004 0.00197 0.00000 0.00197 -1.85988 D53 2.35026 0.00003 0.00203 0.00000 0.00203 2.35229 D54 -1.37129 0.00007 0.00216 0.00000 0.00216 -1.36913 D55 2.82698 0.00004 0.00193 0.00000 0.00193 2.82891 D56 0.75590 0.00003 0.00199 0.00000 0.00199 0.75790 D57 -2.96086 -0.00005 0.00209 0.00000 0.00209 -2.95877 D58 1.23742 -0.00007 0.00187 0.00000 0.00187 1.23928 D59 -0.83366 -0.00008 0.00193 0.00000 0.00193 -0.83174 D60 -2.76948 -0.00003 0.00337 0.00000 0.00337 -2.76611 D61 1.43636 -0.00001 0.00336 0.00000 0.00336 1.43972 D62 -0.63388 -0.00001 0.00333 0.00000 0.00333 -0.63055 D63 1.44027 -0.00002 0.00312 0.00000 0.00312 1.44338 D64 -0.63708 0.00000 0.00311 0.00000 0.00311 -0.63398 D65 -2.70733 0.00000 0.00308 0.00000 0.00308 -2.70425 D66 -0.62692 -0.00002 0.00323 0.00000 0.00323 -0.62370 D67 -2.70427 0.00001 0.00321 0.00000 0.00321 -2.70106 D68 1.50867 0.00000 0.00319 0.00000 0.00319 1.51186 D69 0.32945 0.00001 -0.00107 0.00000 -0.00107 0.32838 D70 -1.75683 -0.00002 -0.00111 0.00000 -0.00111 -1.75794 D71 2.39888 0.00003 -0.00105 0.00000 -0.00105 2.39784 D72 -2.80915 -0.00004 -0.00114 0.00000 -0.00114 -2.81029 D73 1.38776 -0.00007 -0.00118 0.00000 -0.00118 1.38658 D74 -0.73971 -0.00003 -0.00112 0.00000 -0.00112 -0.74083 D75 -1.21990 0.00009 -0.00117 0.00000 -0.00117 -1.22107 D76 2.97701 0.00006 -0.00120 0.00000 -0.00120 2.97580 D77 0.84954 0.00011 -0.00114 0.00000 -0.00114 0.84839 D78 1.87918 -0.00005 -0.00117 0.00000 -0.00117 1.87801 D79 -0.20709 -0.00008 -0.00121 0.00000 -0.00121 -0.20830 D80 -2.33457 -0.00004 -0.00115 0.00000 -0.00115 -2.33571 D81 1.75654 0.00004 0.00132 0.00000 0.00132 1.75786 D82 -0.33207 0.00003 0.00130 0.00000 0.00130 -0.33077 D83 -2.40647 0.00002 0.00129 0.00000 0.00129 -2.40518 D84 -2.97293 -0.00004 0.00117 0.00000 0.00117 -2.97176 D85 1.22165 -0.00005 0.00115 0.00000 0.00115 1.22280 D86 -0.85275 -0.00006 0.00114 0.00000 0.00114 -0.85161 D87 -1.37988 -0.00004 0.00121 0.00000 0.00121 -1.37868 D88 2.81470 -0.00005 0.00119 0.00000 0.00119 2.81589 D89 0.74030 -0.00006 0.00117 0.00000 0.00117 0.74147 D90 0.21112 0.00007 0.00127 0.00000 0.00127 0.21239 D91 -1.87749 0.00006 0.00125 0.00000 0.00125 -1.87624 D92 2.33130 0.00005 0.00124 0.00000 0.00124 2.33253 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.003711 0.001800 NO RMS Displacement 0.000863 0.001200 YES Predicted change in Energy=-9.027085D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 04 12:41:53 2001, MaxMem= 6291456 cpu: 5.0 (Enter C:\G98W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.743098 -0.609486 0.623930 2 8 0 -2.206151 -0.041720 0.037844 3 1 0 -2.787588 0.513604 -0.516955 4 44 0 0.037583 0.001892 0.001283 5 7 0 -0.044400 2.207055 0.019637 6 7 0 2.208702 0.032950 -0.040562 7 7 0 -0.046304 -0.049106 -2.204356 8 7 0 0.025743 -2.205150 -0.021526 9 7 0 0.027692 0.053027 2.206848 10 1 0 0.612889 2.627836 0.686399 11 1 0 2.566052 0.290532 -0.967864 12 1 0 0.112647 0.864805 -2.643544 13 1 0 -0.901334 -2.526622 -0.323190 14 1 0 0.219137 -0.858171 2.638256 15 1 0 -0.986700 2.504095 0.298310 16 1 0 2.605992 -0.883849 0.195566 17 1 0 -0.978440 -0.368409 -2.492446 18 1 0 0.213405 -2.629960 0.893691 19 1 0 -0.897544 0.357502 2.531132 20 1 0 0.709879 -2.598172 -0.678216 21 1 0 0.714087 0.711310 2.593128 22 1 0 2.600822 0.707508 0.626527 23 1 0 0.153150 2.629506 -0.894430 24 1 0 0.634816 -0.698973 -2.613717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.976815 0.000000 3 H 1.601539 0.976860 0.000000 4 Ru 2.914389 2.244456 2.917535 0.000000 5 N 3.947284 3.119374 3.268148 2.206763 0.000000 6 N 5.037321 4.416181 5.041913 2.171744 3.131586 7 N 3.947902 3.113271 3.267813 2.207823 3.168030 8 N 3.260252 3.108907 3.943590 2.207192 4.412955 9 N 3.259116 3.115062 3.944241 2.206180 3.070655 10 H 4.663347 3.936260 4.181062 2.774156 1.026477 11 H 5.615240 4.888329 5.377224 2.723181 3.385658 12 H 4.583144 3.659024 3.613459 2.783049 2.986442 13 H 2.822152 2.829776 3.583081 2.716658 4.822818 14 H 3.590849 3.648391 4.569192 2.779622 4.040078 15 H 3.589616 2.834797 2.805335 2.720000 1.026558 16 H 5.373224 4.887819 5.617051 2.723785 4.075440 17 H 3.589420 2.831319 2.820199 2.718107 3.716989 18 H 3.591100 3.644956 4.569231 2.784592 4.922108 19 H 2.824634 2.843996 3.589912 2.720489 3.233622 20 H 4.192078 3.943529 4.684168 2.770205 4.913873 21 H 4.192180 3.952761 4.687582 2.771027 3.071711 22 H 5.503813 4.900498 5.511815 2.731120 3.100670 23 H 4.602689 3.683869 3.642454 2.778491 1.026162 24 H 4.679816 3.941301 4.192804 2.772385 3.980061 6 7 8 9 10 6 N 0.000000 7 N 3.126306 0.000000 8 N 3.126461 3.068952 0.000000 9 N 3.131782 4.413007 3.172541 0.000000 10 H 3.131857 3.994623 4.919720 3.046943 0.000000 11 H 1.026614 2.910098 3.684719 4.071667 3.466183 12 H 3.443972 1.026345 4.038211 4.918588 3.800927 13 H 4.037773 3.226136 1.026556 3.730787 5.466313 14 H 3.453771 4.916904 2.987674 1.026180 4.014602 15 H 4.053639 3.696825 4.827455 3.267911 1.650640 16 H 1.026701 3.673022 2.907000 3.401561 4.067592 17 H 4.041126 1.026561 3.238433 4.824238 4.649179 18 H 3.456172 4.040563 1.026305 2.992873 5.277023 19 H 4.045703 4.828539 3.733056 1.026610 3.292243 20 H 3.094491 3.065723 1.026524 3.977164 5.402106 21 H 3.103284 4.916531 3.976929 1.026492 2.705352 22 H 1.026545 3.948878 3.941393 3.089782 2.764619 23 H 3.420013 2.988420 4.914478 4.033845 1.646324 24 H 3.103861 1.026562 3.059247 4.916497 4.686032 11 12 13 14 15 11 H 0.000000 12 H 3.026035 0.000000 13 H 4.513837 4.232491 0.000000 14 H 4.453272 5.556744 3.579015 0.000000 15 H 4.373226 3.542647 5.069680 4.270155 0.000000 16 H 1.653582 4.163544 3.907576 3.415329 4.939246 17 H 3.914330 1.653517 3.060964 5.291329 4.004955 18 H 4.186837 4.973486 1.653517 2.486519 5.305963 19 H 4.923816 5.296708 4.057751 1.654181 3.098597 20 H 3.445850 4.026340 1.651415 3.777224 5.464899 21 H 4.035777 5.273331 4.647440 1.646293 3.372379 22 H 1.648382 4.112070 4.860726 3.488671 4.025638 23 H 3.361293 2.484998 5.293762 4.964687 1.654574 24 H 2.723531 1.648924 3.308560 5.270802 4.622646 16 17 18 19 20 16 H 0.000000 17 H 4.509904 0.000000 18 H 3.043149 4.242762 0.000000 19 H 4.389828 5.076399 3.583344 0.000000 20 H 2.701415 3.333722 1.648754 4.649703 0.000000 21 H 3.445597 5.467495 3.781911 1.651175 4.653427 22 H 1.648687 4.867926 4.112156 3.998573 4.025611 23 H 4.421333 3.580733 5.555447 4.242692 5.261684 24 H 3.436827 1.651235 4.025941 5.471173 2.712703 21 22 23 24 21 H 0.000000 22 H 2.725307 0.000000 23 H 4.019600 3.463883 0.000000 24 H 5.395036 4.042591 3.777132 0.000000 Stoichiometry H17N5ORu(2+) Framework group C1[X(H17N5ORu)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.010596 2.784427 -0.729550 2 8 0 -0.001650 2.206121 0.057629 3 1 0 -0.008246 2.746279 0.871533 4 44 0 -0.002156 -0.037555 -0.001530 5 7 0 -1.584353 -0.038339 1.536798 6 7 0 0.009828 -2.208424 -0.061998 7 7 0 1.583663 -0.029475 1.534566 8 7 0 1.584306 0.056842 -1.533171 9 7 0 -1.588223 0.048011 -1.532641 10 1 0 -2.350826 -0.687182 1.324244 11 1 0 0.478846 -2.607662 0.759323 12 1 0 1.242276 -0.238196 2.479698 13 1 0 2.023009 0.984210 -1.496501 14 1 0 -1.242544 -0.093574 -2.488416 15 1 0 -1.993549 0.901291 1.595756 16 1 0 0.497143 -2.562240 -0.893534 17 1 0 2.011275 0.903342 1.563372 18 1 0 1.243948 -0.082313 -2.491344 19 1 0 -2.034720 0.971924 -1.501762 20 1 0 2.326843 -0.634646 -1.377497 21 1 0 -2.326562 -0.648741 -1.380726 22 1 0 -0.938027 -2.602026 -0.083055 23 1 0 -1.242294 -0.283753 2.472627 24 1 0 2.335179 -0.699544 1.334416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3916242 1.3880555 1.3501413 Isotopes: H-1,O-16,H-1,Ru-102,N-14,N-14,N-14,N-14,N-14,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Leave Link 202 at Wed Jul 04 12:41:54 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions 264 primitive gaussians 37 alpha electrons 37 beta electrons nuclear repulsion energy 511.2981111559 Hartrees. Leave Link 301 at Wed Jul 04 12:41:56 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l302.exe) One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2612 LenP2D= 11117. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-04 NBFU= 110 Leave Link 302 at Wed Jul 04 12:42:15 2001, MaxMem= 6291456 cpu: 18.0 (Enter C:\G98W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 04 12:42:17 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Wed Jul 04 12:42:18 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l502.exe) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000 ScaDFX= 0.8000 0.7200 1.0000 0.8100 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Virtual orbitals will be shifted by 0.100 hartree. Integral symmetry usage will be decided dynamically. IEnd= 52099 IEndB= 52099 NGot= 6291456 MDV= 6262214 LenX= 6262214 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. No pruned grid is available for atomic number 44. E=-0.963992293118965D+03 DIIS: error= 3.61D-04 at cycle 1. RMSDP=6.15D-05 MaxDP=1.51D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.15D-05 CP: 1.00D+00 E=-0.963992319847567D+03 Delta-E= -0.000026728601 DIIS: error= 9.62D-05 at cycle 2. RMSDP=1.38D-05 MaxDP=5.63D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.92D-06 CP: 1.00D+00 1.17D+00 E=-0.963992320939336D+03 Delta-E= -0.000001091769 DIIS: error= 6.14D-05 at cycle 3. Coeff: 0.301D+00-0.130D+01 RMSDP=1.02D-05 MaxDP=4.23D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.67D-06 CP: 1.00D+00 1.28D+00 1.73D+00 E=-0.963992321378590D+03 Delta-E= -0.000000439254 DIIS: error= 3.70D-05 at cycle 4. Coeff: 0.260D+00-0.383D+00-0.877D+00 RMSDP=6.27D-06 MaxDP=2.56D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.51D-06 CP: 1.00D+00 1.35D+00 2.23D+00 1.44D+00 E=-0.963992321543061D+03 Delta-E= -0.000000164471 DIIS: error= 2.25D-05 at cycle 5. Coeff:-0.282D-01 0.637D+00-0.435D+00-0.117D+01 RMSDP=5.58D-06 MaxDP=2.34D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 6.77D-07 CP: 1.00D+00 1.40D+00 2.67D+00 1.97D+00 1.29D+00 E=-0.963992321625817D+03 Delta-E= -0.000000082756 DIIS: error= 9.58D-06 at cycle 6. Coeff:-0.551D-01 0.250D+00 0.811D-01-0.103D+00-0.117D+01 RMSDP=2.83D-06 MaxDP=1.13D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.42D-07 CP: 1.00D+00 1.43D+00 2.88D+00 2.30D+00 1.56D+00 CP: 1.19D+00 E=-0.963992321642135D+03 Delta-E= -0.000000016318 DIIS: error= 3.47D-06 at cycle 7. Coeff:-0.298D-01 0.112D+00 0.849D-01 0.131D-01-0.577D+00-0.603D+00 RMSDP=1.07D-06 MaxDP=4.06D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.56D-07 CP: 1.00D+00 1.44D+00 2.97D+00 2.42D+00 1.68D+00 CP: 1.35D+00 1.11D+00 E=-0.963992321644566D+03 Delta-E= -0.000000002431 DIIS: error= 1.30D-06 at cycle 8. Coeff: 0.544D-02-0.311D-01 0.201D-01 0.404D-01 0.162D+00-0.137D+00 Coeff:-0.106D+01 RMSDP=4.29D-07 MaxDP=1.60D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.33D-08 CP: 1.00D+00 1.44D+00 3.00D+00 2.46D+00 1.75D+00 CP: 1.41D+00 1.30D+00 1.28D+00 E=-0.963992321644992D+03 Delta-E= -0.000000000426 DIIS: error= 4.72D-07 at cycle 9. Coeff: 0.444D-02-0.167D-01-0.566D-02 0.758D-02 0.104D+00 0.611D-01 Coeff:-0.606D-01-0.109D+01 RMSDP=1.62D-07 MaxDP=5.91D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.98D-08 CP: 1.00D+00 1.44D+00 3.00D+00 2.48D+00 1.76D+00 CP: 1.43D+00 1.42D+00 1.47D+00 1.22D+00 E=-0.963992321645071D+03 Delta-E= -0.000000000079 DIIS: error= 1.70D-07 at cycle 10. Coeff: 0.174D-02-0.573D-02-0.429D-02 0.148D-02 0.389D-01 0.448D-01 Coeff: 0.590D-01-0.387D+00-0.749D+00 RMSDP=5.78D-08 MaxDP=2.10D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 5.69D-09 CP: 1.00D+00 1.44D+00 3.00D+00 2.48D+00 1.77D+00 CP: 1.44D+00 1.47D+00 1.55D+00 1.37D+00 1.42D+00 E=-0.963992321644868D+03 Delta-E= 0.000000000203 DIIS: error= 6.12D-08 at cycle 11. Coeff:-0.442D-03 0.214D-02-0.761D-03-0.143D-02-0.117D-01 0.932D-02 Coeff: 0.609D-01 0.164D+00-0.342D+00-0.880D+00 RMSDP=2.12D-08 MaxDP=7.58D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 3.16D-09 CP: 1.00D+00 1.44D+00 3.00D+00 2.49D+00 1.77D+00 CP: 1.44D+00 1.48D+00 1.59D+00 1.45D+00 1.57D+00 CP: 1.14D+00 E=-0.963992321644790D+03 Delta-E= 0.000000000079 DIIS: error= 2.24D-08 at cycle 12. Coeff:-0.152D-03 0.472D-03 0.335D-03-0.223D-03-0.384D-02-0.196D-02 Coeff: 0.162D-02 0.525D-01 0.786D-01 0.131D+00-0.126D+01 RMSDP=7.85D-09 MaxDP=2.75D-07 SCF Done: E(RB+HF-LYP) = -452.694210489 A.U. after 12 cycles Convg = 0.7852D-08 -V/T = 2.1630 S**2 = 0.0000 KE= 3.892311890233D+02 PE=-2.035924367797D+03 EE= 6.827008571292D+02 Leave Link 502 at Wed Jul 04 13:39:36 2001, MaxMem= 6291456 cpu: 3437.0 (Enter C:\G98W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2612 LenP2D= 11117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 04 13:40:03 2001, MaxMem= 6291456 cpu: 26.0 (Enter C:\G98W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 04 13:40:04 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. No pruned grid is available for atomic number 44. Leave Link 703 at Wed Jul 04 13:53:53 2001, MaxMem= 6291456 cpu: 828.0 (Enter C:\G98W\l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000067913 -0.000109339 0.000096982 2 8 0.000098611 0.000118278 0.000083161 3 1 0.000067592 0.000075769 -0.000157840 4 44 0.000651429 -0.000132819 -0.000131878 5 7 -0.000188286 0.000130278 0.000015236 6 7 0.000098151 -0.000002360 -0.000074224 7 7 -0.000225332 0.000010286 0.000010282 8 7 -0.000212976 0.000029108 0.000009552 9 7 -0.000041096 0.000057756 0.000186216 10 1 0.000034298 -0.000190816 0.000012291 11 1 -0.000052631 0.000020044 0.000152908 12 1 -0.000038872 -0.000041845 0.000000924 13 1 0.000012248 -0.000137721 -0.000001331 14 1 -0.000060081 -0.000028903 -0.000066375 15 1 0.000040929 0.000135316 0.000015511 16 1 -0.000073268 0.000094506 -0.000007784 17 1 0.000020019 -0.000004948 -0.000110680 18 1 -0.000015004 0.000047930 -0.000006460 19 1 0.000001889 0.000010074 0.000057726 20 1 -0.000005613 0.000049417 0.000029960 21 1 -0.000047368 -0.000055495 -0.000118272 22 1 -0.000075055 -0.000053488 0.000005179 23 1 -0.000067641 -0.000042902 -0.000026601 24 1 0.000010145 0.000021875 0.000025517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651429 RMS 0.000114525 Leave Link 716 at Wed Jul 04 13:53:54 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000265597 RMS 0.000065764 Search for a local minimum. Step number 12 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 3 5 6 7 8 10 11 12 9 Eigenvalues --- 0.00020 0.00170 0.00230 0.00230 0.00231 Eigenvalues --- 0.00236 0.00252 0.02498 0.02645 0.02701 Eigenvalues --- 0.02711 0.03007 0.03037 0.03055 0.03082 Eigenvalues --- 0.03200 0.03270 0.05706 0.05988 0.06230 Eigenvalues --- 0.08538 0.09737 0.09974 0.10371 0.10701 Eigenvalues --- 0.10837 0.10854 0.10887 0.10990 0.11051 Eigenvalues --- 0.11242 0.11794 0.14749 0.15632 0.15908 Eigenvalues --- 0.15986 0.15991 0.15993 0.15994 0.15996 Eigenvalues --- 0.15998 0.16000 0.16000 0.16028 0.16064 Eigenvalues --- 0.16108 0.16180 0.16562 0.17469 0.39879 Eigenvalues --- 0.43057 0.43140 0.43151 0.43175 0.43181 Eigenvalues --- 0.43191 0.43195 0.43204 0.43237 0.43270 Eigenvalues --- 0.43320 0.43342 0.43355 0.43409 0.43601 Eigenvalues --- 0.532451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.96944276D-06. Quartic linear search produced a step of -0.90638. Iteration 1 RMS(Cart)= 0.00538221 RMS(Int)= 0.00002668 Iteration 2 RMS(Cart)= 0.00002731 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84591 0.00009 0.00000 -0.00019 -0.00019 1.84572 R2 1.84600 0.00009 0.00000 -0.00019 -0.00019 1.84581 R3 4.24141 -0.00024 0.00000 -0.00417 -0.00417 4.23723 R4 4.17018 0.00004 0.00000 0.00045 0.00045 4.17062 R5 4.10400 -0.00010 0.00000 0.00001 0.00001 4.10401 R6 4.17218 0.00008 0.00000 0.00071 0.00071 4.17289 R7 4.17099 0.00001 0.00000 0.00018 0.00018 4.17117 R8 4.16908 0.00006 0.00000 0.00061 0.00061 4.16969 R9 1.93976 -0.00005 0.00000 -0.00015 -0.00015 1.93961 R10 1.93991 0.00001 0.00000 0.00007 0.00007 1.93998 R11 1.93917 -0.00001 0.00000 0.00003 0.00003 1.93919 R12 1.94002 -0.00015 0.00000 -0.00030 -0.00030 1.93972 R13 1.94018 -0.00012 0.00000 -0.00033 -0.00033 1.93986 R14 1.93989 -0.00006 0.00000 -0.00001 -0.00001 1.93988 R15 1.93951 -0.00004 0.00000 -0.00011 -0.00010 1.93941 R16 1.93992 0.00001 0.00000 0.00007 0.00007 1.93999 R17 1.93992 -0.00002 0.00000 0.00000 0.00000 1.93992 R18 1.93991 0.00003 0.00000 0.00008 0.00008 1.93999 R19 1.93943 -0.00003 0.00000 -0.00005 -0.00005 1.93939 R20 1.93985 -0.00004 0.00000 0.00000 0.00000 1.93985 R21 1.93920 -0.00001 0.00000 0.00003 0.00003 1.93923 R22 1.94001 0.00002 0.00000 0.00004 0.00004 1.94005 R23 1.93979 -0.00011 0.00000 -0.00024 -0.00024 1.93955 A1 1.92197 0.00018 0.00000 0.00118 0.00118 1.92315 A2 2.17801 -0.00008 0.00002 -0.00108 -0.00107 2.17694 A3 2.18306 -0.00010 -0.00002 -0.00001 -0.00003 2.18303 A4 1.55294 -0.00007 -0.00001 -0.00115 -0.00117 1.55177 A5 1.54864 -0.00008 0.00001 -0.00133 -0.00132 1.54732 A6 1.54617 -0.00004 0.00000 0.00008 0.00008 1.54625 A7 1.55048 -0.00006 -0.00001 -0.00068 -0.00069 1.54979 A8 1.59381 0.00000 0.00000 -0.00080 -0.00080 1.59301 A9 1.60078 0.00002 0.00000 0.00026 0.00026 1.60104 A10 1.53915 0.00000 0.00001 -0.00048 -0.00047 1.53868 A11 1.58986 0.00013 0.00000 0.00208 0.00208 1.59194 A12 1.59026 0.00011 0.00001 0.00188 0.00189 1.59215 A13 1.59421 0.00001 0.00000 -0.00007 -0.00007 1.59414 A14 1.53717 0.00002 0.00001 0.00007 0.00008 1.53725 A15 1.60429 -0.00004 -0.00002 0.00001 0.00000 1.60428 A16 1.97278 -0.00027 -0.00001 -0.00238 -0.00239 1.97039 A17 1.90234 0.00023 0.00000 0.00259 0.00259 1.90493 A18 1.97885 -0.00004 0.00001 -0.00052 -0.00052 1.97833 A19 1.86798 0.00002 0.00000 0.00012 0.00012 1.86810 A20 1.86145 0.00015 0.00000 0.00088 0.00088 1.86233 A21 1.87486 -0.00008 0.00000 -0.00065 -0.00064 1.87422 A22 1.94871 0.00002 0.00000 0.00068 0.00068 1.94938 A23 1.94942 -0.00002 0.00000 0.00029 0.00029 1.94972 A24 1.95924 -0.00008 -0.00001 -0.00099 -0.00100 1.95824 A25 1.87244 0.00002 0.00000 0.00049 0.00049 1.87293 A26 1.86413 0.00003 0.00000 -0.00004 -0.00004 1.86409 A27 1.86451 0.00004 0.00001 -0.00043 -0.00043 1.86408 A28 1.98345 0.00001 0.00000 -0.00033 -0.00033 1.98312 A29 1.89868 0.00015 0.00002 0.00121 0.00122 1.89991 A30 1.96903 -0.00006 -0.00002 0.00012 0.00009 1.96912 A31 1.87287 -0.00007 0.00000 -0.00082 -0.00082 1.87206 A32 1.86534 0.00001 0.00000 -0.00007 -0.00007 1.86527 A33 1.86884 -0.00004 0.00000 -0.00016 -0.00016 1.86868 A34 1.89760 0.00021 0.00000 0.00248 0.00248 1.90008 A35 1.98635 -0.00008 -0.00001 -0.00098 -0.00099 1.98536 A36 1.96695 -0.00007 0.00000 -0.00067 -0.00067 1.96628 A37 1.87293 -0.00005 0.00000 -0.00069 -0.00068 1.87225 A38 1.86919 -0.00006 0.00000 -0.00031 -0.00031 1.86888 A39 1.86517 0.00005 0.00000 0.00015 0.00015 1.86532 A40 1.98108 -0.00008 -0.00001 -0.00062 -0.00063 1.98045 A41 1.90361 0.00010 0.00000 0.00129 0.00129 1.90491 A42 1.96933 -0.00011 0.00001 -0.00126 -0.00126 1.96808 A43 1.87412 0.00000 0.00000 -0.00055 -0.00054 1.87358 A44 1.86135 0.00009 0.00000 0.00100 0.00100 1.86235 A45 1.86877 0.00000 0.00000 0.00018 0.00018 1.86895 A46 3.14453 -0.00004 -0.00001 -0.00069 -0.00070 3.14383 A47 3.13888 0.00004 0.00001 0.00042 0.00042 3.13930 A48 3.14250 -0.00002 -0.00001 0.00013 0.00012 3.14262 D1 -2.33066 0.00000 0.00002 -0.00303 -0.00301 -2.33367 D2 2.35134 -0.00002 0.00002 -0.00334 -0.00332 2.34802 D3 0.81364 -0.00004 0.00001 -0.00345 -0.00343 0.81021 D4 -0.79116 0.00000 0.00003 -0.00348 -0.00344 -0.79460 D5 0.79122 0.00004 0.00007 0.00348 0.00355 0.79477 D6 -0.80997 0.00002 0.00007 0.00317 0.00324 -0.80673 D7 -2.34767 0.00000 0.00006 0.00306 0.00313 -2.34454 D8 2.33072 0.00004 0.00008 0.00304 0.00312 2.33383 D9 2.63843 0.00004 -0.00013 0.00815 0.00802 2.64645 D10 0.54379 -0.00001 -0.00013 0.00619 0.00606 0.54985 D11 -1.55051 0.00002 -0.00013 0.00730 0.00716 -1.54334 D12 -0.51894 0.00002 -0.00009 0.01336 0.01328 -0.50566 D13 -2.61358 -0.00002 -0.00009 0.01140 0.01132 -2.60226 D14 1.57532 0.00000 -0.00009 0.01251 0.01242 1.58773 D15 2.34680 0.00002 -0.00013 0.01302 0.01289 2.35969 D16 0.27207 0.00001 -0.00012 0.01261 0.01249 0.28457 D17 -1.81517 -0.00002 -0.00013 0.01197 0.01184 -1.80333 D18 -0.79773 0.00006 -0.00012 0.01371 0.01359 -0.78414 D19 -2.87246 0.00006 -0.00011 0.01330 0.01319 -2.85926 D20 1.32349 0.00003 -0.00012 0.01266 0.01254 1.33603 D21 -2.38829 -0.00006 -0.00012 0.01165 0.01153 -2.37677 D22 1.82016 -0.00007 -0.00011 0.01124 0.01113 1.83129 D23 -0.26708 -0.00010 -0.00012 0.01060 0.01048 -0.25660 D24 0.79577 0.00007 -0.00012 0.01365 0.01353 0.80931 D25 -1.27896 0.00007 -0.00011 0.01325 0.01314 -1.26582 D26 2.91699 0.00004 -0.00012 0.01260 0.01249 2.92947 D27 2.66716 -0.00001 -0.00022 0.01592 0.01570 2.68285 D28 0.59183 0.00001 -0.00022 0.01607 0.01585 0.60769 D29 -1.55134 0.00001 -0.00022 0.01685 0.01664 -1.53470 D30 0.59629 0.00001 -0.00021 0.01553 0.01532 0.61161 D31 -1.47903 0.00002 -0.00021 0.01569 0.01548 -1.46355 D32 2.66099 0.00003 -0.00021 0.01647 0.01626 2.67725 D33 -1.47951 0.00000 -0.00022 0.01519 0.01497 -1.46454 D34 2.72835 0.00001 -0.00022 0.01534 0.01512 2.74347 D35 0.58518 0.00002 -0.00022 0.01612 0.01591 0.60109 D36 -1.31092 0.00000 -0.00016 0.01010 0.00995 -1.30097 D37 2.87563 -0.00002 -0.00015 0.00880 0.00865 2.88428 D38 0.78186 0.00000 -0.00016 0.00984 0.00968 0.79154 D39 0.29032 0.00002 -0.00016 0.01040 0.01024 0.30056 D40 -1.80632 0.00000 -0.00016 0.00910 0.00894 -1.79739 D41 2.38309 0.00002 -0.00016 0.01014 0.00997 2.39306 D42 1.82784 0.00004 -0.00015 0.01055 0.01040 1.83824 D43 -0.26880 0.00002 -0.00015 0.00924 0.00910 -0.25970 D44 -2.36257 0.00004 -0.00015 0.01028 0.01013 -2.35244 D45 -2.85059 0.00000 -0.00016 0.01060 0.01044 -2.84015 D46 1.33596 -0.00002 -0.00016 0.00930 0.00914 1.34509 D47 -0.75781 0.00000 -0.00017 0.01034 0.01017 -0.74764 D48 1.77752 -0.00001 0.00017 -0.01100 -0.01083 1.76669 D49 -0.30762 -0.00004 0.00016 -0.01059 -0.01043 -0.31805 D50 -2.37863 -0.00005 0.00016 -0.01126 -0.01110 -2.38973 D51 0.22526 0.00006 0.00019 -0.00980 -0.00961 0.21565 D52 -1.85988 0.00004 0.00017 -0.00939 -0.00922 -1.86910 D53 2.35229 0.00003 0.00017 -0.01006 -0.00989 2.34240 D54 -1.36913 0.00006 0.00018 -0.00907 -0.00888 -1.37802 D55 2.82891 0.00004 0.00016 -0.00865 -0.00849 2.82042 D56 0.75790 0.00002 0.00017 -0.00933 -0.00916 0.74874 D57 -2.95877 -0.00005 0.00018 -0.01088 -0.01071 -2.96947 D58 1.23928 -0.00007 0.00016 -0.01047 -0.01031 1.22897 D59 -0.83174 -0.00008 0.00016 -0.01114 -0.01098 -0.84272 D60 -2.76611 -0.00004 0.00029 -0.02002 -0.01973 -2.78584 D61 1.43972 -0.00001 0.00029 -0.01925 -0.01896 1.42075 D62 -0.63055 -0.00001 0.00028 -0.01946 -0.01918 -0.64973 D63 1.44338 -0.00002 0.00027 -0.01896 -0.01869 1.42469 D64 -0.63398 0.00000 0.00026 -0.01819 -0.01792 -0.65190 D65 -2.70425 0.00000 0.00026 -0.01840 -0.01814 -2.72239 D66 -0.62370 -0.00002 0.00027 -0.01961 -0.01934 -0.64304 D67 -2.70106 0.00001 0.00027 -0.01885 -0.01858 -2.71963 D68 1.51186 0.00000 0.00027 -0.01906 -0.01879 1.49307 D69 0.32838 0.00001 -0.00009 0.00316 0.00307 0.33144 D70 -1.75794 -0.00002 -0.00009 0.00293 0.00283 -1.75511 D71 2.39784 0.00002 -0.00009 0.00400 0.00391 2.40175 D72 -2.81029 -0.00004 -0.00010 0.00247 0.00237 -2.80792 D73 1.38658 -0.00006 -0.00010 0.00224 0.00214 1.38872 D74 -0.74083 -0.00002 -0.00010 0.00331 0.00322 -0.73761 D75 -1.22107 0.00009 -0.00010 0.00449 0.00439 -1.21668 D76 2.97580 0.00006 -0.00010 0.00426 0.00416 2.97996 D77 0.84839 0.00010 -0.00010 0.00533 0.00523 0.85363 D78 1.87801 -0.00005 -0.00010 0.00248 0.00238 1.88039 D79 -0.20830 -0.00008 -0.00010 0.00225 0.00214 -0.20616 D80 -2.33571 -0.00003 -0.00010 0.00332 0.00322 -2.33249 D81 1.75786 0.00004 0.00011 -0.00814 -0.00802 1.74983 D82 -0.33077 0.00002 0.00011 -0.00795 -0.00784 -0.33861 D83 -2.40518 0.00001 0.00011 -0.00825 -0.00814 -2.41332 D84 -2.97176 -0.00004 0.00010 -0.00926 -0.00916 -2.98092 D85 1.22280 -0.00005 0.00010 -0.00907 -0.00897 1.21383 D86 -0.85161 -0.00006 0.00010 -0.00938 -0.00928 -0.86089 D87 -1.37868 -0.00004 0.00010 -0.01007 -0.00997 -1.38865 D88 2.81589 -0.00005 0.00010 -0.00988 -0.00978 2.80610 D89 0.74147 -0.00006 0.00010 -0.01019 -0.01009 0.73138 D90 0.21239 0.00007 0.00011 -0.00819 -0.00808 0.20430 D91 -1.87624 0.00006 0.00011 -0.00800 -0.00789 -1.88413 D92 2.33253 0.00005 0.00011 -0.00830 -0.00820 2.32433 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.021868 0.001800 NO RMS Displacement 0.005382 0.001200 NO Predicted change in Energy=-4.928686D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 04 13:53:58 2001, MaxMem= 6291456 cpu: 3.0 (Enter C:\G98W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.739902 -0.609491 0.621814 2 8 0 -2.203268 -0.040153 0.037132 3 1 0 -2.784014 0.513700 -0.519682 4 44 0 0.038304 0.001242 0.000869 5 7 0 -0.044124 2.206625 0.019320 6 7 0 2.209431 0.034452 -0.039166 7 7 0 -0.048287 -0.050360 -2.205025 8 7 0 0.024518 -2.205892 -0.021077 9 7 0 0.026664 0.053257 2.206730 10 1 0 0.622206 2.625626 0.678056 11 1 0 2.567801 0.301511 -0.963213 12 1 0 0.101071 0.865202 -2.644010 13 1 0 -0.901156 -2.529073 -0.325351 14 1 0 0.209552 -0.859749 2.638071 15 1 0 -0.982296 2.506054 0.309266 16 1 0 2.607527 -0.883778 0.189156 17 1 0 -0.977484 -0.378320 -2.493022 18 1 0 0.209168 -2.629562 0.895252 19 1 0 -0.895800 0.365861 2.531250 20 1 0 0.711133 -2.599182 -0.675016 21 1 0 0.718909 0.705644 2.592231 22 1 0 2.599595 0.703027 0.635044 23 1 0 0.142654 2.628296 -0.897383 24 1 0 0.638731 -0.693249 -2.615545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.976715 0.000000 3 H 1.602035 0.976761 0.000000 4 Ru 2.911528 2.242248 2.915316 0.000000 5 N 3.944708 3.116125 3.265504 2.207000 0.000000 6 N 5.034625 4.413989 5.039352 2.171749 3.130537 7 N 3.943151 3.109875 3.262323 2.208196 3.168866 8 N 3.256352 3.107547 3.941148 2.207287 4.413236 9 N 3.256544 3.112632 3.942746 2.206505 3.070304 10 H 4.666146 3.937064 4.182959 2.772528 1.026397 11 H 5.613729 4.886771 5.374353 2.723595 3.378903 12 H 4.572904 3.649407 3.600005 2.783119 2.985603 13 H 2.821862 2.832245 3.583488 2.718731 4.824949 14 H 3.581509 3.641198 4.562807 2.779472 4.040402 15 H 3.590750 2.836901 2.811195 2.722282 1.026594 16 H 5.371911 4.886570 5.614634 2.723898 4.075621 17 H 3.586330 2.831711 2.820163 2.719446 3.723568 18 H 3.585035 3.641601 4.565225 2.783926 4.921394 19 H 2.828069 2.845162 3.591017 2.721824 3.228553 20 H 4.189306 3.943288 4.682972 2.769788 4.914092 21 H 4.192314 3.952703 4.689490 2.770300 3.074903 22 H 5.498464 4.896663 5.509309 2.730364 3.103090 23 H 4.593512 3.673866 3.630366 2.778338 1.026176 24 H 4.680028 3.942104 4.191008 2.772806 3.977194 6 7 8 9 10 6 N 0.000000 7 N 3.129764 0.000000 8 N 3.129427 3.069405 0.000000 9 N 3.131913 4.413609 3.172835 0.000000 10 H 3.122158 3.990316 4.918291 3.051000 0.000000 11 H 1.026456 2.917161 3.693641 4.070326 3.446827 12 H 3.452613 1.026289 4.039463 4.918788 3.795628 13 H 4.040954 3.225613 1.026597 3.733726 5.467941 14 H 3.459293 4.917028 2.986203 1.026198 4.019922 15 H 4.051832 3.705306 4.829622 3.261072 1.650676 16 H 1.026528 3.671517 2.909316 3.407272 4.061581 17 H 4.043292 1.026600 3.233349 4.825168 4.651713 18 H 3.459937 4.041074 1.026279 2.991789 5.275868 19 H 4.044667 4.829474 3.738352 1.026632 3.293207 20 H 3.096002 3.068247 1.026525 3.975977 5.397901 21 H 3.097806 4.916685 3.973487 1.026364 2.712886 22 H 1.026538 3.955359 3.939965 3.084214 2.758315 23 H 3.425804 2.986903 4.914392 4.034824 1.646811 24 H 3.103928 1.026560 3.065389 4.917950 4.675789 11 12 13 14 15 11 H 0.000000 12 H 3.037694 0.000000 13 H 4.522470 4.231045 0.000000 14 H 4.458599 5.557661 3.578014 0.000000 15 H 4.368342 3.547946 5.075611 4.262917 0.000000 16 H 1.653615 4.167503 3.909293 3.427542 4.938849 17 H 3.920654 1.653005 3.054564 5.288567 4.021499 18 H 4.196217 4.975082 1.653115 2.483880 5.304482 19 H 4.920564 5.293998 4.067043 1.653884 3.086280 20 H 3.456052 4.031262 1.651260 3.775415 5.468085 21 H 4.027767 5.274979 4.647611 1.646815 3.368606 22 H 1.648227 4.125665 4.860461 3.488078 4.023305 23 H 3.361488 2.482123 5.292940 4.966927 1.654224 24 H 2.727831 1.648835 3.314587 5.273745 4.627935 16 17 18 19 20 16 H 0.000000 17 H 4.505760 0.000000 18 H 3.049338 4.237527 0.000000 19 H 4.395487 5.079743 3.587479 0.000000 20 H 2.699206 3.329986 1.648828 4.653371 0.000000 21 H 3.444984 5.469234 3.776662 1.651198 4.647240 22 H 1.648281 4.873356 4.109501 3.990873 4.023323 23 H 4.426153 3.583366 5.555451 4.237042 5.262998 24 H 3.432026 1.651164 4.032310 5.474121 2.720933 21 22 23 24 21 H 0.000000 22 H 2.714326 0.000000 23 H 4.025676 3.477291 0.000000 24 H 5.392982 4.044861 3.772378 0.000000 Stoichiometry H17N5ORu(2+) Framework group C1[X(H17N5ORu)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.119398 2.774321 -0.744989 2 8 0 0.100535 2.201334 0.045772 3 1 0 0.122886 2.745237 0.856779 4 44 0 -0.003274 -0.038011 -0.001523 5 7 0 -1.581509 0.044656 1.538993 6 7 0 -0.095477 -2.207289 -0.048684 7 7 0 1.584398 -0.092094 1.532263 8 7 0 1.582941 -0.024880 -1.536406 9 7 0 -1.586843 0.114103 -1.530521 10 1 0 -2.371265 -0.578505 1.335412 11 1 0 0.346657 -2.623888 0.778707 12 1 0 1.234278 -0.269432 2.480545 13 1 0 2.067472 0.879644 -1.505325 14 1 0 -1.247972 -0.040619 -2.486716 15 1 0 -1.956118 0.999288 1.586316 16 1 0 0.379917 -2.589713 -0.874220 17 1 0 2.061070 0.816984 1.548590 18 1 0 1.233462 -0.150637 -2.493118 19 1 0 -1.995773 1.055256 -1.499202 20 1 0 2.290811 -0.751620 -1.379806 21 1 0 -2.352157 -0.552407 -1.377280 22 1 0 -1.061346 -2.553947 -0.075276 23 1 0 -1.246880 -0.200284 2.477644 24 1 0 2.299098 -0.803643 1.340617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3914817 1.3885745 1.3505780 Isotopes: H-1,O-16,H-1,Ru-102,N-14,N-14,N-14,N-14,N-14,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Leave Link 202 at Wed Jul 04 13:53:59 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions 264 primitive gaussians 37 alpha electrons 37 beta electrons nuclear repulsion energy 511.3395272929 Hartrees. Leave Link 301 at Wed Jul 04 13:54:02 2001, MaxMem= 6291456 cpu: 2.0 (Enter C:\G98W\l302.exe) One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2612 LenP2D= 11116. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-04 NBFU= 110 Leave Link 302 at Wed Jul 04 13:54:21 2001, MaxMem= 6291456 cpu: 18.0 (Enter C:\G98W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 04 13:54:22 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Wed Jul 04 13:54:24 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l502.exe) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000 ScaDFX= 0.8000 0.7200 1.0000 0.8100 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Virtual orbitals will be shifted by 0.100 hartree. Integral symmetry usage will be decided dynamically. IEnd= 52099 IEndB= 52099 NGot= 6291456 MDV= 6262214 LenX= 6262214 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. No pruned grid is available for atomic number 44. E=-0.964030041111080D+03 DIIS: error= 3.63D-03 at cycle 1. T= 137. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=7.16D-04 MaxDP=1.81D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 7.16D-04 CP: 1.00D+00 E=-0.964033471693220D+03 Delta-E= -0.003430582141 DIIS: error= 1.15D-03 at cycle 2. T= 89. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.65D-04 MaxDP=6.73D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.09D-04 CP: 1.00D+00 1.17D+00 E=-0.964033624307541D+03 Delta-E= -0.000152614321 DIIS: error= 7.36D-04 at cycle 3. Coeff: 0.502D-01-0.105D+01 RMSDP=1.12D-04 MaxDP=4.48D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.20D-05 CP: 1.00D+00 1.28D+00 1.58D+00 E=-0.964033681512286D+03 Delta-E= -0.000057204745 DIIS: error= 4.74D-04 at cycle 4. Coeff: 0.312D+00-0.516D+00-0.796D+00 RMSDP=8.03D-05 MaxDP=3.25D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.46D-05 CP: 1.00D+00 1.35D+00 2.09D+00 1.28D+00 E=-0.964033710106196D+03 Delta-E= -0.000028593910 DIIS: error= 2.89D-04 at cycle 5. Coeff: 0.402D-01 0.354D+00 0.640D-02-0.140D+01 RMSDP=6.90D-05 MaxDP=2.86D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 8.93D-06 CP: 1.00D+00 1.41D+00 2.53D+00 1.73D+00 1.40D+00 E=-0.964033722849200D+03 Delta-E= -0.000012743004 DIIS: error= 1.29D-04 at cycle 6. Coeff:-0.389D-01 0.341D+00 0.168D+00-0.747D+00-0.722D+00 RMSDP=3.50D-05 MaxDP=1.39D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.50D-06 CP: 9.99D-01 1.44D+00 2.74D+00 1.98D+00 1.71D+00 CP: 1.07D+00 E=-0.964033725818070D+03 Delta-E= -0.000002968871 DIIS: error= 5.21D-05 at cycle 7. Coeff:-0.290D-01 0.952D-01 0.904D-01-0.133D-01-0.234D+00-0.910D+00 RMSDP=1.60D-05 MaxDP=6.13D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 9.99D-01 1.45D+00 2.83D+00 2.11D+00 1.88D+00 CP: 1.21D+00 1.08D+00 E=-0.964033726332732D+03 Delta-E= -0.000000514661 DIIS: error= 1.89D-05 at cycle 8. Coeff:-0.486D-02 0.830D-02 0.180D-01 0.528D-01-0.724D-02-0.115D+00 Coeff:-0.952D+00 RMSDP=6.07D-06 MaxDP=2.24D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 7.15D-07 CP: 9.99D-01 1.46D+00 2.87D+00 2.15D+00 1.94D+00 CP: 1.27D+00 1.21D+00 1.39D+00 E=-0.964033726402556D+03 Delta-E= -0.000000069824 DIIS: error= 7.01D-06 at cycle 9. Coeff: 0.553D-02-0.211D-01-0.133D-01 0.386D-01 0.659D-01 0.205D+00 Coeff:-0.526D+00-0.755D+00 RMSDP=2.35D-06 MaxDP=8.44D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.41D-07 CP: 9.99D-01 1.46D+00 2.89D+00 2.17D+00 1.96D+00 CP: 1.30D+00 1.28D+00 1.65D+00 1.12D+00 E=-0.964033726413511D+03 Delta-E= -0.000000010955 DIIS: error= 2.55D-06 at cycle 10. Coeff: 0.212D-02-0.598D-02-0.550D-02 0.293D-02 0.203D-01 0.683D-01 Coeff: 0.311D-01-0.799D-01-0.103D+01 RMSDP=8.84D-07 MaxDP=3.13D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 9.78D-08 CP: 9.99D-01 1.46D+00 2.89D+00 2.17D+00 1.97D+00 CP: 1.31D+00 1.30D+00 1.79D+00 1.27D+00 1.15D+00 E=-0.964033726414889D+03 Delta-E= -0.000000001378 DIIS: error= 9.23D-07 at cycle 11. Coeff: 0.120D-03-0.324D-04-0.298D-03-0.195D-02 0.935D-03 0.641D-03 Coeff: 0.644D-01 0.393D-01-0.767D-01-0.103D+01 RMSDP=3.17D-07 MaxDP=1.12D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 3.16D-08 CP: 9.99D-01 1.46D+00 2.89D+00 2.17D+00 1.97D+00 CP: 1.31D+00 1.32D+00 1.84D+00 1.34D+00 1.27D+00 CP: 1.42D+00 E=-0.964033726415097D+03 Delta-E= -0.000000000209 DIIS: error= 3.36D-07 at cycle 12. Coeff:-0.311D-03 0.106D-02 0.802D-03-0.183D-02-0.306D-02-0.120D-01 Coeff: 0.392D-01 0.426D-01 0.161D+00-0.577D+00-0.651D+00 RMSDP=1.15D-07 MaxDP=3.99D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.46D-08 CP: 9.99D-01 1.46D+00 2.89D+00 2.17D+00 1.97D+00 CP: 1.31D+00 1.32D+00 1.86D+00 1.37D+00 1.33D+00 CP: 1.65D+00 1.17D+00 E=-0.964033726414818D+03 Delta-E= 0.000000000279 DIIS: error= 1.23D-07 at cycle 13. Coeff:-0.468D-04 0.891D-04 0.793D-04 0.132D-03-0.573D-03-0.118D-02 Coeff:-0.355D-02 0.311D-02 0.347D-01 0.129D+00 0.904D-01-0.125D+01 RMSDP=4.37D-08 MaxDP=1.46D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 4.87D-09 CP: 9.99D-01 1.46D+00 2.89D+00 2.17D+00 1.98D+00 CP: 1.31D+00 1.32D+00 1.87D+00 1.39D+00 1.35D+00 CP: 1.78D+00 1.37D+00 1.37D+00 E=-0.964033726414697D+03 Delta-E= 0.000000000121 DIIS: error= 4.50D-08 at cycle 14. Coeff: 0.128D-04-0.698D-04-0.526D-04 0.197D-03 0.720D-04 0.665D-03 Coeff:-0.426D-02-0.157D-02-0.120D-02 0.101D+00 0.752D-01-0.183D+00 Coeff:-0.988D+00 RMSDP=1.64D-08 MaxDP=5.22D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 1.67D-09 CP: 9.99D-01 1.46D+00 2.89D+00 2.17D+00 1.98D+00 CP: 1.31D+00 1.32D+00 1.87D+00 1.39D+00 1.36D+00 CP: 1.83D+00 1.47D+00 1.57D+00 1.52D+00 E=-0.964033726415023D+03 Delta-E= -0.000000000325 DIIS: error= 1.66D-08 at cycle 15. Coeff: 0.223D-04-0.749D-04-0.587D-04 0.983D-04 0.214D-03 0.776D-03 Coeff:-0.192D-02-0.190D-02-0.106D-01 0.355D-01 0.255D-01 0.257D+00 Coeff:-0.515D+00-0.790D+00 RMSDP=6.49D-09 MaxDP=1.90D-07 SCF Done: E(RB+HF-LYP) = -452.694199122 A.U. after 15 cycles Convg = 0.6490D-08 -V/T = 2.1630 S**2 = 0.0000 KE= 3.892323803899D+02 PE=-2.036007721597D+03 EE= 6.827416147922D+02 Leave Link 502 at Wed Jul 04 15:06:58 2001, MaxMem= 6291456 cpu: 4353.0 (Enter C:\G98W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2612 LenP2D= 11116. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 04 15:07:25 2001, MaxMem= 6291456 cpu: 27.0 (Enter C:\G98W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 04 15:07:26 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. No pruned grid is available for atomic number 44. Leave Link 703 at Wed Jul 04 15:21:17 2001, MaxMem= 6291456 cpu: 830.0 (Enter C:\G98W\l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000041300 -0.000097765 0.000099311 2 8 0.000081112 0.000132033 0.000197823 3 1 0.000001895 0.000083957 -0.000150360 4 44 0.000161197 -0.000166794 -0.000350087 5 7 -0.000120158 0.000126576 0.000041163 6 7 0.000087848 0.000007561 0.000010930 7 7 -0.000138894 0.000034733 0.000024718 8 7 -0.000142903 0.000035267 0.000046838 9 7 -0.000038970 0.000007394 0.000168364 10 1 0.000048475 -0.000142744 -0.000051117 11 1 0.000007262 -0.000010629 0.000069965 12 1 0.000043185 -0.000016446 -0.000010171 13 1 0.000002171 -0.000045909 -0.000031238 14 1 0.000024363 0.000005019 -0.000025478 15 1 0.000019750 0.000003187 0.000041562 16 1 0.000011338 0.000073006 -0.000004149 17 1 0.000009887 -0.000037019 -0.000025881 18 1 0.000074846 0.000045467 0.000003786 19 1 0.000003292 0.000045041 -0.000051427 20 1 -0.000001678 -0.000054036 0.000037975 21 1 -0.000002560 -0.000087375 -0.000036124 22 1 -0.000096897 0.000022681 0.000018703 23 1 -0.000007627 0.000007525 0.000005148 24 1 0.000014368 0.000029270 -0.000030255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350087 RMS 0.000082498 Leave Link 716 at Wed Jul 04 15:21:18 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000181638 RMS 0.000048842 Search for a local minimum. Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 3 5 6 7 8 10 11 12 13 9 Trust test=-2.32D+00 RLast= 1.09D-01 DXMaxT set to 1.06D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.88684. Iteration 1 RMS(Cart)= 0.00483706 RMS(Int)= 0.00002152 Iteration 2 RMS(Cart)= 0.00002206 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84572 0.00014 0.00017 0.00000 0.00017 1.84589 R2 1.84581 0.00013 0.00017 0.00000 0.00017 1.84598 R3 4.23723 -0.00004 0.00370 0.00000 0.00370 4.24093 R4 4.17062 0.00000 -0.00040 0.00000 -0.00040 4.17023 R5 4.10401 0.00001 0.00000 0.00000 0.00000 4.10401 R6 4.17289 0.00004 -0.00063 0.00000 -0.00063 4.17226 R7 4.17117 0.00002 -0.00016 0.00000 -0.00016 4.17101 R8 4.16969 0.00005 -0.00054 0.00000 -0.00054 4.16915 R9 1.93961 -0.00006 0.00013 0.00000 0.00013 1.93974 R10 1.93998 0.00000 -0.00006 0.00000 -0.00006 1.93992 R11 1.93919 0.00000 -0.00002 0.00000 -0.00002 1.93917 R12 1.93972 -0.00007 0.00027 0.00000 0.00027 1.93999 R13 1.93986 -0.00006 0.00029 0.00000 0.00029 1.94015 R14 1.93988 -0.00001 0.00001 0.00000 0.00001 1.93989 R15 1.93941 0.00000 0.00009 0.00000 0.00009 1.93950 R16 1.93999 0.00001 -0.00006 0.00000 -0.00006 1.93993 R17 1.93992 0.00001 0.00000 0.00000 0.00000 1.93992 R18 1.93999 0.00002 -0.00007 0.00000 -0.00007 1.93992 R19 1.93939 0.00000 0.00004 0.00000 0.00004 1.93943 R20 1.93985 0.00000 0.00000 0.00000 0.00000 1.93985 R21 1.93923 -0.00001 -0.00003 0.00000 -0.00003 1.93920 R22 1.94005 0.00000 -0.00004 0.00000 -0.00004 1.94002 R23 1.93955 -0.00007 0.00021 0.00000 0.00021 1.93976 A1 1.92315 0.00009 -0.00104 0.00000 -0.00104 1.92211 A2 2.17694 0.00001 0.00097 0.00000 0.00097 2.17791 A3 2.18303 -0.00010 0.00001 0.00000 0.00001 2.18304 A4 1.55177 -0.00007 0.00102 0.00000 0.00102 1.55279 A5 1.54732 0.00002 0.00118 0.00000 0.00118 1.54850 A6 1.54625 0.00004 -0.00007 0.00000 -0.00007 1.54618 A7 1.54979 -0.00006 0.00060 0.00000 0.00060 1.55039 A8 1.59301 -0.00006 0.00071 0.00000 0.00071 1.59372 A9 1.60104 0.00002 -0.00023 0.00000 -0.00023 1.60081 A10 1.53868 -0.00002 0.00042 0.00000 0.00042 1.53910 A11 1.59194 0.00008 -0.00185 0.00000 -0.00185 1.59010 A12 1.59215 0.00009 -0.00167 0.00000 -0.00167 1.59048 A13 1.59414 -0.00004 0.00006 0.00000 0.00006 1.59421 A14 1.53725 0.00005 -0.00006 0.00000 -0.00006 1.53718 A15 1.60428 -0.00006 -0.00001 0.00000 -0.00001 1.60427 A16 1.97039 -0.00018 0.00211 0.00000 0.00211 1.97250 A17 1.90493 0.00003 -0.00230 0.00000 -0.00230 1.90263 A18 1.97833 0.00004 0.00046 0.00000 0.00046 1.97880 A19 1.86810 0.00007 -0.00011 0.00000 -0.00011 1.86800 A20 1.86233 0.00006 -0.00078 0.00000 -0.00078 1.86155 A21 1.87422 -0.00002 0.00057 0.00000 0.00057 1.87479 A22 1.94938 0.00006 -0.00060 0.00000 -0.00060 1.94878 A23 1.94972 0.00007 -0.00026 0.00000 -0.00026 1.94946 A24 1.95824 -0.00016 0.00088 0.00000 0.00088 1.95912 A25 1.87293 -0.00006 -0.00044 0.00000 -0.00044 1.87249 A26 1.86409 0.00005 0.00004 0.00000 0.00004 1.86412 A27 1.86408 0.00004 0.00038 0.00000 0.00038 1.86447 A28 1.98312 0.00000 0.00029 0.00000 0.00029 1.98341 A29 1.89991 0.00004 -0.00107 0.00000 -0.00107 1.89884 A30 1.96912 0.00002 -0.00010 0.00000 -0.00010 1.96901 A31 1.87206 0.00000 0.00073 0.00000 0.00073 1.87279 A32 1.86527 -0.00003 0.00006 0.00000 0.00006 1.86534 A33 1.86868 -0.00003 0.00014 0.00000 0.00014 1.86882 A34 1.90008 0.00006 -0.00220 0.00000 -0.00220 1.89788 A35 1.98536 -0.00009 0.00087 0.00000 0.00087 1.98623 A36 1.96628 0.00007 0.00060 0.00000 0.00060 1.96688 A37 1.87225 0.00003 0.00061 0.00000 0.00061 1.87286 A38 1.86888 -0.00007 0.00027 0.00000 0.00027 1.86916 A39 1.86532 -0.00001 -0.00014 0.00000 -0.00014 1.86518 A40 1.98045 -0.00002 0.00055 0.00000 0.00055 1.98100 A41 1.90491 -0.00006 -0.00115 0.00000 -0.00115 1.90376 A42 1.96808 0.00000 0.00112 0.00000 0.00112 1.96920 A43 1.87358 0.00005 0.00048 0.00000 0.00048 1.87406 A44 1.86235 0.00000 -0.00089 0.00000 -0.00089 1.86146 A45 1.86895 0.00003 -0.00016 0.00000 -0.00016 1.86879 A46 3.14383 -0.00010 0.00062 0.00000 0.00062 3.14445 A47 3.13930 0.00008 -0.00037 0.00000 -0.00037 3.13894 A48 3.14262 -0.00001 -0.00011 0.00000 -0.00011 3.14250 D1 -2.33367 0.00001 0.00269 0.00000 0.00269 -2.33098 D2 2.34802 -0.00002 0.00297 0.00000 0.00297 2.35099 D3 0.81021 -0.00007 0.00306 0.00000 0.00306 0.81327 D4 -0.79460 -0.00001 0.00308 0.00000 0.00308 -0.79152 D5 0.79477 0.00007 -0.00308 0.00000 -0.00308 0.79169 D6 -0.80673 0.00004 -0.00280 0.00000 -0.00280 -0.80953 D7 -2.34454 -0.00001 -0.00271 0.00000 -0.00271 -2.34725 D8 2.33383 0.00005 -0.00269 0.00000 -0.00269 2.33115 D9 2.64645 0.00007 -0.00724 0.00000 -0.00724 2.63921 D10 0.54985 -0.00001 -0.00550 0.00000 -0.00550 0.54435 D11 -1.54334 0.00002 -0.00648 0.00000 -0.00648 -1.54982 D12 -0.50566 0.00002 -0.01186 0.00000 -0.01186 -0.51752 D13 -2.60226 -0.00006 -0.01012 0.00000 -0.01012 -2.61238 D14 1.58773 -0.00003 -0.01110 0.00000 -0.01110 1.57663 D15 2.35969 -0.00002 -0.01155 0.00000 -0.01155 2.34814 D16 0.28457 -0.00003 -0.01119 0.00000 -0.01119 0.27337 D17 -1.80333 -0.00005 -0.01063 0.00000 -0.01063 -1.81396 D18 -0.78414 0.00008 -0.01217 0.00000 -0.01217 -0.79631 D19 -2.85926 0.00008 -0.01181 0.00000 -0.01181 -2.87108 D20 1.33603 0.00005 -0.01124 0.00000 -0.01124 1.32478 D21 -2.37677 0.00000 -0.01034 0.00000 -0.01034 -2.38710 D22 1.83129 -0.00001 -0.00998 0.00000 -0.00998 1.82131 D23 -0.25660 -0.00003 -0.00941 0.00000 -0.00941 -0.26601 D24 0.80931 0.00004 -0.01212 0.00000 -0.01212 0.79719 D25 -1.26582 0.00003 -0.01176 0.00000 -0.01176 -1.27758 D26 2.92947 0.00001 -0.01119 0.00000 -0.01119 2.91828 D27 2.68285 -0.00001 -0.01414 0.00000 -0.01414 2.66872 D28 0.60769 -0.00001 -0.01427 0.00000 -0.01427 0.59341 D29 -1.53470 0.00002 -0.01497 0.00000 -0.01497 -1.54967 D30 0.61161 0.00002 -0.01379 0.00000 -0.01379 0.59782 D31 -1.46355 0.00002 -0.01393 0.00000 -0.01393 -1.47748 D32 2.67725 0.00004 -0.01462 0.00000 -0.01462 2.66262 D33 -1.46454 -0.00002 -0.01349 0.00000 -0.01349 -1.47803 D34 2.74347 -0.00002 -0.01363 0.00000 -0.01363 2.72985 D35 0.60109 0.00001 -0.01432 0.00000 -0.01432 0.58677 D36 -1.30097 -0.00003 -0.00898 0.00000 -0.00898 -1.30994 D37 2.88428 -0.00004 -0.00782 0.00000 -0.00782 2.87646 D38 0.79154 -0.00003 -0.00874 0.00000 -0.00874 0.78280 D39 0.30056 0.00000 -0.00924 0.00000 -0.00924 0.29132 D40 -1.79739 -0.00002 -0.00808 0.00000 -0.00808 -1.80546 D41 2.39306 -0.00001 -0.00900 0.00000 -0.00900 2.38406 D42 1.83824 0.00005 -0.00937 0.00000 -0.00937 1.82887 D43 -0.25970 0.00004 -0.00821 0.00000 -0.00821 -0.26791 D44 -2.35244 0.00005 -0.00913 0.00000 -0.00913 -2.36157 D45 -2.84015 0.00000 -0.00942 0.00000 -0.00942 -2.84957 D46 1.34509 -0.00002 -0.00826 0.00000 -0.00826 1.33683 D47 -0.74764 -0.00001 -0.00918 0.00000 -0.00918 -0.75683 D48 1.76669 -0.00004 0.00977 0.00000 0.00977 1.77647 D49 -0.31805 -0.00006 0.00941 0.00000 0.00941 -0.30864 D50 -2.38973 -0.00007 0.01000 0.00000 0.01000 -2.37973 D51 0.21565 0.00003 0.00871 0.00000 0.00871 0.22436 D52 -1.86910 0.00001 0.00834 0.00000 0.00834 -1.86076 D53 2.34240 0.00000 0.00894 0.00000 0.00894 2.35134 D54 -1.37802 0.00008 0.00806 0.00000 0.00806 -1.36996 D55 2.82042 0.00006 0.00769 0.00000 0.00769 2.82812 D56 0.74874 0.00006 0.00829 0.00000 0.00829 0.75703 D57 -2.96947 -0.00001 0.00967 0.00000 0.00967 -2.95981 D58 1.22897 -0.00003 0.00930 0.00000 0.00930 1.23827 D59 -0.84272 -0.00003 0.00990 0.00000 0.00990 -0.83282 D60 -2.78584 0.00000 0.01778 0.00000 0.01778 -2.76806 D61 1.42075 0.00000 0.01710 0.00000 0.01710 1.43785 D62 -0.64973 0.00000 0.01729 0.00000 0.01729 -0.63244 D63 1.42469 -0.00001 0.01684 0.00000 0.01684 1.44153 D64 -0.65190 -0.00001 0.01616 0.00000 0.01616 -0.63575 D65 -2.72239 -0.00001 0.01634 0.00000 0.01634 -2.70604 D66 -0.64304 -0.00001 0.01742 0.00000 0.01742 -0.62561 D67 -2.71963 -0.00001 0.01674 0.00000 0.01674 -2.70289 D68 1.49307 -0.00001 0.01693 0.00000 0.01693 1.51000 D69 0.33144 0.00004 -0.00281 0.00000 -0.00281 0.32863 D70 -1.75511 0.00002 -0.00260 0.00000 -0.00260 -1.75771 D71 2.40175 0.00005 -0.00355 0.00000 -0.00355 2.39819 D72 -2.80792 -0.00006 -0.00220 0.00000 -0.00220 -2.81012 D73 1.38872 -0.00008 -0.00199 0.00000 -0.00199 1.38672 D74 -0.73761 -0.00005 -0.00294 0.00000 -0.00294 -0.74056 D75 -1.21668 0.00002 -0.00399 0.00000 -0.00399 -1.22067 D76 2.97996 0.00000 -0.00379 0.00000 -0.00379 2.97617 D77 0.85363 0.00003 -0.00474 0.00000 -0.00474 0.84889 D78 1.88039 -0.00002 -0.00221 0.00000 -0.00221 1.87818 D79 -0.20616 -0.00004 -0.00200 0.00000 -0.00200 -0.20816 D80 -2.33249 -0.00001 -0.00295 0.00000 -0.00295 -2.33544 D81 1.74983 0.00006 0.00723 0.00000 0.00723 1.75706 D82 -0.33861 0.00005 0.00706 0.00000 0.00706 -0.33155 D83 -2.41332 0.00005 0.00733 0.00000 0.00733 -2.40600 D84 -2.98092 -0.00001 0.00822 0.00000 0.00822 -2.97270 D85 1.21383 -0.00002 0.00806 0.00000 0.00806 1.22188 D86 -0.86089 -0.00002 0.00832 0.00000 0.00832 -0.85257 D87 -1.38865 -0.00007 0.00894 0.00000 0.00894 -1.37970 D88 2.80610 -0.00008 0.00877 0.00000 0.00878 2.81488 D89 0.73138 -0.00008 0.00904 0.00000 0.00904 0.74043 D90 0.20430 0.00002 0.00727 0.00000 0.00727 0.21158 D91 -1.88413 0.00001 0.00711 0.00000 0.00711 -1.87703 D92 2.32433 0.00001 0.00737 0.00000 0.00737 2.33171 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.019704 0.001800 NO RMS Displacement 0.004837 0.001200 NO Predicted change in Energy=-8.980875D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 04 15:21:22 2001, MaxMem= 6291456 cpu: 3.0 (Enter C:\G98W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.742907 -0.609435 0.623801 2 8 0 -2.205982 -0.041511 0.037865 3 1 0 -2.787328 0.513621 -0.517203 4 44 0 0.037508 0.001838 0.001318 5 7 0 -0.044541 2.207025 0.019691 6 7 0 2.208629 0.033147 -0.040328 7 7 0 -0.046686 -0.049217 -2.204349 8 7 0 0.025444 -2.205216 -0.021385 9 7 0 0.027420 0.053045 2.206918 10 1 0 0.613701 2.627593 0.685631 11 1 0 2.566092 0.291668 -0.967306 12 1 0 0.111343 0.864855 -2.643518 13 1 0 -0.901503 -2.526886 -0.323253 14 1 0 0.217994 -0.858348 2.638302 15 1 0 -0.986413 2.504326 0.299543 16 1 0 2.606018 -0.883779 0.195051 17 1 0 -0.978539 -0.369354 -2.492447 18 1 0 0.212858 -2.629890 0.893942 19 1 0 -0.897538 0.358342 2.531233 20 1 0 0.709798 -2.598272 -0.677829 21 1 0 0.714411 0.710727 2.593120 22 1 0 2.600518 0.707137 0.627470 23 1 0 0.151896 2.629402 -0.894652 24 1 0 0.635008 -0.698414 -2.613817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.976805 0.000000 3 H 1.601599 0.976850 0.000000 4 Ru 2.914078 2.244206 2.917273 0.000000 5 N 3.946971 3.118986 3.267836 2.206789 0.000000 6 N 5.037033 4.415935 5.041613 2.171747 3.131473 7 N 3.947390 3.112900 3.267165 2.207864 3.168120 8 N 3.259839 3.108761 3.943298 2.207204 4.412987 9 N 3.258811 3.114773 3.944080 2.206217 3.070630 10 H 4.663582 3.936284 4.181230 2.773963 1.026468 11 H 5.615076 4.888156 5.376891 2.723228 3.384990 12 H 4.582101 3.658048 3.612046 2.783058 2.986369 13 H 2.822108 2.830045 3.583104 2.716897 4.823059 14 H 3.589862 3.647623 4.568531 2.779601 4.040119 15 H 3.589697 2.834980 2.805936 2.720257 1.026562 16 H 5.373090 4.887685 5.616780 2.723801 4.075448 17 H 3.589100 2.831356 2.820098 2.718271 3.717649 18 H 3.590510 3.644634 4.568819 2.784514 4.922023 19 H 2.824939 2.844080 3.590039 2.720639 3.233122 20 H 4.191764 3.943478 4.683969 2.770160 4.913902 21 H 4.192147 3.952706 4.687765 2.770950 3.072044 22 H 5.503232 4.900056 5.511498 2.731032 3.100870 23 H 4.601701 3.682791 3.641158 2.778478 1.026164 24 H 4.679786 3.941340 4.192518 2.772416 3.979789 6 7 8 9 10 6 N 0.000000 7 N 3.126695 0.000000 8 N 3.126808 3.069017 0.000000 9 N 3.131802 4.413074 3.172551 0.000000 10 H 3.130809 3.994172 4.919549 3.047349 0.000000 11 H 1.026597 2.910857 3.685660 4.071547 3.464185 12 H 3.444844 1.026339 4.038354 4.918619 3.800374 13 H 4.038161 3.226155 1.026561 3.731046 5.466474 14 H 3.454338 4.916912 2.987485 1.026182 4.015133 15 H 4.053460 3.697722 4.827695 3.267218 1.650643 16 H 1.026681 3.672935 2.907302 3.402119 4.066906 17 H 4.041403 1.026566 3.237981 4.824355 4.649419 18 H 3.456549 4.040624 1.026302 2.992730 5.276854 19 H 4.045609 4.828643 3.733576 1.026613 3.292353 20 H 3.094716 3.065977 1.026524 3.977045 5.401659 21 H 3.102717 4.916553 3.976561 1.026477 2.706110 22 H 1.026544 3.949552 3.941296 3.089227 2.763870 23 H 3.420608 2.988267 4.914480 4.033961 1.646379 24 H 3.103918 1.026561 3.059856 4.916639 4.684990 11 12 13 14 15 11 H 0.000000 12 H 3.027214 0.000000 13 H 4.514783 4.232422 0.000000 14 H 4.453820 5.556837 3.578841 0.000000 15 H 4.372763 3.543239 5.070323 4.269423 0.000000 16 H 1.653585 4.163965 3.907831 3.416545 4.939204 17 H 3.915024 1.653462 3.060438 5.291067 4.006658 18 H 4.187775 4.973648 1.653474 2.486197 5.305821 19 H 4.923510 5.296456 4.058651 1.654150 3.097352 20 H 3.446937 4.026827 1.651397 3.777027 5.465244 21 H 4.034968 5.273503 4.647424 1.646350 3.371987 22 H 1.648366 4.113421 4.860754 3.488640 4.025357 23 H 3.361342 2.484714 5.293717 4.964930 1.654537 24 H 2.724031 1.648915 3.309208 5.271075 4.623226 16 17 18 19 20 16 H 0.000000 17 H 4.509582 0.000000 18 H 3.043775 4.242297 0.000000 19 H 4.390389 5.076758 3.583746 0.000000 20 H 2.701306 3.333376 1.648761 4.650073 0.000000 21 H 3.445484 5.467691 3.781334 1.651177 4.652806 22 H 1.648644 4.868507 4.111894 3.997795 4.025463 23 H 4.421833 3.580973 5.555442 4.242135 5.261828 24 H 3.436419 1.651225 4.026560 5.471469 2.713504 21 22 23 24 21 H 0.000000 22 H 2.724187 0.000000 23 H 4.020235 3.465214 0.000000 24 H 5.394829 4.042863 3.776676 0.000000 Stoichiometry H17N5ORu(2+) Framework group C1[X(H17N5ORu)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.004223 2.783648 -0.731129 2 8 0 0.010008 2.205815 0.056414 3 1 0 0.006755 2.746413 0.870035 4 44 0 -0.002279 -0.037609 -0.001530 5 7 0 -1.584221 -0.028945 1.537075 6 7 0 -0.002186 -2.208552 -0.060610 7 7 0 1.583889 -0.036713 1.534287 8 7 0 1.584332 0.047611 -1.533571 9 7 0 -1.588209 0.055646 -1.532387 10 1 0 -2.353450 -0.674804 1.325442 11 1 0 0.463946 -2.609903 0.761302 12 1 0 1.241433 -0.242107 2.479755 13 1 0 2.028257 0.972522 -1.497553 14 1 0 -1.243296 -0.087498 -2.488208 15 1 0 -1.989412 0.912496 1.594842 16 1 0 0.483710 -2.565599 -0.891572 17 1 0 2.017065 0.893575 1.561846 18 1 0 1.242898 -0.090077 -2.491569 19 1 0 -2.030382 0.981637 -1.501467 20 1 0 2.323053 -0.647931 -1.377802 21 1 0 -2.329741 -0.637649 -1.380309 22 1 0 -0.952219 -2.596837 -0.082152 23 1 0 -1.243061 -0.274490 2.473200 24 1 0 2.331387 -0.711498 1.334944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3915962 1.3881197 1.3501959 Isotopes: H-1,O-16,H-1,Ru-102,N-14,N-14,N-14,N-14,N-14,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Leave Link 202 at Wed Jul 04 15:21:23 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions 264 primitive gaussians 37 alpha electrons 37 beta electrons nuclear repulsion energy 511.3027304339 Hartrees. Leave Link 301 at Wed Jul 04 15:21:26 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l302.exe) One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2612 LenP2D= 11117. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-04 NBFU= 110 Leave Link 302 at Wed Jul 04 15:21:45 2001, MaxMem= 6291456 cpu: 18.0 (Enter C:\G98W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 04 15:21:47 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Wed Jul 04 15:21:48 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l502.exe) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000 ScaDFX= 0.8000 0.7200 1.0000 0.8100 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Virtual orbitals will be shifted by 0.100 hartree. Integral symmetry usage will be decided dynamically. IEnd= 52099 IEndB= 52099 NGot= 6291456 MDV= 6262214 LenX= 6262214 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. No pruned grid is available for atomic number 44. E=-0.963994045002318D+03 DIIS: error= 3.23D-03 at cycle 1. T= 115. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=6.35D-04 MaxDP=1.60D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 6.35D-04 CP: 1.00D+00 E=-0.963996740207100D+03 Delta-E= -0.002695204783 DIIS: error= 1.02D-03 at cycle 2. T= 66. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 37.00e < EF 0.00e >EF Err=0.0D+00 RMSDP=1.46D-04 MaxDP=5.97D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.58D-05 CP: 1.00D+00 1.17D+00 E=-0.963996860126205D+03 Delta-E= -0.000119919105 DIIS: error= 6.51D-04 at cycle 3. Coeff: 0.543D-01-0.105D+01 RMSDP=9.83D-05 MaxDP=4.02D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.18D-05 CP: 1.00D+00 1.28D+00 1.61D+00 E=-0.963996905248559D+03 Delta-E= -0.000045122354 DIIS: error= 4.21D-04 at cycle 4. Coeff: 0.313D+00-0.511D+00-0.802D+00 RMSDP=7.05D-05 MaxDP=2.90D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.83D-05 CP: 1.00D+00 1.35D+00 2.11D+00 1.40D+00 E=-0.963996927549733D+03 Delta-E= -0.000022301174 DIIS: error= 2.56D-04 at cycle 5. Coeff: 0.204D-01 0.404D+00 0.496D-01-0.147D+01 RMSDP=6.28D-05 MaxDP=2.64D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 8.17D-06 CP: 1.00D+00 1.41D+00 2.57D+00 1.88D+00 1.51D+00 E=-0.963996937703471D+03 Delta-E= -0.000010153738 DIIS: error= 1.10D-04 at cycle 6. Coeff:-0.399D-01 0.323D+00 0.168D+00-0.691D+00-0.760D+00 RMSDP=3.04D-05 MaxDP=1.20D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.06D-06 CP: 1.00D+00 1.44D+00 2.77D+00 2.18D+00 1.80D+00 CP: 9.08D-01 E=-0.963996939844287D+03 Delta-E= -0.000002140816 DIIS: error= 4.42D-05 at cycle 7. Coeff:-0.298D-01 0.102D+00 0.935D-01-0.169D-01-0.336D+00-0.812D+00 RMSDP=1.35D-05 MaxDP=5.25D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.68D-06 CP: 1.00D+00 1.45D+00 2.87D+00 2.31D+00 1.97D+00 CP: 1.08D+00 9.49D-01 E=-0.963996940225183D+03 Delta-E= -0.000000380897 DIIS: error= 1.62D-05 at cycle 8. Coeff:-0.781D-02 0.175D-01 0.271D-01 0.531D-01-0.662D-01-0.185D+00 Coeff:-0.839D+00 RMSDP=5.17D-06 MaxDP=1.94D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 6.36D-07 CP: 1.00D+00 1.46D+00 2.90D+00 2.36D+00 2.04D+00 CP: 1.13D+00 1.04D+00 1.35D+00 E=-0.963996940277055D+03 Delta-E= -0.000000051871 DIIS: error= 6.10D-06 at cycle 9. Coeff: 0.492D-02-0.192D-01-0.117D-01 0.335D-01 0.748D-01 0.159D+00 Coeff:-0.402D+00-0.839D+00 RMSDP=2.05D-06 MaxDP=7.55D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.84D-07 CP: 1.00D+00 1.46D+00 2.91D+00 2.37D+00 2.06D+00 CP: 1.16D+00 1.09D+00 1.57D+00 1.16D+00 E=-0.963996940285498D+03 Delta-E= -0.000000008444 DIIS: error= 2.21D-06 at cycle 10. Coeff: 0.201D-02-0.592D-02-0.517D-02 0.253D-02 0.278D-01 0.537D-01 Coeff: 0.304D-01-0.718D-01-0.103D+01 RMSDP=7.65D-07 MaxDP=2.77D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 8.65D-08 CP: 1.00D+00 1.46D+00 2.92D+00 2.38D+00 2.07D+00 CP: 1.16D+00 1.11D+00 1.69D+00 1.31D+00 1.18D+00 E=-0.963996940286601D+03 Delta-E= -0.000000001103 DIIS: error= 8.01D-07 at cycle 11. Coeff: 0.412D-03-0.913D-03-0.115D-02-0.126D-02 0.568D-02 0.867D-02 Coeff: 0.516D-01 0.415D-01-0.225D+00-0.880D+00 RMSDP=2.74D-07 MaxDP=9.85D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.79D-08 CP: 1.00D+00 1.46D+00 2.92D+00 2.38D+00 2.07D+00 CP: 1.16D+00 1.12D+00 1.74D+00 1.38D+00 1.31D+00 CP: 1.39D+00 E=-0.963996940286464D+03 Delta-E= 0.000000000137 DIIS: error= 2.91D-07 at cycle 12. Coeff:-0.290D-03 0.103D-02 0.665D-03-0.148D-02-0.409D-02-0.899D-02 Coeff: 0.282D-01 0.509D-01 0.160D+00-0.454D+00-0.772D+00 RMSDP=1.01D-07 MaxDP=3.56D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.30D-08 CP: 1.00D+00 1.46D+00 2.92D+00 2.38D+00 2.07D+00 CP: 1.16D+00 1.12D+00 1.76D+00 1.41D+00 1.38D+00 CP: 1.63D+00 1.15D+00 E=-0.963996940286471D+03 Delta-E= -0.000000000006 DIIS: error= 1.07D-07 at cycle 13. Coeff:-0.537D-04 0.118D-03 0.118D-03 0.912D-04-0.104D-02-0.802D-03 Coeff:-0.278D-02 0.336D-02 0.425D-01 0.100D+00 0.991D-01-0.124D+01 RMSDP=3.81D-08 MaxDP=1.30D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 4.26D-09 CP: 1.00D+00 1.46D+00 2.92D+00 2.38D+00 2.07D+00 CP: 1.17D+00 1.12D+00 1.76D+00 1.42D+00 1.41D+00 CP: 1.76D+00 1.33D+00 1.38D+00 E=-0.963996940286360D+03 Delta-E= 0.000000000111 DIIS: error= 3.94D-08 at cycle 14. Coeff:-0.148D-05-0.368D-04-0.292D-05 0.183D-03-0.168D-03 0.386D-03 Coeff:-0.393D-02-0.245D-02 0.945D-02 0.102D+00 0.120D+00-0.491D+00 Coeff:-0.735D+00 RMSDP=1.42D-08 MaxDP=4.64D-07 Cycle 15 Pass 1 IDiag 1: RMSU= 1.56D-09 CP: 1.00D+00 1.46D+00 2.92D+00 2.38D+00 2.07D+00 CP: 1.17D+00 1.12D+00 1.77D+00 1.43D+00 1.42D+00 CP: 1.81D+00 1.43D+00 1.58D+00 1.45D+00 E=-0.963996940286144D+03 Delta-E= 0.000000000215 DIIS: error= 1.46D-08 at cycle 15. Coeff: 0.212D-04-0.737D-04-0.513D-04 0.797D-04 0.332D-03 0.510D-03 Coeff:-0.130D-02-0.286D-02-0.108D-01 0.275D-01 0.350D-01 0.228D+00 Coeff:-0.286D+00-0.991D+00 RMSDP=5.87D-09 MaxDP=1.73D-07 SCF Done: E(RB+HF-LYP) = -452.694209852 A.U. after 15 cycles Convg = 0.5871D-08 -V/T = 2.1630 S**2 = 0.0000 KE= 3.892313178593D+02 PE=-2.035933659707D+03 EE= 6.827054015613D+02 Leave Link 502 at Wed Jul 04 16:34:04 2001, MaxMem= 6291456 cpu: 4335.0 (Enter C:\G98W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2612 LenP2D= 11117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 04 16:34:32 2001, MaxMem= 6291456 cpu: 27.0 (Enter C:\G98W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 04 16:34:33 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. No pruned grid is available for atomic number 44. Leave Link 703 at Wed Jul 04 16:48:22 2001, MaxMem= 6291456 cpu: 829.0 (Enter C:\G98W\l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000055542 -0.000106305 0.000095770 2 8 0.000095042 0.000123672 0.000098832 3 1 0.000059741 0.000075192 -0.000155601 4 44 0.000600433 -0.000141307 -0.000161314 5 7 -0.000180532 0.000130676 0.000019029 6 7 0.000088928 -0.000002664 -0.000069836 7 7 -0.000214921 0.000013973 0.000012064 8 7 -0.000205098 0.000030075 0.000014610 9 7 -0.000039458 0.000053669 0.000185131 10 1 0.000037885 -0.000182816 0.000006968 11 1 -0.000045270 0.000016556 0.000148110 12 1 -0.000029685 -0.000041378 -0.000001207 13 1 0.000010102 -0.000128138 -0.000004138 14 1 -0.000051370 -0.000024160 -0.000060476 15 1 0.000039057 0.000119555 0.000019110 16 1 -0.000065028 0.000091139 -0.000006760 17 1 0.000018018 -0.000008523 -0.000101334 18 1 -0.000004489 0.000046965 -0.000007990 19 1 0.000001668 0.000013880 0.000045318 20 1 -0.000004325 0.000040873 0.000030870 21 1 -0.000041329 -0.000058494 -0.000109212 22 1 -0.000074222 -0.000047016 0.000005915 23 1 -0.000061094 -0.000037617 -0.000022552 24 1 0.000010404 0.000022192 0.000018691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000600433 RMS 0.000108785 Leave Link 716 at Wed Jul 04 16:48:23 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000253634 RMS 0.000061730 Search for a local minimum. Step number 14 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 3 5 6 7 8 10 11 12 13 14 9 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.86404. Iteration 1 RMS(Cart)= 0.00053323 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84589 0.00009 0.00002 0.00000 0.00002 1.84591 R2 1.84598 0.00009 0.00002 0.00000 0.00002 1.84600 R3 4.24093 -0.00021 0.00041 0.00000 0.00041 4.24134 R4 4.17023 0.00004 -0.00004 0.00000 -0.00004 4.17018 R5 4.10401 -0.00010 0.00000 0.00000 0.00000 4.10401 R6 4.17226 0.00008 -0.00007 0.00000 -0.00007 4.17219 R7 4.17101 0.00001 -0.00002 0.00000 -0.00002 4.17099 R8 4.16915 0.00006 -0.00006 0.00000 -0.00006 4.16909 R9 1.93974 -0.00005 0.00001 0.00000 0.00001 1.93976 R10 1.93992 0.00001 -0.00001 0.00000 -0.00001 1.93991 R11 1.93917 -0.00001 0.00000 0.00000 0.00000 1.93917 R12 1.93999 -0.00015 0.00003 0.00000 0.00003 1.94002 R13 1.94015 -0.00011 0.00003 0.00000 0.00003 1.94018 R14 1.93989 -0.00005 0.00000 0.00000 0.00000 1.93989 R15 1.93950 -0.00004 0.00001 0.00000 0.00001 1.93951 R16 1.93993 0.00001 -0.00001 0.00000 -0.00001 1.93992 R17 1.93992 -0.00001 0.00000 0.00000 0.00000 1.93992 R18 1.93992 0.00003 -0.00001 0.00000 -0.00001 1.93991 R19 1.93943 -0.00003 0.00000 0.00000 0.00000 1.93943 R20 1.93985 -0.00004 0.00000 0.00000 0.00000 1.93985 R21 1.93920 -0.00001 0.00000 0.00000 0.00000 1.93920 R22 1.94002 0.00002 0.00000 0.00000 0.00000 1.94001 R23 1.93976 -0.00011 0.00002 0.00000 0.00002 1.93978 A1 1.92211 0.00017 -0.00012 0.00000 -0.00012 1.92200 A2 2.17791 -0.00007 0.00011 0.00000 0.00011 2.17802 A3 2.18304 -0.00010 0.00000 0.00000 0.00000 2.18304 A4 1.55279 -0.00008 0.00011 0.00000 0.00011 1.55291 A5 1.54850 -0.00007 0.00013 0.00000 0.00013 1.54863 A6 1.54618 -0.00002 -0.00001 0.00000 -0.00001 1.54618 A7 1.55039 -0.00006 0.00007 0.00000 0.00007 1.55046 A8 1.59372 0.00000 0.00008 0.00000 0.00008 1.59380 A9 1.60081 0.00002 -0.00003 0.00000 -0.00003 1.60078 A10 1.53910 -0.00001 0.00005 0.00000 0.00005 1.53915 A11 1.59010 0.00012 -0.00020 0.00000 -0.00020 1.58989 A12 1.59048 0.00010 -0.00018 0.00000 -0.00018 1.59030 A13 1.59421 0.00000 0.00001 0.00000 0.00001 1.59421 A14 1.53718 0.00002 -0.00001 0.00000 -0.00001 1.53718 A15 1.60427 -0.00004 0.00000 0.00000 0.00000 1.60427 A16 1.97250 -0.00025 0.00023 0.00000 0.00023 1.97273 A17 1.90263 0.00020 -0.00025 0.00000 -0.00025 1.90238 A18 1.97880 -0.00003 0.00005 0.00000 0.00005 1.97885 A19 1.86800 0.00002 -0.00001 0.00000 -0.00001 1.86798 A20 1.86155 0.00014 -0.00009 0.00000 -0.00009 1.86146 A21 1.87479 -0.00007 0.00006 0.00000 0.00006 1.87485 A22 1.94878 0.00003 -0.00007 0.00000 -0.00007 1.94871 A23 1.94946 -0.00002 -0.00003 0.00000 -0.00003 1.94943 A24 1.95912 -0.00008 0.00010 0.00000 0.00010 1.95922 A25 1.87249 0.00001 -0.00005 0.00000 -0.00005 1.87245 A26 1.86412 0.00003 0.00000 0.00000 0.00000 1.86413 A27 1.86447 0.00004 0.00004 0.00000 0.00004 1.86451 A28 1.98341 0.00001 0.00003 0.00000 0.00003 1.98344 A29 1.89884 0.00014 -0.00012 0.00000 -0.00012 1.89872 A30 1.96901 -0.00005 -0.00001 0.00000 -0.00001 1.96900 A31 1.87279 -0.00006 0.00008 0.00000 0.00008 1.87287 A32 1.86534 0.00000 0.00001 0.00000 0.00001 1.86534 A33 1.86882 -0.00004 0.00002 0.00000 0.00002 1.86884 A34 1.89788 0.00019 -0.00024 0.00000 -0.00024 1.89764 A35 1.98623 -0.00008 0.00010 0.00000 0.00010 1.98633 A36 1.96688 -0.00006 0.00007 0.00000 0.00007 1.96695 A37 1.87286 -0.00005 0.00007 0.00000 0.00007 1.87293 A38 1.86916 -0.00006 0.00003 0.00000 0.00003 1.86919 A39 1.86518 0.00005 -0.00002 0.00000 -0.00002 1.86517 A40 1.98100 -0.00007 0.00006 0.00000 0.00006 1.98106 A41 1.90376 0.00008 -0.00013 0.00000 -0.00013 1.90363 A42 1.96920 -0.00009 0.00012 0.00000 0.00012 1.96932 A43 1.87406 0.00000 0.00005 0.00000 0.00005 1.87412 A44 1.86146 0.00008 -0.00010 0.00000 -0.00010 1.86137 A45 1.86879 0.00001 -0.00002 0.00000 -0.00002 1.86877 A46 3.14445 -0.00005 0.00007 0.00000 0.00007 3.14451 A47 3.13894 0.00004 -0.00004 0.00000 -0.00004 3.13890 A48 3.14250 -0.00002 -0.00001 0.00000 -0.00001 3.14249 D1 -2.33098 0.00000 0.00030 0.00000 0.00030 -2.33068 D2 2.35099 -0.00002 0.00033 0.00000 0.00033 2.35131 D3 0.81327 -0.00005 0.00034 0.00000 0.00034 0.81361 D4 -0.79152 -0.00001 0.00034 0.00000 0.00034 -0.79118 D5 0.79169 0.00004 -0.00034 0.00000 -0.00034 0.79135 D6 -0.80953 0.00002 -0.00031 0.00000 -0.00031 -0.80984 D7 -2.34725 0.00000 -0.00030 0.00000 -0.00030 -2.34755 D8 2.33115 0.00004 -0.00030 0.00000 -0.00030 2.33085 D9 2.63921 0.00004 -0.00080 0.00000 -0.00080 2.63841 D10 0.54435 -0.00001 -0.00061 0.00000 -0.00061 0.54374 D11 -1.54982 0.00002 -0.00071 0.00000 -0.00071 -1.55054 D12 -0.51752 0.00002 -0.00131 0.00000 -0.00131 -0.51883 D13 -2.61238 -0.00003 -0.00112 0.00000 -0.00112 -2.61350 D14 1.57663 0.00000 -0.00122 0.00000 -0.00122 1.57541 D15 2.34814 0.00001 -0.00127 0.00000 -0.00127 2.34687 D16 0.27337 0.00001 -0.00123 0.00000 -0.00123 0.27214 D17 -1.81396 -0.00002 -0.00117 0.00000 -0.00117 -1.81513 D18 -0.79631 0.00007 -0.00134 0.00000 -0.00134 -0.79765 D19 -2.87108 0.00006 -0.00130 0.00000 -0.00130 -2.87238 D20 1.32478 0.00003 -0.00124 0.00000 -0.00124 1.32355 D21 -2.38710 -0.00006 -0.00114 0.00000 -0.00114 -2.38824 D22 1.82131 -0.00006 -0.00110 0.00000 -0.00110 1.82021 D23 -0.26601 -0.00009 -0.00104 0.00000 -0.00104 -0.26705 D24 0.79719 0.00007 -0.00134 0.00000 -0.00134 0.79585 D25 -1.27758 0.00006 -0.00130 0.00000 -0.00130 -1.27887 D26 2.91828 0.00003 -0.00123 0.00000 -0.00123 2.91705 D27 2.66872 -0.00001 -0.00156 0.00000 -0.00156 2.66716 D28 0.59341 0.00000 -0.00157 0.00000 -0.00157 0.59184 D29 -1.54967 0.00002 -0.00165 0.00000 -0.00165 -1.55132 D30 0.59782 0.00001 -0.00152 0.00000 -0.00152 0.59630 D31 -1.47748 0.00002 -0.00154 0.00000 -0.00154 -1.47902 D32 2.66262 0.00003 -0.00161 0.00000 -0.00161 2.66101 D33 -1.47803 0.00000 -0.00149 0.00000 -0.00149 -1.47952 D34 2.72985 0.00000 -0.00150 0.00000 -0.00150 2.72834 D35 0.58677 0.00002 -0.00158 0.00000 -0.00158 0.58519 D36 -1.30994 0.00000 -0.00099 0.00000 -0.00099 -1.31093 D37 2.87646 -0.00003 -0.00086 0.00000 -0.00086 2.87560 D38 0.78280 -0.00001 -0.00096 0.00000 -0.00096 0.78183 D39 0.29132 0.00002 -0.00102 0.00000 -0.00102 0.29030 D40 -1.80546 0.00000 -0.00089 0.00000 -0.00089 -1.80635 D41 2.38406 0.00002 -0.00099 0.00000 -0.00099 2.38307 D42 1.82887 0.00004 -0.00103 0.00000 -0.00103 1.82784 D43 -0.26791 0.00002 -0.00091 0.00000 -0.00091 -0.26882 D44 -2.36157 0.00004 -0.00101 0.00000 -0.00101 -2.36258 D45 -2.84957 0.00000 -0.00104 0.00000 -0.00104 -2.85061 D46 1.33683 -0.00002 -0.00091 0.00000 -0.00091 1.33592 D47 -0.75683 0.00000 -0.00101 0.00000 -0.00101 -0.75784 D48 1.77647 -0.00002 0.00108 0.00000 0.00108 1.77754 D49 -0.30864 -0.00004 0.00104 0.00000 0.00104 -0.30761 D50 -2.37973 -0.00005 0.00110 0.00000 0.00110 -2.37863 D51 0.22436 0.00006 0.00096 0.00000 0.00096 0.22532 D52 -1.86076 0.00004 0.00092 0.00000 0.00092 -1.85984 D53 2.35134 0.00003 0.00099 0.00000 0.00099 2.35233 D54 -1.36996 0.00006 0.00089 0.00000 0.00089 -1.36907 D55 2.82812 0.00004 0.00085 0.00000 0.00085 2.82896 D56 0.75703 0.00003 0.00091 0.00000 0.00091 0.75794 D57 -2.95981 -0.00004 0.00107 0.00000 0.00107 -2.95874 D58 1.23827 -0.00006 0.00103 0.00000 0.00103 1.23929 D59 -0.83282 -0.00007 0.00109 0.00000 0.00109 -0.83173 D60 -2.76806 -0.00003 0.00196 0.00000 0.00196 -2.76610 D61 1.43785 -0.00001 0.00189 0.00000 0.00189 1.43974 D62 -0.63244 -0.00001 0.00191 0.00000 0.00191 -0.63054 D63 1.44153 -0.00002 0.00186 0.00000 0.00186 1.44338 D64 -0.63575 0.00000 0.00178 0.00000 0.00178 -0.63397 D65 -2.70604 0.00000 0.00180 0.00000 0.00180 -2.70424 D66 -0.62561 -0.00002 0.00192 0.00000 0.00192 -0.62369 D67 -2.70289 0.00001 0.00185 0.00000 0.00185 -2.70104 D68 1.51000 0.00000 0.00187 0.00000 0.00187 1.51187 D69 0.32863 0.00001 -0.00031 0.00000 -0.00031 0.32832 D70 -1.75771 -0.00001 -0.00029 0.00000 -0.00029 -1.75800 D71 2.39819 0.00003 -0.00039 0.00000 -0.00039 2.39780 D72 -2.81012 -0.00004 -0.00024 0.00000 -0.00024 -2.81036 D73 1.38672 -0.00007 -0.00022 0.00000 -0.00022 1.38650 D74 -0.74056 -0.00003 -0.00032 0.00000 -0.00032 -0.74088 D75 -1.22067 0.00008 -0.00044 0.00000 -0.00044 -1.22111 D76 2.97617 0.00005 -0.00042 0.00000 -0.00042 2.97576 D77 0.84889 0.00010 -0.00052 0.00000 -0.00052 0.84837 D78 1.87818 -0.00005 -0.00024 0.00000 -0.00024 1.87794 D79 -0.20816 -0.00007 -0.00022 0.00000 -0.00022 -0.20838 D80 -2.33544 -0.00003 -0.00033 0.00000 -0.00033 -2.33577 D81 1.75706 0.00004 0.00080 0.00000 0.00080 1.75786 D82 -0.33155 0.00003 0.00078 0.00000 0.00078 -0.33077 D83 -2.40600 0.00002 0.00081 0.00000 0.00081 -2.40519 D84 -2.97270 -0.00003 0.00091 0.00000 0.00091 -2.97179 D85 1.22188 -0.00005 0.00089 0.00000 0.00089 1.22277 D86 -0.85257 -0.00006 0.00092 0.00000 0.00092 -0.85165 D87 -1.37970 -0.00004 0.00099 0.00000 0.00099 -1.37872 D88 2.81488 -0.00005 0.00097 0.00000 0.00097 2.81585 D89 0.74043 -0.00006 0.00100 0.00000 0.00100 0.74142 D90 0.21158 0.00006 0.00080 0.00000 0.00080 0.21238 D91 -1.87703 0.00005 0.00078 0.00000 0.00078 -1.87624 D92 2.33171 0.00004 0.00081 0.00000 0.00081 2.33252 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.002171 0.001800 NO RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-6.750853D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 04 16:48:26 2001, MaxMem= 6291456 cpu: 2.0 (Enter C:\G98W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.743083 -0.609460 0.623933 2 8 0 -2.206126 -0.041692 0.037859 3 1 0 -2.787538 0.513581 -0.517017 4 44 0 0.037575 0.001873 0.001280 5 7 0 -0.044432 2.207038 0.019644 6 7 0 2.208696 0.032973 -0.040543 7 7 0 -0.046355 -0.049122 -2.204362 8 7 0 0.025701 -2.205172 -0.021507 9 7 0 0.027658 0.052991 2.206851 10 1 0 0.612913 2.627779 0.686373 11 1 0 2.566057 0.290551 -0.967840 12 1 0 0.112629 0.864782 -2.643550 13 1 0 -0.901386 -2.526675 -0.323109 14 1 0 0.219078 -0.858221 2.638240 15 1 0 -0.986705 2.504105 0.298381 16 1 0 2.606007 -0.883806 0.195613 17 1 0 -0.978496 -0.368394 -2.492471 18 1 0 0.213419 -2.629956 0.893710 19 1 0 -0.897571 0.357481 2.531144 20 1 0 0.709805 -2.598202 -0.678226 21 1 0 0.714067 0.711254 2.593132 22 1 0 2.600774 0.707556 0.626545 23 1 0 0.153068 2.629492 -0.894432 24 1 0 0.634749 -0.699011 -2.613714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.976815 0.000000 3 H 1.601551 0.976860 0.000000 4 Ru 2.914358 2.244422 2.917489 0.000000 5 N 3.947220 3.119302 3.268093 2.206766 0.000000 6 N 5.037298 4.416150 5.041862 2.171747 3.131576 7 N 3.947857 3.113233 3.267699 2.207827 3.168038 8 N 3.260223 3.108895 3.943535 2.207195 4.412960 9 N 3.259061 3.115009 3.944227 2.206186 3.070666 10 H 4.663296 3.936195 4.181034 2.774121 1.026476 11 H 5.615223 4.888307 5.377171 2.723188 3.385661 12 H 4.583113 3.658999 3.613372 2.783051 2.986457 13 H 2.822136 2.829803 3.583062 2.716695 4.822851 14 H 3.590782 3.648331 4.569161 2.779615 4.040086 15 H 3.589588 2.834774 2.805363 2.720034 1.026558 16 H 5.373220 4.887808 5.617015 2.723791 4.075427 17 H 3.589409 2.831321 2.820095 2.718141 3.716995 18 H 3.591113 3.644968 4.569215 2.784578 4.922092 19 H 2.824597 2.843963 3.589934 2.720509 3.233626 20 H 4.192034 3.943498 4.684079 2.770201 4.913881 21 H 4.192126 3.952705 4.687573 2.771021 3.071730 22 H 5.503758 4.900430 5.511739 2.731105 3.100627 23 H 4.602601 3.683774 3.642346 2.778493 1.026162 24 H 4.679757 3.941253 4.192680 2.772373 3.980074 6 7 8 9 10 6 N 0.000000 7 N 3.126356 0.000000 8 N 3.126519 3.068974 0.000000 9 N 3.131790 4.413015 3.172520 0.000000 10 H 3.131765 3.994594 4.919688 3.046951 0.000000 11 H 1.026612 2.910165 3.684778 4.071679 3.466097 12 H 3.443987 1.026344 4.038228 4.918599 3.800899 13 H 4.037852 3.226215 1.026557 3.730750 5.466311 14 H 3.453793 4.916898 2.987629 1.026180 4.014609 15 H 4.053634 3.696883 4.827483 3.267897 1.650640 16 H 1.026698 3.673091 2.907082 3.401551 4.067493 17 H 4.041193 1.026562 3.238492 4.824266 4.649160 18 H 3.456176 4.040574 1.026305 2.992834 5.276965 19 H 4.045711 4.828552 3.733049 1.026610 3.292263 20 H 3.094575 3.065727 1.026524 3.977162 5.402073 21 H 3.103260 4.916539 3.976899 1.026489 2.705370 22 H 1.026544 3.948909 3.941441 3.089782 2.764494 23 H 3.420036 2.988421 4.914489 4.033862 1.646331 24 H 3.103920 1.026561 3.059248 4.916494 4.685999 11 12 13 14 15 11 H 0.000000 12 H 3.026063 0.000000 13 H 4.513934 4.232571 0.000000 14 H 4.453290 5.556741 3.578934 0.000000 15 H 4.373243 3.542721 5.069742 4.270140 0.000000 16 H 1.653582 4.163573 3.907672 3.415334 4.939239 17 H 3.914405 1.653512 3.061087 5.291343 4.005018 18 H 4.186841 4.973486 1.653513 2.486456 5.305969 19 H 4.923829 5.296727 4.057725 1.654179 3.098576 20 H 3.445931 4.026336 1.651412 3.777207 5.464929 21 H 4.035762 5.273342 4.647401 1.646299 3.372362 22 H 1.648381 4.112068 4.860784 3.488703 4.025579 23 H 3.361332 2.485006 5.293803 4.964702 1.654571 24 H 2.723616 1.648923 3.308616 5.270783 4.622701 16 17 18 19 20 16 H 0.000000 17 H 4.510001 0.000000 18 H 3.043166 4.242823 0.000000 19 H 4.389824 5.076431 3.583333 0.000000 20 H 2.701542 3.333750 1.648754 4.649707 0.000000 21 H 3.445540 5.467519 3.781847 1.651174 4.653418 22 H 1.648684 4.867967 4.112156 3.998559 4.025695 23 H 4.421354 3.580711 5.555438 4.242693 5.261700 24 H 3.436907 1.651232 4.025928 5.471174 2.712688 21 22 23 24 21 H 0.000000 22 H 2.725278 0.000000 23 H 4.019634 3.463882 0.000000 24 H 5.395033 4.042643 3.777153 0.000000 Stoichiometry H17N5ORu(2+) Framework group C1[X(H17N5ORu)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.009497 2.784366 -0.729633 2 8 0 -0.000775 2.206079 0.057561 3 1 0 -0.007033 2.746246 0.871462 4 44 0 -0.002158 -0.037565 -0.001529 5 7 0 -1.584316 -0.037615 1.536844 6 7 0 0.008886 -2.208444 -0.061897 7 7 0 1.583712 -0.030035 1.534524 8 7 0 1.584281 0.056154 -1.533239 9 7 0 -1.588230 0.048620 -1.532609 10 1 0 -2.351011 -0.686206 1.324331 11 1 0 0.477765 -2.607854 0.759417 12 1 0 1.242273 -0.238609 2.479669 13 1 0 2.023345 0.983357 -1.496684 14 1 0 -1.242615 -0.093121 -2.488383 15 1 0 -1.993188 0.902160 1.595750 16 1 0 0.495996 -2.562514 -0.893442 17 1 0 2.011699 0.902611 1.563316 18 1 0 1.243818 -0.082956 -2.491381 19 1 0 -2.034363 0.972709 -1.501748 20 1 0 2.326564 -0.635601 -1.377543 21 1 0 -2.326836 -0.647838 -1.380658 22 1 0 -0.939147 -2.601618 -0.082889 23 1 0 -1.242325 -0.283082 2.472684 24 1 0 2.334956 -0.700402 1.334357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3916203 1.3880583 1.3501537 Isotopes: H-1,O-16,H-1,Ru-102,N-14,N-14,N-14,N-14,N-14,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Leave Link 202 at Wed Jul 04 16:48:29 2001, MaxMem= 6291456 cpu: 2.0 (Enter C:\G98W\l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions 264 primitive gaussians 37 alpha electrons 37 beta electrons nuclear repulsion energy 511.2986934825 Hartrees. Leave Link 301 at Wed Jul 04 16:48:31 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l302.exe) One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2612 LenP2D= 11117. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-04 NBFU= 110 Leave Link 302 at Wed Jul 04 16:48:50 2001, MaxMem= 6291456 cpu: 18.0 (Enter C:\G98W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 04 16:48:52 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Wed Jul 04 16:48:53 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l502.exe) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000 ScaDFX= 0.8000 0.7200 1.0000 0.8100 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Virtual orbitals will be shifted by 0.100 hartree. Integral symmetry usage will be decided dynamically. IEnd= 52099 IEndB= 52099 NGot= 6291456 MDV= 6262214 LenX= 6262214 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. No pruned grid is available for atomic number 44. E=-0.963992863298549D+03 DIIS: error= 3.79D-04 at cycle 1. RMSDP=7.52D-05 MaxDP=1.91D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.52D-05 CP: 1.00D+00 E=-0.963992901160118D+03 Delta-E= -0.000037861569 DIIS: error= 1.21D-04 at cycle 2. RMSDP=1.73D-05 MaxDP=7.11D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 1.00D+00 1.17D+00 E=-0.963992902849498D+03 Delta-E= -0.000001689380 DIIS: error= 7.74D-05 at cycle 3. Coeff: 0.261D+00-0.126D+01 RMSDP=1.27D-05 MaxDP=5.25D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.76D-06 CP: 1.00D+00 1.29D+00 1.70D+00 E=-0.963992903531331D+03 Delta-E= -0.000000681833 DIIS: error= 4.72D-05 at cycle 4. Coeff: 0.296D+00-0.496D+00-0.800D+00 RMSDP=7.87D-06 MaxDP=3.21D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.04D-06 CP: 1.00D+00 1.36D+00 2.18D+00 1.40D+00 E=-0.963992903800730D+03 Delta-E= -0.000000269399 DIIS: error= 2.90D-05 at cycle 5. Coeff: 0.163D-02 0.549D+00-0.302D+00-0.125D+01 RMSDP=7.18D-06 MaxDP=3.02D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 9.33D-07 CP: 1.00D+00 1.41D+00 2.63D+00 1.92D+00 1.28D+00 E=-0.963992903936169D+03 Delta-E= -0.000000135439 DIIS: error= 1.23D-05 at cycle 6. Coeff:-0.481D-01 0.302D+00 0.393D-01-0.292D+00-0.100D+01 RMSDP=3.52D-06 MaxDP=1.40D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.51D-07 CP: 1.00D+00 1.44D+00 2.84D+00 2.22D+00 1.59D+00 CP: 1.04D+00 E=-0.963992903962560D+03 Delta-E= -0.000000026391 DIIS: error= 4.73D-06 at cycle 7. Coeff:-0.333D-01 0.123D+00 0.853D-01 0.121D-01-0.591D+00-0.597D+00 RMSDP=1.45D-06 MaxDP=5.56D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.10D-07 CP: 1.00D+00 1.45D+00 2.92D+00 2.34D+00 1.70D+00 CP: 1.22D+00 9.00D-01 E=-0.963992903967182D+03 Delta-E= -0.000000004621 DIIS: error= 1.76D-06 at cycle 8. Coeff: 0.137D-02-0.147D-01 0.164D-01 0.423D-01 0.512D-01 0.748D-01 Coeff:-0.117D+01 RMSDP=5.76D-07 MaxDP=2.15D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.58D-08 CP: 1.00D+00 1.46D+00 2.95D+00 2.39D+00 1.76D+00 CP: 1.30D+00 9.63D-01 1.38D+00 E=-0.963992903967923D+03 Delta-E= -0.000000000741 DIIS: error= 6.40D-07 at cycle 9. Coeff: 0.487D-02-0.208D-01-0.194D-02 0.182D-01 0.108D+00 0.106D+00 Coeff:-0.446D+00-0.769D+00 RMSDP=2.15D-07 MaxDP=7.90D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.67D-08 CP: 1.00D+00 1.46D+00 2.97D+00 2.41D+00 1.78D+00 CP: 1.32D+00 1.03D+00 1.57D+00 1.22D+00 E=-0.963992903967977D+03 Delta-E= -0.000000000054 DIIS: error= 2.32D-07 at cycle 10. Coeff: 0.216D-02-0.694D-02-0.448D-02 0.809D-03 0.466D-01 0.330D-01 Coeff: 0.474D-01-0.265D+00-0.854D+00 RMSDP=8.06D-08 MaxDP=2.90D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.09D-08 CP: 1.00D+00 1.46D+00 2.97D+00 2.41D+00 1.79D+00 CP: 1.33D+00 1.06D+00 1.67D+00 1.36D+00 1.13D+00 E=-0.963992903968051D+03 Delta-E= -0.000000000073 DIIS: error= 8.41D-08 at cycle 11. Coeff:-0.698D-04 0.671D-03-0.694D-03-0.113D-02-0.157D-02-0.345D-02 Coeff: 0.608D-01 0.479D-01 0.343D-01-0.114D+01 RMSDP=2.91D-08 MaxDP=1.04D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.86D-09 CP: 1.00D+00 1.46D+00 2.97D+00 2.42D+00 1.79D+00 CP: 1.33D+00 1.07D+00 1.71D+00 1.44D+00 1.27D+00 CP: 1.37D+00 E=-0.963992903968440D+03 Delta-E= -0.000000000389 DIIS: error= 3.05D-08 at cycle 12. Coeff:-0.276D-03 0.113D-02 0.753D-04-0.739D-03-0.620D-02-0.527D-02 Coeff: 0.339D-01 0.638D-01 0.119D+00-0.566D+00-0.640D+00 RMSDP=1.05D-08 MaxDP=3.70D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 1.23D-09 CP: 1.00D+00 1.46D+00 2.97D+00 2.42D+00 1.79D+00 CP: 1.33D+00 1.07D+00 1.72D+00 1.48D+00 1.35D+00 CP: 1.56D+00 1.23D+00 E=-0.963992903968252D+03 Delta-E= 0.000000000188 DIIS: error= 1.13D-08 at cycle 13. Coeff:-0.603D-04 0.137D-03 0.178D-03 0.504D-04-0.160D-02-0.199D-03 Coeff:-0.289D-02 0.127D-01 0.301D-01 0.126D+00-0.515D-01-0.111D+01 RMSDP=4.01D-09 MaxDP=1.37D-07 SCF Done: E(RB+HF-LYP) = -452.694210486 A.U. after 13 cycles Convg = 0.4007D-08 -V/T = 2.1630 S**2 = 0.0000 KE= 3.892312028466D+02 PE=-2.035925532572D+03 EE= 6.827014257572D+02 Leave Link 502 at Wed Jul 04 17:50:23 2001, MaxMem= 6291456 cpu: 3689.0 (Enter C:\G98W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2612 LenP2D= 11117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 04 17:50:50 2001, MaxMem= 6291456 cpu: 26.0 (Enter C:\G98W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 04 17:50:51 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. No pruned grid is available for atomic number 44. Leave Link 703 at Wed Jul 04 18:04:41 2001, MaxMem= 6291456 cpu: 829.0 (Enter C:\G98W\l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000066715 -0.000108074 0.000096053 2 8 0.000097434 0.000118129 0.000083578 3 1 0.000066508 0.000074877 -0.000156277 4 44 0.000643054 -0.000133000 -0.000133379 5 7 -0.000186465 0.000129377 0.000015567 6 7 0.000096213 -0.000002536 -0.000073852 7 7 -0.000222982 0.000010585 0.000010373 8 7 -0.000211073 0.000029043 0.000009922 9 7 -0.000040714 0.000057325 0.000185036 10 1 0.000034707 -0.000188694 0.000011778 11 1 -0.000051681 0.000019806 0.000152096 12 1 -0.000038081 -0.000041676 0.000000749 13 1 0.000011968 -0.000135984 -0.000001746 14 1 -0.000059249 -0.000028325 -0.000065302 15 1 0.000040612 0.000133102 0.000015977 16 1 -0.000072207 0.000093613 -0.000007690 17 1 0.000019828 -0.000005497 -0.000109074 18 1 -0.000014095 0.000047490 -0.000006777 19 1 0.000001937 0.000010528 0.000056361 20 1 -0.000005220 0.000048593 0.000030065 21 1 -0.000046323 -0.000055501 -0.000116847 22 1 -0.000074351 -0.000052885 0.000005188 23 1 -0.000066839 -0.000042254 -0.000026218 24 1 0.000010304 0.000021957 0.000024417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000643054 RMS 0.000113302 Leave Link 716 at Wed Jul 04 18:04:42 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000262698 RMS 0.000064973 Search for a local minimum. Step number 15 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 3 5 6 7 8 10 11 12 13 14 15 9 Eigenvalues --- 0.00016 0.00173 0.00192 0.00230 0.00230 Eigenvalues --- 0.00232 0.00241 0.02323 0.02608 0.02667 Eigenvalues --- 0.02714 0.02867 0.03025 0.03055 0.03087 Eigenvalues --- 0.03124 0.03201 0.04247 0.05756 0.06205 Eigenvalues --- 0.07399 0.09706 0.09897 0.10326 0.10576 Eigenvalues --- 0.10835 0.10863 0.10876 0.10992 0.11065 Eigenvalues --- 0.11149 0.11923 0.14167 0.15400 0.15674 Eigenvalues --- 0.15973 0.15986 0.15993 0.15994 0.15996 Eigenvalues --- 0.15997 0.15999 0.16014 0.16031 0.16044 Eigenvalues --- 0.16082 0.16208 0.16350 0.17429 0.39879 Eigenvalues --- 0.42931 0.43107 0.43142 0.43176 0.43178 Eigenvalues --- 0.43182 0.43200 0.43203 0.43232 0.43262 Eigenvalues --- 0.43317 0.43342 0.43351 0.43419 0.43623 Eigenvalues --- 0.551491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.06917794D-05. Quartic linear search produced a step of -0.85166. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.00512148 RMS(Int)= 0.00002389 Iteration 2 RMS(Cart)= 0.00002453 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84591 0.00009 0.00000 -0.00021 -0.00021 1.84571 R2 1.84600 0.00009 0.00000 -0.00021 -0.00021 1.84579 R3 4.24134 -0.00023 0.00005 -0.00299 -0.00294 4.23841 R4 4.17018 0.00004 -0.00001 0.00012 0.00012 4.17030 R5 4.10401 -0.00010 0.00000 0.00028 0.00028 4.10428 R6 4.17219 0.00008 -0.00001 0.00007 0.00006 4.17224 R7 4.17099 0.00001 0.00000 0.00009 0.00009 4.17108 R8 4.16909 0.00006 -0.00001 0.00011 0.00010 4.16919 R9 1.93976 -0.00005 0.00000 -0.00006 -0.00006 1.93970 R10 1.93991 0.00001 0.00000 0.00001 0.00001 1.93993 R11 1.93917 -0.00001 0.00000 -0.00003 -0.00003 1.93914 R12 1.94002 -0.00015 0.00000 -0.00011 -0.00011 1.93991 R13 1.94018 -0.00012 0.00000 -0.00012 -0.00011 1.94006 R14 1.93989 -0.00006 0.00000 -0.00014 -0.00014 1.93975 R15 1.93951 -0.00004 0.00000 -0.00003 -0.00002 1.93949 R16 1.93992 0.00001 0.00000 0.00000 -0.00001 1.93991 R17 1.93992 -0.00002 0.00000 -0.00006 -0.00006 1.93986 R18 1.93991 0.00003 0.00000 0.00002 0.00002 1.93993 R19 1.93943 -0.00003 0.00000 -0.00001 -0.00001 1.93942 R20 1.93985 -0.00004 0.00000 -0.00008 -0.00008 1.93977 R21 1.93920 -0.00001 0.00000 -0.00005 -0.00005 1.93915 R22 1.94001 0.00002 0.00000 0.00003 0.00003 1.94004 R23 1.93978 -0.00011 0.00000 -0.00010 -0.00009 1.93969 A1 1.92200 0.00018 -0.00002 0.00060 0.00058 1.92258 A2 2.17802 -0.00008 0.00001 0.00090 0.00091 2.17893 A3 2.18304 -0.00010 0.00000 -0.00146 -0.00146 2.18158 A4 1.55291 -0.00007 0.00002 -0.00085 -0.00083 1.55208 A5 1.54863 -0.00008 0.00002 -0.00023 -0.00021 1.54841 A6 1.54618 -0.00003 0.00000 -0.00027 -0.00027 1.54590 A7 1.55046 -0.00006 0.00001 -0.00060 -0.00060 1.54986 A8 1.59380 0.00000 0.00001 0.00054 0.00055 1.59435 A9 1.60078 0.00002 0.00000 -0.00030 -0.00030 1.60048 A10 1.53915 0.00000 0.00001 0.00080 0.00081 1.53996 A11 1.58989 0.00013 -0.00003 0.00040 0.00037 1.59027 A12 1.59030 0.00011 -0.00002 0.00058 0.00056 1.59085 A13 1.59421 0.00001 0.00000 0.00043 0.00044 1.59465 A14 1.53718 0.00002 0.00000 0.00050 0.00050 1.53767 A15 1.60427 -0.00004 0.00000 -0.00109 -0.00109 1.60318 A16 1.97273 -0.00026 0.00003 -0.00166 -0.00163 1.97110 A17 1.90238 0.00022 -0.00003 0.00167 0.00164 1.90402 A18 1.97885 -0.00004 0.00001 -0.00011 -0.00011 1.97874 A19 1.86798 0.00002 0.00000 -0.00023 -0.00023 1.86776 A20 1.86146 0.00014 -0.00001 0.00056 0.00054 1.86200 A21 1.87485 -0.00008 0.00001 -0.00021 -0.00020 1.87465 A22 1.94871 0.00003 -0.00001 -0.00014 -0.00015 1.94857 A23 1.94943 -0.00002 0.00000 -0.00010 -0.00010 1.94933 A24 1.95922 -0.00008 0.00001 -0.00034 -0.00033 1.95889 A25 1.87245 0.00001 -0.00001 0.00011 0.00011 1.87255 A26 1.86413 0.00003 0.00000 0.00023 0.00023 1.86436 A27 1.86451 0.00004 0.00001 0.00029 0.00029 1.86480 A28 1.98344 0.00001 0.00000 -0.00007 -0.00007 1.98338 A29 1.89872 0.00015 -0.00002 0.00233 0.00231 1.90103 A30 1.96900 -0.00006 0.00000 -0.00206 -0.00206 1.96694 A31 1.87287 -0.00007 0.00001 -0.00022 -0.00021 1.87266 A32 1.86534 0.00000 0.00000 0.00035 0.00035 1.86570 A33 1.86884 -0.00004 0.00000 -0.00030 -0.00030 1.86854 A34 1.89764 0.00020 -0.00003 0.00159 0.00156 1.89920 A35 1.98633 -0.00008 0.00001 -0.00062 -0.00060 1.98573 A36 1.96695 -0.00007 0.00001 -0.00090 -0.00089 1.96605 A37 1.87293 -0.00005 0.00001 -0.00028 -0.00027 1.87266 A38 1.86919 -0.00006 0.00000 -0.00009 -0.00009 1.86910 A39 1.86517 0.00005 0.00000 0.00032 0.00032 1.86549 A40 1.98106 -0.00008 0.00001 -0.00090 -0.00089 1.98017 A41 1.90363 0.00010 -0.00002 0.00126 0.00125 1.90488 A42 1.96932 -0.00010 0.00002 -0.00043 -0.00041 1.96891 A43 1.87412 0.00000 0.00001 -0.00016 -0.00015 1.87396 A44 1.86137 0.00009 -0.00001 0.00047 0.00046 1.86182 A45 1.86877 0.00000 0.00000 -0.00024 -0.00024 1.86854 A46 3.14451 -0.00004 0.00001 -0.00016 -0.00015 3.14437 A47 3.13890 0.00004 -0.00001 0.00024 0.00023 3.13913 A48 3.14249 -0.00002 0.00000 -0.00056 -0.00056 3.14193 D1 -2.33068 0.00000 0.00004 0.00055 0.00059 -2.33009 D2 2.35131 -0.00002 0.00004 0.00082 0.00087 2.35218 D3 0.81361 -0.00004 0.00005 0.00031 0.00036 0.81396 D4 -0.79118 0.00000 0.00005 0.00138 0.00143 -0.78975 D5 0.79135 0.00004 -0.00005 0.00328 0.00324 0.79459 D6 -0.80984 0.00002 -0.00004 0.00356 0.00352 -0.80633 D7 -2.34755 0.00000 -0.00004 0.00305 0.00301 -2.34454 D8 2.33085 0.00004 -0.00004 0.00412 0.00408 2.33493 D9 2.63841 0.00004 -0.00011 -0.00754 -0.00765 2.63076 D10 0.54374 -0.00001 -0.00008 -0.00764 -0.00772 0.53602 D11 -1.55054 0.00002 -0.00010 -0.00769 -0.00778 -1.55832 D12 -0.51883 0.00002 -0.00018 -0.00503 -0.00521 -0.52404 D13 -2.61350 -0.00002 -0.00015 -0.00513 -0.00528 -2.61877 D14 1.57541 0.00000 -0.00016 -0.00518 -0.00534 1.57007 D15 2.34687 0.00002 -0.00017 -0.00946 -0.00963 2.33723 D16 0.27214 0.00001 -0.00017 -0.00926 -0.00943 0.26271 D17 -1.81513 -0.00002 -0.00016 -0.01008 -0.01024 -1.82536 D18 -0.79765 0.00006 -0.00018 -0.00930 -0.00948 -0.80713 D19 -2.87238 0.00006 -0.00017 -0.00910 -0.00928 -2.88165 D20 1.32355 0.00003 -0.00017 -0.00992 -0.01009 1.31346 D21 -2.38824 -0.00006 -0.00015 -0.00971 -0.00986 -2.39811 D22 1.82021 -0.00007 -0.00015 -0.00951 -0.00966 1.81055 D23 -0.26705 -0.00010 -0.00014 -0.01033 -0.01047 -0.27752 D24 0.79585 0.00007 -0.00018 -0.00887 -0.00905 0.78681 D25 -1.27887 0.00007 -0.00017 -0.00867 -0.00884 -1.28772 D26 2.91705 0.00004 -0.00017 -0.00949 -0.00965 2.90740 D27 2.66716 -0.00001 -0.00021 -0.01596 -0.01617 2.65098 D28 0.59184 0.00001 -0.00021 -0.01604 -0.01625 0.57558 D29 -1.55132 0.00002 -0.00022 -0.01567 -0.01589 -1.56721 D30 0.59630 0.00001 -0.00020 -0.01548 -0.01568 0.58062 D31 -1.47902 0.00002 -0.00021 -0.01555 -0.01576 -1.49478 D32 2.66101 0.00003 -0.00022 -0.01518 -0.01539 2.64562 D33 -1.47952 0.00000 -0.00020 -0.01613 -0.01633 -1.49585 D34 2.72834 0.00001 -0.00020 -0.01620 -0.01641 2.71194 D35 0.58519 0.00002 -0.00021 -0.01583 -0.01604 0.56915 D36 -1.31093 0.00000 -0.00013 -0.00827 -0.00841 -1.31934 D37 2.87560 -0.00002 -0.00012 -0.00826 -0.00837 2.86722 D38 0.78183 0.00000 -0.00013 -0.00831 -0.00844 0.77339 D39 0.29030 0.00002 -0.00014 -0.00855 -0.00869 0.28161 D40 -1.80635 0.00000 -0.00012 -0.00853 -0.00865 -1.81501 D41 2.38307 0.00002 -0.00013 -0.00859 -0.00872 2.37434 D42 1.82784 0.00004 -0.00014 -0.00803 -0.00817 1.81967 D43 -0.26882 0.00002 -0.00012 -0.00801 -0.00813 -0.27695 D44 -2.36258 0.00004 -0.00013 -0.00807 -0.00821 -2.37079 D45 -2.85061 0.00000 -0.00014 -0.00910 -0.00924 -2.85985 D46 1.33592 -0.00002 -0.00012 -0.00908 -0.00920 1.32672 D47 -0.75784 0.00000 -0.00014 -0.00914 -0.00928 -0.76712 D48 1.77754 -0.00001 0.00014 0.01195 0.01209 1.78963 D49 -0.30761 -0.00004 0.00014 0.01065 0.01079 -0.29681 D50 -2.37863 -0.00005 0.00015 0.01076 0.01091 -2.36772 D51 0.22532 0.00006 0.00013 0.01279 0.01292 0.23824 D52 -1.85984 0.00004 0.00012 0.01150 0.01162 -1.84821 D53 2.35233 0.00003 0.00013 0.01160 0.01174 2.36406 D54 -1.36907 0.00006 0.00012 0.01225 0.01237 -1.35670 D55 2.82896 0.00004 0.00011 0.01096 0.01107 2.84003 D56 0.75794 0.00002 0.00012 0.01106 0.01118 0.76912 D57 -2.95874 -0.00004 0.00014 0.01167 0.01181 -2.94693 D58 1.23929 -0.00007 0.00014 0.01038 0.01051 1.24981 D59 -0.83173 -0.00008 0.00015 0.01048 0.01063 -0.82110 D60 -2.76610 -0.00003 0.00026 0.02099 0.02126 -2.74484 D61 1.43974 -0.00001 0.00025 0.02114 0.02139 1.46113 D62 -0.63054 -0.00001 0.00026 0.02086 0.02112 -0.60942 D63 1.44338 -0.00002 0.00025 0.01974 0.01999 1.46337 D64 -0.63397 0.00000 0.00024 0.01988 0.02012 -0.61385 D65 -2.70424 0.00000 0.00024 0.01961 0.01985 -2.68439 D66 -0.62369 -0.00002 0.00026 0.02019 0.02045 -0.60324 D67 -2.70104 0.00001 0.00025 0.02034 0.02058 -2.68046 D68 1.51187 0.00000 0.00025 0.02006 0.02031 1.53218 D69 0.32832 0.00001 -0.00004 -0.00619 -0.00624 0.32209 D70 -1.75800 -0.00002 -0.00004 -0.00656 -0.00660 -1.76459 D71 2.39780 0.00002 -0.00005 -0.00581 -0.00586 2.39194 D72 -2.81036 -0.00004 -0.00003 -0.00635 -0.00638 -2.81674 D73 1.38650 -0.00006 -0.00003 -0.00671 -0.00674 1.37976 D74 -0.74088 -0.00002 -0.00004 -0.00597 -0.00601 -0.74689 D75 -1.22111 0.00009 -0.00006 -0.00596 -0.00602 -1.22713 D76 2.97576 0.00006 -0.00006 -0.00632 -0.00638 2.96937 D77 0.84837 0.00010 -0.00007 -0.00558 -0.00565 0.84272 D78 1.87794 -0.00005 -0.00003 -0.00678 -0.00681 1.87113 D79 -0.20838 -0.00008 -0.00003 -0.00715 -0.00718 -0.21556 D80 -2.33577 -0.00003 -0.00004 -0.00640 -0.00644 -2.34221 D81 1.75786 0.00004 0.00011 0.00935 0.00946 1.76731 D82 -0.33077 0.00002 0.00010 0.00925 0.00936 -0.32141 D83 -2.40519 0.00001 0.00011 0.00897 0.00908 -2.39611 D84 -2.97179 -0.00004 0.00012 0.00851 0.00863 -2.96316 D85 1.22277 -0.00005 0.00012 0.00841 0.00853 1.23130 D86 -0.85165 -0.00006 0.00012 0.00812 0.00825 -0.84341 D87 -1.37872 -0.00004 0.00013 0.00905 0.00918 -1.36954 D88 2.81585 -0.00005 0.00013 0.00895 0.00908 2.82493 D89 0.74142 -0.00006 0.00013 0.00867 0.00880 0.75022 D90 0.21238 0.00007 0.00011 0.00962 0.00973 0.22211 D91 -1.87624 0.00006 0.00010 0.00952 0.00963 -1.86662 D92 2.33252 0.00005 0.00011 0.00924 0.00935 2.34187 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.021179 0.001800 NO RMS Displacement 0.005121 0.001200 NO Predicted change in Energy=-2.250962D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 04 18:04:46 2001, MaxMem= 6291456 cpu: 3.0 (Enter C:\G98W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.741719 -0.608037 0.624708 2 8 0 -2.204192 -0.041095 0.038537 3 1 0 -2.784493 0.512981 -0.518499 4 44 0 0.037949 0.002075 0.001193 5 7 0 -0.045529 2.207247 0.019624 6 7 0 2.209203 0.033438 -0.041073 7 7 0 -0.047253 -0.048295 -2.204444 8 7 0 0.025114 -2.205015 -0.021075 9 7 0 0.027540 0.051317 2.206857 10 1 0 0.605853 2.626584 0.693011 11 1 0 2.566258 0.283324 -0.970527 12 1 0 0.122789 0.863529 -2.643784 13 1 0 -0.903585 -2.527762 -0.316363 14 1 0 0.227493 -0.858776 2.636675 15 1 0 -0.990008 2.505264 0.289773 16 1 0 2.606672 -0.881209 0.202701 17 1 0 -0.982285 -0.357190 -2.494481 18 1 0 0.219086 -2.629122 0.893144 19 1 0 -0.900071 0.346934 2.532599 20 1 0 0.705208 -2.597567 -0.682161 21 1 0 0.708138 0.715431 2.593277 22 1 0 2.600804 0.713769 0.620322 23 1 0 0.160759 2.630079 -0.892318 24 1 0 0.627136 -0.706234 -2.611967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.976705 0.000000 3 H 1.601697 0.976749 0.000000 4 Ru 2.913342 2.242868 2.915010 0.000000 5 N 3.944793 3.116926 3.265277 2.206828 0.000000 6 N 5.036505 4.414743 5.039335 2.171892 3.132562 7 N 3.946841 3.111817 3.263422 2.207857 3.167641 8 N 3.259254 3.107396 3.940663 2.207240 4.413015 9 N 3.256799 3.113002 3.943124 2.206238 3.072028 10 H 4.655499 3.929530 4.174867 2.772936 1.026446 11 H 5.613725 4.886783 5.374719 2.723176 3.391653 12 H 4.588458 3.664427 3.618287 2.783020 2.987917 13 H 2.819520 2.828612 3.581172 2.717979 4.823843 14 H 3.595428 3.651303 4.572625 2.778985 4.040296 15 H 3.587940 2.832192 2.800477 2.721383 1.026565 16 H 5.371964 4.886426 5.615029 2.723809 4.075076 17 H 3.589968 2.830045 2.812411 2.719989 3.711412 18 H 3.594887 3.646987 4.570234 2.784168 4.921740 19 H 2.818455 2.841064 3.589961 2.721549 3.241303 20 H 4.188967 3.939488 4.677639 2.769540 4.913486 21 H 4.186686 3.947239 4.682158 2.770727 3.068748 22 H 5.503611 4.898600 5.508053 2.730944 3.097481 23 H 4.605556 3.687094 3.646417 2.778461 1.026148 24 H 4.672781 3.934971 4.184292 2.770821 3.983230 6 7 8 9 10 6 N 0.000000 7 N 3.127051 0.000000 8 N 3.127510 3.069818 0.000000 9 N 3.132597 4.413059 3.170918 0.000000 10 H 3.135924 3.997095 4.918488 3.042724 0.000000 11 H 1.026555 2.909117 3.681128 4.073657 3.478708 12 H 3.437482 1.026331 4.037834 4.919092 3.804722 13 H 4.040419 3.232014 1.026568 3.726296 5.464844 14 H 3.448703 4.916177 2.986126 1.026156 4.008581 15 H 4.056394 3.691960 4.828439 3.276044 1.650482 16 H 1.026638 3.678507 2.909808 3.396788 4.067959 17 H 4.044428 1.026559 3.247622 4.825889 4.645987 18 H 3.452905 4.040626 1.026298 2.991202 5.273717 19 H 4.048414 4.829398 3.726884 1.026625 3.293735 20 H 3.097609 3.063059 1.026480 3.977719 5.403029 21 H 3.107750 4.916504 3.978738 1.026441 2.697031 22 H 1.026472 3.946169 3.945233 3.094773 2.764774 23 H 3.415156 2.989755 4.914835 4.033936 1.646630 24 H 3.107982 1.026527 3.053112 4.914719 4.693720 11 12 13 14 15 11 H 0.000000 12 H 3.017775 0.000000 13 H 4.513308 4.239244 0.000000 14 H 4.448159 5.555226 3.575651 0.000000 15 H 4.378630 3.541096 5.070130 4.278670 0.000000 16 H 1.653552 4.161281 3.911837 3.403707 4.940839 17 H 3.914697 1.653370 3.076000 5.295650 3.993216 18 H 4.179094 4.971694 1.653352 2.484772 5.309226 19 H 4.928628 5.301703 4.047280 1.654077 3.113959 20 H 3.441830 4.020742 1.651332 3.777072 5.464183 21 H 4.042279 5.271752 4.645638 1.646521 3.375400 22 H 1.648417 4.100899 4.864735 3.488721 4.026493 23 H 3.361518 2.487925 5.297913 4.962898 1.654444 24 H 2.726489 1.649101 3.306186 5.266044 4.620494 16 17 18 19 20 16 H 0.000000 17 H 4.519956 0.000000 18 H 3.038499 4.252173 0.000000 19 H 4.385659 5.076819 3.577323 0.000000 20 H 2.710061 3.339375 1.648908 4.645610 0.000000 21 H 3.445075 5.467479 3.783604 1.651002 4.658804 22 H 1.648756 4.866978 4.113627 4.005932 4.031711 23 H 4.417092 3.577325 5.554321 4.250667 5.260121 24 H 3.445510 1.651021 4.018682 5.468828 2.703218 21 22 23 24 21 H 0.000000 22 H 2.733996 0.000000 23 H 4.014333 3.451687 0.000000 24 H 5.396503 4.044684 3.782286 0.000000 Stoichiometry H17N5ORu(2+) Framework group C1[X(H17N5ORu)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.033188 2.783335 -0.727588 2 8 0 -0.018742 2.204121 0.058704 3 1 0 -0.026265 2.742606 0.873576 4 44 0 -0.001861 -0.037878 -0.001408 5 7 0 -1.582960 -0.049731 1.538097 6 7 0 0.026202 -2.208726 -0.062618 7 7 0 1.584517 -0.017662 1.534049 8 7 0 1.582385 0.070119 -1.534512 9 7 0 -1.588364 0.037433 -1.532689 10 1 0 -2.348461 -0.697938 1.320319 11 1 0 0.505738 -2.604388 0.754274 12 1 0 1.247066 -0.240423 2.477374 13 1 0 2.010656 1.002553 -1.502969 14 1 0 -1.241931 -0.109646 -2.487334 15 1 0 -1.993765 0.888689 1.604742 16 1 0 0.508605 -2.558500 -0.898638 17 1 0 1.999189 0.920653 1.571919 18 1 0 1.242628 -0.077367 -2.491644 19 1 0 -2.036406 0.960803 -1.508090 20 1 0 2.332845 -0.612067 -1.376109 21 1 0 -2.325719 -0.659304 -1.376340 22 1 0 -0.918836 -2.609216 -0.075088 23 1 0 -1.240096 -0.301818 2.471841 24 1 0 2.345198 -0.674916 1.326350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3915847 1.3880514 1.3509991 Isotopes: H-1,O-16,H-1,Ru-102,N-14,N-14,N-14,N-14,N-14,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Leave Link 202 at Wed Jul 04 18:04:48 2001, MaxMem= 6291456 cpu: 2.0 (Enter C:\G98W\l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions 264 primitive gaussians 37 alpha electrons 37 beta electrons nuclear repulsion energy 511.3422337482 Hartrees. Leave Link 301 at Wed Jul 04 18:04:51 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l302.exe) One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2612 LenP2D= 11117. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-04 NBFU= 110 Leave Link 302 at Wed Jul 04 18:05:10 2001, MaxMem= 6291456 cpu: 18.0 (Enter C:\G98W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 04 18:05:12 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l401.exe) Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Wed Jul 04 18:05:13 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l502.exe) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000 ScaDFX= 0.8000 0.7200 1.0000 0.8100 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Virtual orbitals will be shifted by 0.100 hartree. Integral symmetry usage will be decided dynamically. IEnd= 52099 IEndB= 52099 NGot= 6291456 MDV= 6262214 LenX= 6262214 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. No pruned grid is available for atomic number 44. E=-0.964036253148254D+03 DIIS: error= 1.08D-03 at cycle 1. RMSDP=1.47D-04 MaxDP=3.04D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.47D-04 CP: 1.00D+00 E=-0.964036434415939D+03 Delta-E= -0.000181267685 DIIS: error= 1.94D-04 at cycle 2. RMSDP=2.94D-05 MaxDP=1.14D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.98D-05 CP: 1.00D+00 1.15D+00 E=-0.964036439482309D+03 Delta-E= -0.000005066370 DIIS: error= 1.24D-04 at cycle 3. Coeff: 0.103D+00-0.110D+01 RMSDP=1.95D-05 MaxDP=7.81D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 9.75D-06 CP: 1.00D+00 1.23D+00 1.61D+00 E=-0.964036441123138D+03 Delta-E= -0.000001640829 DIIS: error= 7.91D-05 at cycle 4. Coeff: 0.237D+00-0.603D+00-0.634D+00 RMSDP=1.19D-05 MaxDP=4.73D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.30D-06 CP: 1.00D+00 1.27D+00 2.05D+00 1.24D+00 E=-0.964036441890005D+03 Delta-E= -0.000000766867 DIIS: error= 5.23D-05 at cycle 5. Coeff:-0.282D-01 0.456D+00 0.141D+00-0.157D+01 RMSDP=1.20D-05 MaxDP=5.10D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.97D-06 CP: 1.00D+00 1.31D+00 2.50D+00 1.70D+00 1.47D+00 E=-0.964036442292294D+03 Delta-E= -0.000000402289 DIIS: error= 2.37D-05 at cycle 6. Coeff:-0.646D-01 0.388D+00 0.204D+00-0.719D+00-0.808D+00 RMSDP=6.35D-06 MaxDP=2.56D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 8.11D-07 CP: 1.00D+00 1.33D+00 2.73D+00 1.96D+00 1.88D+00 CP: 1.10D+00 E=-0.964036442388862D+03 Delta-E= -0.000000096568 DIIS: error= 9.75D-06 at cycle 7. Coeff:-0.351D-01 0.146D+00 0.982D-01-0.514D-01-0.399D+00-0.758D+00 RMSDP=2.90D-06 MaxDP=1.14D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.30D-07 CP: 1.00D+00 1.34D+00 2.83D+00 2.10D+00 2.05D+00 CP: 1.25D+00 9.91D-01 E=-0.964036442406885D+03 Delta-E= -0.000000018023 DIIS: error= 3.58D-06 at cycle 8. Coeff: 0.244D-02-0.150D-01-0.465D-02 0.710D-01 0.499D-01 0.117D+00 Coeff:-0.122D+01 RMSDP=1.14D-06 MaxDP=4.33D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.35D+00 2.87D+00 2.15D+00 2.12D+00 CP: 1.32D+00 1.08D+00 1.37D+00 E=-0.964036442409306D+03 Delta-E= -0.000000002422 DIIS: error= 1.30D-06 at cycle 9. Coeff: 0.480D-02-0.201D-01-0.110D-01 0.285D-01 0.715D-01 0.127D+00 Coeff:-0.214D+00-0.987D+00 RMSDP=4.29D-07 MaxDP=1.59D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.03D-08 CP: 1.00D+00 1.35D+00 2.89D+00 2.17D+00 2.15D+00 CP: 1.34D+00 1.14D+00 1.61D+00 1.35D+00 E=-0.964036442409514D+03 Delta-E= -0.000000000208 DIIS: error= 4.66D-07 at cycle 10. Coeff: 0.238D-02-0.885D-02-0.515D-02 0.299D-02 0.358D-01 0.511D-01 Coeff: 0.145D+00-0.530D+00-0.693D+00 RMSDP=1.60D-07 MaxDP=5.81D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.02D-08 CP: 1.00D+00 1.35D+00 2.89D+00 2.18D+00 2.16D+00 CP: 1.35D+00 1.16D+00 1.73D+00 1.53D+00 1.06D+00 E=-0.964036442409527D+03 Delta-E= -0.000000000013 DIIS: error= 1.69D-07 at cycle 11. Coeff:-0.355D-03 0.168D-02 0.103D-02-0.392D-02-0.388D-02-0.108D-01 Coeff: 0.648D-01 0.903D-01 0.490D-01-0.119D+01 RMSDP=5.90D-08 MaxDP=2.11D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.58D-09 CP: 1.00D+00 1.35D+00 2.89D+00 2.18D+00 2.16D+00 CP: 1.35D+00 1.17D+00 1.77D+00 1.64D+00 1.22D+00 CP: 1.41D+00 E=-0.964036442409586D+03 Delta-E= -0.000000000059 DIIS: error= 6.09D-08 at cycle 12. Coeff:-0.193D-03 0.792D-03 0.414D-03-0.102D-02-0.314D-02-0.488D-02 Coeff: 0.116D-01 0.721D-01 0.553D-01-0.150D+00-0.981D+00 RMSDP=2.14D-08 MaxDP=7.51D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 2.17D-09 CP: 1.00D+00 1.35D+00 2.89D+00 2.18D+00 2.17D+00 CP: 1.35D+00 1.17D+00 1.79D+00 1.68D+00 1.31D+00 CP: 1.62D+00 1.35D+00 E=-0.964036442409696D+03 Delta-E= -0.000000000110 DIIS: error= 2.21D-08 at cycle 13. Coeff:-0.276D-04 0.538D-04-0.273D-04 0.375D-03-0.105D-02-0.199D-03 Coeff:-0.889D-02 0.256D-01 0.241D-01 0.229D+00-0.451D+00-0.818D+00 RMSDP=8.11D-09 MaxDP=2.73D-07 SCF Done: E(RB+HF-LYP) = -452.694208662 A.U. after 13 cycles Convg = 0.8113D-08 -V/T = 2.1630 S**2 = 0.0000 KE= 3.892323873217D+02 PE=-2.036012059200D+03 EE= 6.827432294686D+02 Leave Link 502 at Wed Jul 04 19:07:12 2001, MaxMem= 6291456 cpu: 3718.0 (Enter C:\G98W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2612 LenP2D= 11117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Jul 04 19:07:39 2001, MaxMem= 6291456 cpu: 26.0 (Enter C:\G98W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Jul 04 19:07:40 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l703.exe) Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. No pruned grid is available for atomic number 44. Leave Link 703 at Wed Jul 04 19:21:33 2001, MaxMem= 6291456 cpu: 832.0 (Enter C:\G98W\l716.exe) ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000014380 -0.000136230 0.000134072 2 8 0.000116324 0.000108283 0.000008424 3 1 -0.000050513 0.000099334 -0.000153256 4 44 0.000319044 -0.000128829 -0.000061102 5 7 -0.000107458 0.000098249 0.000014616 6 7 0.000026685 -0.000002325 -0.000072747 7 7 -0.000124254 0.000005739 0.000005245 8 7 -0.000144396 0.000029839 0.000018804 9 7 -0.000030588 0.000044429 0.000136882 10 1 0.000040553 -0.000102613 -0.000024057 11 1 -0.000016957 0.000029247 0.000114821 12 1 -0.000009482 -0.000027576 -0.000010636 13 1 0.000004432 -0.000049395 -0.000040515 14 1 -0.000016584 -0.000006799 -0.000021333 15 1 0.000030589 0.000044924 0.000047841 16 1 -0.000037777 0.000062061 -0.000008744 17 1 0.000008463 -0.000043622 -0.000017702 18 1 0.000016218 0.000013016 -0.000016397 19 1 -0.000000411 0.000044101 -0.000005549 20 1 0.000019918 -0.000006154 0.000046454 21 1 -0.000003502 -0.000069170 -0.000061108 22 1 -0.000032785 -0.000031170 0.000019737 23 1 -0.000019745 -0.000024938 -0.000014826 24 1 0.000026606 0.000049599 -0.000038925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319044 RMS 0.000072141 Leave Link 716 at Wed Jul 04 19:21:34 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000171655 RMS 0.000038268 Search for a local minimum. Step number 16 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 4 3 5 6 7 8 10 11 12 13 14 15 16 9 Trust test=-8.42D-01 RLast= 1.06D-01 DXMaxT set to 5.30D-02 Energy Rises -- skip Quadratic search. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= 0.00003327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84571 0.00017 0.00000 0.00008 0.00008 1.84579 R2 1.84579 0.00017 0.00000 0.00009 0.00009 1.84587 R3 4.23841 -0.00005 0.00000 -0.00003 -0.00003 4.23838 R4 4.17030 0.00002 0.00000 0.00001 0.00001 4.17031 R5 4.10428 -0.00006 0.00000 -0.00003 -0.00003 4.10425 R6 4.17224 0.00007 0.00000 0.00003 0.00003 4.17228 R7 4.17108 0.00001 0.00000 0.00001 0.00001 4.17109 R8 4.16919 0.00005 0.00000 0.00002 0.00002 4.16921 R9 1.93970 -0.00003 0.00000 -0.00002 -0.00002 1.93968 R10 1.93993 0.00000 0.00000 0.00000 0.00000 1.93993 R11 1.93914 0.00000 0.00000 0.00000 0.00000 1.93914 R12 1.93991 -0.00010 0.00000 -0.00005 -0.00005 1.93986 R13 1.94006 -0.00007 0.00000 -0.00004 -0.00004 1.94003 R14 1.93975 -0.00002 0.00000 -0.00001 -0.00001 1.93974 R15 1.93949 -0.00002 0.00000 -0.00001 -0.00001 1.93947 R16 1.93991 0.00001 0.00000 0.00001 0.00001 1.93992 R17 1.93986 0.00000 0.00000 0.00000 0.00000 1.93986 R18 1.93993 0.00002 0.00000 0.00001 0.00001 1.93994 R19 1.93942 -0.00002 0.00000 -0.00001 -0.00001 1.93942 R20 1.93977 -0.00001 0.00000 -0.00001 -0.00001 1.93976 R21 1.93915 -0.00001 0.00000 0.00000 0.00000 1.93915 R22 1.94004 0.00001 0.00000 0.00001 0.00001 1.94005 R23 1.93969 -0.00007 0.00000 -0.00003 -0.00003 1.93966 A1 1.92258 0.00010 0.00000 0.00005 0.00005 1.92263 A2 2.17893 -0.00008 0.00000 -0.00004 -0.00004 2.17889 A3 2.18158 -0.00002 0.00000 -0.00001 -0.00001 2.18157 A4 1.55208 -0.00003 0.00000 -0.00002 -0.00002 1.55206 A5 1.54841 -0.00005 0.00000 -0.00003 -0.00003 1.54839 A6 1.54590 -0.00001 0.00000 0.00000 0.00000 1.54590 A7 1.54986 -0.00002 0.00000 -0.00001 -0.00001 1.54985 A8 1.59435 -0.00003 0.00000 -0.00001 -0.00001 1.59433 A9 1.60048 0.00002 0.00000 0.00001 0.00001 1.60049 A10 1.53996 -0.00002 0.00000 -0.00001 -0.00001 1.53995 A11 1.59027 0.00008 0.00000 0.00004 0.00004 1.59030 A12 1.59085 0.00007 0.00000 0.00003 0.00003 1.59089 A13 1.59465 -0.00001 0.00000 -0.00001 -0.00001 1.59464 A14 1.53767 0.00000 0.00000 0.00000 0.00000 1.53768 A15 1.60318 0.00000 0.00000 0.00000 0.00000 1.60318 A16 1.97110 -0.00014 0.00000 -0.00007 -0.00007 1.97103 A17 1.90402 0.00009 0.00000 0.00004 0.00004 1.90406 A18 1.97874 -0.00002 0.00000 -0.00001 -0.00001 1.97873 A19 1.86776 0.00002 0.00000 0.00001 0.00001 1.86777 A20 1.86200 0.00007 0.00000 0.00004 0.00004 1.86204 A21 1.87465 -0.00002 0.00000 -0.00001 -0.00001 1.87464 A22 1.94857 0.00004 0.00000 0.00002 0.00002 1.94859 A23 1.94933 -0.00001 0.00000 0.00000 0.00000 1.94932 A24 1.95889 -0.00005 0.00000 -0.00002 -0.00002 1.95886 A25 1.87255 0.00000 0.00000 0.00000 0.00000 1.87255 A26 1.86436 0.00000 0.00000 0.00000 0.00000 1.86436 A27 1.86480 0.00002 0.00000 0.00001 0.00001 1.86481 A28 1.98338 0.00002 0.00000 0.00001 0.00001 1.98338 A29 1.90103 0.00002 0.00000 0.00001 0.00001 1.90104 A30 1.96694 0.00004 0.00000 0.00002 0.00002 1.96696 A31 1.87266 -0.00001 0.00000 0.00000 0.00000 1.87265 A32 1.86570 -0.00004 0.00000 -0.00002 -0.00002 1.86567 A33 1.86854 -0.00002 0.00000 -0.00001 -0.00001 1.86853 A34 1.89920 0.00007 0.00000 0.00003 0.00003 1.89924 A35 1.98573 -0.00002 0.00000 -0.00001 -0.00001 1.98571 A36 1.96605 0.00000 0.00000 0.00000 0.00000 1.96605 A37 1.87266 -0.00001 0.00000 0.00000 0.00000 1.87265 A38 1.86910 -0.00003 0.00000 -0.00002 -0.00002 1.86908 A39 1.86549 -0.00001 0.00000 0.00000 0.00000 1.86548 A40 1.98017 -0.00002 0.00000 -0.00001 -0.00001 1.98017 A41 1.90488 0.00001 0.00000 0.00000 0.00000 1.90488 A42 1.96891 -0.00005 0.00000 -0.00002 -0.00002 1.96889 A43 1.87396 0.00002 0.00000 0.00001 0.00001 1.87397 A44 1.86182 0.00002 0.00000 0.00001 0.00001 1.86184 A45 1.86854 0.00002 0.00000 0.00001 0.00001 1.86855 A46 3.14437 -0.00003 0.00000 -0.00001 -0.00001 3.14435 A47 3.13913 0.00003 0.00000 0.00001 0.00001 3.13914 A48 3.14193 0.00000 0.00000 0.00000 0.00000 3.14193 D1 -2.33009 0.00000 0.00000 0.00000 0.00000 -2.33009 D2 2.35218 -0.00002 0.00000 -0.00001 -0.00001 2.35217 D3 0.81396 -0.00002 0.00000 -0.00001 -0.00001 0.81395 D4 -0.78975 -0.00002 0.00000 -0.00001 -0.00001 -0.78976 D5 0.79459 0.00003 0.00000 0.00002 0.00002 0.79460 D6 -0.80633 0.00001 0.00000 0.00001 0.00001 -0.80632 D7 -2.34454 0.00001 0.00000 0.00000 0.00000 -2.34454 D8 2.33493 0.00001 0.00000 0.00000 0.00000 2.33493 D9 2.63076 0.00003 0.00000 0.00002 0.00002 2.63078 D10 0.53602 0.00000 0.00000 0.00000 0.00000 0.53602 D11 -1.55832 0.00002 0.00000 0.00001 0.00001 -1.55832 D12 -0.52404 0.00002 0.00000 0.00001 0.00001 -0.52402 D13 -2.61877 -0.00002 0.00000 -0.00001 -0.00001 -2.61878 D14 1.57007 0.00000 0.00000 0.00000 0.00000 1.57007 D15 2.33723 0.00002 0.00000 0.00001 0.00001 2.33725 D16 0.26271 0.00002 0.00000 0.00001 0.00001 0.26272 D17 -1.82536 0.00000 0.00000 0.00000 0.00000 -1.82537 D18 -0.80713 0.00005 0.00000 0.00002 0.00002 -0.80711 D19 -2.88165 0.00005 0.00000 0.00002 0.00002 -2.88163 D20 1.31346 0.00002 0.00000 0.00001 0.00001 1.31347 D21 -2.39811 -0.00003 0.00000 -0.00002 -0.00002 -2.39813 D22 1.81055 -0.00003 0.00000 -0.00002 -0.00002 1.81054 D23 -0.27752 -0.00006 0.00000 -0.00003 -0.00003 -0.27755 D24 0.78681 0.00004 0.00000 0.00002 0.00002 0.78683 D25 -1.28772 0.00003 0.00000 0.00002 0.00002 -1.28770 D26 2.90740 0.00001 0.00000 0.00001 0.00001 2.90740 D27 2.65098 0.00001 0.00000 0.00001 0.00001 2.65099 D28 0.57558 0.00001 0.00000 0.00000 0.00000 0.57559 D29 -1.56721 0.00002 0.00000 0.00001 0.00001 -1.56720 D30 0.58062 0.00002 0.00000 0.00001 0.00001 0.58063 D31 -1.49478 0.00001 0.00000 0.00001 0.00001 -1.49477 D32 2.64562 0.00003 0.00000 0.00001 0.00001 2.64563 D33 -1.49585 0.00000 0.00000 0.00000 0.00000 -1.49585 D34 2.71194 0.00000 0.00000 0.00000 0.00000 2.71194 D35 0.56915 0.00001 0.00000 0.00001 0.00001 0.56915 D36 -1.31934 0.00000 0.00000 0.00000 0.00000 -1.31934 D37 2.86722 -0.00002 0.00000 -0.00001 -0.00001 2.86721 D38 0.77339 0.00000 0.00000 0.00000 0.00000 0.77339 D39 0.28161 0.00002 0.00000 0.00001 0.00001 0.28162 D40 -1.81501 0.00000 0.00000 0.00000 0.00000 -1.81501 D41 2.37434 0.00002 0.00000 0.00001 0.00001 2.37435 D42 1.81967 0.00002 0.00000 0.00001 0.00001 1.81968 D43 -0.27695 0.00001 0.00000 0.00000 0.00000 -0.27695 D44 -2.37079 0.00002 0.00000 0.00001 0.00001 -2.37078 D45 -2.85985 0.00002 0.00000 0.00001 0.00001 -2.85983 D46 1.32672 0.00000 0.00000 0.00000 0.00000 1.32672 D47 -0.76712 0.00002 0.00000 0.00001 0.00001 -0.76711 D48 1.78963 -0.00002 0.00000 -0.00001 -0.00001 1.78963 D49 -0.29681 -0.00003 0.00000 -0.00002 -0.00002 -0.29683 D50 -2.36772 -0.00004 0.00000 -0.00002 -0.00002 -2.36774 D51 0.23824 0.00002 0.00000 0.00001 0.00001 0.23824 D52 -1.84821 0.00000 0.00000 0.00000 0.00000 -1.84821 D53 2.36406 0.00000 0.00000 0.00000 0.00000 2.36406 D54 -1.35670 0.00004 0.00000 0.00002 0.00002 -1.35668 D55 2.84003 0.00003 0.00000 0.00001 0.00001 2.84005 D56 0.76912 0.00002 0.00000 0.00001 0.00001 0.76914 D57 -2.94693 -0.00003 0.00000 -0.00001 -0.00001 -2.94694 D58 1.24981 -0.00004 0.00000 -0.00002 -0.00002 1.24979 D59 -0.82110 -0.00004 0.00000 -0.00002 -0.00002 -0.82112 D60 -2.74484 -0.00002 0.00000 -0.00001 -0.00001 -2.74485 D61 1.46113 -0.00002 0.00000 -0.00001 -0.00001 1.46112 D62 -0.60942 -0.00001 0.00000 -0.00001 -0.00001 -0.60943 D63 1.46337 -0.00001 0.00000 -0.00001 -0.00001 1.46337 D64 -0.61385 -0.00001 0.00000 -0.00001 -0.00001 -0.61385 D65 -2.68439 -0.00001 0.00000 0.00000 0.00000 -2.68440 D66 -0.60324 -0.00001 0.00000 -0.00001 -0.00001 -0.60325 D67 -2.68046 -0.00001 0.00000 -0.00001 -0.00001 -2.68047 D68 1.53218 -0.00001 0.00000 0.00000 0.00000 1.53217 D69 0.32209 0.00000 0.00000 0.00000 0.00000 0.32209 D70 -1.76459 -0.00002 0.00000 -0.00001 -0.00001 -1.76460 D71 2.39194 0.00001 0.00000 0.00001 0.00001 2.39194 D72 -2.81674 -0.00002 0.00000 -0.00001 -0.00001 -2.81676 D73 1.37976 -0.00004 0.00000 -0.00002 -0.00002 1.37974 D74 -0.74689 -0.00002 0.00000 -0.00001 -0.00001 -0.74690 D75 -1.22713 0.00005 0.00000 0.00003 0.00003 -1.22710 D76 2.96937 0.00003 0.00000 0.00002 0.00002 2.96939 D77 0.84272 0.00006 0.00000 0.00003 0.00003 0.84275 D78 1.87113 -0.00001 0.00000 -0.00001 -0.00001 1.87112 D79 -0.21556 -0.00003 0.00000 -0.00002 -0.00002 -0.21557 D80 -2.34221 -0.00001 0.00000 0.00000 0.00000 -2.34221 D81 1.76731 0.00003 0.00000 0.00001 0.00001 1.76733 D82 -0.32141 0.00001 0.00000 0.00001 0.00001 -0.32141 D83 -2.39611 0.00001 0.00000 0.00000 0.00000 -2.39611 D84 -2.96316 -0.00001 0.00000 0.00000 0.00000 -2.96317 D85 1.23130 -0.00002 0.00000 -0.00001 -0.00001 1.23129 D86 -0.84341 -0.00002 0.00000 -0.00001 -0.00001 -0.84342 D87 -1.36954 -0.00003 0.00000 -0.00002 -0.00002 -1.36955 D88 2.82493 -0.00005 0.00000 -0.00002 -0.00002 2.82490 D89 0.75022 -0.00005 0.00000 -0.00003 -0.00003 0.75020 D90 0.22211 0.00004 0.00000 0.00002 0.00002 0.22213 D91 -1.86662 0.00002 0.00000 0.00001 0.00001 -1.86661 D92 2.34187 0.00002 0.00000 0.00001 0.00001 2.34188 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000140 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-1.887835D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 0.9767 -DE/DX = 0.0002 ! ! R2 R(2,3) 0.9767 -DE/DX = 0.0002 ! ! R3 R(2,4) 2.2429 -DE/DX = -0.0001 ! ! R4 R(4,5) 2.2068 -DE/DX = 0. ! ! R5 R(4,6) 2.1719 -DE/DX = -0.0001 ! ! R6 R(4,7) 2.2079 -DE/DX = 0.0001 ! ! R7 R(4,8) 2.2072 -DE/DX = 0. ! ! R8 R(4,9) 2.2062 -DE/DX = 0. ! ! R9 R(5,10) 1.0264 -DE/DX = 0. ! ! R10 R(5,15) 1.0266 -DE/DX = 0. ! ! R11 R(5,23) 1.0261 -DE/DX = 0. ! ! R12 R(6,11) 1.0266 -DE/DX = -0.0001 ! ! R13 R(6,16) 1.0266 -DE/DX = -0.0001 ! ! R14 R(6,22) 1.0265 -DE/DX = 0. ! ! R15 R(7,12) 1.0263 -DE/DX = 0. ! ! R16 R(7,17) 1.0266 -DE/DX = 0. ! ! R17 R(7,24) 1.0265 -DE/DX = 0. ! ! R18 R(8,13) 1.0266 -DE/DX = 0. ! ! R19 R(8,18) 1.0263 -DE/DX = 0. ! ! R20 R(8,20) 1.0265 -DE/DX = 0. ! ! R21 R(9,14) 1.0262 -DE/DX = 0. ! ! R22 R(9,19) 1.0266 -DE/DX = 0. ! ! R23 R(9,21) 1.0264 -DE/DX = -0.0001 ! ! A1 A(1,2,3) 110.1557 -DE/DX = 0.0001 ! ! A2 A(1,2,4) 124.8433 -DE/DX = -0.0001 ! ! A3 A(3,2,4) 124.9952 -DE/DX = 0. ! ! A4 A(2,4,5) 88.9274 -DE/DX = 0. ! ! A5 A(2,4,7) 88.7174 -DE/DX = -0.0001 ! ! A6 A(2,4,8) 88.5737 -DE/DX = 0. ! ! A7 A(2,4,9) 88.8006 -DE/DX = 0. ! ! A8 A(5,4,6) 91.3494 -DE/DX = 0. ! ! A9 A(5,4,7) 91.7008 -DE/DX = 0. ! ! A10 A(5,4,9) 88.2332 -DE/DX = 0. ! ! A11 A(6,4,7) 91.1155 -DE/DX = 0.0001 ! ! A12 A(6,4,8) 91.1492 -DE/DX = 0.0001 ! ! A13 A(6,4,9) 91.3666 -DE/DX = 0. ! ! A14 A(7,4,8) 88.1023 -DE/DX = 0. ! ! A15 A(8,4,9) 91.8553 -DE/DX = 0. ! ! A16 A(4,5,10) 112.9359 -DE/DX = -0.0001 ! ! A17 A(4,5,15) 109.0921 -DE/DX = 0.0001 ! ! A18 A(4,5,23) 113.3734 -DE/DX = 0. ! ! A19 A(10,5,15) 107.0146 -DE/DX = 0. ! ! A20 A(10,5,23) 106.685 -DE/DX = 0.0001 ! ! A21 A(15,5,23) 107.4098 -DE/DX = 0. ! ! A22 A(4,6,11) 111.6447 -DE/DX = 0. ! ! A23 A(4,6,16) 111.6883 -DE/DX = 0. ! ! A24 A(4,6,22) 112.2359 -DE/DX = 0. ! ! A25 A(11,6,16) 107.2893 -DE/DX = 0. ! ! A26 A(11,6,22) 106.8197 -DE/DX = 0. ! ! A27 A(16,6,22) 106.8453 -DE/DX = 0. ! ! A28 A(4,7,12) 113.6392 -DE/DX = 0. ! ! A29 A(4,7,17) 108.921 -DE/DX = 0. ! ! A30 A(4,7,24) 112.6973 -DE/DX = 0. ! ! A31 A(12,7,17) 107.2952 -DE/DX = 0. ! ! A32 A(12,7,24) 106.8965 -DE/DX = 0. ! ! A33 A(17,7,24) 107.0594 -DE/DX = 0. ! ! A34 A(4,8,13) 108.8163 -DE/DX = 0.0001 ! ! A35 A(4,8,18) 113.7737 -DE/DX = 0. ! ! A36 A(4,8,20) 112.6465 -DE/DX = 0. ! ! A37 A(13,8,18) 107.2953 -DE/DX = 0. ! ! A38 A(13,8,20) 107.0915 -DE/DX = 0. ! ! A39 A(18,8,20) 106.8845 -DE/DX = 0. ! ! A40 A(4,9,14) 113.4556 -DE/DX = 0. ! ! A41 A(4,9,19) 109.1415 -DE/DX = 0. ! ! A42 A(4,9,21) 112.8102 -DE/DX = 0. ! ! A43 A(14,9,19) 107.3701 -DE/DX = 0. ! ! A44 A(14,9,21) 106.6747 -DE/DX = 0. ! ! A45 A(19,9,21) 107.0592 -DE/DX = 0. ! ! A46 L(2,4,6,5,-2) 180.1589 -DE/DX = 0. ! ! A47 L(5,4,8,2,-2) 179.8588 -DE/DX = 0. ! ! A48 L(7,4,9,2,-2) 180.0194 -DE/DX = 0. ! ! D1 D(1,2,4,5) -133.5045 -DE/DX = 0. ! ! D2 D(1,2,4,7) 134.7699 -DE/DX = 0. ! ! D3 D(1,2,4,8) 46.6368 -DE/DX = 0. ! ! D4 D(1,2,4,9) -45.2495 -DE/DX = 0. ! ! D5 D(3,2,4,5) 45.5264 -DE/DX = 0. ! ! D6 D(3,2,4,7) -46.1991 -DE/DX = 0. ! ! D7 D(3,2,4,8) -134.3323 -DE/DX = 0. ! ! D8 D(3,2,4,9) 133.7815 -DE/DX = 0. ! ! D9 D(1,2,6,11) 150.7315 -DE/DX = 0. ! ! D10 D(1,2,6,16) 30.7119 -DE/DX = 0. ! ! D11 D(1,2,6,22) -89.2853 -DE/DX = 0. ! ! D12 D(3,2,6,11) -30.025 -DE/DX = 0. ! ! D13 D(3,2,6,16) -150.0447 -DE/DX = 0. ! ! D14 D(3,2,6,22) 89.9581 -DE/DX = 0. ! ! D15 D(2,4,5,10) 133.9137 -DE/DX = 0. ! ! D16 D(2,4,5,15) 15.0522 -DE/DX = 0. ! ! D17 D(2,4,5,23) -104.5856 -DE/DX = 0. ! ! D18 D(6,4,5,10) -46.2452 -DE/DX = 0. ! ! D19 D(6,4,5,15) -165.1067 -DE/DX = 0. ! ! D20 D(6,4,5,23) 75.2555 -DE/DX = 0. ! ! D21 D(7,4,5,10) -137.4016 -DE/DX = 0. ! ! D22 D(7,4,5,15) 103.737 -DE/DX = 0. ! ! D23 D(7,4,5,23) -15.9009 -DE/DX = -0.0001 ! ! D24 D(9,4,5,10) 45.0808 -DE/DX = 0. ! ! D25 D(9,4,5,15) -73.7807 -DE/DX = 0. ! ! D26 D(9,4,5,23) 166.5815 -DE/DX = 0. ! ! D27 D(10,5,8,13) 151.8902 -DE/DX = 0. ! ! D28 D(10,5,8,18) 32.9785 -DE/DX = 0. ! ! D29 D(10,5,8,20) -89.7943 -DE/DX = 0. ! ! D30 D(15,5,8,13) 33.2674 -DE/DX = 0. ! ! D31 D(15,5,8,18) -85.6443 -DE/DX = 0. ! ! D32 D(15,5,8,20) 151.5828 -DE/DX = 0. ! ! D33 D(23,5,8,13) -85.7056 -DE/DX = 0. ! ! D34 D(23,5,8,18) 155.3827 -DE/DX = 0. ! ! D35 D(23,5,8,20) 32.6098 -DE/DX = 0. ! ! D36 D(5,4,6,11) -75.5926 -DE/DX = 0. ! ! D37 D(5,4,6,16) 164.2799 -DE/DX = 0. ! ! D38 D(5,4,6,22) 44.312 -DE/DX = 0. ! ! D39 D(7,4,6,11) 16.1353 -DE/DX = 0. ! ! D40 D(7,4,6,16) -103.9922 -DE/DX = 0. ! ! D41 D(7,4,6,22) 136.0399 -DE/DX = 0. ! ! D42 D(8,4,6,11) 104.2593 -DE/DX = 0. ! ! D43 D(8,4,6,16) -15.8683 -DE/DX = 0. ! ! D44 D(8,4,6,22) -135.8362 -DE/DX = 0. ! ! D45 D(9,4,6,11) -163.8571 -DE/DX = 0. ! ! D46 D(9,4,6,16) 76.0154 -DE/DX = 0. ! ! D47 D(9,4,6,22) -43.9525 -DE/DX = 0. ! ! D48 D(2,4,7,12) 102.5385 -DE/DX = 0. ! ! D49 D(2,4,7,17) -17.0062 -DE/DX = 0. ! ! D50 D(2,4,7,24) -135.6606 -DE/DX = 0. ! ! D51 D(5,4,7,12) 13.6499 -DE/DX = 0. ! ! D52 D(5,4,7,17) -105.8947 -DE/DX = 0. ! ! D53 D(5,4,7,24) 135.4509 -DE/DX = 0. ! ! D54 D(6,4,7,12) -77.7334 -DE/DX = 0. ! ! D55 D(6,4,7,17) 162.7219 -DE/DX = 0. ! ! D56 D(6,4,7,24) 44.0675 -DE/DX = 0. ! ! D57 D(8,4,7,12) -168.8465 -DE/DX = 0. ! ! D58 D(8,4,7,17) 71.6088 -DE/DX = 0. ! ! D59 D(8,4,7,24) -47.0456 -DE/DX = 0. ! ! D60 D(12,7,9,14) -157.2678 -DE/DX = 0. ! ! D61 D(12,7,9,19) 83.7163 -DE/DX = 0. ! ! D62 D(12,7,9,21) -34.9172 -DE/DX = 0. ! ! D63 D(17,7,9,14) 83.8451 -DE/DX = 0. ! ! D64 D(17,7,9,19) -35.1708 -DE/DX = 0. ! ! D65 D(17,7,9,21) -153.8043 -DE/DX = 0. ! ! D66 D(24,7,9,14) -34.5633 -DE/DX = 0. ! ! D67 D(24,7,9,19) -153.5791 -DE/DX = 0. ! ! D68 D(24,7,9,21) 87.7874 -DE/DX = 0. ! ! D69 D(2,4,8,13) 18.4542 -DE/DX = 0. ! ! D70 D(2,4,8,18) -101.1038 -DE/DX = 0. ! ! D71 D(2,4,8,20) 137.048 -DE/DX = 0. ! ! D72 D(6,4,8,13) -161.3876 -DE/DX = 0. ! ! D73 D(6,4,8,18) 79.0544 -DE/DX = 0. ! ! D74 D(6,4,8,20) -42.7939 -DE/DX = 0. ! ! D75 D(7,4,8,13) -70.3094 -DE/DX = 0.0001 ! ! D76 D(7,4,8,18) 170.1327 -DE/DX = 0. ! ! D77 D(7,4,8,20) 48.2844 -DE/DX = 0.0001 ! ! D78 D(9,4,8,13) 107.2076 -DE/DX = 0. ! ! D79 D(9,4,8,18) -12.3504 -DE/DX = 0. ! ! D80 D(9,4,8,20) -134.1987 -DE/DX = 0. ! ! D81 D(2,4,9,14) 101.2596 -DE/DX = 0. ! ! D82 D(2,4,9,19) -18.4155 -DE/DX = 0. ! ! D83 D(2,4,9,21) -137.2872 -DE/DX = 0. ! ! D84 D(5,4,9,14) -169.7768 -DE/DX = 0. ! ! D85 D(5,4,9,19) 70.5481 -DE/DX = 0. ! ! D86 D(5,4,9,21) -48.3236 -DE/DX = 0. ! ! D87 D(6,4,9,14) -78.4686 -DE/DX = 0. ! ! D88 D(6,4,9,19) 161.8564 -DE/DX = 0. ! ! D89 D(6,4,9,21) 42.9846 -DE/DX = -0.0001 ! ! D90 D(8,4,9,14) 12.7258 -DE/DX = 0. ! ! D91 D(8,4,9,19) -106.9492 -DE/DX = 0. ! ! D92 D(8,4,9,21) 134.1791 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 04 19:21:38 2001, MaxMem= 6291456 cpu: 4.0 (Enter C:\G98W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.741787 -0.608133 0.624672 2 8 0 -2.204261 -0.041191 0.038501 3 1 0 -2.784561 0.512886 -0.518535 4 44 0 0.037880 0.001980 0.001157 5 7 0 -0.045597 2.207151 0.019589 6 7 0 2.209135 0.033342 -0.041108 7 7 0 -0.047321 -0.048391 -2.204480 8 7 0 0.025045 -2.205111 -0.021111 9 7 0 0.027471 0.051222 2.206821 10 1 0 0.605785 2.626488 0.692976 11 1 0 2.566189 0.283228 -0.970562 12 1 0 0.122720 0.863433 -2.643819 13 1 0 -0.903654 -2.527858 -0.316399 14 1 0 0.227425 -0.858872 2.636639 15 1 0 -0.990076 2.505168 0.289738 16 1 0 2.606604 -0.881305 0.202665 17 1 0 -0.982353 -0.357286 -2.494517 18 1 0 0.219018 -2.629218 0.893108 19 1 0 -0.900140 0.346839 2.532563 20 1 0 0.705139 -2.597663 -0.682197 21 1 0 0.708069 0.715335 2.593241 22 1 0 2.600735 0.713673 0.620287 23 1 0 0.160691 2.629983 -0.892354 24 1 0 0.627067 -0.706330 -2.612002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.976705 0.000000 3 H 1.601697 0.976749 0.000000 4 Ru 2.913342 2.242868 2.915010 0.000000 5 N 3.944793 3.116926 3.265277 2.206828 0.000000 6 N 5.036505 4.414743 5.039335 2.171892 3.132562 7 N 3.946841 3.111817 3.263422 2.207857 3.167641 8 N 3.259254 3.107396 3.940663 2.207240 4.413015 9 N 3.256799 3.113002 3.943124 2.206238 3.072028 10 H 4.655499 3.929530 4.174867 2.772936 1.026446 11 H 5.613725 4.886783 5.374719 2.723176 3.391653 12 H 4.588458 3.664427 3.618287 2.783020 2.987917 13 H 2.819520 2.828612 3.581172 2.717979 4.823843 14 H 3.595428 3.651303 4.572625 2.778985 4.040296 15 H 3.587940 2.832192 2.800477 2.721383 1.026565 16 H 5.371964 4.886426 5.615029 2.723809 4.075076 17 H 3.589968 2.830045 2.812411 2.719989 3.711412 18 H 3.594887 3.646987 4.570234 2.784168 4.921740 19 H 2.818455 2.841064 3.589961 2.721549 3.241303 20 H 4.188967 3.939488 4.677639 2.769540 4.913486 21 H 4.186686 3.947239 4.682158 2.770727 3.068748 22 H 5.503611 4.898600 5.508053 2.730944 3.097481 23 H 4.605556 3.687094 3.646417 2.778461 1.026148 24 H 4.672781 3.934971 4.184292 2.770821 3.983230 6 7 8 9 10 6 N 0.000000 7 N 3.127051 0.000000 8 N 3.127510 3.069818 0.000000 9 N 3.132597 4.413059 3.170918 0.000000 10 H 3.135924 3.997095 4.918488 3.042724 0.000000 11 H 1.026555 2.909117 3.681128 4.073657 3.478708 12 H 3.437482 1.026331 4.037834 4.919092 3.804722 13 H 4.040419 3.232014 1.026568 3.726296 5.464844 14 H 3.448703 4.916177 2.986126 1.026156 4.008581 15 H 4.056394 3.691960 4.828439 3.276044 1.650482 16 H 1.026638 3.678507 2.909808 3.396788 4.067959 17 H 4.044428 1.026559 3.247622 4.825889 4.645987 18 H 3.452905 4.040626 1.026298 2.991202 5.273717 19 H 4.048414 4.829398 3.726884 1.026625 3.293735 20 H 3.097609 3.063059 1.026480 3.977719 5.403029 21 H 3.107750 4.916504 3.978738 1.026441 2.697031 22 H 1.026472 3.946169 3.945233 3.094773 2.764774 23 H 3.415156 2.989755 4.914835 4.033936 1.646630 24 H 3.107982 1.026527 3.053112 4.914719 4.693720 11 12 13 14 15 11 H 0.000000 12 H 3.017775 0.000000 13 H 4.513308 4.239244 0.000000 14 H 4.448159 5.555226 3.575651 0.000000 15 H 4.378630 3.541096 5.070130 4.278670 0.000000 16 H 1.653552 4.161281 3.911837 3.403707 4.940839 17 H 3.914697 1.653370 3.076000 5.295650 3.993216 18 H 4.179094 4.971694 1.653352 2.484772 5.309226 19 H 4.928628 5.301703 4.047280 1.654077 3.113959 20 H 3.441830 4.020742 1.651332 3.777072 5.464183 21 H 4.042279 5.271752 4.645638 1.646521 3.375400 22 H 1.648417 4.100899 4.864735 3.488721 4.026493 23 H 3.361518 2.487925 5.297913 4.962898 1.654444 24 H 2.726489 1.649101 3.306186 5.266044 4.620494 16 17 18 19 20 16 H 0.000000 17 H 4.519956 0.000000 18 H 3.038499 4.252173 0.000000 19 H 4.385659 5.076819 3.577323 0.000000 20 H 2.710061 3.339375 1.648908 4.645610 0.000000 21 H 3.445075 5.467479 3.783604 1.651002 4.658804 22 H 1.648756 4.866978 4.113627 4.005932 4.031711 23 H 4.417092 3.577325 5.554321 4.250667 5.260121 24 H 3.445510 1.651021 4.018682 5.468828 2.703218 21 22 23 24 21 H 0.000000 22 H 2.733996 0.000000 23 H 4.014333 3.451687 0.000000 24 H 5.396503 4.044684 3.782286 0.000000 Stoichiometry H17N5ORu(2+) Framework group C1[X(H17N5ORu)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.033188 2.783335 -0.727588 2 8 0 -0.018742 2.204121 0.058704 3 1 0 -0.026265 2.742606 0.873576 4 44 0 -0.001861 -0.037878 -0.001408 5 7 0 -1.582960 -0.049731 1.538097 6 7 0 0.026202 -2.208726 -0.062618 7 7 0 1.584517 -0.017662 1.534049 8 7 0 1.582385 0.070119 -1.534512 9 7 0 -1.588364 0.037433 -1.532689 10 1 0 -2.348461 -0.697938 1.320319 11 1 0 0.505738 -2.604388 0.754274 12 1 0 1.247066 -0.240423 2.477374 13 1 0 2.010656 1.002553 -1.502969 14 1 0 -1.241931 -0.109646 -2.487334 15 1 0 -1.993765 0.888689 1.604742 16 1 0 0.508605 -2.558500 -0.898638 17 1 0 1.999189 0.920653 1.571919 18 1 0 1.242628 -0.077367 -2.491644 19 1 0 -2.036406 0.960803 -1.508090 20 1 0 2.332845 -0.612067 -1.376109 21 1 0 -2.325719 -0.659304 -1.376340 22 1 0 -0.918836 -2.609216 -0.075088 23 1 0 -1.240096 -0.301818 2.471841 24 1 0 2.345198 -0.674916 1.326350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3915847 1.3880514 1.3509991 Isotopes: H-1,O-16,H-1,Ru-102,N-14,N-14,N-14,N-14,N-14,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Leave Link 202 at Wed Jul 04 19:21:40 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.46546 -14.64281 -14.63599 -14.63590 -14.63558 Alpha occ. eigenvalues -- -14.63557 -3.11919 -1.99884 -1.99610 -1.99590 Alpha occ. eigenvalues -- -1.33118 -1.18239 -1.17547 -1.17275 -1.17207 Alpha occ. eigenvalues -- -1.17106 -0.85971 -0.79540 -0.79402 -0.79089 Alpha occ. eigenvalues -- -0.78348 -0.77886 -0.77765 -0.77388 -0.77189 Alpha occ. eigenvalues -- -0.77056 -0.76379 -0.72843 -0.66283 -0.64612 Alpha occ. eigenvalues -- -0.63546 -0.63354 -0.60337 -0.60256 -0.46368 Alpha occ. eigenvalues -- -0.46031 -0.45780 Alpha virt. eigenvalues -- -0.27939 -0.26174 -0.25819 -0.25630 -0.25472 Alpha virt. eigenvalues -- -0.25345 -0.18031 -0.16003 -0.15773 -0.14578 Alpha virt. eigenvalues -- -0.13702 -0.12820 -0.12398 -0.10948 -0.10813 Alpha virt. eigenvalues -- -0.09502 -0.09363 -0.08599 -0.07179 -0.06014 Alpha virt. eigenvalues -- -0.05534 -0.05374 0.00528 0.02766 0.05179 Alpha virt. eigenvalues -- 0.06914 0.11234 0.11685 0.14308 0.16332 Alpha virt. eigenvalues -- 0.19434 0.22142 0.24581 0.25044 0.30180 Alpha virt. eigenvalues -- 0.31599 0.31948 0.34893 0.35283 0.35582 Alpha virt. eigenvalues -- 0.41946 0.43131 0.44781 0.47074 0.49716 Alpha virt. eigenvalues -- 0.54749 0.62334 0.65669 0.66633 0.68515 Alpha virt. eigenvalues -- 0.68732 0.69464 0.70808 0.71724 0.72018 Alpha virt. eigenvalues -- 0.74370 0.74611 0.75222 0.76422 0.76469 Alpha virt. eigenvalues -- 0.77373 0.80846 0.82573 0.82814 0.83247 Alpha virt. eigenvalues -- 0.83730 1.14711 1.23976 1.32173 1.33161 Alpha virt. eigenvalues -- 1.42225 1.45044 3.72722 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.320796 0.269551 -0.026365 -0.008987 0.000157 0.000012 2 O 0.269551 8.132953 0.269466 0.075318 -0.004869 -0.000573 3 H -0.026365 0.269466 0.321221 -0.009052 -0.000069 0.000012 4 Ru -0.008987 0.075318 -0.009052 14.935982 0.085713 0.088758 5 N 0.000157 -0.004869 -0.000069 0.085713 6.881056 -0.002680 6 N 0.000012 -0.000573 0.000012 0.088758 -0.002680 6.868364 7 N 0.000164 -0.004754 -0.000079 0.086417 -0.003755 -0.003519 8 N -0.000076 -0.004780 0.000166 0.086654 -0.002374 -0.003531 9 N -0.000064 -0.004745 0.000159 0.085930 -0.003443 -0.002782 10 H 0.000004 0.000009 -0.000011 -0.011642 0.314313 0.000369 11 H 0.000000 0.000002 -0.000001 -0.012692 -0.000085 0.311730 12 H 0.000000 -0.000049 -0.000040 -0.011164 0.000046 0.000032 13 H 0.000472 0.002140 -0.000072 -0.010299 0.000008 0.000244 14 H -0.000039 -0.000055 0.000000 -0.010701 0.000238 -0.000023 15 H -0.000075 0.002157 0.000535 -0.010488 0.311850 0.000203 16 H -0.000001 0.000002 0.000000 -0.012620 0.000227 0.311673 17 H -0.000071 0.002131 0.000492 -0.010243 0.000098 0.000244 18 H -0.000040 -0.000057 0.000000 -0.011098 0.000006 0.000037 19 H 0.000501 0.002059 -0.000073 -0.010474 -0.000218 0.000206 20 H -0.000012 0.000027 0.000004 -0.011386 0.000005 0.000046 21 H -0.000011 0.000022 0.000004 -0.011719 0.000105 0.000419 22 H 0.000000 0.000000 0.000000 -0.012590 0.000234 0.312835 23 H 0.000000 -0.000039 -0.000037 -0.010665 0.312787 -0.000024 24 H 0.000004 0.000020 -0.000012 -0.011336 0.000201 0.000030 7 8 9 10 11 12 1 H 0.000164 -0.000076 -0.000064 0.000004 0.000000 0.000000 2 O -0.004754 -0.004780 -0.004745 0.000009 0.000002 -0.000049 3 H -0.000079 0.000166 0.000159 -0.000011 -0.000001 -0.000040 4 Ru 0.086417 0.086654 0.085930 -0.011642 -0.012692 -0.011164 5 N -0.003755 -0.002374 -0.003443 0.314313 -0.000085 0.000046 6 N -0.003519 -0.003531 -0.002782 0.000369 0.311730 0.000032 7 N 6.885078 -0.003193 -0.002374 0.000219 0.000578 0.312248 8 N -0.003193 6.885000 -0.003781 0.000004 0.000170 0.000233 9 N -0.002374 -0.003781 6.881225 0.000164 0.000232 0.000006 10 H 0.000219 0.000004 0.000164 0.382650 0.000051 -0.000077 11 H 0.000578 0.000170 0.000232 0.000051 0.374163 0.000018 12 H 0.312248 0.000233 0.000006 -0.000077 0.000018 0.381002 13 H -0.000197 0.312373 0.000108 0.000001 0.000001 -0.000008 14 H 0.000006 0.000045 0.312795 -0.000036 -0.000005 0.000001 15 H 0.000067 0.000010 -0.000196 -0.025591 -0.000003 -0.000053 16 H 0.000158 0.000566 -0.000101 -0.000032 -0.025107 0.000002 17 H 0.312461 -0.000190 0.000008 0.000000 -0.000057 -0.025129 18 H 0.000237 0.312210 0.000009 -0.000001 0.000002 0.000001 19 H 0.000010 0.000085 0.311848 0.000057 0.000002 0.000000 20 H 0.000198 0.313603 0.000198 0.000000 -0.000098 -0.000033 21 H 0.000005 0.000215 0.314152 0.000741 -0.000036 -0.000001 22 H 0.000168 0.000165 0.000232 0.000638 -0.026002 -0.000013 23 H 0.000046 0.000006 0.000230 -0.026264 -0.000057 0.002459 24 H 0.313633 0.000225 0.000005 0.000003 0.000902 -0.026239 13 14 15 16 17 18 1 H 0.000472 -0.000039 -0.000075 -0.000001 -0.000071 -0.000040 2 O 0.002140 -0.000055 0.002157 0.000002 0.002131 -0.000057 3 H -0.000072 0.000000 0.000535 0.000000 0.000492 0.000000 4 Ru -0.010299 -0.010701 -0.010488 -0.012620 -0.010243 -0.011098 5 N 0.000008 0.000238 0.311850 0.000227 0.000098 0.000006 6 N 0.000244 -0.000023 0.000203 0.311673 0.000244 0.000037 7 N -0.000197 0.000006 0.000067 0.000158 0.312461 0.000237 8 N 0.312373 0.000045 0.000010 0.000566 -0.000190 0.312210 9 N 0.000108 0.312795 -0.000196 -0.000101 0.000008 0.000009 10 H 0.000001 -0.000036 -0.025591 -0.000032 0.000000 -0.000001 11 H 0.000001 -0.000005 -0.000003 -0.025107 -0.000057 0.000002 12 H -0.000008 0.000001 -0.000053 0.000002 -0.025129 0.000001 13 H 0.369060 -0.000055 -0.000003 -0.000058 0.000005 -0.025125 14 H -0.000055 0.380055 -0.000007 -0.000056 0.000000 0.002530 15 H -0.000003 -0.000007 0.371680 0.000002 -0.000014 0.000000 16 H -0.000058 -0.000056 0.000002 0.373956 0.000000 0.000002 17 H 0.000005 0.000000 -0.000014 0.000000 0.369150 -0.000008 18 H -0.025125 0.002530 0.000000 0.000002 -0.000008 0.380779 19 H -0.000010 -0.025346 0.000005 -0.000003 -0.000002 -0.000055 20 H -0.025080 -0.000079 0.000001 0.000965 0.000058 -0.026216 21 H 0.000000 -0.026208 0.000043 0.000052 0.000001 -0.000080 22 H 0.000001 0.000029 -0.000039 -0.025977 0.000001 -0.000012 23 H 0.000000 0.000001 -0.025354 -0.000006 -0.000050 0.000001 24 H 0.000064 -0.000001 -0.000001 -0.000093 -0.025083 -0.000034 19 20 21 22 23 24 1 H 0.000501 -0.000012 -0.000011 0.000000 0.000000 0.000004 2 O 0.002059 0.000027 0.000022 0.000000 -0.000039 0.000020 3 H -0.000073 0.000004 0.000004 0.000000 -0.000037 -0.000012 4 Ru -0.010474 -0.011386 -0.011719 -0.012590 -0.010665 -0.011336 5 N -0.000218 0.000005 0.000105 0.000234 0.312787 0.000201 6 N 0.000206 0.000046 0.000419 0.312835 -0.000024 0.000030 7 N 0.000010 0.000198 0.000005 0.000168 0.000046 0.313633 8 N 0.000085 0.313603 0.000215 0.000165 0.000006 0.000225 9 N 0.311848 0.000198 0.314152 0.000232 0.000230 0.000005 10 H 0.000057 0.000000 0.000741 0.000638 -0.026264 0.000003 11 H 0.000002 -0.000098 -0.000036 -0.026002 -0.000057 0.000902 12 H 0.000000 -0.000033 -0.000001 -0.000013 0.002459 -0.026239 13 H -0.000010 -0.025080 0.000000 0.000001 0.000000 0.000064 14 H -0.025346 -0.000079 -0.026208 0.000029 0.000001 -0.000001 15 H 0.000005 0.000001 0.000043 -0.000039 -0.025354 -0.000001 16 H -0.000003 0.000965 0.000052 -0.025977 -0.000006 -0.000093 17 H -0.000002 0.000058 0.000001 0.000001 -0.000050 -0.025083 18 H -0.000055 -0.026216 -0.000080 -0.000012 0.000001 -0.000034 19 H 0.371368 -0.000001 -0.025613 -0.000042 -0.000008 0.000001 20 H -0.000001 0.381166 0.000003 -0.000017 -0.000001 0.000577 21 H -0.025613 0.000003 0.383157 0.000746 -0.000034 0.000000 22 H -0.000042 -0.000017 0.000746 0.379388 0.000037 -0.000016 23 H -0.000008 -0.000001 -0.000034 0.000037 0.380320 -0.000078 24 H 0.000001 0.000577 0.000000 -0.000016 -0.000078 0.380867 Total atomic charges: 1 1 H 0.444080 2 O -0.735937 3 H 0.443752 4 Ru 0.742383 5 N -0.889550 6 N -0.882083 7 N -0.893820 8 N -0.893804 9 N -0.889815 10 H 0.364431 11 H 0.376294 12 H 0.366760 13 H 0.376429 14 H 0.366910 15 H 0.375271 16 H 0.376449 17 H 0.376199 18 H 0.366914 19 H 0.375703 20 H 0.366072 21 H 0.364039 22 H 0.370234 23 H 0.366729 24 H 0.366362 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 O 0.151894 3 H 0.000000 4 Ru 0.742383 5 N 0.216881 6 N 0.240894 7 N 0.215500 8 N 0.215611 9 N 0.216837 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of Mulliken charges= 2.00000 Electronic spatial extent (au): = 1268.2288 Charge= 2.0000 electrons Dipole moment (Debye): X= 0.0049 Y= 0.1018 Z= 0.0081 Tot= 0.1022 Quadrupole moment (Debye-Ang): XX= -25.8545 YY= -21.9168 ZZ= -24.6038 XY= -0.0997 XZ= 0.0117 YZ= 0.0402 Octapole moment (Debye-Ang**2): XXX= -0.9196 YYY= 21.9181 ZZZ= 0.3323 XYY= -0.3688 XXY= -5.1828 XXZ= -0.1947 XZZ= 0.8788 YZZ= 4.3481 YYZ= 0.4259 XYZ= -0.0238 Hexadecapole moment (Debye-Ang**3): XXXX= -345.4577 YYYY= -206.2329 ZZZZ= -311.4283 XXXY= 3.3592 XXXZ= 0.2593 YYYX= -2.1320 YYYZ= 4.2764 ZZZX= -0.3251 ZZZY= -1.4700 XXYY= -125.6161 XXZZ= -90.2827 YYZZ= -114.1587 XXYZ= -0.7554 YYXZ= 0.1765 ZZXY= -2.5634 N-N= 5.113422337482D+02 E-N=-2.036012060822D+03 KE= 3.892323873217D+02 Leave Link 601 at Wed Jul 04 19:21:42 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l9999.exe) Test job not archived. 1|1|UNPC-UNK|FOpt|RB3LYP|LANL2DZ|H17N5O1Ru1(2+)|PCUSER|04-Jul-2001|0|| #P B3LYP/LANL2DZ TEST OPT SCF=(MAXCYCLE=100) FREQ||Ru(NH3)5(H2O) 2+||2 ,1|H,-2.7417874193,-0.6081326223,0.6246717961|O,-2.2042608715,-0.04119 12649,0.0385010474|H,-2.7845612632,0.5128856043,-0.5185348961|Ru,0.037 8804002,0.001979619,0.0011570818|N,-0.0455971324,2.2071510027,0.019588 6053|N,2.2091347543,0.0333418002,-0.0411083074|N,-0.0473213295,-0.0483 907176,-2.204479828|N,0.0250453885,-2.2051108978,-0.0211105389|N,0.027 4711668,0.0512215549,2.2068208482|H,0.60578467,2.6264879539,0.69297552 15|H,2.5661892965,0.2832279133,-0.9705624936|H,0.1227201324,0.86343324 99,-2.6438192683|H,-0.9036536651,-2.5278581827,-0.3163986614|H,0.22742 46134,-0.8588721813,2.6366388415|H,-0.9900762291,2.5051679257,0.289737 5857|H,2.6066035117,-0.88130513,0.2026653952|H,-0.9823533227,-0.357285 9939,-2.4945171336|H,0.2190179958,-2.6292181417,0.8931082738|H,-0.9001 396146,0.3468385359,2.5325634106|H,0.7051394971,-2.5976630281,-0.68219 68655|H,0.708069228,0.7153347518,2.5932408116|H,2.6007352113,0.7136728 772,0.6202867035|H,0.160690826,2.6299834416,-0.8923536664|H,0.62706716 63,-0.7063299543,-2.6120024976||Version=x86-Win32-G98RevA.3|HF=-452.69 42087|RMSD=8.113e-009|RMSF=7.214e-005|Dipole=-0.0401347,-0.0008616,-0. 002385|PG=C01 [X(H17N5O1Ru1)]||@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Leave Link 9999 at Wed Jul 04 19:21:45 2001, MaxMem= 6291456 cpu: 2.0 Job cpu time: 1 days 1 hours 16 minutes 53.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 98. (Enter C:\G98W\l1.exe) Link1: Proceeding to internal job step number 2. ------------------------------------------------------ #P Geom=AllCheck Guess=TCheck Test RB3LYP/LANL2DZ Freq ------------------------------------------------------ 1/10=4,29=7,30=1,38=1/1,3; 2//2; 3/5=6,6=3,11=2,16=1,25=1,30=1/1,2,3; 4/5=101,7=1,11=1/1; 5/5=2,7=100,42=-5/2; 8/6=4,11=11/1; 11/6=1,8=1,9=11,15=111,16=11/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Wed Jul 04 19:21:47 2001, MaxMem= 0 cpu: 1.0 (Enter C:\G98W\l101.exe) ---------------- Ru(NH3)5(H2O) 2+ ---------------- Redundant internal coordinates taken from checkpointfile: RuH2O.chk Charge = 2 Multiplicity = 1 H,0,-2.7417874193,-0.6081326223,0.6246717961 O,0,-2.2042608715,-0.0411912649,0.0385010474 H,0,-2.7845612632,0.5128856043,-0.5185348961 Ru,0,0.0378804002,0.001979619,0.0011570818 N,0,-0.0455971324,2.2071510027,0.0195886053 N,0,2.2091347543,0.0333418002,-0.0411083074 N,0,-0.0473213295,-0.0483907176,-2.204479828 N,0,0.0250453885,-2.2051108978,-0.0211105389 N,0,0.0274711668,0.0512215549,2.2068208482 H,0,0.60578467,2.6264879539,0.6929755215 H,0,2.5661892965,0.2832279133,-0.9705624936 H,0,0.1227201324,0.8634332499,-2.6438192683 H,0,-0.9036536651,-2.5278581827,-0.3163986614 H,0,0.2274246134,-0.8588721813,2.6366388415 H,0,-0.9900762291,2.5051679257,0.2897375857 H,0,2.6066035117,-0.88130513,0.2026653952 H,0,-0.9823533227,-0.3572859939,-2.4945171336 H,0,0.2190179958,-2.6292181417,0.8931082738 H,0,-0.9001396146,0.3468385359,2.5325634106 H,0,0.7051394971,-2.5976630281,-0.6821968655 H,0,0.708069228,0.7153347518,2.5932408116 H,0,2.6007352113,0.7136728772,0.6202867035 H,0,0.160690826,2.6299834416,-0.8923536664 H,0,0.6270671663,-0.7063299543,-2.6120024976 Recover connectivity data from disk. Leave Link 101 at Wed Jul 04 19:21:49 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 0.9767 calculate D2E/DX2 analyticall! ! R2 R(2,3) 0.9767 calculate D2E/DX2 analyticall! ! R3 R(2,4) 2.2429 calculate D2E/DX2 analyticall! ! R4 R(4,5) 2.2068 calculate D2E/DX2 analyticall! ! R5 R(4,6) 2.1719 calculate D2E/DX2 analyticall! ! R6 R(4,7) 2.2079 calculate D2E/DX2 analyticall! ! R7 R(4,8) 2.2072 calculate D2E/DX2 analyticall! ! R8 R(4,9) 2.2062 calculate D2E/DX2 analyticall! ! R9 R(5,10) 1.0264 calculate D2E/DX2 analyticall! ! R10 R(5,15) 1.0266 calculate D2E/DX2 analyticall! ! R11 R(5,23) 1.0261 calculate D2E/DX2 analyticall! ! R12 R(6,11) 1.0266 calculate D2E/DX2 analyticall! ! R13 R(6,16) 1.0266 calculate D2E/DX2 analyticall! ! R14 R(6,22) 1.0265 calculate D2E/DX2 analyticall! ! R15 R(7,12) 1.0263 calculate D2E/DX2 analyticall! ! R16 R(7,17) 1.0266 calculate D2E/DX2 analyticall! ! R17 R(7,24) 1.0265 calculate D2E/DX2 analyticall! ! R18 R(8,13) 1.0266 calculate D2E/DX2 analyticall! ! R19 R(8,18) 1.0263 calculate D2E/DX2 analyticall! ! R20 R(8,20) 1.0265 calculate D2E/DX2 analyticall! ! R21 R(9,14) 1.0262 calculate D2E/DX2 analyticall! ! R22 R(9,19) 1.0266 calculate D2E/DX2 analyticall! ! R23 R(9,21) 1.0264 calculate D2E/DX2 analyticall! ! A1 A(1,2,3) 110.1557 calculate D2E/DX2 analyticall! ! A2 A(1,2,4) 124.8433 calculate D2E/DX2 analyticall! ! A3 A(3,2,4) 124.9952 calculate D2E/DX2 analyticall! ! A4 A(2,4,5) 88.9274 calculate D2E/DX2 analyticall! ! A5 A(2,4,7) 88.7174 calculate D2E/DX2 analyticall! ! A6 A(2,4,8) 88.5737 calculate D2E/DX2 analyticall! ! A7 A(2,4,9) 88.8006 calculate D2E/DX2 analyticall! ! A8 A(5,4,6) 91.3494 calculate D2E/DX2 analyticall! ! A9 A(5,4,7) 91.7008 calculate D2E/DX2 analyticall! ! A10 A(5,4,9) 88.2332 calculate D2E/DX2 analyticall! ! A11 A(6,4,7) 91.1155 calculate D2E/DX2 analyticall! ! A12 A(6,4,8) 91.1492 calculate D2E/DX2 analyticall! ! A13 A(6,4,9) 91.3666 calculate D2E/DX2 analyticall! ! A14 A(7,4,8) 88.1023 calculate D2E/DX2 analyticall! ! A15 A(8,4,9) 91.8553 calculate D2E/DX2 analyticall! ! A16 A(4,5,10) 112.9359 calculate D2E/DX2 analyticall! ! A17 A(4,5,15) 109.0921 calculate D2E/DX2 analyticall! ! A18 A(4,5,23) 113.3734 calculate D2E/DX2 analyticall! ! A19 A(10,5,15) 107.0146 calculate D2E/DX2 analyticall! ! A20 A(10,5,23) 106.685 calculate D2E/DX2 analyticall! ! A21 A(15,5,23) 107.4098 calculate D2E/DX2 analyticall! ! A22 A(4,6,11) 111.6447 calculate D2E/DX2 analyticall! ! A23 A(4,6,16) 111.6883 calculate D2E/DX2 analyticall! ! A24 A(4,6,22) 112.2359 calculate D2E/DX2 analyticall! ! A25 A(11,6,16) 107.2893 calculate D2E/DX2 analyticall! ! A26 A(11,6,22) 106.8197 calculate D2E/DX2 analyticall! ! A27 A(16,6,22) 106.8453 calculate D2E/DX2 analyticall! ! A28 A(4,7,12) 113.6392 calculate D2E/DX2 analyticall! ! A29 A(4,7,17) 108.921 calculate D2E/DX2 analyticall! ! A30 A(4,7,24) 112.6973 calculate D2E/DX2 analyticall! ! A31 A(12,7,17) 107.2952 calculate D2E/DX2 analyticall! ! A32 A(12,7,24) 106.8965 calculate D2E/DX2 analyticall! ! A33 A(17,7,24) 107.0594 calculate D2E/DX2 analyticall! ! A34 A(4,8,13) 108.8163 calculate D2E/DX2 analyticall! ! A35 A(4,8,18) 113.7737 calculate D2E/DX2 analyticall! ! A36 A(4,8,20) 112.6465 calculate D2E/DX2 analyticall! ! A37 A(13,8,18) 107.2953 calculate D2E/DX2 analyticall! ! A38 A(13,8,20) 107.0915 calculate D2E/DX2 analyticall! ! A39 A(18,8,20) 106.8845 calculate D2E/DX2 analyticall! ! A40 A(4,9,14) 113.4556 calculate D2E/DX2 analyticall! ! A41 A(4,9,19) 109.1415 calculate D2E/DX2 analyticall! ! A42 A(4,9,21) 112.8102 calculate D2E/DX2 analyticall! ! A43 A(14,9,19) 107.3701 calculate D2E/DX2 analyticall! ! A44 A(14,9,21) 106.6747 calculate D2E/DX2 analyticall! ! A45 A(19,9,21) 107.0592 calculate D2E/DX2 analyticall! ! A46 L(2,4,6,5,-2) 180.1589 calculate D2E/DX2 analyticall! ! A47 L(5,4,8,2,-2) 179.8588 calculate D2E/DX2 analyticall! ! A48 L(7,4,9,2,-2) 180.0194 calculate D2E/DX2 analyticall! ! D1 D(1,2,4,5) -133.5045 calculate D2E/DX2 analyticall! ! D2 D(1,2,4,7) 134.7699 calculate D2E/DX2 analyticall! ! D3 D(1,2,4,8) 46.6368 calculate D2E/DX2 analyticall! ! D4 D(1,2,4,9) -45.2495 calculate D2E/DX2 analyticall! ! D5 D(3,2,4,5) 45.5264 calculate D2E/DX2 analyticall! ! D6 D(3,2,4,7) -46.1991 calculate D2E/DX2 analyticall! ! D7 D(3,2,4,8) -134.3323 calculate D2E/DX2 analyticall! ! D8 D(3,2,4,9) 133.7815 calculate D2E/DX2 analyticall! ! D9 D(1,2,6,11) 150.7315 calculate D2E/DX2 analyticall! ! D10 D(1,2,6,16) 30.7119 calculate D2E/DX2 analyticall! ! D11 D(1,2,6,22) -89.2853 calculate D2E/DX2 analyticall! ! D12 D(3,2,6,11) -30.025 calculate D2E/DX2 analyticall! ! D13 D(3,2,6,16) -150.0447 calculate D2E/DX2 analyticall! ! D14 D(3,2,6,22) 89.9581 calculate D2E/DX2 analyticall! ! D15 D(2,4,5,10) 133.9137 calculate D2E/DX2 analyticall! ! D16 D(2,4,5,15) 15.0522 calculate D2E/DX2 analyticall! ! D17 D(2,4,5,23) -104.5856 calculate D2E/DX2 analyticall! ! D18 D(6,4,5,10) -46.2452 calculate D2E/DX2 analyticall! ! D19 D(6,4,5,15) -165.1067 calculate D2E/DX2 analyticall! ! D20 D(6,4,5,23) 75.2555 calculate D2E/DX2 analyticall! ! D21 D(7,4,5,10) -137.4016 calculate D2E/DX2 analyticall! ! D22 D(7,4,5,15) 103.737 calculate D2E/DX2 analyticall! ! D23 D(7,4,5,23) -15.9009 calculate D2E/DX2 analyticall! ! D24 D(9,4,5,10) 45.0808 calculate D2E/DX2 analyticall! ! D25 D(9,4,5,15) -73.7807 calculate D2E/DX2 analyticall! ! D26 D(9,4,5,23) 166.5815 calculate D2E/DX2 analyticall! ! D27 D(10,5,8,13) 151.8902 calculate D2E/DX2 analyticall! ! D28 D(10,5,8,18) 32.9785 calculate D2E/DX2 analyticall! ! D29 D(10,5,8,20) -89.7943 calculate D2E/DX2 analyticall! ! D30 D(15,5,8,13) 33.2674 calculate D2E/DX2 analyticall! ! D31 D(15,5,8,18) -85.6443 calculate D2E/DX2 analyticall! ! D32 D(15,5,8,20) 151.5828 calculate D2E/DX2 analyticall! ! D33 D(23,5,8,13) -85.7056 calculate D2E/DX2 analyticall! ! D34 D(23,5,8,18) 155.3827 calculate D2E/DX2 analyticall! ! D35 D(23,5,8,20) 32.6098 calculate D2E/DX2 analyticall! ! D36 D(5,4,6,11) -75.5926 calculate D2E/DX2 analyticall! ! D37 D(5,4,6,16) 164.2799 calculate D2E/DX2 analyticall! ! D38 D(5,4,6,22) 44.312 calculate D2E/DX2 analyticall! ! D39 D(7,4,6,11) 16.1353 calculate D2E/DX2 analyticall! ! D40 D(7,4,6,16) -103.9922 calculate D2E/DX2 analyticall! ! D41 D(7,4,6,22) 136.0399 calculate D2E/DX2 analyticall! ! D42 D(8,4,6,11) 104.2593 calculate D2E/DX2 analyticall! ! D43 D(8,4,6,16) -15.8683 calculate D2E/DX2 analyticall! ! D44 D(8,4,6,22) -135.8362 calculate D2E/DX2 analyticall! ! D45 D(9,4,6,11) -163.8571 calculate D2E/DX2 analyticall! ! D46 D(9,4,6,16) 76.0154 calculate D2E/DX2 analyticall! ! D47 D(9,4,6,22) -43.9525 calculate D2E/DX2 analyticall! ! D48 D(2,4,7,12) 102.5385 calculate D2E/DX2 analyticall! ! D49 D(2,4,7,17) -17.0062 calculate D2E/DX2 analyticall! ! D50 D(2,4,7,24) -135.6606 calculate D2E/DX2 analyticall! ! D51 D(5,4,7,12) 13.6499 calculate D2E/DX2 analyticall! ! D52 D(5,4,7,17) -105.8947 calculate D2E/DX2 analyticall! ! D53 D(5,4,7,24) 135.4509 calculate D2E/DX2 analyticall! ! D54 D(6,4,7,12) -77.7334 calculate D2E/DX2 analyticall! ! D55 D(6,4,7,17) 162.7219 calculate D2E/DX2 analyticall! ! D56 D(6,4,7,24) 44.0675 calculate D2E/DX2 analyticall! ! D57 D(8,4,7,12) -168.8465 calculate D2E/DX2 analyticall! ! D58 D(8,4,7,17) 71.6088 calculate D2E/DX2 analyticall! ! D59 D(8,4,7,24) -47.0456 calculate D2E/DX2 analyticall! ! D60 D(12,7,9,14) -157.2678 calculate D2E/DX2 analyticall! ! D61 D(12,7,9,19) 83.7163 calculate D2E/DX2 analyticall! ! D62 D(12,7,9,21) -34.9172 calculate D2E/DX2 analyticall! ! D63 D(17,7,9,14) 83.8451 calculate D2E/DX2 analyticall! ! D64 D(17,7,9,19) -35.1708 calculate D2E/DX2 analyticall! ! D65 D(17,7,9,21) -153.8043 calculate D2E/DX2 analyticall! ! D66 D(24,7,9,14) -34.5633 calculate D2E/DX2 analyticall! ! D67 D(24,7,9,19) -153.5791 calculate D2E/DX2 analyticall! ! D68 D(24,7,9,21) 87.7874 calculate D2E/DX2 analyticall! ! D69 D(2,4,8,13) 18.4542 calculate D2E/DX2 analyticall! ! D70 D(2,4,8,18) -101.1038 calculate D2E/DX2 analyticall! ! D71 D(2,4,8,20) 137.048 calculate D2E/DX2 analyticall! ! D72 D(6,4,8,13) -161.3876 calculate D2E/DX2 analyticall! ! D73 D(6,4,8,18) 79.0544 calculate D2E/DX2 analyticall! ! D74 D(6,4,8,20) -42.7939 calculate D2E/DX2 analyticall! ! D75 D(7,4,8,13) -70.3094 calculate D2E/DX2 analyticall! ! D76 D(7,4,8,18) 170.1327 calculate D2E/DX2 analyticall! ! D77 D(7,4,8,20) 48.2844 calculate D2E/DX2 analyticall! ! D78 D(9,4,8,13) 107.2076 calculate D2E/DX2 analyticall! ! D79 D(9,4,8,18) -12.3504 calculate D2E/DX2 analyticall! ! D80 D(9,4,8,20) -134.1987 calculate D2E/DX2 analyticall! ! D81 D(2,4,9,14) 101.2596 calculate D2E/DX2 analyticall! ! D82 D(2,4,9,19) -18.4155 calculate D2E/DX2 analyticall! ! D83 D(2,4,9,21) -137.2872 calculate D2E/DX2 analyticall! ! D84 D(5,4,9,14) -169.7768 calculate D2E/DX2 analyticall! ! D85 D(5,4,9,19) 70.5481 calculate D2E/DX2 analyticall! ! D86 D(5,4,9,21) -48.3236 calculate D2E/DX2 analyticall! ! D87 D(6,4,9,14) -78.4686 calculate D2E/DX2 analyticall! ! D88 D(6,4,9,19) 161.8564 calculate D2E/DX2 analyticall! ! D89 D(6,4,9,21) 42.9846 calculate D2E/DX2 analyticall! ! D90 D(8,4,9,14) 12.7258 calculate D2E/DX2 analyticall! ! D91 D(8,4,9,19) -106.9492 calculate D2E/DX2 analyticall! ! D92 D(8,4,9,21) 134.1791 calculate D2E/DX2 analyticall! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 144 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Jul 04 19:21:50 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.741787 -0.608133 0.624672 2 8 0 -2.204261 -0.041191 0.038501 3 1 0 -2.784561 0.512886 -0.518535 4 44 0 0.037880 0.001980 0.001157 5 7 0 -0.045597 2.207151 0.019589 6 7 0 2.209135 0.033342 -0.041108 7 7 0 -0.047321 -0.048391 -2.204480 8 7 0 0.025045 -2.205111 -0.021111 9 7 0 0.027471 0.051222 2.206821 10 1 0 0.605785 2.626488 0.692976 11 1 0 2.566189 0.283228 -0.970562 12 1 0 0.122720 0.863433 -2.643819 13 1 0 -0.903654 -2.527858 -0.316399 14 1 0 0.227425 -0.858872 2.636639 15 1 0 -0.990076 2.505168 0.289738 16 1 0 2.606604 -0.881305 0.202665 17 1 0 -0.982353 -0.357286 -2.494517 18 1 0 0.219018 -2.629218 0.893108 19 1 0 -0.900140 0.346839 2.532563 20 1 0 0.705139 -2.597663 -0.682197 21 1 0 0.708069 0.715335 2.593241 22 1 0 2.600735 0.713673 0.620287 23 1 0 0.160691 2.629983 -0.892354 24 1 0 0.627067 -0.706330 -2.612002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 O 0.976705 0.000000 3 H 1.601697 0.976749 0.000000 4 Ru 2.913342 2.242868 2.915010 0.000000 5 N 3.944793 3.116926 3.265277 2.206828 0.000000 6 N 5.036505 4.414743 5.039335 2.171892 3.132562 7 N 3.946841 3.111817 3.263422 2.207857 3.167641 8 N 3.259254 3.107396 3.940663 2.207240 4.413015 9 N 3.256799 3.113002 3.943124 2.206238 3.072028 10 H 4.655499 3.929530 4.174867 2.772936 1.026446 11 H 5.613725 4.886783 5.374719 2.723176 3.391653 12 H 4.588458 3.664427 3.618287 2.783020 2.987917 13 H 2.819520 2.828612 3.581172 2.717979 4.823843 14 H 3.595428 3.651303 4.572625 2.778985 4.040296 15 H 3.587940 2.832192 2.800477 2.721383 1.026565 16 H 5.371964 4.886426 5.615029 2.723809 4.075076 17 H 3.589968 2.830045 2.812411 2.719989 3.711412 18 H 3.594887 3.646987 4.570234 2.784168 4.921740 19 H 2.818455 2.841064 3.589961 2.721549 3.241303 20 H 4.188967 3.939488 4.677639 2.769540 4.913486 21 H 4.186686 3.947239 4.682158 2.770727 3.068748 22 H 5.503611 4.898600 5.508053 2.730944 3.097481 23 H 4.605556 3.687094 3.646417 2.778461 1.026148 24 H 4.672781 3.934971 4.184292 2.770821 3.983230 6 7 8 9 10 6 N 0.000000 7 N 3.127051 0.000000 8 N 3.127510 3.069818 0.000000 9 N 3.132597 4.413059 3.170918 0.000000 10 H 3.135924 3.997095 4.918488 3.042724 0.000000 11 H 1.026555 2.909117 3.681128 4.073657 3.478708 12 H 3.437482 1.026331 4.037834 4.919092 3.804722 13 H 4.040419 3.232014 1.026568 3.726296 5.464844 14 H 3.448703 4.916177 2.986126 1.026156 4.008581 15 H 4.056394 3.691960 4.828439 3.276044 1.650482 16 H 1.026638 3.678507 2.909808 3.396788 4.067959 17 H 4.044428 1.026559 3.247622 4.825889 4.645987 18 H 3.452905 4.040626 1.026298 2.991202 5.273717 19 H 4.048414 4.829398 3.726884 1.026625 3.293735 20 H 3.097609 3.063059 1.026480 3.977719 5.403029 21 H 3.107750 4.916504 3.978738 1.026441 2.697031 22 H 1.026472 3.946169 3.945233 3.094773 2.764774 23 H 3.415156 2.989755 4.914835 4.033936 1.646630 24 H 3.107982 1.026527 3.053112 4.914719 4.693720 11 12 13 14 15 11 H 0.000000 12 H 3.017775 0.000000 13 H 4.513308 4.239244 0.000000 14 H 4.448159 5.555226 3.575651 0.000000 15 H 4.378630 3.541096 5.070130 4.278670 0.000000 16 H 1.653552 4.161281 3.911837 3.403707 4.940839 17 H 3.914697 1.653370 3.076000 5.295650 3.993216 18 H 4.179094 4.971694 1.653352 2.484772 5.309226 19 H 4.928628 5.301703 4.047280 1.654077 3.113959 20 H 3.441830 4.020742 1.651332 3.777072 5.464183 21 H 4.042279 5.271752 4.645638 1.646521 3.375400 22 H 1.648417 4.100899 4.864735 3.488721 4.026493 23 H 3.361518 2.487925 5.297913 4.962898 1.654444 24 H 2.726489 1.649101 3.306186 5.266044 4.620494 16 17 18 19 20 16 H 0.000000 17 H 4.519956 0.000000 18 H 3.038499 4.252173 0.000000 19 H 4.385659 5.076819 3.577323 0.000000 20 H 2.710061 3.339375 1.648908 4.645610 0.000000 21 H 3.445075 5.467479 3.783604 1.651002 4.658804 22 H 1.648756 4.866978 4.113627 4.005932 4.031711 23 H 4.417092 3.577325 5.554321 4.250667 5.260121 24 H 3.445510 1.651021 4.018682 5.468828 2.703218 21 22 23 24 21 H 0.000000 22 H 2.733996 0.000000 23 H 4.014333 3.451687 0.000000 24 H 5.396503 4.044684 3.782286 0.000000 Interatomic angles: H1-O2-H3=110.1557 H1-O2-Ru4=124.8433 H3-H1-Ru4= 74.1066 H3-O2-Ru4=124.9952 H1-Ru4-N5= 99.8683 O2-Ru4-N5= 88.9274 H3-Ru4-N5= 77.8617 H1-Ru4-N6=163.9509 O2-Ru4-N6=179.6809 H3-Ru4-N6=164.1458 N5-Ru4-N6= 91.3494 H1-Ru4-N7= 99.9162 O2-Ru4-N7= 88.7174 H3-Ru4-N7= 77.7916 N5-Ru4-N7= 91.7008 N6-Ru4-N7= 91.1155 H1-Ru4-N8= 77.7138 O2-Ru4-N8= 88.5737 H3-Ru4-N8= 99.6615 N5-Ru4-N8=177.497 N6-Ru4-N8= 91.1492 N7-Ru4-N8= 88.1023 H1-Ru4-N9= 77.6553 O2-Ru4-N9= 88.8006 H3-Ru4-N9= 99.7736 N5-Ru4-N9= 88.2332 N6-Ru4-N9= 91.3666 N7-Ru4-N9=177.5179 N8-Ru4-N9= 91.8553 H1-Ru4-H10=109.8903 O2-Ru4-H10=102.6386 H3-Ru4-H10= 94.41 Ru4-N5-H10=112.9359 N6-Ru4-H10= 77.6693 N7-Ru4-H10=106.1847 N8-Ru4-H10=161.8265 N9-Ru4-H10= 74.3605 H1-Ru4-H11=169.6855 O2-Ru4-H11=159.4017 H3-Ru4-H11=144.8094 N5-Ru4-H11= 86.2673 Ru4-N6-H11=111.6447 N7-Ru4-H11= 71.4405 N6-H11-N7= 92.511 N8-Ru4-H11= 96.0313 N9-Ru4-H11=111.0275 H10-Ru4-H11= 78.529 H1-Ru4-H12=107.2964 O2-Ru4-H12= 92.9955 H3-Ru4-H12= 78.8035 N5-Ru4-H12= 72.5294 N6-Ru4-H12= 86.9366 Ru4-N7-H12=113.6392 N5-H12-N7= 90.4946 N8-Ru4-H12=107.4641 N9-Ru4-H12=160.6281 H10-Ru4-H12= 86.4397 H10-N5-H12=137.1185 H11-Ru4-H12= 66.459 H11-N7-H12= 86.0692 O2-H1-H13= 80.5678 H3-H1-H13=104.8162 H3-O2-H13=134.4521 H1-H13-Ru4= 63.455 O2-Ru4-H13= 68.7605 H3-Ru4-H13= 78.866 N5-Ru4-H13=156.6286 N6-Ru4-H13=110.9452 N7-Ru4-H13= 81.2965 H1-H13-N8=106.2429 O2-H13-N8= 95.9402 Ru4-N8-H13=108.8163 N9-Ru4-H13= 97.8133 H10-Ru4-H13=168.8286 H11-Ru4-H13=112.0899 H12-Ru4-H13=100.8147 H1-Ru4-H14= 78.3013 O2-Ru4-H14= 92.6613 H3-Ru4-H14=106.8225 N5-Ru4-H14=107.71 N6-Ru4-H14= 87.406 N7-Ru4-H14=160.5569 N8-Ru4-H14= 72.5552 Ru4-N9-H14=113.4556 N8-H14-N9= 90.7926 H10-Ru4-H14= 92.4424 H11-Ru4-H14=107.883 H12-Ru4-H14=174.3419 H13-Ru4-H14= 81.147 H13-N8-H14=117.3268 H1-O2-H15=134.7957 H1-H3-H15=105.9499 O2-H3-H15= 81.8517 H1-Ru4-H15= 79.0199 O2-Ru4-H15= 68.7971 H3-H15-Ru4= 63.7089 O2-H15-N5= 96.3198 H3-H15-N5=107.8823 Ru4-N5-H15=109.0921 N6-Ru4-H15=111.494 N7-Ru4-H15= 96.4504 N8-Ru4-H15=156.7271 N9-Ru4-H15= 82.6271 O2-H15-H10=120.151 H3-H15-H10=137.9345 Ru4-H15-H10= 74.2338 H10-N5-H15=107.0146 H11-Ru4-H15=107.0702 H12-Ru4-H15= 80.0712 H12-N5-H15=114.6429 H13-O2-H15=127.1855 H13-Ru4-H15=137.535 H14-Ru4-H15=102.1301 H1-Ru4-H16=144.691 O2-Ru4-H16=159.274 H3-Ru4-H16=169.4642 N5-Ru4-H16=111.0446 Ru4-N6-H16=111.6883 N7-Ru4-H16= 95.9062 N8-Ru4-H16= 71.4561 N6-H16-N8= 92.4975 N9-Ru4-H16= 86.4297 H10-Ru4-H16= 95.4701 Ru4-H11-H16= 72.3486 H11-N6-H16=107.2893 N7-H11-H16=104.0414 N8-H16-H11=104.1317 H12-Ru4-H16= 98.1601 H13-Ru4-H16= 91.9194 H13-N8-H16=165.4124 H14-Ru4-H16= 76.4121 H14-N8-H16= 70.5078 H15-Ru4-H16=130.2905 H1-O2-H17=135.2307 H1-H3-H17=105.5341 O2-H3-H17= 81.0519 H1-Ru4-H17= 79.0958 O2-Ru4-H17= 68.7627 H3-H17-Ru4= 63.5664 N5-Ru4-H17= 97.2073 N6-Ru4-H17=111.0406 O2-H17-N7= 96.1296 H3-H17-N7=106.9816 Ru4-N7-H17=108.921 N8-Ru4-H17= 81.7489 N9-Ru4-H17=156.7035 H10-Ru4-H17=115.515 H11-Ru4-H17= 91.9761 H11-N7-H17=166.5138 O2-H17-H12=106.6748 H3-H17-H12=105.2662 Ru4-H17-H12= 74.6114 N5-H12-H17=102.3504 H12-N7-H17=107.2952 H13-O2-H17= 65.857 H13-Ru4-H17= 68.8952 H14-Ru4-H17=148.7397 H15-O2-H17= 89.6973 H15-H3-H17= 90.7037 H15-Ru4-H17= 94.4223 H16-Ru4-H17=112.258 H1-Ru4-H18= 78.2054 O2-Ru4-H18= 92.3793 H3-Ru4-H18=106.6035 N5-Ru4-H18=160.7577 N6-Ru4-H18= 87.4117 N7-Ru4-H18=107.5173 Ru4-N8-H18=113.7737 N9-Ru4-H18= 72.6095 N8-H18-N9= 90.5053 H10-Ru4-H18=143.2466 H11-Ru4-H18= 98.7149 H12-Ru4-H18=126.5143 H1-H13-H18=103.9014 O2-H13-H18=105.922 Ru4-H13-H18= 74.7144 H13-N8-H18=107.2953 N9-H18-H13=102.8777 Ru4-H14-H18= 63.5781 N8-H18-H14=109.346 N9-H14-H18=109.714 H13-H18-H14=118.16 H15-Ru4-H18=149.304 H16-Ru4-H18= 66.9508 H16-N8-H18= 87.2381 H17-Ru4-H18=101.1584 O2-H1-H19= 81.3715 H3-H1-H19=105.2756 H3-O2-H19=134.0972 H1-H19-Ru4= 63.4258 O2-Ru4-H19= 69.0471 H3-Ru4-H19= 79.0413 N5-Ru4-H19= 81.5223 N6-Ru4-H19=111.1514 N7-Ru4-H19=156.7498 N8-Ru4-H19= 97.7057 H1-H19-N9=106.144 O2-H19-N9= 95.5598 Ru4-N9-H19=109.1415 H10-Ru4-H19= 73.6561 H11-Ru4-H19=129.7036 H12-Ru4-H19=148.7909 H13-H1-H19= 91.7563 H13-O2-H19= 91.0973 H13-Ru4-H19= 96.1551 H1-H19-H14=103.948 O2-H19-H14=105.5804 Ru4-H19-H14= 74.4074 N8-H14-H19=103.0866 H14-N9-H19=107.3701 H15-O2-H19= 66.5808 H15-Ru4-H19= 69.7951 H16-Ru4-H19=107.2967 H17-O2-H19=127.07 H17-Ru4-H19=137.8069 H18-Ru4-H19= 81.0364 H18-N9-H19=117.0809 H18-H14-H19=118.2222 H1-Ru4-H20= 94.9397 O2-Ru4-H20=103.1141 H3-Ru4-H20=110.7201 N5-Ru4-H20=161.6452 N6-Ru4-H20= 76.579 N7-Ru4-H20= 75.0125 Ru4-N8-H20=112.6465 N9-Ru4-H20=105.5906 H10-Ru4-H20=154.2407 H11-Ru4-H20= 77.5969 H12-Ru4-H20= 92.7917 H1-H13-H20=137.549 O2-H13-H20=120.8582 Ru4-H13-H20= 74.2012 H13-N8-H20=107.0915 H14-Ru4-H20= 85.802 H14-N8-H20=134.4845 H15-Ru4-H20=168.6861 Ru4-H16-H20= 61.2845 N6-H16-H20=102.4197 N8-H20-H16= 90.7094 H11-H16-H20=101.3741 H13-H20-H16=125.7647 H17-Ru4-H20= 74.9298 Ru4-H20-H18= 73.2144 H18-N8-H20=106.8845 N9-H18-H20=114.9178 H13-H20-H18= 60.1296 H14-H18-H20=130.9752 H16-H20-H18= 84.6658 H19-Ru4-H20=115.5616 H1-Ru4-H21= 94.8461 O2-Ru4-H21=103.3667 H3-Ru4-H21=110.8463 N5-Ru4-H21= 75.1712 N6-Ru4-H21= 76.8605 N7-Ru4-H21=161.7671 N8-Ru4-H21=105.5624 Ru4-N9-H21=112.8102 Ru4-H21-H10= 60.9297 N5-H10-H21=101.3501 N9-H21-H10= 99.6763 H11-Ru4-H21= 94.7416 H12-Ru4-H21=143.3266 H13-Ru4-H21=115.6411 Ru4-H21-H14= 73.016 N8-H14-H21=115.2999 H14-N9-H21=106.6747 H10-H21-H14=133.235 H15-Ru4-H21= 75.8385 H15-H10-H21= 99.0166 H16-Ru4-H21= 77.6531 H17-Ru4-H21=169.4534 H18-Ru4-H21= 85.8636 H18-N9-H21=134.6414 H18-H14-H21=131.5811 H1-H19-H21=137.4758 O2-H19-H21=120.6555 Ru4-H19-H21= 74.1414 H19-N9-H21=107.0592 H10-H21-H19= 95.4699 H14-H21-H19= 60.2132 H20-Ru4-H21=114.4703 H1-Ru4-H22=154.3488 O2-Ru4-H22=159.949 H3-Ru4-H22=154.6076 N5-Ru4-H22= 76.8911 Ru4-N6-H22=112.2359 N7-Ru4-H22=105.5834 N8-Ru4-H22=105.5649 N9-Ru4-H22= 76.8184 Ru4-H22-H10= 60.601 N5-H10-H22= 99.0914 N6-H22-H10=101.5495 Ru4-H11-H22= 72.6658 H11-N6-H22=106.8197 N7-H11-H22=117.254 H10-H22-H11=101.006 H12-Ru4-H22= 96.0956 H13-Ru4-H22=126.4514 H14-Ru4-H22= 78.5635 H15-Ru4-H22= 95.2059 H15-H10-H22=129.8218 Ru4-H16-H22= 72.6431 H16-N6-H22=106.8453 N8-H16-H22=117.1569 H10-H22-H16=132.7276 H11-H22-H16= 60.1994 H17-Ru4-H22=126.4724 H18-Ru4-H22= 96.4652 H19-Ru4-H22= 94.5632 H20-Ru4-H22= 94.27 H20-H16-H22=133.8583 Ru4-H22-H21= 60.9284 N6-H22-H21=101.6118 N9-H21-H22=100.7752 H10-H21-H22= 61.1993 H11-H22-H21=133.0069 H14-H21-H22=102.7398 H16-H22-H21=100.7101 H19-H21-H22=130.3662 H1-Ru4-H23=108.0037 O2-Ru4-H23= 93.8846 H3-Ru4-H23= 79.6121 Ru4-N5-H23=113.3734 N6-Ru4-H23= 86.3246 N7-Ru4-H23= 72.6639 N5-H23-N7= 90.3954 N8-Ru4-H23=160.5267 N9-Ru4-H23=107.4936 Ru4-H10-H23= 72.9293 H10-N5-H23=106.685 N7-H23-H10=116.0682 H11-Ru4-H23= 75.3167 H11-N7-H23= 69.4652 Ru4-H23-H12= 63.5202 N5-H23-H12=109.2679 N7-H12-H23=109.3905 H10-H23-H12=132.8746 H13-Ru4-H23=149.1056 H14-Ru4-H23=126.5099 O2-H15-H23=107.6163 H3-H15-H23=107.0469 Ru4-H15-H23= 74.3887 H15-N5-H23=107.4098 N7-H23-H15=101.3963 H15-H10-H23= 60.2363 H12-H23-H15=116.028 H16-Ru4-H23=106.7879 H17-Ru4-H23= 81.1671 H17-N7-H23=117.1894 H17-H12-H23=118.0911 H18-Ru4-H23=173.7361 H19-Ru4-H23=101.2155 H20-Ru4-H23=142.9233 H21-Ru4-H23= 92.6732 H21-H10-H23=133.6382 H22-Ru4-H23= 77.5806 H22-H10-H23= 99.8575 H1-Ru4-H24=110.5602 O2-Ru4-H24=102.9061 H3-Ru4-H24= 94.7354 N5-Ru4-H24=105.7452 N6-Ru4-H24= 76.8654 Ru4-N7-H24=112.6973 N8-Ru4-H24= 74.6989 N9-Ru4-H24=161.7251 H10-Ru4-H24=115.7021 Ru4-H11-H24= 61.1197 N6-H11-H24=102.0852 N7-H24-H11= 89.7488 Ru4-H24-H12= 73.1319 N5-H12-H24=115.3478 H12-N7-H24=106.8965 H11-H24-H12= 83.3183 H13-Ru4-H24= 74.07 H14-Ru4-H24=143.1978 H15-Ru4-H24=114.5486 H16-Ru4-H24= 77.6631 H16-H11-H24=100.8904 O2-H17-H24=120.5432 H3-H17-H24=137.7371 Ru4-H17-H24= 74.1916 H17-N7-H24=107.0594 H11-H24-H17=125.0104 H12-H24-H17= 60.1327 H18-Ru4-H24= 92.6776 H19-Ru4-H24=169.3862 Ru4-H20-H24= 60.8202 N7-H24-H20=100.603 N8-H20-H24= 99.9662 H11-H24-H20= 78.6739 H12-H24-H20=133.5198 H13-H20-H24= 95.7637 H16-H20-H24= 79.0614 H17-H24-H20= 97.1963 H18-H20-H24=133.3853 H21-Ru4-H24=153.7243 H22-Ru4-H24= 94.6389 H22-H11-H24=133.6846 H23-Ru4-H24= 85.9345 H23-N7-H24=134.6444 H23-H12-H24=131.1201 Stoichiometry H17N5ORu(2+) Framework group C1[X(H17N5ORu)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.033188 2.783335 -0.727588 2 8 0 -0.018742 2.204121 0.058704 3 1 0 -0.026265 2.742606 0.873576 4 44 0 -0.001861 -0.037878 -0.001408 5 7 0 -1.582960 -0.049731 1.538097 6 7 0 0.026202 -2.208726 -0.062618 7 7 0 1.584517 -0.017662 1.534049 8 7 0 1.582385 0.070119 -1.534512 9 7 0 -1.588364 0.037433 -1.532689 10 1 0 -2.348461 -0.697938 1.320319 11 1 0 0.505738 -2.604388 0.754274 12 1 0 1.247066 -0.240423 2.477374 13 1 0 2.010656 1.002553 -1.502969 14 1 0 -1.241931 -0.109646 -2.487334 15 1 0 -1.993765 0.888689 1.604742 16 1 0 0.508605 -2.558500 -0.898638 17 1 0 1.999189 0.920653 1.571919 18 1 0 1.242628 -0.077367 -2.491644 19 1 0 -2.036406 0.960803 -1.508090 20 1 0 2.332845 -0.612067 -1.376109 21 1 0 -2.325719 -0.659304 -1.376340 22 1 0 -0.918836 -2.609216 -0.075088 23 1 0 -1.240096 -0.301818 2.471841 24 1 0 2.345198 -0.674916 1.326350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3915847 1.3880514 1.3509991 Isotopes: H-1,O-16,H-1,Ru-102,N-14,N-14,N-14,N-14,N-14,H-1,H-1,H-1,H-1,H-1,H-1,H -1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 Leave Link 202 at Wed Jul 04 19:21:51 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l301.exe) Standard basis: LANL2DZ (5D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions 264 primitive gaussians 37 alpha electrons 37 beta electrons nuclear repulsion energy 511.3422337482 Hartrees. Leave Link 301 at Wed Jul 04 19:21:53 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l302.exe) One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2612 LenP2D= 11117. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-04 NBFU= 110 Leave Link 302 at Wed Jul 04 19:22:12 2001, MaxMem= 6291456 cpu: 18.0 (Enter C:\G98W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Jul 04 19:22:14 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l401.exe) Initial guess read from the checkpoint file: RuH2O.chk Guess basis functions will be translated to current atomic coordinates. Leave Link 401 at Wed Jul 04 19:22:17 2001, MaxMem= 6291456 cpu: 2.0 (Enter C:\G98W\l502.exe) IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000 ScaDFX= 0.8000 0.7200 1.0000 0.8100 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 100 cycles. Requested convergence on MAX density matrix=1.00D-06. Virtual orbitals will be shifted by 0.100 hartree. Integral symmetry usage will be decided dynamically. IEnd= 52099 IEndB= 52099 NGot= 6291456 MDV= 6262214 LenX= 6262214 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. No pruned grid is available for atomic number 44. E=-0.964036442409655D+03 DIIS: error= 8.00D-09 at cycle 1. RMSDP=3.44D-09 MaxDP=9.89D-08 SCF Done: E(RB+HF-LYP) = -452.694208661 A.U. after 1 cycles Convg = 0.3438D-08 -V/T = 2.1630 S**2 = 0.0000 KE= 3.892323871560D+02 PE=-2.036012060656D+03 EE= 6.827432310907D+02 Leave Link 502 at Wed Jul 04 19:27:33 2001, MaxMem= 6291456 cpu: 315.0 (Enter C:\G98W\l801.exe) Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 110 NOA= 37 NOB= 37 NVA= 73 NVB= 73 Leave Link 801 at Wed Jul 04 19:27:34 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l1101.exe) Using compressed storage. Will process 24 atoms per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2612 LenP2D= 11117. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Wed Jul 04 19:28:03 2001, MaxMem= 6291456 cpu: 28.0 (Enter C:\G98W\l1102.exe) Use density number 0. Leave Link 1102 at Wed Jul 04 19:28:05 2001, MaxMem= 6291456 cpu: 1.0 (Enter C:\G98W\l1110.exe) Forming Gx(P) for the SCF density. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 6291456. G2DrvN: will do 24 atoms at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. No pruned grid is available for atomic number 44. FoFDir used for L=0 through L=2. Leave Link 1110 at Wed Jul 04 23:01:38 2001, MaxMem= 6291456 cpu: 12812.0 (Enter C:\G98W\l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. NewPWx=T KeepS1=F KeepF1=F KeepIn=F MapXYZ=F. MDV= 6291456 Using IRadAn= 2. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 75 IRICut= 75 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. No pruned grid is available for atomic number 44. There are 75 degrees of freedom in the 1st order CPHF. 75 vectors were produced by pass 0. AX will form 75 AO Fock derivatives at one time. 75 vectors were produced by pass 1. 72 vectors were produced by pass 2. 72 vectors were produced by pass 3. 72 vectors were produced by pass 4. 27 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.60D-15 Conv= 1.00D-12. Inverted reduced A of dimension 396 with in-core refinement. Leave Link 1002 at Thu Jul 05 00:37:10 2001, MaxMem= 6291456 cpu: 5731.0 (Enter C:\G98W\l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.46546 -14.64281 -14.63599 -14.63590 -14.63558 Alpha occ. eigenvalues -- -14.63557 -3.11919 -1.99884 -1.99610 -1.99590 Alpha occ. eigenvalues -- -1.33118 -1.18239 -1.17547 -1.17275 -1.17207 Alpha occ. eigenvalues -- -1.17106 -0.85971 -0.79540 -0.79402 -0.79089 Alpha occ. eigenvalues -- -0.78348 -0.77886 -0.77765 -0.77388 -0.77189 Alpha occ. eigenvalues -- -0.77056 -0.76379 -0.72843 -0.66283 -0.64612 Alpha occ. eigenvalues -- -0.63546 -0.63354 -0.60337 -0.60256 -0.46368 Alpha occ. eigenvalues -- -0.46031 -0.45780 Alpha virt. eigenvalues -- -0.27939 -0.26174 -0.25819 -0.25630 -0.25472 Alpha virt. eigenvalues -- -0.25345 -0.18031 -0.16003 -0.15773 -0.14578 Alpha virt. eigenvalues -- -0.13702 -0.12820 -0.12398 -0.10948 -0.10813 Alpha virt. eigenvalues -- -0.09502 -0.09363 -0.08599 -0.07179 -0.06014 Alpha virt. eigenvalues -- -0.05534 -0.05374 0.00528 0.02766 0.05179 Alpha virt. eigenvalues -- 0.06914 0.11234 0.11685 0.14308 0.16332 Alpha virt. eigenvalues -- 0.19434 0.22142 0.24581 0.25044 0.30180 Alpha virt. eigenvalues -- 0.31599 0.31948 0.34893 0.35283 0.35582 Alpha virt. eigenvalues -- 0.41946 0.43131 0.44781 0.47074 0.49716 Alpha virt. eigenvalues -- 0.54749 0.62334 0.65669 0.66633 0.68515 Alpha virt. eigenvalues -- 0.68732 0.69464 0.70808 0.71724 0.72018 Alpha virt. eigenvalues -- 0.74370 0.74611 0.75222 0.76422 0.76469 Alpha virt. eigenvalues -- 0.77373 0.80846 0.82573 0.82814 0.83247 Alpha virt. eigenvalues -- 0.83730 1.14711 1.23976 1.32173 1.33161 Alpha virt. eigenvalues -- 1.42225 1.45044 3.72722 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.320796 0.269551 -0.026365 -0.008987 0.000157 0.000012 2 O 0.269551 8.132953 0.269466 0.075318 -0.004869 -0.000573 3 H -0.026365 0.269466 0.321221 -0.009052 -0.000069 0.000012 4 Ru -0.008987 0.075318 -0.009052 14.935982 0.085713 0.088758 5 N 0.000157 -0.004869 -0.000069 0.085713 6.881056 -0.002680 6 N 0.000012 -0.000573 0.000012 0.088758 -0.002680 6.868364 7 N 0.000164 -0.004754 -0.000079 0.086417 -0.003755 -0.003519 8 N -0.000076 -0.004780 0.000166 0.086654 -0.002374 -0.003531 9 N -0.000064 -0.004745 0.000159 0.085930 -0.003443 -0.002782 10 H 0.000004 0.000009 -0.000011 -0.011642 0.314313 0.000369 11 H 0.000000 0.000002 -0.000001 -0.012692 -0.000085 0.311730 12 H 0.000000 -0.000049 -0.000040 -0.011164 0.000046 0.000032 13 H 0.000472 0.002140 -0.000072 -0.010299 0.000008 0.000244 14 H -0.000039 -0.000055 0.000000 -0.010701 0.000238 -0.000023 15 H -0.000075 0.002157 0.000535 -0.010488 0.311850 0.000203 16 H -0.000001 0.000002 0.000000 -0.012620 0.000227 0.311673 17 H -0.000071 0.002131 0.000492 -0.010243 0.000098 0.000244 18 H -0.000040 -0.000057 0.000000 -0.011098 0.000006 0.000037 19 H 0.000501 0.002059 -0.000073 -0.010474 -0.000218 0.000206 20 H -0.000012 0.000027 0.000004 -0.011386 0.000005 0.000046 21 H -0.000011 0.000022 0.000004 -0.011719 0.000105 0.000419 22 H 0.000000 0.000000 0.000000 -0.012590 0.000234 0.312835 23 H 0.000000 -0.000039 -0.000037 -0.010665 0.312787 -0.000024 24 H 0.000004 0.000020 -0.000012 -0.011336 0.000201 0.000030 7 8 9 10 11 12 1 H 0.000164 -0.000076 -0.000064 0.000004 0.000000 0.000000 2 O -0.004754 -0.004780 -0.004745 0.000009 0.000002 -0.000049 3 H -0.000079 0.000166 0.000159 -0.000011 -0.000001 -0.000040 4 Ru 0.086417 0.086654 0.085930 -0.011642 -0.012692 -0.011164 5 N -0.003755 -0.002374 -0.003443 0.314313 -0.000085 0.000046 6 N -0.003519 -0.003531 -0.002782 0.000369 0.311730 0.000032 7 N 6.885078 -0.003193 -0.002374 0.000219 0.000578 0.312248 8 N -0.003193 6.885000 -0.003781 0.000004 0.000170 0.000233 9 N -0.002374 -0.003781 6.881225 0.000164 0.000232 0.000006 10 H 0.000219 0.000004 0.000164 0.382650 0.000051 -0.000077 11 H 0.000578 0.000170 0.000232 0.000051 0.374163 0.000018 12 H 0.312248 0.000233 0.000006 -0.000077 0.000018 0.381002 13 H -0.000197 0.312373 0.000108 0.000001 0.000001 -0.000008 14 H 0.000006 0.000045 0.312795 -0.000036 -0.000005 0.000001 15 H 0.000067 0.000010 -0.000196 -0.025591 -0.000003 -0.000053 16 H 0.000158 0.000566 -0.000101 -0.000032 -0.025107 0.000002 17 H 0.312461 -0.000190 0.000008 0.000000 -0.000057 -0.025129 18 H 0.000237 0.312210 0.000009 -0.000001 0.000002 0.000001 19 H 0.000010 0.000085 0.311848 0.000057 0.000002 0.000000 20 H 0.000198 0.313603 0.000198 0.000000 -0.000098 -0.000033 21 H 0.000005 0.000215 0.314152 0.000741 -0.000036 -0.000001 22 H 0.000168 0.000165 0.000232 0.000638 -0.026002 -0.000013 23 H 0.000046 0.000006 0.000230 -0.026264 -0.000057 0.002459 24 H 0.313634 0.000225 0.000005 0.000003 0.000902 -0.026239 13 14 15 16 17 18 1 H 0.000472 -0.000039 -0.000075 -0.000001 -0.000071 -0.000040 2 O 0.002140 -0.000055 0.002157 0.000002 0.002131 -0.000057 3 H -0.000072 0.000000 0.000535 0.000000 0.000492 0.000000 4 Ru -0.010299 -0.010701 -0.010488 -0.012620 -0.010243 -0.011098 5 N 0.000008 0.000238 0.311850 0.000227 0.000098 0.000006 6 N 0.000244 -0.000023 0.000203 0.311673 0.000244 0.000037 7 N -0.000197 0.000006 0.000067 0.000158 0.312461 0.000237 8 N 0.312373 0.000045 0.000010 0.000566 -0.000190 0.312210 9 N 0.000108 0.312795 -0.000196 -0.000101 0.000008 0.000009 10 H 0.000001 -0.000036 -0.025591 -0.000032 0.000000 -0.000001 11 H 0.000001 -0.000005 -0.000003 -0.025107 -0.000057 0.000002 12 H -0.000008 0.000001 -0.000053 0.000002 -0.025129 0.000001 13 H 0.369060 -0.000055 -0.000003 -0.000058 0.000005 -0.025125 14 H -0.000055 0.380055 -0.000007 -0.000056 0.000000 0.002530 15 H -0.000003 -0.000007 0.371680 0.000002 -0.000014 0.000000 16 H -0.000058 -0.000056 0.000002 0.373956 0.000000 0.000002 17 H 0.000005 0.000000 -0.000014 0.000000 0.369150 -0.000008 18 H -0.025125 0.002530 0.000000 0.000002 -0.000008 0.380779 19 H -0.000010 -0.025346 0.000005 -0.000003 -0.000002 -0.000055 20 H -0.025080 -0.000079 0.000001 0.000965 0.000058 -0.026216 21 H 0.000000 -0.026208 0.000043 0.000052 0.000001 -0.000080 22 H 0.000001 0.000029 -0.000039 -0.025977 0.000001 -0.000012 23 H 0.000000 0.000001 -0.025354 -0.000006 -0.000050 0.000001 24 H 0.000064 -0.000001 -0.000001 -0.000093 -0.025083 -0.000034 19 20 21 22 23 24 1 H 0.000501 -0.000012 -0.000011 0.000000 0.000000 0.000004 2 O 0.002059 0.000027 0.000022 0.000000 -0.000039 0.000020 3 H -0.000073 0.000004 0.000004 0.000000 -0.000037 -0.000012 4 Ru -0.010474 -0.011386 -0.011719 -0.012590 -0.010665 -0.011336 5 N -0.000218 0.000005 0.000105 0.000234 0.312787 0.000201 6 N 0.000206 0.000046 0.000419 0.312835 -0.000024 0.000030 7 N 0.000010 0.000198 0.000005 0.000168 0.000046 0.313634 8 N 0.000085 0.313603 0.000215 0.000165 0.000006 0.000225 9 N 0.311848 0.000198 0.314152 0.000232 0.000230 0.000005 10 H 0.000057 0.000000 0.000741 0.000638 -0.026264 0.000003 11 H 0.000002 -0.000098 -0.000036 -0.026002 -0.000057 0.000902 12 H 0.000000 -0.000033 -0.000001 -0.000013 0.002459 -0.026239 13 H -0.000010 -0.025080 0.000000 0.000001 0.000000 0.000064 14 H -0.025346 -0.000079 -0.026208 0.000029 0.000001 -0.000001 15 H 0.000005 0.000001 0.000043 -0.000039 -0.025354 -0.000001 16 H -0.000003 0.000965 0.000052 -0.025977 -0.000006 -0.000093 17 H -0.000002 0.000058 0.000001 0.000001 -0.000050 -0.025083 18 H -0.000055 -0.026216 -0.000080 -0.000012 0.000001 -0.000034 19 H 0.371368 -0.000001 -0.025613 -0.000042 -0.000008 0.000001 20 H -0.000001 0.381166 0.000003 -0.000017 -0.000001 0.000577 21 H -0.025613 0.000003 0.383157 0.000746 -0.000034 0.000000 22 H -0.000042 -0.000017 0.000746 0.379388 0.000037 -0.000016 23 H -0.000008 -0.000001 -0.000034 0.000037 0.380320 -0.000078 24 H 0.000001 0.000577 0.000000 -0.000016 -0.000078 0.380867 Total atomic charges: 1 1 H 0.444080 2 O -0.735937 3 H 0.443752 4 Ru 0.742383 5 N -0.889550 6 N -0.882083 7 N -0.893820 8 N -0.893804 9 N -0.889815 10 H 0.364431 11 H 0.376294 12 H 0.366760 13 H 0.376429 14 H 0.366910 15 H 0.375271 16 H 0.376449 17 H 0.376199 18 H 0.366914 19 H 0.375703 20 H 0.366072 21 H 0.364039 22 H 0.370234 23 H 0.366729 24 H 0.366362 Sum of Mulliken charges= 2.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 O 0.151894 3 H 0.000000 4 Ru 0.742383 5 N 0.216881 6 N 0.240894 7 N 0.215500 8 N 0.215611 9 N 0.216837 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 Sum of Mulliken charges= 2.00000 Electronic spatial extent (au): = 1268.2288 Charge= 2.0000 electrons Dipole moment (Debye): X= 0.0049 Y= 0.1018 Z= 0.0081 Tot= 0.1022 Quadrupole moment (Debye-Ang): XX= -25.8545 YY= -21.9168 ZZ= -24.6038 XY= -0.0997 XZ= 0.0117 YZ= 0.0402 Octapole moment (Debye-Ang**2): XXX= -0.9196 YYY= 21.9181 ZZZ= 0.3323 XYY= -0.3688 XXY= -5.1828 XXZ= -0.1947 XZZ= 0.8788 YZZ= 4.3481 YYZ= 0.4259 XYZ= -0.0238 Hexadecapole moment (Debye-Ang**3): XXXX= -345.4577 YYYY= -206.2329 ZZZZ= -311.4283 XXXY= 3.3592 XXXZ= 0.2593 YYYX= -2.1320 YYYZ= 4.2764 ZZZX= -0.3251 ZZZY= -1.4700 XXYY= -125.6161 XXZZ= -90.2827 YYZZ= -114.1587 XXYZ= -0.7554 YYXZ= 0.1765 ZZXY= -2.5634 N-N= 5.113422337482D+02 E-N=-2.036012060460D+03 KE= 3.892323871560D+02 Exact polarizability: 71.530 -0.001 68.699 0.012 -0.149 73.646 Approx polarizability: 90.671 -0.003 89.357 0.013 -0.190 95.768 Leave Link 601 at Thu Jul 05 00:37:13 2001, MaxMem= 6291456 cpu: 2.0 (Enter C:\G98W\l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 15811 LenC2= 2612 LenP2D= 11117. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Thu Jul 05 00:38:01 2001, MaxMem= 6291456 cpu: 47.0 (Enter C:\G98W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 05 00:38:02 2001, MaxMem= 6291456 cpu: 0.0 (Enter C:\G98W\l703.exe) Compute integral second derivatives. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. No pruned grid is available for atomic number 44. Leave Link 703 at Thu Jul 05 03:02:53 2001, MaxMem= 6291456 cpu: 8690.0 (Enter C:\G98W\l716.exe) Dipole = 1.90866593D-03 4.00431241D-02 3.18213350D-03 Polarizability= 7.15296721D+01-1.08175057D-03 6.86988097D+01 1.16202972D-02-1.49150943D-01 7.36464741D+01 Full mass-weighted force constant matrix: Low frequencies --- -69.8407 -42.8302 -0.0009 -0.0008 -0.0003 10.7778 Low frequencies --- 16.3789 23.8417 83.9172 ****** 2 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 ?A ?A ?A Frequencies -- -66.4132 -40.7807 83.3306 Red. masses -- 1.0170 1.0187 1.0827 Frc consts -- 0.0026 0.0010 0.0044 IR Inten -- 0.0257 0.0027 0.0286 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.01 -0.01 0.33 0.01 0.00 -0.13 0.02 0.04 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 3 1 0.06 0.01 -0.01 -0.33 -0.01 0.01 0.10 -0.03 0.04 4 44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.04 -0.01 6 7 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 7 7 -0.01 0.00 0.01 0.00 0.01 0.00 0.01 -0.04 0.00 8 7 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 9 7 0.01 0.00 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 10 1 -0.07 0.10 -0.07 0.13 -0.22 0.13 0.18 -0.26 0.21 11 1 0.47 0.02 -0.26 0.12 0.01 -0.06 0.09 0.00 -0.06 12 1 -0.01 -0.01 0.00 0.05 -0.21 -0.04 0.00 -0.02 0.00 13 1 0.01 0.01 0.02 0.18 -0.10 0.14 -0.21 0.09 -0.21 14 1 0.03 0.10 -0.02 -0.04 -0.20 0.02 0.02 0.11 -0.01 15 1 0.09 0.04 0.09 -0.21 -0.09 -0.18 -0.28 -0.05 -0.36 16 1 -0.48 -0.01 -0.26 -0.12 0.00 -0.06 -0.07 0.01 -0.06 17 1 -0.01 0.00 0.02 -0.18 0.08 0.14 0.05 -0.05 -0.01 18 1 0.02 0.01 0.00 -0.04 0.21 -0.02 0.05 -0.31 0.03 19 1 -0.07 -0.04 0.05 0.17 0.10 -0.13 -0.08 -0.03 0.07 20 1 0.00 0.00 0.01 -0.12 -0.18 -0.14 0.15 0.19 0.17 21 1 0.06 -0.07 -0.07 -0.12 0.17 0.13 0.06 -0.07 -0.05 22 1 -0.01 -0.01 0.56 0.00 0.00 0.14 0.01 -0.01 0.07 23 1 -0.03 -0.13 -0.03 0.05 0.25 0.05 0.05 0.49 0.08 24 1 0.00 0.00 0.01 0.11 0.19 -0.12 -0.02 -0.07 0.00 4 5 6 ?A ?A ?A Frequencies -- 97.2471 106.0318 119.0993 Red. masses -- 1.0815 1.5142 1.0830 Frc consts -- 0.0060 0.0100 0.0091 IR Inten -- 0.0089 0.0348 0.3235 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.03 -0.06 -0.41 -0.01 0.00 0.06 -0.01 0.00 2 8 -0.02 0.00 -0.04 0.03 0.00 -0.01 0.04 -0.01 0.00 3 1 0.03 0.03 -0.06 0.44 0.00 -0.01 -0.03 -0.01 0.00 4 44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.01 0.03 0.00 0.00 0.07 -0.01 -0.01 -0.03 -0.01 6 7 0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 7 7 0.00 -0.04 0.01 0.01 -0.08 0.00 0.01 0.04 -0.01 8 7 0.00 -0.01 0.00 0.00 0.12 0.01 0.00 0.01 0.01 9 7 -0.01 0.01 0.01 0.00 -0.11 -0.01 -0.01 0.00 0.01 10 1 -0.01 0.05 0.00 0.00 0.05 0.07 0.09 -0.17 0.07 11 1 -0.07 0.01 0.07 -0.01 0.00 0.01 -0.02 -0.01 0.00 12 1 0.06 -0.43 -0.06 0.00 -0.15 -0.02 -0.03 0.36 0.05 13 1 0.07 -0.04 0.08 0.08 0.07 0.27 0.21 -0.09 0.22 14 1 0.05 0.40 -0.03 0.00 -0.32 0.02 0.04 0.30 -0.02 15 1 0.03 0.04 0.01 0.01 0.09 -0.13 -0.16 -0.08 -0.12 16 1 0.09 0.00 0.07 -0.01 -0.01 0.01 -0.01 -0.01 0.00 17 1 -0.24 0.05 0.31 0.06 -0.11 0.08 0.20 -0.03 -0.26 18 1 -0.01 0.09 -0.01 -0.03 0.42 -0.03 -0.04 0.31 -0.02 19 1 -0.26 -0.11 0.28 0.04 -0.08 -0.21 -0.21 -0.11 0.21 20 1 -0.04 -0.07 -0.06 -0.07 0.00 -0.18 -0.15 -0.20 -0.16 21 1 0.18 -0.24 -0.21 -0.04 -0.03 0.12 0.14 -0.20 -0.17 22 1 0.01 -0.01 -0.07 -0.01 0.00 0.01 -0.01 0.00 0.00 23 1 0.00 0.02 0.00 -0.01 0.19 0.03 0.02 0.14 0.03 24 1 0.16 0.22 -0.21 -0.02 -0.10 -0.06 -0.13 -0.17 0.16 7 8 9 ?A ?A ?A Frequencies -- 131.2652 142.0062 162.7128 Red. masses -- 3.2712 3.2292 3.0254 Frc consts -- 0.0332 0.0384 0.0472 IR Inten -- 7.0530 0.1220 1.2126 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.00 -0.02 0.00 0.12 0.37 0.01 0.09 0.14 2 8 0.32 0.01 -0.02 0.02 -0.01 0.28 -0.01 0.00 0.07 3 1 0.09 0.01 -0.02 0.02 -0.14 0.37 -0.03 -0.10 0.13 4 44 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 5 7 -0.02 -0.12 0.02 -0.03 0.13 -0.04 -0.05 -0.08 -0.06 6 7 -0.06 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 0.28 7 7 -0.04 0.10 -0.01 0.02 0.12 -0.04 0.07 -0.06 -0.08 8 7 -0.03 0.10 0.02 -0.03 -0.12 -0.05 -0.07 0.07 -0.08 9 7 -0.03 -0.09 -0.02 0.02 -0.14 -0.05 0.08 0.08 -0.09 10 1 0.05 -0.21 0.03 -0.10 0.24 -0.10 -0.03 -0.09 -0.13 11 1 -0.05 0.01 0.00 -0.02 0.01 -0.02 -0.06 0.15 0.39 12 1 0.04 -0.13 -0.04 0.08 0.01 -0.04 0.13 -0.06 -0.05 13 1 -0.29 0.23 -0.12 0.08 -0.16 -0.06 -0.11 0.09 -0.11 14 1 0.01 -0.04 -0.01 0.08 -0.07 -0.04 0.16 0.11 -0.06 15 1 -0.13 -0.17 0.04 0.10 0.18 -0.03 -0.08 -0.09 -0.05 16 1 -0.05 0.01 0.00 0.03 0.00 -0.02 0.01 -0.18 0.38 17 1 -0.28 0.20 0.12 -0.12 0.18 0.00 0.10 -0.08 -0.10 18 1 0.04 -0.16 0.03 -0.09 -0.06 -0.04 -0.13 0.05 -0.06 19 1 -0.12 -0.14 -0.02 -0.10 -0.20 -0.06 0.10 0.09 -0.08 20 1 0.15 0.33 0.17 -0.09 -0.20 -0.10 -0.03 0.11 -0.13 21 1 0.04 -0.17 -0.05 0.10 -0.24 -0.10 0.06 0.08 -0.18 22 1 -0.05 -0.01 0.00 0.00 0.00 -0.06 -0.03 0.00 0.31 23 1 0.03 -0.09 0.01 -0.09 0.04 -0.04 -0.10 -0.10 -0.05 24 1 0.13 0.33 -0.12 0.11 0.25 -0.11 0.03 -0.08 -0.14 10 11 12 ?A ?A ?A Frequencies -- 169.5230 173.4232 211.6066 Red. masses -- 3.1756 3.2873 3.3156 Frc consts -- 0.0538 0.0583 0.0875 IR Inten -- 0.1500 0.1834 8.5985 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.01 0.01 0.02 0.00 -0.01 -0.13 0.00 0.01 2 8 0.13 0.00 0.00 0.03 0.01 -0.01 -0.05 -0.01 0.00 3 1 0.16 -0.01 0.01 0.05 0.02 -0.01 0.26 0.00 0.00 4 44 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 5 7 -0.13 0.04 -0.11 0.12 0.00 0.13 -0.04 -0.06 -0.16 6 7 0.28 0.00 0.03 0.07 0.00 -0.02 -0.16 -0.01 0.01 7 7 -0.05 -0.06 0.03 -0.16 -0.03 0.16 -0.05 0.08 0.16 8 7 -0.06 -0.04 -0.04 -0.16 -0.02 -0.16 -0.04 0.02 -0.15 9 7 -0.11 0.06 0.10 0.12 0.01 -0.13 -0.05 -0.01 0.15 10 1 -0.13 0.09 -0.21 0.14 -0.05 0.22 0.00 -0.09 -0.23 11 1 0.36 0.11 0.03 0.09 0.02 -0.03 -0.21 -0.07 0.01 12 1 -0.11 -0.02 0.01 -0.29 0.04 0.14 -0.17 0.03 0.11 13 1 -0.02 -0.06 -0.05 -0.11 -0.05 -0.18 -0.03 0.02 -0.18 14 1 -0.21 0.03 0.06 0.20 0.04 -0.10 -0.19 -0.03 0.10 15 1 -0.08 0.06 -0.12 0.08 -0.02 0.12 -0.07 -0.07 -0.22 16 1 0.33 0.08 0.02 0.08 0.03 -0.02 -0.20 -0.07 0.01 17 1 0.00 -0.08 0.03 -0.10 -0.05 0.17 -0.10 0.09 0.23 18 1 -0.13 -0.01 -0.02 -0.28 0.02 -0.12 -0.17 0.04 -0.10 19 1 -0.07 0.08 0.12 0.09 -0.01 -0.14 -0.03 0.00 0.20 20 1 -0.07 -0.07 -0.10 -0.18 -0.06 -0.26 -0.03 0.01 -0.25 21 1 -0.13 0.09 0.18 0.13 -0.01 -0.19 -0.05 0.01 0.24 22 1 0.35 -0.18 0.04 0.09 -0.04 -0.01 -0.21 0.12 0.00 23 1 -0.24 0.00 -0.08 0.21 0.07 0.12 -0.15 -0.04 -0.11 24 1 -0.07 -0.10 0.08 -0.18 -0.08 0.28 0.00 0.12 0.23 13 14 15 ?A ?A ?A Frequencies -- 213.6303 216.2198 217.5785 Red. masses -- 1.5181 3.5853 3.6259 Frc consts -- 0.0408 0.0988 0.1011 IR Inten -- 0.6677 31.8541 30.4288 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.59 0.01 0.00 -0.04 0.14 0.08 0.07 -0.01 -0.15 2 8 -0.01 0.00 0.00 0.00 0.10 0.05 0.00 0.06 -0.09 3 1 -0.58 -0.01 0.00 0.05 0.05 0.08 -0.06 0.14 -0.14 4 44 0.01 0.00 0.00 0.00 0.07 -0.04 0.00 0.04 0.07 5 7 0.00 0.09 -0.01 0.07 -0.16 0.01 -0.15 -0.07 -0.06 6 7 -0.02 0.00 0.01 0.00 0.10 0.08 -0.01 0.06 -0.12 7 7 -0.02 -0.09 0.01 -0.07 -0.15 0.02 0.15 -0.08 -0.04 8 7 0.00 0.10 -0.03 0.09 -0.14 0.02 -0.13 -0.08 -0.05 9 7 -0.01 -0.10 0.03 -0.09 -0.14 0.03 0.13 -0.10 -0.03 10 1 -0.05 0.16 -0.04 0.14 -0.25 0.02 -0.10 -0.08 -0.20 11 1 -0.03 -0.01 0.01 -0.01 0.15 0.11 0.01 -0.05 -0.19 12 1 -0.07 0.00 0.02 -0.15 -0.18 -0.02 0.23 -0.10 -0.02 13 1 -0.09 0.14 -0.09 0.20 -0.19 -0.03 -0.07 -0.11 -0.15 14 1 -0.02 -0.01 0.02 -0.13 -0.18 0.02 0.23 -0.12 0.01 15 1 0.07 0.11 0.03 -0.06 -0.22 0.10 -0.19 -0.09 -0.04 16 1 -0.02 -0.01 0.01 0.00 0.03 0.11 -0.04 0.15 -0.18 17 1 0.07 -0.12 -0.03 0.05 -0.21 0.12 0.20 -0.10 -0.04 18 1 0.01 0.01 -0.02 0.13 -0.17 0.01 -0.25 -0.10 0.00 19 1 -0.09 -0.14 0.09 -0.19 -0.19 -0.03 0.06 -0.13 -0.12 20 1 0.07 0.19 0.01 0.00 -0.22 0.12 -0.15 -0.12 -0.11 21 1 0.06 -0.18 0.01 -0.01 -0.21 0.13 0.16 -0.14 -0.08 22 1 -0.03 0.01 0.00 0.00 0.08 0.09 -0.01 0.06 -0.14 23 1 -0.03 0.02 -0.01 0.16 -0.17 -0.02 -0.25 -0.12 -0.03 24 1 -0.08 -0.18 0.08 -0.13 -0.23 0.02 0.08 -0.11 -0.15 16 17 18 ?A ?A ?A Frequencies -- 306.0057 361.4250 366.0429 Red. masses -- 6.0243 4.7469 4.4165 Frc consts -- 0.3324 0.3653 0.3487 IR Inten -- 0.0084 2.6244 0.0874 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.54 0.03 -0.02 -0.20 -0.13 0.15 -0.02 -0.01 2 8 -0.01 0.52 0.02 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.00 0.54 0.01 0.00 0.20 -0.12 -0.11 0.02 -0.01 4 44 0.00 -0.09 0.00 0.00 0.00 0.11 -0.01 0.00 0.01 5 7 0.02 0.01 -0.02 0.13 0.00 -0.13 0.21 0.01 -0.21 6 7 0.00 -0.07 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 7 -0.02 0.01 -0.02 -0.18 -0.01 -0.18 0.19 0.00 0.18 8 7 -0.02 0.00 0.02 0.17 0.02 -0.17 -0.15 0.00 0.14 9 7 0.02 0.00 0.02 -0.14 0.01 -0.14 -0.18 0.00 -0.18 10 1 -0.02 0.03 0.04 0.16 0.00 -0.22 0.21 0.00 -0.19 11 1 0.00 -0.07 0.00 -0.01 -0.13 -0.05 0.01 0.01 0.00 12 1 -0.01 0.07 -0.01 -0.07 0.00 -0.13 0.22 0.00 0.19 13 1 -0.08 0.03 0.11 0.15 0.02 -0.21 -0.13 -0.01 0.12 14 1 0.01 0.07 0.01 -0.02 0.00 -0.09 -0.16 0.01 -0.17 15 1 0.09 0.04 -0.11 0.11 -0.01 -0.18 0.19 0.00 -0.18 16 1 0.00 -0.07 0.00 0.01 0.14 -0.04 0.01 0.02 0.00 17 1 -0.08 0.04 -0.11 -0.15 -0.01 -0.22 0.16 0.01 0.14 18 1 -0.01 0.07 0.01 0.05 0.01 -0.12 -0.15 -0.01 0.14 19 1 0.08 0.03 0.11 -0.13 0.02 -0.19 -0.16 0.01 -0.16 20 1 0.03 0.03 -0.04 0.19 0.02 -0.25 -0.14 0.00 0.13 21 1 -0.02 0.03 -0.04 -0.17 0.02 -0.22 -0.18 0.00 -0.18 22 1 0.00 -0.06 0.00 0.00 0.01 -0.06 0.01 -0.01 -0.01 23 1 0.01 0.07 0.00 0.00 0.00 -0.08 0.22 0.00 -0.21 24 1 0.02 0.03 0.04 -0.20 -0.01 -0.25 0.18 0.00 0.15 19 20 21 ?A ?A ?A Frequencies -- 367.2470 378.0131 400.1838 Red. masses -- 4.6454 4.7491 4.7909 Frc consts -- 0.3691 0.3998 0.4520 IR Inten -- 8.2162 0.2707 2.3268 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.00 0.00 -0.03 0.03 0.00 -0.01 -0.03 0.01 2 8 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 3 1 -0.23 -0.01 0.00 -0.02 0.03 0.00 -0.01 -0.03 -0.01 4 44 0.11 0.00 0.00 0.01 -0.04 0.00 0.00 -0.07 0.00 5 7 -0.11 0.00 0.12 -0.19 0.00 0.19 0.06 0.00 -0.06 6 7 -0.01 -0.01 0.00 0.00 0.15 0.01 -0.01 0.47 0.01 7 7 -0.14 0.00 -0.14 0.17 0.00 0.17 -0.06 -0.01 -0.06 8 7 -0.19 -0.01 0.19 0.16 0.01 -0.16 -0.06 -0.01 0.06 9 7 -0.15 0.01 -0.15 -0.19 0.01 -0.19 0.07 -0.01 0.06 10 1 -0.09 0.01 0.02 -0.21 0.02 0.19 0.00 0.05 0.01 11 1 -0.08 -0.10 0.00 -0.01 0.14 0.00 -0.01 0.43 0.00 12 1 -0.27 -0.01 -0.19 0.14 0.03 0.16 -0.03 0.05 -0.03 13 1 -0.15 -0.03 0.11 0.11 0.03 -0.11 -0.14 0.02 0.14 14 1 -0.28 0.01 -0.20 -0.18 0.03 -0.19 0.04 0.05 0.04 15 1 -0.10 0.01 0.05 -0.14 0.02 0.13 0.13 0.03 -0.13 16 1 -0.07 -0.11 0.00 -0.01 0.14 0.00 -0.01 0.43 0.02 17 1 -0.11 -0.02 -0.07 0.11 0.02 0.12 -0.14 0.03 -0.13 18 1 -0.32 -0.02 0.24 0.14 0.04 -0.16 -0.03 0.05 0.04 19 1 -0.13 0.01 -0.08 -0.14 0.03 -0.13 0.14 0.03 0.13 20 1 -0.17 -0.03 0.08 0.18 0.03 -0.18 0.01 0.05 -0.01 21 1 -0.13 0.02 -0.05 -0.21 0.03 -0.19 0.00 0.05 -0.01 22 1 -0.08 0.17 0.01 -0.01 0.17 0.01 0.00 0.44 0.02 23 1 -0.23 0.00 0.16 -0.19 0.02 0.19 0.04 0.05 -0.03 24 1 -0.13 -0.02 -0.04 0.18 0.02 0.19 0.00 0.04 0.01 22 23 24 ?A ?A ?A Frequencies -- 446.9753 542.6361 594.4695 Red. masses -- 1.1179 1.1320 1.1119 Frc consts -- 0.1316 0.1964 0.2315 IR Inten -- 357.6993 20.4762 0.0061 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.69 0.01 0.00 0.00 -0.52 -0.30 -0.01 0.01 0.01 2 8 -0.06 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.00 3 1 0.68 0.01 0.00 0.00 0.53 -0.27 0.01 -0.01 0.01 4 44 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 7 -0.01 -0.02 0.02 -0.01 -0.02 0.00 -0.03 0.00 -0.03 6 7 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 7 7 -0.01 0.02 -0.02 0.01 -0.02 0.00 -0.03 -0.01 0.03 8 7 -0.01 0.02 0.02 -0.01 0.02 0.00 0.03 0.00 0.03 9 7 -0.01 -0.02 -0.02 0.01 0.02 0.00 0.03 0.00 -0.03 10 1 -0.03 0.00 0.04 -0.09 0.04 0.11 -0.11 0.00 0.25 11 1 -0.01 -0.02 0.00 -0.01 0.17 0.07 0.00 0.01 0.00 12 1 -0.04 -0.02 -0.04 0.01 0.06 0.02 0.34 0.02 0.17 13 1 0.05 0.00 -0.06 0.12 -0.03 -0.12 0.02 0.01 -0.16 14 1 -0.04 0.02 -0.04 0.00 -0.06 0.01 -0.34 0.02 -0.17 15 1 0.05 0.01 -0.06 0.11 0.04 -0.10 -0.01 0.00 0.15 16 1 -0.01 -0.02 0.00 0.01 -0.17 0.06 0.00 0.00 0.00 17 1 0.05 -0.01 0.06 -0.12 0.04 -0.11 -0.02 0.00 -0.16 18 1 -0.04 -0.02 0.04 -0.01 -0.06 0.02 -0.35 -0.03 0.18 19 1 0.05 0.00 0.06 -0.11 -0.03 -0.10 0.02 -0.01 0.16 20 1 -0.03 0.00 0.04 -0.10 -0.05 0.10 0.11 0.02 -0.25 21 1 -0.03 0.00 -0.05 0.09 -0.05 0.10 0.11 -0.02 0.25 22 1 -0.01 0.04 0.00 0.00 0.00 0.06 0.00 -0.01 0.00 23 1 -0.04 0.02 0.04 0.00 0.06 0.02 0.34 -0.01 -0.17 24 1 -0.03 0.00 -0.04 0.10 0.05 0.10 -0.11 0.00 -0.25 25 26 27 ?A ?A ?A Frequencies -- 658.4669 676.9440 703.2669 Red. masses -- 1.1353 1.1608 1.1652 Frc consts -- 0.2900 0.3134 0.3395 IR Inten -- 26.4567 9.0464 0.0788 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.13 0.01 0.01 0.02 -0.29 -0.16 0.08 0.06 0.03 2 8 0.02 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.01 3 1 -0.12 -0.01 0.01 -0.02 0.30 -0.15 -0.08 -0.06 0.03 4 44 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 7 -0.01 -0.03 -0.02 -0.02 0.02 -0.01 0.00 -0.07 0.00 6 7 0.06 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 7 7 -0.01 0.03 0.01 0.01 0.04 0.00 0.00 0.04 0.00 8 7 0.00 0.04 -0.01 -0.01 -0.04 -0.01 0.00 -0.04 0.00 9 7 -0.01 -0.03 0.01 0.01 -0.02 -0.01 0.00 0.06 0.00 10 1 -0.17 0.09 0.20 0.06 -0.07 -0.01 -0.25 0.14 0.23 11 1 -0.12 -0.22 0.00 0.00 -0.28 -0.09 -0.01 -0.06 -0.01 12 1 0.05 -0.08 0.01 -0.11 -0.10 -0.08 -0.03 -0.07 -0.03 13 1 0.21 -0.06 -0.17 -0.25 0.06 0.26 -0.20 0.04 0.17 14 1 0.06 0.09 0.02 -0.11 0.07 -0.07 0.05 -0.12 0.05 15 1 0.19 0.06 -0.14 -0.14 -0.04 0.16 0.34 0.10 -0.30 16 1 -0.12 -0.24 -0.01 -0.01 0.26 -0.07 0.00 0.04 -0.01 17 1 0.18 -0.06 0.14 0.25 -0.07 0.25 0.20 -0.05 0.17 18 1 0.04 -0.10 0.00 0.12 0.10 -0.08 0.04 0.07 -0.03 19 1 0.19 0.06 0.15 0.16 0.04 0.18 -0.33 -0.08 -0.29 20 1 -0.18 -0.11 0.19 0.15 0.12 -0.10 0.14 0.09 -0.12 21 1 -0.18 0.10 -0.20 -0.09 0.08 -0.04 0.25 -0.15 0.22 22 1 -0.12 0.45 0.01 -0.01 0.03 -0.08 -0.01 0.02 -0.01 23 1 0.05 0.09 -0.01 0.12 -0.05 -0.08 -0.06 0.12 0.07 24 1 -0.16 -0.09 -0.18 -0.16 -0.12 -0.11 -0.15 -0.08 -0.14 28 29 30 ?A ?A ?A Frequencies -- 710.4347 725.7143 742.6198 Red. masses -- 1.1751 1.1487 1.1154 Frc consts -- 0.3494 0.3565 0.3624 IR Inten -- 57.4699 3.9830 1.8017 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.00 0.00 0.01 -0.06 -0.04 0.00 0.00 0.00 2 8 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.12 0.00 0.00 -0.02 0.06 -0.04 0.00 0.00 0.00 4 44 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.04 0.02 -0.02 0.02 0.01 0.03 0.02 -0.01 0.03 6 7 0.03 0.00 0.00 0.00 0.00 -0.06 -0.01 0.00 0.00 7 7 -0.04 -0.03 0.02 -0.02 0.03 0.02 -0.04 0.00 0.04 8 7 -0.04 -0.02 -0.02 0.03 -0.03 0.03 -0.04 0.00 -0.03 9 7 -0.04 0.02 0.03 -0.02 -0.01 0.03 0.02 0.00 -0.03 10 1 -0.01 -0.05 0.12 0.12 -0.03 -0.21 0.09 0.01 -0.23 11 1 -0.06 -0.09 0.01 -0.01 0.39 0.13 0.01 0.06 0.01 12 1 0.30 0.07 0.17 0.14 -0.05 0.06 0.38 0.01 0.19 13 1 -0.16 0.02 0.23 -0.16 0.05 0.05 -0.01 -0.02 0.15 14 1 0.31 -0.07 0.17 0.18 0.02 0.10 -0.29 0.02 -0.15 15 1 -0.15 -0.04 0.23 -0.07 -0.03 -0.02 0.02 0.00 -0.14 16 1 -0.06 -0.14 0.00 0.00 -0.41 0.11 0.01 0.02 0.00 17 1 -0.16 0.04 -0.23 0.17 -0.05 0.08 0.02 -0.01 -0.14 18 1 0.28 0.08 -0.15 -0.20 0.04 0.10 0.36 0.02 -0.18 19 1 -0.14 -0.02 -0.23 0.07 0.03 -0.01 0.04 0.00 0.15 20 1 0.01 0.05 0.09 0.21 0.09 -0.29 -0.13 -0.03 0.28 21 1 -0.01 -0.04 -0.13 -0.13 0.05 -0.21 0.07 0.00 0.20 22 1 -0.06 0.23 0.01 0.00 0.01 0.14 0.02 -0.08 0.01 23 1 0.32 -0.06 -0.18 -0.18 -0.02 0.10 -0.30 0.01 0.16 24 1 0.00 0.06 -0.10 -0.18 -0.07 -0.25 -0.15 -0.02 -0.31 31 32 33 ?A ?A ?A Frequencies -- 762.7832 764.4514 768.4844 Red. masses -- 1.2048 1.1957 1.1924 Frc consts -- 0.4130 0.4117 0.4149 IR Inten -- 105.2800 88.5497 94.3749 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.07 0.04 -0.02 -0.01 -0.01 0.02 0.00 -0.01 2 8 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 3 1 -0.01 -0.07 0.03 -0.02 0.01 0.00 0.02 0.00 0.00 4 44 0.00 0.00 0.02 0.01 -0.02 0.00 -0.01 -0.02 0.00 5 7 -0.02 0.01 -0.04 -0.02 0.02 -0.01 0.02 0.05 0.01 6 7 0.00 0.00 -0.06 -0.05 0.02 0.00 0.05 0.02 0.00 7 7 0.01 0.02 -0.04 -0.02 0.05 0.01 0.01 0.03 0.00 8 7 -0.02 -0.01 -0.04 -0.02 0.05 0.00 0.01 0.02 0.00 9 7 0.01 -0.01 -0.04 -0.03 0.02 0.01 0.02 0.05 -0.01 10 1 -0.08 -0.01 0.19 0.01 -0.04 0.05 0.25 -0.12 -0.29 11 1 0.00 0.42 0.14 0.11 0.20 0.00 -0.11 -0.18 0.00 12 1 -0.26 -0.04 -0.15 0.05 -0.11 -0.01 -0.11 -0.05 -0.07 13 1 -0.08 0.01 0.18 0.26 -0.07 -0.21 0.11 -0.02 -0.12 14 1 -0.25 0.03 -0.14 0.21 -0.05 0.11 -0.12 -0.11 -0.04 15 1 -0.03 -0.01 0.13 -0.10 -0.02 0.16 -0.29 -0.10 0.21 16 1 0.02 -0.39 0.11 0.11 0.21 0.01 -0.11 -0.22 0.00 17 1 0.09 -0.02 0.19 0.28 -0.09 0.21 0.12 -0.03 0.15 18 1 0.26 0.04 -0.15 0.03 -0.10 0.01 -0.08 -0.05 0.05 19 1 0.06 0.01 0.16 -0.10 -0.01 -0.18 -0.27 -0.08 -0.18 20 1 -0.04 0.01 0.15 -0.21 -0.12 0.21 -0.06 -0.04 0.04 21 1 0.05 0.01 0.15 0.01 -0.03 -0.06 0.26 -0.13 0.30 22 1 0.01 -0.04 0.13 0.12 -0.41 -0.01 -0.10 0.37 0.02 23 1 0.26 -0.01 -0.15 0.18 -0.04 -0.11 -0.08 -0.11 0.00 24 1 0.03 -0.03 0.14 -0.23 -0.12 -0.25 -0.05 -0.05 -0.02 34 35 36 ?A ?A ?A Frequencies -- 1343.0262 1361.4466 1362.2291 Red. masses -- 1.1638 1.1603 1.1605 Frc consts -- 1.2368 1.2671 1.2688 IR Inten -- 3.9243 278.8554 205.1240 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.00 0.00 0.02 0.01 -0.01 0.01 -0.01 0.00 4 44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.03 0.00 -0.03 0.03 0.00 -0.03 0.03 0.00 -0.03 6 7 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 7 7 0.04 0.00 0.04 0.03 0.00 0.03 0.01 0.00 0.01 8 7 -0.05 -0.01 0.04 0.06 0.01 -0.05 0.00 0.00 0.00 9 7 -0.04 0.00 -0.04 0.00 0.00 0.00 0.05 0.00 0.04 10 1 -0.12 0.06 0.21 -0.13 0.07 0.22 -0.13 0.07 0.21 11 1 -0.01 0.00 0.00 -0.03 -0.18 -0.07 0.06 0.35 0.12 12 1 -0.26 -0.04 -0.11 -0.19 -0.04 -0.08 -0.08 -0.01 -0.03 13 1 0.21 -0.08 -0.25 -0.26 0.10 0.31 0.03 -0.01 -0.01 14 1 0.25 -0.04 0.10 0.04 0.00 0.02 -0.31 0.05 -0.13 15 1 -0.15 -0.07 0.18 -0.15 -0.07 0.19 -0.17 -0.08 0.19 16 1 0.00 0.00 0.00 -0.02 -0.17 0.05 0.06 0.35 -0.10 17 1 -0.17 0.08 -0.21 -0.16 0.07 -0.19 -0.04 0.02 -0.07 18 1 0.31 0.06 -0.13 -0.36 -0.07 0.15 0.03 0.01 -0.01 19 1 0.16 0.07 0.21 0.02 0.01 0.01 -0.23 -0.09 -0.27 20 1 0.17 0.11 -0.27 -0.22 -0.15 0.32 0.01 0.01 0.01 21 1 0.14 -0.09 0.22 0.01 -0.01 -0.01 -0.18 0.12 -0.27 22 1 0.00 0.00 0.01 0.08 -0.20 -0.01 -0.13 0.33 0.01 23 1 -0.22 0.03 0.10 -0.23 0.04 0.10 -0.21 0.04 0.09 24 1 -0.14 -0.08 -0.23 -0.13 -0.07 -0.20 -0.05 -0.03 -0.09 37 38 39 ?A ?A ?A Frequencies -- 1364.1258 1394.4373 1677.7906 Red. masses -- 1.1597 1.1465 1.0927 Frc consts -- 1.2714 1.3135 1.8123 IR Inten -- 292.5017 49.6864 143.1572 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.02 0.01 0.00 0.02 0.01 -0.01 0.56 0.40 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 3 1 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.59 -0.37 4 44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.04 0.00 0.03 -0.03 0.00 0.03 0.00 0.00 -0.01 6 7 0.00 0.03 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 7 7 0.05 0.00 0.05 0.03 0.00 0.02 0.00 0.00 -0.01 8 7 -0.02 0.00 0.01 0.03 0.00 -0.02 0.00 0.00 0.00 9 7 0.04 0.00 0.03 -0.03 0.01 -0.03 0.00 0.00 0.00 10 1 0.14 -0.08 -0.21 0.13 -0.08 -0.20 0.02 -0.03 0.00 11 1 -0.02 -0.13 -0.05 0.05 0.33 0.12 -0.02 0.00 0.01 12 1 -0.35 -0.06 -0.15 -0.19 -0.03 -0.08 0.02 0.04 0.02 13 1 0.06 -0.02 -0.06 -0.11 0.04 0.13 -0.03 0.02 -0.06 14 1 -0.26 0.04 -0.11 0.22 -0.05 0.10 -0.02 0.04 -0.01 15 1 0.18 0.09 -0.20 0.14 0.07 -0.17 0.04 0.01 0.06 16 1 -0.02 -0.17 0.05 0.05 0.34 -0.11 -0.02 0.00 -0.01 17 1 -0.24 0.11 -0.27 -0.12 0.06 -0.14 -0.03 0.01 0.06 18 1 0.12 0.02 -0.05 -0.18 -0.04 0.08 0.02 0.04 -0.01 19 1 -0.16 -0.07 -0.19 0.14 0.06 0.18 0.03 0.02 -0.06 20 1 0.05 0.04 -0.07 -0.11 -0.07 0.15 -0.02 -0.03 0.00 21 1 -0.14 0.09 -0.21 0.14 -0.09 0.20 0.02 -0.03 0.00 22 1 0.06 -0.16 0.00 -0.13 0.34 0.01 0.01 -0.01 0.00 23 1 0.27 -0.04 -0.12 0.22 -0.05 -0.10 -0.02 0.04 0.02 24 1 -0.19 -0.12 -0.29 -0.11 -0.07 -0.17 -0.02 -0.03 0.00 40 41 42 ?A ?A ?A Frequencies -- 1708.3201 1714.4958 1721.9219 Red. masses -- 1.0653 1.0673 1.0668 Frc consts -- 1.8317 1.8485 1.8637 IR Inten -- 11.2021 0.4720 35.2438 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.05 0.04 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.06 -0.04 4 44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.01 -0.03 0.01 0.02 0.02 0.02 0.01 0.02 0.01 6 7 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.06 0.00 0.00 7 7 0.01 0.02 -0.01 0.02 -0.02 -0.02 -0.01 0.00 0.01 8 7 -0.01 -0.02 -0.01 -0.02 0.02 -0.02 0.00 0.00 0.00 9 7 -0.01 0.02 0.01 -0.02 -0.02 0.02 0.01 0.02 0.00 10 1 -0.12 0.21 -0.21 -0.11 0.13 0.07 0.00 -0.02 0.10 11 1 -0.20 -0.12 0.04 -0.07 -0.05 0.01 0.47 -0.10 -0.34 12 1 0.12 -0.21 -0.01 0.01 0.30 0.07 -0.03 -0.05 -0.02 13 1 0.12 -0.06 -0.03 0.19 -0.09 0.26 0.05 -0.02 0.05 14 1 -0.13 -0.22 0.00 -0.04 0.27 -0.05 -0.03 -0.22 0.02 15 1 -0.11 -0.07 0.06 -0.24 -0.08 -0.30 -0.07 -0.01 -0.15 16 1 0.21 0.12 0.06 0.09 0.04 0.03 0.48 -0.11 0.34 17 1 -0.11 0.06 -0.04 -0.19 0.07 0.27 0.09 -0.04 -0.09 18 1 -0.12 0.19 0.00 -0.01 -0.30 0.04 -0.01 -0.03 0.01 19 1 0.13 0.07 0.04 0.21 0.11 -0.26 -0.06 -0.02 0.15 20 1 0.12 0.18 0.20 0.07 0.08 -0.09 0.02 0.03 0.01 21 1 0.14 -0.19 -0.22 0.10 -0.11 0.06 0.01 -0.02 -0.11 22 1 0.00 -0.01 0.41 0.00 0.00 0.15 -0.12 0.23 0.02 23 1 0.14 0.25 0.02 0.04 -0.29 -0.08 -0.03 -0.21 -0.04 24 1 -0.12 -0.19 0.19 -0.07 -0.07 -0.10 0.05 0.07 -0.02 43 44 45 ?A ?A ?A Frequencies -- 1726.2333 1727.5357 1729.6132 Red. masses -- 1.0653 1.0634 1.0673 Frc consts -- 1.8703 1.8698 1.8812 IR Inten -- 29.0995 75.2133 15.2863 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 4 44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.01 -0.03 -0.01 -0.02 0.02 -0.02 -0.01 -0.02 -0.01 6 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 7 -0.01 0.03 0.01 0.02 0.01 -0.02 0.01 -0.04 -0.01 8 7 -0.01 0.04 -0.01 -0.02 -0.01 -0.03 -0.01 0.03 0.00 9 7 -0.01 -0.03 0.00 0.02 -0.01 -0.02 0.01 0.03 -0.01 10 1 0.00 0.04 -0.18 0.16 -0.24 0.14 0.04 -0.02 -0.12 11 1 0.11 -0.02 -0.08 0.04 0.01 -0.02 -0.06 -0.04 0.01 12 1 0.05 -0.32 -0.05 0.16 -0.03 0.04 -0.09 0.43 0.07 13 1 0.10 -0.04 0.29 0.29 -0.15 0.16 0.05 -0.02 0.18 14 1 0.05 0.29 -0.03 0.14 0.03 0.03 -0.04 -0.38 0.04 15 1 0.10 0.01 0.24 0.21 0.09 0.10 0.14 0.04 0.23 16 1 0.12 -0.02 0.08 0.00 -0.02 0.01 0.04 0.04 0.01 17 1 0.08 -0.02 -0.22 -0.27 0.12 0.16 -0.09 0.01 0.27 18 1 0.08 -0.45 0.04 -0.17 0.02 0.04 0.07 -0.32 0.03 19 1 0.05 0.02 -0.18 -0.22 -0.12 0.12 -0.13 -0.06 0.26 20 1 -0.02 -0.06 -0.25 0.21 0.29 0.18 -0.03 -0.06 -0.18 21 1 -0.02 0.05 0.17 -0.17 0.22 0.14 -0.01 -0.01 -0.18 22 1 -0.03 0.06 0.01 0.00 0.01 -0.03 0.00 -0.01 0.10 23 1 0.06 0.35 0.07 -0.14 -0.07 0.02 0.02 0.29 0.06 24 1 0.00 -0.05 0.17 -0.20 -0.28 0.15 0.03 0.09 -0.23 46 47 48 ?A ?A ?A Frequencies -- 1737.7141 1738.8130 1746.6424 Red. masses -- 1.0667 1.0660 1.0645 Frc consts -- 1.8979 1.8989 1.9134 IR Inten -- 62.7135 32.1999 140.2298 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.02 0.01 0.01 0.00 0.00 0.00 -0.03 -0.02 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.02 4 44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.02 -0.01 0.02 -0.01 0.02 -0.01 0.00 -0.03 0.00 6 7 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.02 0.00 0.00 7 7 0.02 0.01 -0.02 -0.01 -0.01 0.01 0.00 -0.03 0.00 8 7 0.02 0.01 0.02 0.01 0.00 0.01 0.00 -0.03 0.00 9 7 0.03 -0.01 -0.03 0.01 -0.02 -0.01 0.00 -0.03 -0.01 10 1 -0.18 0.26 -0.11 0.14 -0.22 0.16 -0.07 0.15 -0.23 11 1 -0.01 -0.02 -0.01 -0.33 -0.18 0.08 0.17 -0.04 -0.12 12 1 0.12 -0.05 0.02 -0.07 0.00 -0.02 -0.10 0.32 0.04 13 1 -0.23 0.12 -0.12 -0.09 0.05 -0.06 -0.01 0.00 -0.16 14 1 0.15 -0.02 0.04 0.09 0.15 0.00 0.11 0.35 -0.02 15 1 -0.26 -0.11 -0.18 0.15 0.08 0.02 -0.01 -0.03 0.16 16 1 0.06 0.02 0.03 0.29 0.18 0.07 0.17 -0.04 0.12 17 1 -0.21 0.10 0.12 0.14 -0.06 -0.08 -0.01 -0.02 0.16 18 1 0.13 -0.04 -0.03 0.04 0.01 -0.01 -0.10 0.33 -0.02 19 1 -0.30 -0.16 0.20 -0.09 -0.05 -0.02 -0.02 -0.02 -0.16 20 1 -0.18 -0.24 -0.17 -0.07 -0.08 -0.04 0.06 0.10 0.23 21 1 -0.22 0.28 0.16 -0.11 0.14 0.14 -0.08 0.13 0.25 22 1 0.00 0.00 0.07 0.00 -0.02 0.61 -0.04 0.08 0.00 23 1 0.13 -0.02 -0.04 -0.12 -0.15 0.00 0.12 0.33 0.05 24 1 -0.16 -0.24 0.14 0.10 0.14 -0.06 0.06 0.12 -0.22 49 50 51 ?A ?A ?A Frequencies -- 1750.0541 3416.6815 3418.0362 Red. masses -- 1.0652 1.0254 1.0250 Frc consts -- 1.9222 7.0527 7.0553 IR Inten -- 7.1279 1.1684 1.4495 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.08 0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.09 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.02 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 6 7 0.02 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 7 7 -0.02 -0.01 0.03 -0.01 0.00 -0.01 -0.02 0.00 -0.02 8 7 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 9 7 0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 10 1 -0.15 0.22 -0.09 0.00 0.00 0.00 -0.13 -0.12 -0.05 11 1 -0.14 0.02 0.09 0.27 -0.17 0.46 0.00 0.00 -0.01 12 1 -0.14 -0.06 -0.05 -0.05 -0.03 0.11 -0.14 -0.08 0.32 13 1 0.27 -0.14 0.21 0.04 0.10 0.01 -0.12 -0.30 -0.03 14 1 0.11 -0.08 0.04 0.00 0.00 0.00 -0.10 0.04 0.22 15 1 -0.23 -0.09 -0.17 0.00 0.00 0.00 -0.07 0.18 0.00 16 1 -0.14 0.02 -0.09 0.27 -0.15 -0.47 -0.01 0.01 0.02 17 1 0.28 -0.12 -0.22 0.04 0.11 0.00 0.13 0.33 -0.01 18 1 -0.13 -0.08 0.05 -0.05 -0.02 -0.10 0.14 0.05 0.30 19 1 -0.23 -0.12 0.18 0.00 0.00 0.00 0.10 -0.23 -0.02 20 1 0.18 0.24 0.11 0.08 -0.08 0.02 -0.23 0.23 -0.07 21 1 -0.15 0.19 0.08 0.00 0.00 0.00 0.17 0.17 -0.05 22 1 0.04 -0.08 0.00 -0.51 -0.17 -0.01 0.01 0.00 0.00 23 1 0.12 -0.04 -0.04 0.00 0.00 0.00 0.08 -0.05 0.17 24 1 0.19 0.26 -0.11 0.09 -0.09 -0.03 0.25 -0.23 -0.10 52 53 54 ?A ?A ?A Frequencies -- 3419.4806 3420.3115 3420.7326 Red. masses -- 1.0252 1.0253 1.0252 Frc consts -- 7.0631 7.0670 7.0682 IR Inten -- 1.2764 1.2664 1.5784 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.02 6 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.02 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 8 7 -0.01 0.00 0.01 0.02 0.00 -0.01 0.00 0.00 0.00 9 7 0.01 0.00 0.01 0.02 0.00 0.02 0.00 0.00 0.00 10 1 -0.08 -0.07 -0.03 0.04 0.04 0.02 -0.37 -0.35 -0.15 11 1 -0.07 0.04 -0.12 0.03 -0.02 0.06 0.02 -0.01 0.03 12 1 -0.16 -0.09 0.35 -0.01 0.00 0.02 0.08 0.05 -0.18 13 1 0.11 0.27 0.03 -0.13 -0.32 -0.03 0.01 0.02 0.00 14 1 0.10 -0.04 -0.22 0.18 -0.07 -0.40 0.03 -0.01 -0.07 15 1 -0.04 0.10 0.00 0.02 -0.05 0.00 -0.19 0.50 0.01 16 1 -0.07 0.04 0.13 0.03 -0.02 -0.05 0.02 -0.01 -0.04 17 1 0.13 0.36 -0.01 0.01 0.02 0.00 -0.07 -0.19 0.00 18 1 -0.12 -0.05 -0.28 0.14 0.05 0.31 -0.01 0.00 -0.02 19 1 -0.10 0.23 0.02 -0.18 0.42 0.04 -0.03 0.07 0.01 20 1 0.20 -0.20 0.06 -0.24 0.24 -0.08 0.01 -0.01 0.00 21 1 -0.17 -0.17 0.05 -0.31 -0.32 0.10 -0.06 -0.06 0.02 22 1 0.14 0.05 0.00 -0.06 -0.02 0.00 -0.04 -0.01 0.00 23 1 0.05 -0.03 0.10 -0.02 0.01 -0.05 0.21 -0.13 0.46 24 1 0.27 -0.25 -0.10 0.02 -0.01 -0.01 -0.15 0.14 0.06 55 56 57 ?A ?A ?A Frequencies -- 3535.2638 3536.4064 3540.0188 Red. masses -- 1.0892 1.0896 1.0891 Frc consts -- 8.0202 8.0289 8.0412 IR Inten -- 19.1743 11.9184 14.7021 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.08 0.00 0.02 -0.02 0.00 -0.07 0.01 0.00 -0.01 7 7 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.01 8 7 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.04 0.01 -0.04 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.03 10 1 -0.03 -0.02 -0.01 -0.05 -0.04 -0.01 -0.02 -0.02 -0.01 11 1 0.09 -0.09 0.21 0.35 -0.27 0.59 0.02 -0.01 0.02 12 1 0.01 0.01 -0.03 0.03 0.02 -0.08 0.05 0.04 -0.14 13 1 -0.02 -0.04 0.00 0.03 0.07 0.01 0.03 0.10 -0.01 14 1 -0.02 0.01 0.06 0.02 -0.01 -0.04 -0.15 0.08 0.39 15 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 16 1 0.23 -0.17 -0.44 -0.29 0.19 0.46 -0.06 0.04 0.11 17 1 -0.01 -0.02 0.00 -0.04 -0.09 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.06 -0.02 -0.01 -0.06 0.17 0.08 0.46 19 1 0.00 0.01 0.00 0.00 0.01 0.00 0.06 -0.09 -0.02 20 1 0.07 -0.07 0.02 -0.09 0.09 -0.02 0.29 -0.29 0.06 21 1 -0.04 -0.04 0.01 0.04 0.04 -0.01 -0.38 -0.37 0.09 22 1 0.74 0.29 0.02 0.15 0.06 -0.03 -0.10 -0.04 0.00 23 1 -0.01 0.01 -0.04 -0.02 0.02 -0.05 -0.02 0.02 -0.06 24 1 0.04 -0.03 -0.01 0.13 -0.12 -0.04 0.11 -0.10 -0.03 58 59 60 ?A ?A ?A Frequencies -- 3540.1682 3541.1223 3541.8747 Red. masses -- 1.0891 1.0891 1.0889 Frc consts -- 8.0418 8.0463 8.0482 IR Inten -- 29.1918 2.3730 25.2003 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.03 -0.02 -0.03 -0.02 -0.03 -0.01 -0.03 -0.03 -0.03 6 7 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 7 7 0.04 -0.01 -0.04 -0.02 0.02 0.02 -0.02 0.02 0.02 8 7 -0.01 0.00 -0.01 0.03 -0.02 0.03 -0.02 0.01 -0.02 9 7 0.01 0.01 -0.01 0.01 0.04 -0.01 -0.02 -0.02 0.02 10 1 0.30 0.26 0.09 0.28 0.24 0.09 0.41 0.35 0.12 11 1 0.09 -0.07 0.15 -0.03 0.02 -0.05 0.00 0.00 -0.01 12 1 -0.20 -0.14 0.52 0.06 0.05 -0.15 0.08 0.06 -0.21 13 1 0.00 0.01 0.00 0.04 0.05 0.01 0.00 0.03 -0.01 14 1 -0.03 0.02 0.08 -0.04 0.03 0.10 0.09 -0.05 -0.25 15 1 -0.04 0.07 -0.01 -0.11 0.23 0.01 -0.10 0.20 0.00 16 1 -0.06 0.03 0.09 0.04 -0.03 -0.06 0.00 0.00 0.00 17 1 -0.01 -0.06 -0.02 -0.05 -0.09 0.00 -0.04 -0.07 0.01 18 1 0.02 0.01 0.06 -0.13 -0.06 -0.34 0.10 0.05 0.27 19 1 0.03 -0.06 -0.01 0.15 -0.29 -0.02 -0.05 0.08 0.01 20 1 0.05 -0.05 0.01 -0.31 0.30 -0.07 0.19 -0.19 0.04 21 1 -0.11 -0.11 0.03 -0.31 -0.30 0.08 0.25 0.25 -0.06 22 1 0.07 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.11 -0.09 0.29 0.04 -0.04 0.11 0.12 -0.10 0.30 24 1 -0.39 0.36 0.11 0.20 -0.18 -0.06 0.23 -0.20 -0.07 61 62 63 ?A ?A ?A Frequencies -- 3543.2134 3544.3670 3544.9286 Red. masses -- 1.0893 1.0894 1.0892 Frc consts -- 8.0572 8.0632 8.0642 IR Inten -- 1.9318 14.8989 58.7993 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.01 0.02 -0.01 -0.02 0.00 -0.02 -0.01 0.02 -0.01 6 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.01 0.05 -0.01 -0.01 -0.03 0.02 0.00 0.04 -0.01 8 7 0.00 -0.04 -0.01 0.01 0.01 0.02 0.01 0.06 0.02 9 7 0.01 -0.03 -0.01 0.03 -0.04 -0.04 0.00 0.00 0.00 10 1 -0.06 -0.04 -0.02 0.10 0.10 0.03 -0.05 -0.03 -0.02 11 1 -0.05 0.04 -0.08 0.02 -0.02 0.04 0.00 0.00 -0.01 12 1 -0.10 -0.04 0.25 0.09 0.05 -0.24 -0.06 -0.02 0.16 13 1 0.18 0.40 0.02 -0.06 -0.15 0.00 -0.26 -0.58 -0.03 14 1 -0.09 0.03 0.22 -0.20 0.07 0.50 -0.02 0.01 0.05 15 1 0.09 -0.21 -0.01 0.03 -0.10 -0.01 0.08 -0.19 -0.01 16 1 0.05 -0.03 -0.08 -0.02 0.01 0.03 -0.02 0.01 0.04 17 1 -0.21 -0.49 -0.01 0.13 0.31 0.01 -0.18 -0.41 -0.01 18 1 0.06 0.01 0.15 -0.08 -0.03 -0.21 -0.11 -0.02 -0.27 19 1 -0.14 0.29 0.01 -0.24 0.52 0.01 0.01 -0.02 0.00 20 1 -0.21 0.18 -0.05 -0.04 0.04 0.00 0.25 -0.21 0.07 21 1 0.07 0.05 -0.02 0.05 0.02 -0.02 -0.05 -0.05 0.01 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.00 23 1 0.06 -0.03 0.14 0.09 -0.07 0.23 0.05 -0.03 0.13 24 1 0.20 -0.16 -0.07 -0.06 0.04 0.02 0.20 -0.16 -0.07 64 65 66 ?A ?A ?A Frequencies -- 3545.1640 3701.7543 3824.0611 Red. masses -- 1.0894 1.0391 1.0880 Frc consts -- 8.0673 8.3889 9.3744 IR Inten -- 22.2892 39.1530 130.0096 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.01 0.37 -0.60 0.01 -0.42 0.57 2 8 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 -0.07 3 1 0.00 0.00 0.00 0.00 0.34 0.62 -0.01 0.39 0.59 4 44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.03 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.09 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.07 -0.04 0.17 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.04 -0.10 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.07 0.02 0.18 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.25 0.61 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.07 -0.18 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.02 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.13 0.28 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.04 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.08 0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.20 0.12 -0.51 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 44 and mass 101.90370 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Molecular mass: 205.04701 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1296.896391300.197661335.85667 X -0.01523 0.99988 0.00041 Y 0.99982 0.01524 -0.01152 Z 0.01152 -0.00023 0.99993 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. WARNING-- ASSUMPTION OF CLASSICAL BEHAVIOR FOR ROTATION MAY CAUSE SIGNIFICANT ERROR ROTATIONAL TEMPERATURES (KELVIN) 0.06679 0.06662 0.06484 ROTATIONAL CONSTANTS (GHZ) 1.39158 1.38805 1.35100 2 IMAGINARY FREQUENCIES IGNORED. Zero-point vibrational energy 587114.2 (Joules/Mol) 140.32367 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 22 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 119.89 139.92 152.56 171.36 188.86 (KELVIN) 204.31 234.11 243.90 249.52 304.45 307.36 311.09 313.05 440.27 520.01 526.65 528.38 543.87 575.77 643.09 780.73 855.30 947.38 973.97 1011.84 1022.15 1044.13 1068.46 1097.47 1099.87 1105.67 1932.30 1958.81 1959.93 1962.66 2006.27 2413.95 2457.88 2466.76 2477.45 2483.65 2485.52 2488.51 2500.17 2501.75 2513.01 2517.92 4915.81 4917.76 4919.84 4921.04 4921.64 5086.43 5088.07 5093.27 5093.48 5094.86 5095.94 5097.86 5099.52 5100.33 5100.67 5325.97 5501.94 Zero-point correction= 0.223620 (Hartree/Particle) Thermal correction to Energy= 0.238418 Thermal correction to Enthalpy= 0.239362 Thermal correction to Gibbs Free Energy= 0.183714 Sum of electronic and zero-point Energies= -452.470589 Sum of electronic and thermal Energies= -452.455791 Sum of electronic and thermal Enthalpies= -452.454846 Sum of electronic and thermal Free Energies= -452.510494 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 149.610 51.394 117.121 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 41.859 ROTATIONAL 0.889 2.981 29.201 VIBRATIONAL 147.832 45.432 46.062 VIBRATION 1 0.600 1.961 3.811 VIBRATION 2 0.603 1.951 3.509 VIBRATION 3 0.605 1.944 3.340 VIBRATION 4 0.609 1.933 3.115 VIBRATION 5 0.612 1.922 2.927 VIBRATION 6 0.615 1.911 2.777 VIBRATION 7 0.623 1.888 2.518 VIBRATION 8 0.625 1.880 2.441 VIBRATION 9 0.627 1.875 2.398 VIBRATION 10 0.643 1.823 2.030 VIBRATION 11 0.644 1.820 2.012 VIBRATION 12 0.645 1.816 1.991 VIBRATION 13 0.646 1.814 1.979 VIBRATION 14 0.696 1.662 1.384 VIBRATION 15 0.736 1.552 1.116 VIBRATION 16 0.739 1.542 1.096 VIBRATION 17 0.740 1.540 1.091 VIBRATION 18 0.748 1.517 1.047 VIBRATION 19 0.766 1.470 0.962 VIBRATION 20 0.806 1.368 0.805 VIBRATION 21 0.898 1.156 0.560 VIBRATION 22 0.952 1.044 0.459 Q LOG10(Q) LN(Q) TOTAL BOT 0.314669D-84 -84.502147 -194.573383 TOTAL V=0 0.226577D+19 18.355217 42.264448 VIB (BOT) 0.507488D-98 -98.294574 -226.331620 VIB (BOT) 1 0.247012D+01 0.392717 0.904265 VIB (BOT) 2 0.211149D+01 0.324590 0.747395 VIB (BOT) 3 0.193322D+01 0.286280 0.659185 VIB (BOT) 4 0.171622D+01 0.234574 0.540126 VIB (BOT) 5 0.155259D+01 0.191058 0.439926 VIB (BOT) 6 0.143111D+01 0.155672 0.358448 VIB (BOT) 7 0.124143D+01 0.093922 0.216264 VIB (BOT) 8 0.118897D+01 0.075172 0.173090 VIB (BOT) 9 0.116074D+01 0.064736 0.149061 VIB (BOT) 10 0.938010D+00 -0.027793 -0.063995 VIB (BOT) 11 0.928362D+00 -0.032283 -0.074334 VIB (BOT) 12 0.916270D+00 -0.037976 -0.087444 VIB (BOT) 13 0.910037D+00 -0.040941 -0.094270 VIB (BOT) 14 0.619368D+00 -0.208051 -0.479056 VIB (BOT) 15 0.506654D+00 -0.295288 -0.679926 VIB (BOT) 16 0.498712D+00 -0.302150 -0.695726 VIB (BOT) 17 0.496672D+00 -0.303930 -0.699825 VIB (BOT) 18 0.478971D+00 -0.319690 -0.736115 VIB (BOT) 19 0.445329D+00 -0.351319 -0.808942 VIB (BOT) 20 0.384604D+00 -0.414986 -0.955541 VIB (BOT) 21 0.291246D+00 -0.535740 -1.233586 VIB (BOT) 22 0.252611D+00 -0.597548 -1.375904 VIB (V=0) 0.365418D+05 4.562789 10.506211 VIB (V=0) 1 0.302021D+01 0.480038 1.105327 VIB (V=0) 2 0.266988D+01 0.426493 0.982035 VIB (V=0) 3 0.249683D+01 0.397389 0.915021 VIB (V=0) 4 0.228757D+01 0.359375 0.827492 VIB (V=0) 5 0.213112D+01 0.328607 0.756646 VIB (V=0) 6 0.201594D+01 0.304477 0.701084 VIB (V=0) 7 0.183834D+01 0.264425 0.608862 VIB (V=0) 8 0.178983D+01 0.252811 0.582120 VIB (V=0) 9 0.176385D+01 0.246462 0.567501 VIB (V=0) 10 0.156295D+01 0.193945 0.446575 VIB (V=0) 11 0.155445D+01 0.191576 0.441119 VIB (V=0) 12 0.154382D+01 0.188595 0.434257 VIB (V=0) 13 0.153835D+01 0.187055 0.430710 VIB (V=0) 14 0.129600D+01 0.112605 0.259283 VIB (V=0) 15 0.121183D+01 0.083441 0.192130 VIB (V=0) 16 0.120620D+01 0.081418 0.187472 VIB (V=0) 17 0.120476D+01 0.080900 0.186278 VIB (V=0) 18 0.119240D+01 0.076421 0.175966 VIB (V=0) 19 0.116957D+01 0.068025 0.156632 VIB (V=0) 20 0.113081D+01 0.053389 0.122934 VIB (V=0) 21 0.107864D+01 0.032877 0.075701 VIB (V=0) 22 0.106019D+01 0.025384 0.058448 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.115409D+09 8.062241 18.563995 ROTATIONAL 0.537263D+06 5.730187 13.194242 Ru(NH3)5(H2O) 2+ IR Spectrum 3333333333333333 11111111111 11111 8755555555554444 77777777776 33333 77777776655443333322221111111 2044444444332111 54333222107 96664 6664210759440766601111776431098 4255432100651987 07980862488 44213 8433603784370876168642303219673 XXXXXXXXXXXXXXXX XXXXXXXXXXX XXXXX XXXXXXXXX XXXXXXX XXXXXXXXXX XX X X XXX XXX X XXXX XXX X X XX X X X X X X XXXX XXX X X X X X X X XXX XXX X X X X XXX XXX X X X X XXX X X X X X XXX X X X XXX X XXX X XXX X XXX X X X X X X X X X X X X X X X X X X X X ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000014379 -0.000136228 0.000134073 2 8 0.000116324 0.000108281 0.000008423 3 1 -0.000050513 0.000099336 -0.000153254 4 44 0.000319044 -0.000128824 -0.000061097 5 7 -0.000107458 0.000098248 0.000014618 6 7 0.000026686 -0.000002328 -0.000072751 7 7 -0.000124255 0.000005742 0.000005242 8 7 -0.000144394 0.000029837 0.000018798 9 7 -0.000030587 0.000044421 0.000136882 10 1 0.000040553 -0.000102612 -0.000024056 11 1 -0.000016956 0.000029247 0.000114821 12 1 -0.000009483 -0.000027576 -0.000010637 13 1 0.000004433 -0.000049395 -0.000040515 14 1 -0.000016584 -0.000006797 -0.000021333 15 1 0.000030587 0.000044925 0.000047841 16 1 -0.000037776 0.000062061 -0.000008744 17 1 0.000008465 -0.000043621 -0.000017701 18 1 0.000016218 0.000013018 -0.000016397 19 1 -0.000000413 0.000044101 -0.000005548 20 1 0.000019917 -0.000006154 0.000046455 21 1 -0.000003501 -0.000069169 -0.000061108 22 1 -0.000032788 -0.000031172 0.000019735 23 1 -0.000019745 -0.000024940 -0.000014824 24 1 0.000026605 0.000049600 -0.000038923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319044 RMS 0.000072141 Leave Link 716 at Thu Jul 05 03:02:56 2001, MaxMem= 6291456 cpu: 2.0 (Enter C:\G98W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000171655 RMS 0.000038268 Search for a local minimum. Step number 1 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00011 -0.00001 0.00016 0.00024 0.00028 Eigenvalues --- 0.00033 0.00147 0.01660 0.01784 0.01899 Eigenvalues --- 0.02030 0.02066 0.02098 0.02273 0.02444 Eigenvalues --- 0.02493 0.02546 0.02601 0.03076 0.03241 Eigenvalues --- 0.03684 0.04086 0.04423 0.04462 0.04604 Eigenvalues --- 0.04632 0.04732 0.05670 0.06094 0.06185 Eigenvalues --- 0.07356 0.07512 0.07552 0.07890 0.08239 Eigenvalues --- 0.08331 0.08556 0.08766 0.08993 0.09036 Eigenvalues --- 0.09116 0.09352 0.09524 0.11201 0.11381 Eigenvalues --- 0.11495 0.11543 0.11929 0.13447 0.43860 Eigenvalues --- 0.43880 0.43973 0.43992 0.44014 0.44015 Eigenvalues --- 0.44038 0.44050 0.44056 0.44073 0.44086 Eigenvalues --- 0.44106 0.44118 0.44146 0.44162 0.50690 Eigenvalues --- 0.514061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 0.000112 Eigenvector: 1 R1 0.00002 R2 -0.00003 R3 -0.00029 R4 0.00229 R5 -0.00046 R6 0.00042 R7 -0.00051 R8 -0.00222 R9 -0.00010 R10 0.00010 R11 0.00001 R12 -0.00036 R13 0.00016 R14 -0.00019 R15 -0.00009 R16 0.00006 R17 -0.00022 R18 -0.00005 R19 0.00010 R20 0.00024 R21 -0.00002 R22 -0.00003 R23 0.00016 A1 0.00005 A2 0.00203 A3 -0.00205 A4 -0.00013 A5 -0.00215 A6 0.00316 A7 -0.00052 A8 0.00215 A9 0.00106 A10 -0.00079 A11 0.00289 A12 -0.00517 A13 -0.00021 A14 0.00002 A15 -0.00027 A16 -0.00205 A17 0.00245 A18 0.00025 A19 0.00115 A20 -0.00064 A21 -0.00114 A22 -0.00060 A23 -0.00068 A24 0.00026 A25 0.00015 A26 0.00234 A27 -0.00138 A28 0.00142 A29 -0.00335 A30 0.00085 A31 -0.00011 A32 -0.00081 A33 0.00208 A34 0.00417 A35 -0.00189 A36 -0.00095 A37 0.00015 A38 -0.00225 A39 0.00069 A40 0.00094 A41 -0.00321 A42 0.00205 A43 0.00084 A44 0.00030 A45 -0.00101 A46 -0.00080 A47 0.00111 A48 -0.00033 D1 -0.05113 D2 -0.05224 D3 -0.05224 D4 -0.05192 D5 -0.04843 D6 -0.04954 D7 -0.04954 D8 -0.04922 D9 0.18301 D10 0.18389 D11 0.18688 D12 0.18628 D13 0.18716 D14 0.19015 D15 0.05869 D16 0.05688 D17 0.05646 D18 0.05949 D19 0.05768 D20 0.05726 D21 0.05651 D22 0.05470 D23 0.05428 D24 0.05919 D25 0.05738 D26 0.05696 D27 0.04664 D28 0.04400 D29 0.04652 D30 0.04397 D31 0.04133 D32 0.04385 D33 0.04305 D34 0.04041 D35 0.04293 D36 0.23485 D37 0.23554 D38 0.23762 D39 0.23603 D40 0.23672 D41 0.23879 D42 0.23600 D43 0.23669 D44 0.23877 D45 0.23560 D46 0.23629 D47 0.23837 D48 -0.01631 D49 -0.01475 D50 -0.01565 D51 -0.01609 D52 -0.01453 D53 -0.01543 D54 -0.01835 D55 -0.01679 D56 -0.01769 D57 -0.01308 D58 -0.01152 D59 -0.01242 D60 0.02961 D61 0.03055 D62 0.03356 D63 0.03195 D64 0.03289 D65 0.03590 D66 0.03127 D67 0.03221 D68 0.03522 D69 -0.01285 D70 -0.01475 D71 -0.01348 D72 -0.01365 D73 -0.01555 D74 -0.01428 D75 -0.01059 D76 -0.01249 D77 -0.01122 D78 -0.01326 D79 -0.01516 D80 -0.01390 D81 0.04709 D82 0.04765 D83 0.04978 D84 0.04699 D85 0.04755 D86 0.04968 D87 0.04913 D88 0.04969 D89 0.05182 D90 0.04394 D91 0.04450 D92 0.04663 Eigenvalue 2 out of range, new value = 0.000014 Eigenvector: 1 R1 0.00000 R2 -0.00001 R3 -0.00025 R4 0.00221 R5 0.00005 R6 -0.00263 R7 0.00281 R8 -0.00235 R9 0.00029 R10 0.00018 R11 0.00008 R12 0.00003 R13 0.00003 R14 0.00003 R15 -0.00002 R16 -0.00011 R17 -0.00025 R18 0.00007 R19 0.00005 R20 0.00020 R21 -0.00010 R22 -0.00008 R23 -0.00018 A1 0.00008 A2 0.00107 A3 -0.00114 A4 0.00077 A5 -0.00158 A6 0.00181 A7 -0.00136 A8 -0.00162 A9 0.00068 A10 -0.00063 A11 0.00062 A12 -0.00096 A13 0.00232 A14 -0.00004 A15 -0.00003 A16 0.00122 A17 0.00370 A18 -0.00182 A19 -0.00114 A20 -0.00048 A21 -0.00169 A22 -0.00056 A23 0.00068 A24 0.00023 A25 -0.00002 A26 0.00082 A27 -0.00118 A28 0.00290 A29 -0.00445 A30 -0.00075 A31 0.00119 A32 -0.00015 A33 0.00138 A34 0.00439 A35 -0.00280 A36 0.00035 A37 -0.00111 A38 -0.00104 A39 0.00014 A40 0.00260 A41 -0.00443 A42 -0.00030 A43 0.00106 A44 0.00014 A45 0.00103 A46 0.00099 A47 0.00065 A48 -0.00007 D1 -0.10933 D2 -0.11002 D3 -0.10998 D4 -0.10995 D5 -0.10928 D6 -0.10998 D7 -0.10994 D8 -0.10990 D9 -0.13867 D10 -0.13869 D11 -0.13829 D12 -0.13868 D13 -0.13870 D14 -0.13830 D15 0.09612 D16 0.09429 D17 0.09504 D18 0.09514 D19 0.09330 D20 0.09405 D21 0.09455 D22 0.09272 D23 0.09346 D24 0.09750 D25 0.09567 D26 0.09641 D27 0.17156 D28 0.17176 D29 0.17486 D30 0.16830 D31 0.16850 D32 0.17160 D33 0.16904 D34 0.16925 D35 0.17234 D36 -0.02948 D37 -0.02954 D38 -0.02866 D39 -0.02882 D40 -0.02887 D41 -0.02800 D42 -0.02886 D43 -0.02892 D44 -0.02805 D45 -0.02887 D46 -0.02892 D47 -0.02805 D48 0.07602 D49 0.07575 D50 0.07745 D51 0.07531 D52 0.07505 D53 0.07674 D54 0.07690 D55 0.07664 D56 0.07833 D57 0.07789 D58 0.07762 D59 0.07931 D60 0.14794 D61 0.14821 D62 0.15138 D63 0.14783 D64 0.14810 D65 0.15127 D66 0.15091 D67 0.15117 D68 0.15435 D69 0.07500 D70 0.07514 D71 0.07682 D72 0.07599 D73 0.07613 D74 0.07781 D75 0.07664 D76 0.07678 D77 0.07846 D78 0.07370 D79 0.07384 D80 0.07551 D81 0.07309 D82 0.07315 D83 0.07502 D84 0.07391 D85 0.07397 D86 0.07584 D87 0.07220 D88 0.07226 D89 0.07413 D90 0.07132 D91 0.07138 D92 0.07325 Quadratic step=7.694D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.171D-04. Angle between NR and scaled steps= 34.41 degrees. Angle between quadratic step and forces= 79.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01540937 RMS(Int)= 0.00024579 Iteration 2 RMS(Cart)= 0.00025323 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84571 0.00017 0.00000 0.00025 0.00025 1.84595 R2 1.84579 0.00017 0.00000 0.00024 0.00024 1.84603 R3 4.23841 -0.00005 0.00000 -0.00201 -0.00201 4.23640 R4 4.17030 0.00002 0.00000 0.00057 0.00057 4.17087 R5 4.10428 -0.00006 0.00000 -0.00024 -0.00024 4.10404 R6 4.17224 0.00007 0.00000 0.00081 0.00081 4.17306 R7 4.17108 0.00001 0.00000 -0.00015 -0.00015 4.17093 R8 4.16919 0.00005 0.00000 0.00065 0.00065 4.16983 R9 1.93970 -0.00003 0.00000 -0.00013 -0.00013 1.93958 R10 1.93993 0.00000 0.00000 0.00005 0.00005 1.93997 R11 1.93914 0.00000 0.00000 -0.00003 -0.00003 1.93911 R12 1.93991 -0.00010 0.00000 -0.00028 -0.00028 1.93963 R13 1.94006 -0.00007 0.00000 -0.00012 -0.00012 1.93994 R14 1.93975 -0.00002 0.00000 -0.00002 -0.00002 1.93974 R15 1.93949 -0.00002 0.00000 -0.00004 -0.00004 1.93944 R16 1.93991 0.00001 0.00000 0.00008 0.00008 1.93999 R17 1.93986 0.00000 0.00000 0.00004 0.00004 1.93989 R18 1.93993 0.00002 0.00000 0.00003 0.00003 1.93997 R19 1.93942 -0.00002 0.00000 -0.00001 -0.00001 1.93942 R20 1.93977 -0.00001 0.00000 0.00003 0.00003 1.93980 R21 1.93915 -0.00001 0.00000 -0.00003 -0.00003 1.93912 R22 1.94004 0.00001 0.00000 0.00000 0.00000 1.94005 R23 1.93969 -0.00007 0.00000 -0.00017 -0.00017 1.93952 A1 1.92258 0.00010 0.00000 0.00121 0.00120 1.92378 A2 2.17893 -0.00008 0.00000 -0.00049 -0.00049 2.17843 A3 2.18158 -0.00002 0.00000 -0.00064 -0.00064 2.18093 A4 1.55208 -0.00003 0.00000 -0.00160 -0.00160 1.55047 A5 1.54841 -0.00005 0.00000 -0.00117 -0.00117 1.54725 A6 1.54590 -0.00001 0.00000 0.00153 0.00153 1.54743 A7 1.54986 -0.00002 0.00000 -0.00100 -0.00100 1.54886 A8 1.59435 -0.00003 0.00000 -0.00002 -0.00002 1.59433 A9 1.60048 0.00002 0.00000 0.00137 0.00137 1.60185 A10 1.53996 -0.00002 0.00000 -0.00134 -0.00134 1.53862 A11 1.59027 0.00008 0.00000 0.00271 0.00271 1.59297 A12 1.59085 0.00007 0.00000 0.00010 0.00010 1.59095 A13 1.59465 -0.00001 0.00000 -0.00055 -0.00055 1.59410 A14 1.53767 0.00000 0.00000 -0.00029 -0.00029 1.53738 A15 1.60318 0.00000 0.00000 0.00016 0.00016 1.60334 A16 1.97110 -0.00014 0.00000 -0.00205 -0.00205 1.96905 A17 1.90402 0.00009 0.00000 0.00137 0.00137 1.90539 A18 1.97874 -0.00002 0.00000 0.00012 0.00012 1.97886 A19 1.86776 0.00002 0.00000 0.00080 0.00080 1.86856 A20 1.86200 0.00007 0.00000 0.00011 0.00011 1.86211 A21 1.87465 -0.00002 0.00000 -0.00026 -0.00026 1.87439 A22 1.94857 0.00004 0.00000 0.00076 0.00077 1.94933 A23 1.94933 -0.00001 0.00000 -0.00003 -0.00003 1.94930 A24 1.95889 -0.00005 0.00000 -0.00065 -0.00065 1.95824 A25 1.87255 0.00000 0.00000 0.00039 0.00039 1.87294 A26 1.86436 0.00000 0.00000 0.00003 0.00004 1.86439 A27 1.86480 0.00002 0.00000 -0.00052 -0.00052 1.86428 A28 1.98338 0.00002 0.00000 0.00021 0.00022 1.98359 A29 1.90103 0.00002 0.00000 -0.00061 -0.00061 1.90042 A30 1.96694 0.00004 0.00000 0.00092 0.00092 1.96786 A31 1.87266 -0.00001 0.00000 -0.00019 -0.00019 1.87247 A32 1.86570 -0.00004 0.00000 -0.00071 -0.00070 1.86499 A33 1.86854 -0.00002 0.00000 0.00034 0.00034 1.86888 A34 1.89920 0.00007 0.00000 0.00259 0.00259 1.90179 A35 1.98573 -0.00002 0.00000 -0.00100 -0.00100 1.98473 A36 1.96605 0.00000 0.00000 -0.00095 -0.00095 1.96510 A37 1.87266 -0.00001 0.00000 0.00003 0.00003 1.87269 A38 1.86910 -0.00003 0.00000 -0.00037 -0.00037 1.86873 A39 1.86549 -0.00001 0.00000 -0.00027 -0.00027 1.86521 A40 1.98017 -0.00002 0.00000 -0.00027 -0.00027 1.97991 A41 1.90488 0.00001 0.00000 -0.00073 -0.00073 1.90415 A42 1.96891 -0.00005 0.00000 0.00033 0.00033 1.96924 A43 1.87396 0.00002 0.00000 -0.00001 -0.00001 1.87395 A44 1.86182 0.00002 0.00000 0.00025 0.00025 1.86207 A45 1.86854 0.00002 0.00000 0.00047 0.00047 1.86901 A46 3.14437 -0.00003 0.00000 -0.00150 -0.00150 3.14287 A47 3.13913 0.00003 0.00000 0.00113 0.00113 3.14026 A48 3.14193 0.00000 0.00000 -0.00014 -0.00015 3.14179 D1 -2.33009 0.00000 0.00000 -0.00529 -0.00529 -2.33538 D2 2.35218 -0.00002 0.00000 -0.00672 -0.00672 2.34546 D3 0.81396 -0.00002 0.00000 -0.00642 -0.00642 0.80754 D4 -0.78975 -0.00002 0.00000 -0.00658 -0.00658 -0.79633 D5 0.79459 0.00003 0.00000 0.00192 0.00192 0.79651 D6 -0.80633 0.00001 0.00000 0.00049 0.00049 -0.80584 D7 -2.34454 0.00001 0.00000 0.00079 0.00079 -2.34376 D8 2.33493 0.00001 0.00000 0.00063 0.00063 2.33556 D9 2.63076 0.00003 0.00000 0.03487 0.03488 2.66564 D10 0.53602 0.00000 0.00000 0.03308 0.03309 0.56911 D11 -1.55832 0.00002 0.00000 0.03465 0.03464 -1.52368 D12 -0.52404 0.00002 0.00000 0.04056 0.04057 -0.48347 D13 -2.61877 -0.00002 0.00000 0.03877 0.03877 -2.58000 D14 1.57007 0.00000 0.00000 0.04034 0.04033 1.61039 D15 2.33723 0.00002 0.00000 0.03423 0.03423 2.37146 D16 0.26271 0.00002 0.00000 0.03359 0.03359 0.29631 D17 -1.82536 0.00000 0.00000 0.03289 0.03289 -1.79247 D18 -0.80713 0.00005 0.00000 0.03573 0.03573 -0.77140 D19 -2.88165 0.00005 0.00000 0.03509 0.03509 -2.84656 D20 1.31346 0.00002 0.00000 0.03439 0.03439 1.34785 D21 -2.39811 -0.00003 0.00000 0.03299 0.03299 -2.36512 D22 1.81055 -0.00003 0.00000 0.03235 0.03235 1.84290 D23 -0.27752 -0.00006 0.00000 0.03165 0.03165 -0.24587 D24 0.78681 0.00004 0.00000 0.03515 0.03515 0.82196 D25 -1.28772 0.00003 0.00000 0.03452 0.03452 -1.25320 D26 2.90740 0.00001 0.00000 0.03382 0.03382 2.94121 D27 2.65098 0.00001 0.00000 0.03667 0.03667 2.68766 D28 0.57558 0.00001 0.00000 0.03571 0.03571 0.61130 D29 -1.56721 0.00002 0.00000 0.03775 0.03775 -1.52946 D30 0.58062 0.00002 0.00000 0.03588 0.03588 0.61651 D31 -1.49478 0.00001 0.00000 0.03492 0.03492 -1.45985 D32 2.64562 0.00003 0.00000 0.03696 0.03696 2.68258 D33 -1.49585 0.00000 0.00000 0.03526 0.03526 -1.46058 D34 2.71194 0.00000 0.00000 0.03430 0.03431 2.74624 D35 0.56915 0.00001 0.00000 0.03634 0.03634 0.60549 D36 -1.31934 0.00000 0.00000 0.03900 0.03899 -1.28035 D37 2.86722 -0.00002 0.00000 0.03799 0.03798 2.90521 D38 0.77339 0.00000 0.00000 0.03912 0.03913 0.81252 D39 0.28161 0.00002 0.00000 0.04043 0.04043 0.32205 D40 -1.81501 0.00000 0.00000 0.03942 0.03942 -1.77558 D41 2.37434 0.00002 0.00000 0.04056 0.04057 2.41491 D42 1.81967 0.00002 0.00000 0.04019 0.04019 1.85986 D43 -0.27695 0.00001 0.00000 0.03919 0.03918 -0.23777 D44 -2.37079 0.00002 0.00000 0.04032 0.04033 -2.33046 D45 -2.85985 0.00002 0.00000 0.04035 0.04035 -2.81950 D46 1.32672 0.00000 0.00000 0.03934 0.03934 1.36606 D47 -0.76712 0.00002 0.00000 0.04048 0.04048 -0.72663 D48 1.78963 -0.00002 0.00000 -0.02915 -0.02915 1.76048 D49 -0.29681 -0.00003 0.00000 -0.02862 -0.02862 -0.32544 D50 -2.36772 -0.00004 0.00000 -0.02922 -0.02921 -2.39694 D51 0.23824 0.00002 0.00000 -0.02748 -0.02748 0.21076 D52 -1.84821 0.00000 0.00000 -0.02695 -0.02695 -1.87516 D53 2.36406 0.00000 0.00000 -0.02755 -0.02754 2.33652 D54 -1.35670 0.00004 0.00000 -0.02758 -0.02758 -1.38428 D55 2.84003 0.00003 0.00000 -0.02704 -0.02705 2.81298 D56 0.76912 0.00002 0.00000 -0.02764 -0.02764 0.74149 D57 -2.94693 -0.00003 0.00000 -0.02758 -0.02758 -2.97450 D58 1.24981 -0.00004 0.00000 -0.02705 -0.02705 1.22276 D59 -0.82110 -0.00004 0.00000 -0.02764 -0.02764 -0.84874 D60 -2.74484 -0.00002 0.00000 -0.05109 -0.05109 -2.79593 D61 1.46113 -0.00002 0.00000 -0.04963 -0.04963 1.41150 D62 -0.60942 -0.00001 0.00000 -0.05004 -0.05005 -0.65947 D63 1.46337 -0.00001 0.00000 -0.04978 -0.04977 1.41360 D64 -0.61385 -0.00001 0.00000 -0.04832 -0.04831 -0.66215 D65 -2.68439 -0.00001 0.00000 -0.04873 -0.04873 -2.73312 D66 -0.60324 -0.00001 0.00000 -0.05046 -0.05047 -0.65371 D67 -2.68046 -0.00001 0.00000 -0.04900 -0.04900 -2.72947 D68 1.53218 -0.00001 0.00000 -0.04941 -0.04942 1.48275 D69 0.32209 0.00000 0.00000 0.00256 0.00256 0.32465 D70 -1.76459 -0.00002 0.00000 0.00135 0.00135 -1.76324 D71 2.39194 0.00001 0.00000 0.00322 0.00322 2.39516 D72 -2.81674 -0.00002 0.00000 0.00107 0.00107 -2.81567 D73 1.37976 -0.00004 0.00000 -0.00014 -0.00014 1.37962 D74 -0.74689 -0.00002 0.00000 0.00173 0.00173 -0.74516 D75 -1.22713 0.00005 0.00000 0.00377 0.00377 -1.22336 D76 2.96937 0.00003 0.00000 0.00256 0.00256 2.97194 D77 0.84272 0.00006 0.00000 0.00443 0.00443 0.84715 D78 1.87113 -0.00001 0.00000 0.00161 0.00161 1.87274 D79 -0.21556 -0.00003 0.00000 0.00040 0.00040 -0.21515 D80 -2.34221 -0.00001 0.00000 0.00227 0.00227 -2.33994 D81 1.76731 0.00003 0.00000 -0.02092 -0.02092 1.74639 D82 -0.32141 0.00001 0.00000 -0.02023 -0.02023 -0.34164 D83 -2.39611 0.00001 0.00000 -0.02055 -0.02054 -2.41666 D84 -2.96316 -0.00001 0.00000 -0.02247 -0.02247 -2.98563 D85 1.23130 -0.00002 0.00000 -0.02178 -0.02178 1.20952 D86 -0.84341 -0.00002 0.00000 -0.02209 -0.02209 -0.86549 D87 -1.36954 -0.00003 0.00000 -0.02250 -0.02250 -1.39204 D88 2.82493 -0.00005 0.00000 -0.02181 -0.02181 2.80312 D89 0.75022 -0.00005 0.00000 -0.02212 -0.02212 0.72810 D90 0.22211 0.00004 0.00000 -0.02242 -0.02242 0.19969 D91 -1.86662 0.00002 0.00000 -0.02173 -0.02173 -1.88834 D92 2.34187 0.00002 0.00000 -0.02204 -0.02204 2.31983 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.067124 0.001800 NO RMS Displacement 0.015409 0.001200 NO Predicted change in Energy=-4.584582D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 05 03:03:02 2001, MaxMem= 6291456 cpu: 6.0 (Enter C:\G98W\l9999.exe) Test job not archived. 1|1|UNPC-UNK|Freq|RB3LYP|LANL2DZ|H17N5O1Ru1(2+)|PCUSER|05-Jul-2001|0|| #P GEOM=ALLCHECK GUESS=TCHECK TEST RB3LYP/LANL2DZ FREQ||Ru(NH3)5(H2O) 2+||2,1|H,-2.7417874193,-0.6081326223,0.6246717961|O,-2.2042608715,-0. 0411912649,0.0385010474|H,-2.7845612632,0.5128856043,-0.5185348961|Ru, 0.0378804002,0.001979619,0.0011570818|N,-0.0455971324,2.2071510027,0.0 195886053|N,2.2091347543,0.0333418002,-0.0411083074|N,-0.0473213295,-0 .0483907176,-2.204479828|N,0.0250453885,-2.2051108978,-0.0211105389|N, 0.0274711668,0.0512215549,2.2068208482|H,0.60578467,2.6264879539,0.692 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days 7 hours 41 minutes 19.0 seconds. File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 98.