******************************************************* * ACES2: Advanced Concepts in Electronic Structure II * ******************************************************* Quantum Theory Project University of Florida Gainesville, FL 32611 ------------------------------------------------------------------- ACES2 Control Parameters ------------------------------------------------------------------- External Internal Value Units Name Name ------------------------------------------------------------------- PRINT IPRNT 0 *** CALCLEVEL ICLLVL SCF [ 0] *** DERIV_LEV IDRLVL SECOND [ 2] *** CC_CONV ICCCNV 10D- 7 *** SCF_CONV ISCFCV 10D- 7 *** XFORM_TOL IXFTOL 10D- 11 *** CC_MAXCYC ICCCYC 0 cycles LINDEP_TOL ILINDP 5 *** RDO IRDOFM OFF [ 0] *** SCF_EXTRAPO IRPP ON [ 1] *** REFERENCE IREFNC RHF [ 0] *** CC_EXPORDER ICCEOR 0 *** TAMP_SUM IEVERY 0 *** NTOP_TAMP ITOPT2 15 *** DAMPSCF ISCFDP 20 x 0.01 SCF_MAXCYC ISCFCY 150 cycles OCCUPATION IOCCU ESTIMATED BY SCF PROPS IPROPS OFF [ 0] *** RELAX_DENS IRDENS OFF [ 0] *** SCF_EXPORDE IRPPOR 6 *** CC_EXTRAPOL ICCEXT DIIS [ 1] *** BRUECKNER IBRKNR OFF [ 0] *** XFIELD IXEFLD 0 x 10-6 YFIELD IYEFLD 0 x 10-6 ZFIELD IZEFLD 0 x 10-6 SAVE_INTS ISVINT OFF [ 0] *** DROPMO IDRPMO NONE CHARGE ICHRGE 0 *** MULTIPLICTY IMULTP 1 *** CPHF_CONVER ICPHFT 10D- 12 *** CPHF_MAXCYC ICPHFC 64 cycles INCORE INCORE OFF [ 0] *** MEMORY_SIZE IMEMSZ 6500000 words FILE_RECSIZ IFLREC 4096 words NON-HF INONHF OFF [ 0] *** ORBITALS IORBTP STANDARD [ 0] *** SCF_EXPSTAR IRPPLS 8 *** LOCK_ORBOCC ILOCOC OFF [ 0] *** FILE_STRIPE ISTRIP 0 *** HBAR IHBAR OFF [ 0] *** CACHE_RECS ICHREC 10 *** GUESS IGUESS MOREAD [ 0] *** JODA_PRINT IJPRNT 0 *** METHOD INR SINGLE_POINT [ 5] *** CONVERGENCE ICONTL 4 H/bohr EIGENVECTOR IVEC 1 *** NEGEVAL IDIE ABORT [ 0] *** CURVILINEAR ICURVY OFF [ 0] *** SCALE_ON ISTCRT 0 *** MAX_STEP IMXSTP 300 millibohr VIBRATION IVIB EXACT [ 1] *** EVAL_HESS IRECAL 0 # of cyc. INTEGRALS INTTYP VMOL [ 1] *** FD_STEPSIZE IDISFD 0 10-4 bohr POINTS IGRDFD DOUBLE [ 0] *** CONTRACTION ICNTYP GENERAL [ 1] *** SYMMETRY ISYM OFF [ 1] *** BASIS IBASIS STO-3G [ 2] *** SPHERICAL IDFGHI OFF [ 0] *** RESET_FLAGS IRESET OFF [ 0] *** PERT_ORB IPTORB STANDARD [ 0] *** GENBAS_1 IGNBS1 0 *** GENBAS_2 IGNBS2 0 *** GENBAS_3 IGNBS3 0 *** COORDINATES ICOORD INTERNAL [ 0] *** SYM_CHECK ISYMCK OVERRIDE [ 1] *** SCF_PRINT ISCFPR 0 *** ECP IECP OFF [ 0] *** RESTART_CC ICCRES OFF [ 0] *** TRANS_INV ITRAIN USE [ 0] *** HFSTABILITY ISTABL OFF [ 0] *** ROT_EVEC ROTVEC 0 *** BRUCK_CONV IBRTOL 10D- 4 *** UNITS IUNITS ANGSTROM [ 0] *** FD_USEGROUP IFDGRP FULL [ 0] *** FD_PROJECT IFDPRJ ON [ 0] *** FD_CALTYPE IFDCAL GRADONLY [ 0] *** VTRAN IVTRAN FULL/PARTIAL [ 0] *** HF2_FILE IHF2Fl USE [ 1] *** SUBGROUP ISUBGP DEFAULT [ 0] *** SUBGRPAXIS ISBXYZ X [ 0] *** EXCITE IEXCIT NONE [ 0] *** ZETA_CONV IZTACN 10D- 14 *** TREAT_PERT ITREAT SIMULTANEOUS [ 0] *** ESTATE_PROP IEXPRP OFF [ 0] *** OPT_MAXCYC IOPTCY 50 *** ABCDTYPE IABCDT STANDARD [ 0] *** AO_LADDERS IAOLAD SINGLEPASS [ 1] *** FOCK IFOCK PK [ 0] *** ESTATE_MAXC IEXMXC 20 *** ESTATE_TOL IEXTOL 10D- 5 *** DIRECT IDIRCT OFF [ 0] *** GAMMA_ABCD IGABCD DISK [ 0] *** ZETA_TYPE IZTYPE POPLE [ 0] *** ZETA_MAXCYC IZMAXC 0 *** RESRAMAN IRESRM OFF [ 0] *** PSI IPSI OFF [ 0] *** EA_CALC IEACLC NONE [ 0] *** TDHF ITDHF OFF [ 0] *** FUNCTIONAL IFNCTL BLYP [ 4] *** EOM_MAXCYC IEOMCY 50 cycles EOMPROP IEOMPR CILIKE [ 0] *** ABCDFULL IABCDF ON [ 1] *** INTGRL_TOL IINTOL 10D- 14 *** DAMP_TYP IDMPTY NONE [ 0] *** DAMP_TOL IDMPTL 10 x 0.01 LSHF_A1 ILSHA1 0 x 0.01 LSHF_B1 ILSHB1 0 x 0.01 POLYRATE IPOLYR OFF [ 0] *** IP_CALC IIPCLC NONE [ 0] *** IP_SEARCH IPTYPE VALENCE [ 0] *** EOMREF IEOM NONE [ 0] *** SOLVENT ISOLV 0 *** EE_SEARCH EETYPE LOWEST [ 0] *** EOM_PRJCT IEOMPR NO [ 0] *** NEWVRT INWVRT OFF [ 0] *** HBARABCD IABCD OFF [ 1] *** HBARABCI IABCI OFF [ 1] *** NT3EOMEE INT3EE NONE [ 0] *** NOREORI INOREO OFF [ 0] *** KS_POT IKSPOT HF [ 0] *** ------------------------------------------------------------------- 6 entries found in Z-matrix Job Title : Methanol There are 12 unique internal coordinates. Of these, 0 will be optimized. User supplied Z-matrix: -------------------------------------------------------------------------------- SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE TO (ANGST) WRT (DEG) WRT (DEG) -------------------------------------------------------------------------------- C O 1 R2 H 2 R3 1 A3 H 1 R4 2 A4 3 D4 H 1 R5 2 A5 3 D5 H 1 R6 2 A6 3 D6 *Initial values for internal coordinates* Name Value R2 1.432900 R3 0.991200 A3 103.900000 R4 1.091300 A4 107.620000 D4 180.000000 R5 1.095100 A5 112.360000 D5 61.100000 R6 1.095100 A6 112.360000 D6 298.900000 -------------------------------------------------------------------------------- @GMETRY-W, Internal coordinate # 18 not within bounds: Value was: 5.21679 and has been changed to -1.06640. @symmetry-i, Coordinates after COM shift -0.053578410451 0.000000000000 -1.382533981329 -0.053578410451 0.000000000000 1.325255150136 1.764667648459 0.000000000000 1.775225558348 -2.019086231833 0.000000000000 -2.006785004074 0.871347797136 -1.675500934632 -2.169800153367 0.871347797136 1.675500934632 -2.169800153367 Rotational constants (in cm-1): 0.78576 0.81809 4.19651 @SYMMETRY-I, Degeneracy is 0 Principal axis orientation for molecule: -1.383413993344 0.020894463717 0.000000000000 1.320451957307 -0.124813811225 0.000000000000 1.867611684412 1.666584617947 0.000000000000 -2.112526100398 -1.908174189976 0.000000000000 -2.119768523816 0.986844007208 -1.675500934632 -2.119768523816 0.986844007208 1.675500934632 ******************************************************************************** The full molecular point group is C s . The largest Abelian subgroup of the full molecular point group is C s . The computational point group is C1 . ******************************************************************************** -------------------------------------------------------------------------------- Analysis of internal coordinates specified by Z-matrix -------------------------------------------------------------------------------- *The nuclear repulsion energy is 39.97571 a.u. *WARNING* Parameters A5 and A6 appear to be equivalent. *WARNING* Parameters R5 and R6 appear to be equivalent. *There are 8 degrees of freedom within the tot. symm. molecular subspace. *Z-matrix requests optimization of 0 coordinates. *The optimization is constrained. *The following 8 parameters can have non-zero derivatives within the totally symmetric subspace: D6 [12] A4 [ 5] A5 [ 8] A3 [ 3] R5 [ 7] R4 [ 4] R3 [ 2] R2 [ 1] *The following 0 parameters are to be optimized: *The following coordinates must be varied in an unconstrained optimization. D6 [12] A4 [ 5] A5 [ 8] A3 [ 3] R5 [ 7] R4 [ 4] R3 [ 2] R2 [ 1] -------------------------------------------------------------------------------- ----------------------------------------------- Cartesian coordinates corresponding to internal coordinate input (Bohr) ---------------------------------------------------------------- Z-matrix Atomic C o o r d i n a t e s Symbol Number X Y Z ---------------------------------------------------------------- C 6 -1.38341399 0.02089446 0.00000000 O 8 1.32045196 -0.12481381 0.00000000 H 1 1.86761168 1.66658462 0.00000000 H 1 -2.11252610 -1.90817419 0.00000000 H 1 -2.11976852 0.98684401 -1.67550093 H 1 -2.11976852 0.98684401 1.67550093 ---------------------------------------------------------------- Interatomic distance matrix (Angstroms) C O H H H [ 1] [ 2] [ 3] [ 4] [ 5] C [ 1] 0.00000 O [ 2] 1.43290 0.00000 H [ 3] 1.92823 0.99120 0.00000 H [ 4] 1.09130 2.04715 2.83099 0.00000 H [ 5] 1.09510 2.10864 2.31684 1.77005 0.00000 H [ 6] 1.09510 2.10864 2.31684 1.77005 1.77327 H [ 6] H [ 6] 0.00000 One- and two-electron integrals over symmetry-adapted AOs are calculated. @READIN-I, Cartesian gaussians are used. @READIN-I, Nuclear repulsion energy : 39.9757050583 a.u. required memory for a1 array 1002609 words required memory for a2 array 9140 words @GETMEM-I, Allocation of 1011749 words of core required 0.00245 sec. @MOLECU-I, One electron integrals required 0.26334 seconds. @TWOEL-I, 4298 integrals of symmetry type I I I I @TWOEL-I, Total number of 2-e integrals 4298. @MOLECU-I, Two electron integrals required 0.41444 seconds. @CHECKOUT-I, Total execution time : 0.8604 seconds. @GETMEM-I, Allocation of 6500000 words of core required 0.01604 sec. @CHECKOUT-I, Total execution time : 0.2275 seconds. @VSCF-I, There are 14 functions in the AO basis. @VSCF-I, There are 1 irreducible representations. Irrep # of functions 1 14 @VSCF-I, Parameters for SCF calculation: SCF reference function: RHF Maximum number of iterations: 150 Full symmetry point group: C s Computational point group: C1 Initial density matrix: MOREAD SCF convergence tolerance: 10**(- 7) RPP convergence acceleration: ON Latest start for RPP: 8 RPP order: 6 @SYMSIZ-I, Symmetry integral information: There are 1 (aa|aa) symmetry combinations. There are 0 (ab|ab) symmetry combinations. There are 0 (aa|bb) symmetry combinations. The (aa|aa) integrals require 11025 words. The (ab|ab) integrals require 0 words. The (aa|bb) integrals require 0 words. The integrals require 11025 words. @SYMSIZ-I, Memory information: Full in-core PK list formation: 56745 Maximum memory available: 6500000 @SYMSIZ-I, Selecting full in-core PK list formation. @GETMEM-I, Allocation of 93312 words of core required 0.00028 sec. @VSCF-I, Initialization and symmetry analysis required 0.142 seconds. @MKPK2-I, There are 4298 unique AO integrals. AO integral reading and sorting required 0.019 seconds. @INITGES-I, Routine entered. @INITGES-I, Occupancies from core Hamiltonian: Alpha population by irrep: 9 Beta population by irrep: 9 -------------------------------------------------------------------- Iteration Total Energy Largest Density Difference -------------------------------------------------------------------- 0 39.9757050583 0.0000000000E+00 1 -107.8207965295 0.2905921769E+01 2 -110.8511984288 0.2037251578E+01 3 -113.0877514363 0.1642873633E+01 4 -113.5120237844 0.8518721891E+00 5 -113.5462803871 0.1661528053E+00 6 -113.5490898988 0.7051487510E-01 7 -113.5491917480 0.1030656696E-01 8 -113.5491929977 0.1257012658E-02 9 -113.5491930686 0.2435607420E-03 10 -113.5491930701 0.4969998830E-04 11 -113.5491930702 0.7093565792E-05 12 -113.5491930702 0.9251375737E-06 13 -113.5491930702 0.1440161288E-06 @VSCF-I, SCF has converged. E(SCF)= -113.5491930702 0.1728947829E-07 @VSCF-I, Eigenvector printing suppressed. @PUTMOS-I, Writing converged MOs to NEWMOS. @PUTMOS-I, Symmetry 1 Full 3 Partial 2 @PRJDEN-I, Analyzing reference function density. Trace of projected alpha density matrix = 1.000000000 Alpha part of wavefunction is symmetric. ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113957 eV) MO # E(hartree) E(eV) FULLSYM COMPSYM ---- -------------------- -------------------- ------- --------- 1 1 -20.2632705931 -551.3918742845 A' A (1) 2 2 -11.0858284778 -301.6608653711 A' A (1) 3 3 -1.2784773925 -34.7891542221 A' A (1) 4 4 -0.8769539541 -23.8631410566 A' A (1) 5 5 -0.6109370195 -16.6244489863 A' A (1) 6 6 -0.5713208298 -15.5464371717 A'' A (1) 7 7 -0.5171369167 -14.0720172720 A' A (1) 8 8 -0.4186319795 -11.3915604481 A' A (1) 9 9 -0.3594083850 -9.7800037828 A'' A (1) +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 10 10 0.5728034781 15.5867821012 A' A (1) 11 11 0.6507093737 17.7067102545 A' A (1) 12 12 0.6969706121 18.9655431184 A'' A (1) 13 13 0.7231200610 19.6771061171 A' A (1) 14 14 0.7346068868 19.9896786820 A' A (1) @ENDSCF-I, VSCF finished. @CHECKOUT-I, Total execution time : 0.5604 seconds. @GETMEM-I, Allocation of 6500000 words of core required 0.01596 sec. Partial RHF integral transformation Transformation of IIII integrals : 1 pass through the AO integral file was required. 4298 AO integrals were read. 3113 MO integrals were written to HF2. Summary of active molecular orbitals: ------------------------------------------------------------------------ Index Eigenvalue Symmetry Index Eigenvalue Symmetry ------------------------------------------------------------------------ 1 -20.2632706 1 8 -0.4186320 1 2 -11.0858285 1 9 -0.3594084 1 3 -1.2784774 1 10 0.5728035 1 4 -0.8769540 1 11 0.6507094 1 5 -0.6109370 1 12 0.6969706 1 6 -0.5713208 1 13 0.7231201 1 7 -0.5171369 1 14 0.7346069 1 ------------------------------------------------------------------------ @CHECKOUT-I, Total execution time : 0.5584 seconds. @GETMEM-I, Allocation of 6500000 words of core required 0.01611 sec. Processing integrals for SCF second derivatives. @GMOIAA-I, Processing MO integrals for spin case AA. @GMOIAA-I, Generation of integral list completed. TYPE NUMBER ---- -------- PPPP 0 PPPH 390 PPHH 585 PHPH 397 PHHH 1140 HHHH 601 TOTAL 3113 @FORMT2-I, Second-order MBPT correlation energies: ---------------------------------------------- E(SCF) = -113.549193070162 a.u. E2(AA) = -0.004063834523 a.u. E2(AB) = -0.081986596878 a.u. E2(TOT) = -0.090114265924 a.u. Total MBPT(2) energy = -113.639307336085 a.u. ---------------------------------------------- Largest T2 amplitudes for spin case AB: _ _ _ _ _ _ i j a b i j a b i j a b ----------------------------------------------------------------------------- [ 7 7 11 11]-0.04193 [ 6 6 12 12]-0.03960 [ 8 8 10 10]-0.02979 [ 7 7 14 14]-0.02723 [ 3 3 10 10]-0.02379 [ 5 5 11 11]-0.02104 [ 7 7 10 10]-0.01982 [ 5 5 13 13]-0.01969 [ 5 5 10 10]-0.01938 [ 8 7 10 11] 0.01908 [ 7 8 11 10] 0.01908 [ 7 5 11 14]-0.01841 [ 5 7 14 11]-0.01841 [ 4 4 14 14]-0.01819 [ 7 5 11 13] 0.01801 ----------------------------------------------------------------------------- Norm of T2AB vector ( 2025 symmetry allowed elements): 0.1782423185. ----------------------------------------------------------------------------- @CHECKOUT-I, Total execution time : 0.3434 seconds. @GETMEM-I, Allocation of 6500000 words of core required 0.02166 sec. One- and two-electron integral derivatives are calculated for RHF hessians and dipole derivatives. Cartesian gaussians are used. 6 types of atoms 0 symmetry operations Integrals less than 1.00E-14 are neglected Atomic type number 1 -------------------- Nuclear charge: 6 Number of symmetry independent atoms: 1 Highest orbital type: p 1 CGTO's of s type 1 CGTO's of p type Atomic type number 2 -------------------- Nuclear charge: 8 Number of symmetry independent atoms: 1 Highest orbital type: p 1 CGTO's of s type 1 CGTO's of p type Atomic type number 3 -------------------- Nuclear charge: 1 Number of symmetry independent atoms: 1 Highest orbital type: s 1 CGTO's of s type Atomic type number 4 -------------------- Nuclear charge: 1 Number of symmetry independent atoms: 1 Highest orbital type: s 1 CGTO's of s type Atomic type number 5 -------------------- Nuclear charge: 1 Number of symmetry independent atoms: 1 Highest orbital type: s 1 CGTO's of s type Atomic type number 6 -------------------- Nuclear charge: 1 Number of symmetry independent atoms: 1 Highest orbital type: s 1 CGTO's of s type Symmetry-adapted nuclear coordinates ------------------------------------ 0 C #1 x 1 C #1 y 2 C #1 z 3 O #2 x 4 O #2 y 5 O #2 z 6 H #3 x 7 H #3 y 8 H #3 z 9 H #4 x 10 H #4 y 11 H #4 z 12 H #5 x 13 H #5 y 14 H #5 z 15 H #6 x 16 H #6 y 17 H #6 z 18 Cartesian Coordinates --------------------- Total number of coordinates: 18 1 C #1 x -1.3834139933 2 y 0.0208944637 3 z 0.0000000000 4 O #2 x 1.3204519573 5 y -0.1248138112 6 z 0.0000000000 7 H #3 x 1.8676116844 8 y 1.6665846179 9 z 0.0000000000 10 H #4 x -2.1125261004 11 y -1.9081741900 12 z 0.0000000000 13 H #5 x -2.1197685238 14 y 0.9868440072 15 z -1.6755009346 16 H #6 x -2.1197685238 17 y 0.9868440072 18 z 1.6755009346 Translational invariance is used. @ONEDRV-I, maxlop, kdpxao,kstart 0, 4306, 211, 6456578 Evaluation of 1e integral derivatives required 0.99 seconds. Evaluation of 2e integral derivatives required 3.43 seconds. Molecular gradient ------------------ C #1 -0.0000691218 -0.0002312618 0.0000000000 O #2 -0.0002261950 0.0000148440 0.0000000000 H #3 0.0001498779 0.0000790903 0.0000000000 H #4 0.0000770372 0.0001295764 0.0000000000 H #5 0.0000342009 0.0000038756 -0.0000524036 H #6 0.0000342009 0.0000038756 0.0000524036 Molecular gradient norm 0.411E-03 Molecular hessian ----------------- C #1 x C #1 y C #1 z O #2 x O #2 y O #2 z C #1 x -0.077023 C #1 y 0.026504 0.341883 C #1 z 0.000000 0.000000 0.311240 O #2 x 0.268223 -0.037054 0.000000 -0.155369 O #2 y 0.059025 -0.045317 0.000000 -0.004215 0.240999 O #2 z 0.000000 0.000000 -0.043299 0.000000 0.000000 0.004143 H #3 x -0.007163 0.026763 0.000000 -0.038102 -0.074472 0.000000 H #3 y -0.077240 0.011937 0.000000 0.047662 -0.222514 0.000000 H #3 z 0.000000 0.000000 0.014501 0.000000 0.000000 -0.010599 H #4 x -0.065082 -0.048021 0.000000 -0.029962 0.018413 0.000000 H #4 y -0.057468 -0.174325 0.000000 -0.052694 0.021172 0.000000 H #4 z 0.000000 0.000000 -0.037441 0.000000 0.000000 0.011319 H #5 x -0.059477 0.015904 -0.029883 -0.022395 0.000624 0.023136 H #5 y 0.024589 -0.067089 0.052625 0.023150 0.002830 -0.005287 H #5 z -0.042024 0.049111 -0.122500 -0.033332 0.010981 0.019218 H #6 x -0.059477 0.015904 0.029883 -0.022395 0.000624 -0.023136 H #6 y 0.024589 -0.067089 -0.052625 0.023150 0.002830 0.005287 H #6 z 0.042024 -0.049111 -0.122500 0.033332 -0.010981 0.019218 H #3 x H #3 y H #3 z H #4 x H #4 y H #4 z H #3 x 0.046106 H #3 y 0.037420 0.194778 H #3 z 0.000000 0.000000 -0.003775 H #4 x 0.008706 0.007586 0.000000 0.059186 H #4 y 0.011219 0.002370 0.000000 0.055112 0.183284 H #4 z 0.000000 0.000000 -0.002183 0.000000 0.000000 0.018958 H #5 x -0.004773 -0.007714 -0.002198 0.013576 0.021915 -0.006549 H #5 y -0.000465 0.006714 -0.000547 -0.016545 -0.016251 -0.012474 H #5 z -0.002651 -0.010672 0.001028 0.015432 0.047954 0.004673 H #6 x -0.004773 -0.007714 0.002198 0.013576 0.021915 0.006549 H #6 y -0.000465 0.006714 0.000547 -0.016545 -0.016251 0.012474 H #6 z 0.002651 0.010672 0.001028 -0.015432 -0.047954 0.004673 H #5 x H #5 y H #5 z H #6 x H #6 y H #6 z H #5 x 0.057326 H #5 y -0.025232 0.056713 H #5 z 0.039035 -0.065846 0.130531 H #6 x 0.015743 -0.005498 0.023541 0.057326 H #6 y -0.005498 0.017083 -0.031528 -0.025232 0.056713 H #6 z -0.023541 0.031528 -0.032950 -0.039035 0.065846 0.130531 Total dipole moment ------------------- au Debye x -0.31390150 -0.79786540 y 0.50392181 1.28085334 z 0.00000000 0.00000000 Conversion factor used: 1 Debye = 2.54177000 a.u. Total quadrupole moment ----------------------- au xx -9.11870494 xy 1.03993668 xz 0.00000000 yy -8.27290610 yz 0.00000000 zz -9.20119448 Total dipole momemt derivatives ------------------------------- Ex Ey Ez C #1 x -0.62626776 0.04701235 0.00000000 C #1 y -0.01090842 -0.81216892 0.00000000 C #1 z 0.00000000 0.00000000 -0.84184244 O #2 x -0.59213570 -0.12134009 0.00000000 O #2 y -0.41083756 -0.79112512 0.00000000 O #2 z 0.00000000 0.00000000 -0.32122385 H #3 x 0.32327001 0.07910831 0.00000000 H #3 y 0.40662470 0.63634890 0.00000000 H #3 z 0.00000000 0.00000000 0.20769984 H #4 x 0.30635202 0.19448512 0.00000000 H #4 y 0.50003146 0.58129180 0.00000000 H #4 z 0.00000000 0.00000000 0.07832062 H #5 x 0.29439072 -0.09963285 0.16694038 H #5 y -0.24245509 0.19282667 -0.21425796 H #5 z 0.41314060 -0.21598570 0.43852292 H #6 x 0.29439072 -0.09963285 -0.16694038 H #6 y -0.24245509 0.19282667 0.21425796 H #6 z -0.41314060 0.21598570 0.43852292 @CHECKOUT-I, Total execution time : 4.4747 seconds. @GETMEM-I, Allocation of 6500000 words of core required 0.01613 sec. Coupled-perturbed HF (CPHF) equations are solved for RHF hessian and dipole derivatives. There are 18 perturbations within irrep 1. CPHF converged after 13 iterations. Static polarizability --------------------- Ex Ey Ez Ex 9.470249 1.884171 0.000000 Ey 1.884171 8.748152 0.000000 Ez 0.000000 0.000000 5.743014 Static hyperpolarizability -------------------------- Ex Ey Ez xx 8.012503 -3.240427 0.000000 xy -3.240427 -0.807917 0.000000 xz 0.000000 0.000000 4.172721 yy -0.807917 -3.078517 0.000000 yz 0.000000 0.000000 -3.014237 zz 4.172721 -3.014237 0.000000 @CHECKOUT-I, Total execution time : 0.2929 seconds. Normal Coordinate Analysis ---------------------------------------------------------------- Irreducible Harmonic Infrared Type Representation Frequency Intensity ---------------------------------------------------------------- (cm-1) (km/mol) ---------------------------------------------------------------- ---- 11.2785i 10.6430 ROTATION ---- 10.9241i 4.4806 ROTATION ---- 0.0149i 0.0000 TRANSLATION ---- 0.0091 0.0000 TRANSLATION ---- 0.0175 0.0000 TRANSLATION ---- 14.7070 7.7364 ROTATION A'' 399.5870 75.0716 VIBRATION A' 1208.6071 18.0349 VIBRATION A'' 1308.3420 4.9754 VIBRATION A' 1316.8826 2.2648 VIBRATION A' 1722.9973 15.0302 VIBRATION A' 1769.1253 4.0684 VIBRATION A'' 1814.4062 2.1822 VIBRATION A' 1830.4303 1.8958 VIBRATION A' 3516.4888 6.7149 VIBRATION A'' 3679.3807 10.4628 VIBRATION A' 3716.2562 1.5782 VIBRATION A' 4227.0239 24.8460 VIBRATION ---------------------------------------------------------------- Normal Coordinates [Dimensions are Mass**-1/2 Distance] A'' A' A'' 399.59 1208.61 1308.34 VIBRATION VIBRATION VIBRATION X Y Z X Y Z X Y Z C 0.0000 0.0000 0.0137 0.1411 0.2829 0.0000 0.0000 0.0000 0.4100 O 0.0000 0.0000 -0.2401 -0.2594 -0.0662 0.0000 0.0000 0.0000 -0.2129 H 0.0000 0.0000 0.8538 0.4151 -0.1710 0.0000 0.0000 0.0000 -0.0182 H 0.0000 0.0000 0.2849 0.6318 -0.1439 0.0000 0.0000 0.0000 -0.2162 H -0.0374 -0.2270 -0.1146 -0.2502 -0.1989 -0.0365 0.5822 -0.0570 -0.1661 H 0.0374 0.2270 -0.1146 -0.2502 -0.1989 0.0365 -0.5822 0.0570 -0.1661 A' A' A' 1316.88 1723.00 1769.13 VIBRATION VIBRATION VIBRATION X Y Z X Y Z X Y Z C 0.5975 -0.0972 0.0000 0.0292 -0.3138 0.0000 0.4574 0.0790 0.0000 O -0.6310 0.0484 0.0000 -0.1519 0.2723 0.0000 -0.0309 -0.0322 0.0000 H -0.2125 0.0078 0.0000 0.7765 -0.1977 0.0000 -0.1309 0.0265 0.0000 H 0.0730 0.0124 0.0000 -0.3606 0.0348 0.0000 -0.4640 0.2535 0.0000 H 0.2957 0.0611 -0.0027 0.0441 0.0804 0.0815 -0.4301 -0.2123 0.1122 H 0.2957 0.0611 0.0027 0.0441 0.0804 -0.0815 -0.4301 -0.2123 -0.1122 A'' A' A' 1814.41 1830.43 3516.49 VIBRATION VIBRATION VIBRATION X Y Z X Y Z X Y Z C 0.0000 0.0000 0.2138 0.0826 -0.1778 0.0000 0.1749 -0.0355 0.0000 O 0.0000 0.0000 0.0228 0.0134 -0.0504 0.0000 0.0019 -0.0003 0.0000 H 0.0000 0.0000 0.0034 -0.0878 0.0146 0.0000 -0.0094 -0.0034 0.0000 H 0.0000 0.0000 -0.7225 0.2388 -0.1247 0.0000 -0.1681 -0.4390 0.0000 H -0.2583 -0.3823 -0.0549 -0.2448 0.4623 0.4069 -0.2169 0.2830 -0.4964 H 0.2583 0.3823 -0.0549 -0.2448 0.4623 -0.4069 -0.2169 0.2830 0.4964 A'' A' A' 3679.38 3716.26 4227.02 VIBRATION VIBRATION VIBRATION X Y Z X Y Z X Y Z C 0.0000 0.0000 0.3143 0.0245 0.3137 0.0000 0.0149 -0.0114 0.0000 O 0.0000 0.0000 -0.0001 -0.0015 -0.0078 0.0000 -0.0877 -0.2281 0.0000 H 0.0000 0.0000 -0.0039 -0.0039 0.0212 0.0000 0.2944 0.9235 0.0000 H 0.0000 0.0000 0.0056 -0.2922 -0.7843 0.0000 0.0040 0.0139 0.0000 H -0.2335 0.3182 -0.5430 0.1088 -0.1441 0.2596 -0.0002 0.0053 -0.0067 H 0.2335 -0.3182 -0.5430 0.1088 -0.1441 -0.2596 -0.0002 0.0053 0.0067 Gradient vector in normal coordinate representation ---------------------------------------------------------- i W(I) dE/dQ(i) [dE/dQ(i)]/w(i) (relative) ---------------------------------------------------------- 7 399.59 0.0000000000 0.0000000000 8 1208.61 0.0000463852 0.0930958816 9 1308.34 0.0000000000 0.0000000000 10 1316.88 0.0001215911 0.5871009363 11 1723.00 0.0001815157 1.0000000000 12 1769.13 -0.0001066180 0.3360152592 13 1814.41 0.0000000000 0.0000000000 14 1830.43 -0.0000339370 0.0329040890 15 3516.49 -0.0000364423 0.0197496325 16 3679.38 0.0000000000 0.0000000000 17 3716.26 -0.0002179438 0.6684046025 18 4227.02 0.0001380521 0.2357804438 ---------------------------------------------------------- Normal modes in internal coordinates --------------------------------------------------------------------------- 11.279 10.924 0.015 0.009 0.017 --------------------------------------------------------------------------- R2 0.000000 0.000000 0.000000 0.000000 0.000000 R3 0.000000 0.000000 0.000000 0.000000 0.000000 A3 0.000000 0.000000 0.000000 0.000000 0.000000 R4 0.000000 0.000000 0.000000 0.000000 0.000000 A4 0.000000 0.000000 0.000000 0.000000 0.000000 D4 0.000000 0.000000 0.000000 0.000000 0.000000 R5 0.000000 0.000000 0.000000 0.000000 0.000000 A5 0.000000 0.000000 0.000000 0.000000 0.000000 D5 0.000000 0.000000 0.000000 0.000000 0.000000 R6 0.000000 0.000000 0.000000 0.000000 0.000000 A6 0.000000 0.000000 0.000000 0.000000 0.000000 D6 0.000000 0.000000 0.000000 0.000000 0.000000 --------------------------------------------------------------------------- 14.707 399.587 1208.607 1308.342 1316.883 --------------------------------------------------------------------------- R2 0.000000 0.000000 -0.188192 0.000000 -0.930314 R3 0.000000 0.000000 -0.013875 0.000000 -0.055706 A3 0.000000 0.000000 0.431940 0.000000 -0.052155 R4 0.000000 0.000000 0.004487 0.000000 -0.007093 A4 0.000000 0.000000 -0.646138 0.000000 0.169444 D4 0.000000 0.575002 0.000000 -0.275571 0.000000 R5 0.000000 0.002976 0.003768 -0.005447 0.000704 A5 0.000000 -0.007423 0.303502 -0.638594 -0.182736 D5 0.000000 0.578466 0.296690 0.232806 -0.128734 R6 0.000000 -0.002976 0.003768 0.005447 0.000704 A6 0.000000 0.007423 0.303502 0.638594 -0.182736 D6 0.000000 0.578466 -0.296690 0.232806 0.128734 --------------------------------------------------------------------------- 1722.997 1769.125 1814.406 1830.430 3516.489 --------------------------------------------------------------------------- R2 -0.091513 -0.250450 0.000000 -0.042785 -0.049771 R3 -0.027339 -0.005234 0.000000 -0.001108 -0.005924 A3 0.855851 -0.149189 0.000000 -0.069719 -0.001736 R4 0.021369 -0.008612 0.000000 -0.014316 0.469721 A4 0.409902 0.535318 0.000000 -0.181613 0.027989 D4 0.000000 0.000000 -0.761024 0.000000 0.000000 R5 0.002143 -0.000780 0.015208 0.011393 0.622590 A5 -0.069715 0.531701 0.197402 0.277331 0.020112 D5 -0.200238 0.177395 0.413790 -0.634836 -0.002958 R6 0.002143 -0.000780 -0.015208 0.011393 0.622590 A6 -0.069715 0.531701 -0.197402 0.277331 0.020112 D6 0.200238 -0.177395 0.413790 0.634836 0.002958 --------------------------------------------------------------------------- 3679.381 3716.256 4227.024 --------------------------------------------------------------------------- R2 0.000000 -0.002330 -0.022684 R3 0.000000 0.019937 0.999175 A3 0.000000 -0.037628 -0.011481 R4 0.000000 0.873739 -0.015485 A4 0.000000 -0.045989 -0.016822 D4 -0.045374 0.000000 0.000000 R5 0.704286 -0.336531 0.010709 A5 -0.044221 0.026193 0.009972 D5 0.031559 0.048829 0.005067 R6 -0.704286 -0.336531 0.010709 A6 0.044221 0.026193 0.009972 D6 0.031559 -0.048829 -0.005067 --------------------------------------------------------------------------- ---------------------------------------------------------------- Dipole Moment Function (Normal Coordinate Basis) ---------------------------------------------------------------- Mode Symmetry d(Mu(x))/dQ d(Mu(y))/dQ d(Mu(z))/dQ ---------------------------------------------------------------- Q7 A'' 0.000000 0.000000 0.277501 Q8 A' 0.134713 0.018768 0.000000 Q9 A'' 0.000000 0.000000 0.071440 Q10 A' 0.048196 0.000524 0.000000 Q11 A' 0.124088 -0.004457 0.000000 Q12 A' 0.055145 0.033651 0.000000 Q13 A'' 0.000000 0.000000 -0.047312 Q14 A' 0.026220 0.035457 0.000000 Q15 A' 0.081877 -0.013573 0.000000 Q16 A'' 0.000000 0.000000 0.103598 Q17 A' -0.015407 0.037169 0.000000 Q18 A' -0.016292 -0.158812 0.000000 ---------------------------------------------------------------- Vibrational frequencies after rotational projection of Cartesian force constants: 1 0.0016i 2 0.0012i 3 0.0009i 4 0.0003i 5 0.0006 6 0.0008 7 399.5830 8 1208.6070 9 1308.3419 10 1316.8826 11 1722.9973 12 1769.1253 13 1814.4061 14 1830.4303 15 3516.4888 16 3679.3807 17 3716.2562 18 4227.0239 Zero-point vibrational energy = 37.8973 kcal/mole.