CCL: Help with QChem incremental FCI

On Sat, Mar 11, 2023, 3:49 PM Cheng Fei Phung feiphung^hotmail.com <owner-chemistry(~)ccl.net> wrote:

Hi,

I had modified the charge to "2" and also used "N_FROZEN_CORE fc" as described in
https://dasher.wustl.edu/chem478/software/qchem-manual.pdf#page=188 .

However, Q-Chem still gave the same error.

See also https://talk.q-chem.com/t/help-with-incremental-fci-ifci-example/974

________________________________
> From: owner-chemistry+feiphung==hotmail.com%a%ccl.net <owner-chemistry+feiphung==hotmail.com%a%ccl.net> on behalf of Cheng Fei Phung feiphung[-]hotmail.com <owner-chemistry%a%ccl.net>
Sent: Saturday, March 11, 2023 10:15 PM
To: Phung, Cheng Fei <feiphung%a%hotmail.com>
Subject: CCL: Help with QChem incremental FCI

Sent to CCL by: "Cheng Fei Phung" [feiphung : hotmail.com]
Why Q-Chem gave `The number of frozen cores can't be negative` for `iFCI` on `Fe2+` based carbon capture MOF ?

I am using https://manual.q-chem.com/6.0/sect_icmexamples.html as reference.

**Q-Chem input circuit**

$molecule
0 1
Fe 6.8450000 5.7730000 5.0000000
O 8.2280000 6.3520000 5.0000000
C 9.2930000 6.8220000 5.0000000
O 10.3230000 7.2770000 5.0000000
$end

$rem
BASIS = 6-31G*
GUI = 0
METHOD = hf
SCF_ALGORITHM = RCA_DIIS
SYMMETRY = off
SYM_IGNORE = true
$end

::::::

$molecule
read
$end

$rem
BASIS = 6-31G*
CCVB_METHOD = 4
CORRELATION = CCVB
EXCHANGE = HF
GVB_ORB_CONV = 6
GVB_RESTART = 0
METHOD = HF
SCF_GUESS = read
SYMMETRY = off
SYM_IGNORE = true
UNRESTRICTED = 0
$end

::::::

$molecule
read
$end

$rem
AUX_BASIS = RIMP2-VDZ
BASIS = 6-31G*
CORRELATION = IFCI
EXCHANGE = HF
HBCI_EPS1 = 1000
IFCI_READ = 0
IFCI_REF_ITER = 0
IFCI_TRIPLETS = 1
IFCI_TUPLES = 2
IFCI_ZETA = 55
METHOD = HF
$end

**Q-Chem output log**

Running Job 1 of 3 Fe2_CO2.inp
qchem Fe2_CO2.inp_19026.0 /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026/ 0
/home/phung/Downloads/Quantum/chemistry/qchem/exe/qcprog.exe_s Fe2_CO2.inp_19026.0 /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry

Q-Chem 6.0, Q-Chem, Inc., Pleasanton, CA (2022)

E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao,
N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons,
A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson,
I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu,
S. C. McKenzie, A. F. Morrison, K. Nanda, F. Plasser, D. R. Rehn,
M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht,
A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton,
K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist,
H. Burton, A. Carreras, K. Carter-Fenk, Romit Chakraborty,
Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser,
V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse,
M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi,
Qingguo Feng, T. Friedhoff, B. Ganoe, J. Gayvert, Qinghui Ge,
G. Gidofalvi, M. Goldey, J. Gomes, C. Gonzalez-Espinoza, S. Gulania,
A. Gunina, J. A. Gyamfi, M. W. D. Hanson-Heine, P. H. P. Harbach,
A. W. Hauser, M. F. Herbst, M. Hernandez Vera, M. Hodecker,
Z. C. Holden, S. Houck, Xunkun Huang, Kerwin Hui, B. C. Huynh,
K. Ikeda, M. Ivanov, Hyunjun Ji, Zuxin Jin, Hanjie Jiang, B. Kaduk,
S. Kaehler, R. Kang, K. Khistyaev, Jaehoon Kim, Yongbin Kim,
P. Klunzinger, Z. Koczor-Benda, Joong Hoon Koh, D. Kosenkov,
Saikiran Kotaru, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue,
A. Kunitsa, T. Kus, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola,
Rain Li, Shaozhi Li, Yi-Pei Li, Jiashu Liang, M. Liebenthal,
Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu,
M. Loipersberger, A. Luenser, C. Malbon, A. Manjanath, P. Manohar,
E. Mansoor, S. F. Manzer, Shan-Ping Mao, A. V. Marenich, T. Markovich,
S. Mason, F. Matz, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger,
J.-M. Mewes, S. A. Mewes, P. Morgante, Mohammad Mostafanejad,
J. W. Mullinax, K. J. Oosterbaan, G. Paran, V. Parravicini,
Alexander C. Paul, Suranjan K. Paul, F. Pavosevic, Zheng Pei, S. Prager,
E. I. Proynov, E. Ramos, B. Rana, A. E. Rask, A. Rettig, R. M. Richard,
F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider,
P. E. Schneider, N. Sergueev, S. M. Sharada, Hengyuan Shen,
W. Skomorowski, D. W. Small, C. J. Stein, Yingli Su, Yu-Chuan Su,
E. J. Sundstrom, Zhen Tao, J. Thirman, Hung-Yi Tsai, T. Tsuchimochi,
N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, J. Wenzel,
Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao,
S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, Igor Ying Zhang,
Xing Zhang, Yu Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell,
N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, Jeng-Da Chai,
Hsing-Ta Chen, S. Coriani, C. J. Cramer, A. E. DePrince, III,
R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani,
W. A. Goddard III, S. Grimme, S. Hammes-Schiffer, T. Head-Gordon,
W. J. Hehre, Chao-Ping Hsu, T.-C. Jagau, Yousung Jung, A. Klamt,
Jing Kong, D. S. Lambrecht, Xiangyuan Li, WanZhen Liang, N. J. Mayhall,
C. W. McCurdy, J. B. Neaton, T. Neudecker, C. Ochsenfeld,
J. A. Parkhill, R. Peverati, V. A. Rassolov, Haisheng Ren, Yihan Shao,
L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom,
A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, Fan Wang,
T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman,
S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov

Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran,
K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty,
G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande,
L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya,
J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr,
A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil,
C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath,
W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko,
Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan,
L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill,
D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson,
T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee,
J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III,
M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill,
A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte,
V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson,
C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao

Please cite Q-Chem as follows:
"Software for the frontiers of quantum chemistry:
An overview of developments in the Q-Chem 5 package"
J. Chem. Phys. 155, 084801 (2021)
https://doi.org/10.1063/5.0055522 (open access)

Q-Chem 6.0.2 for Intel X86 EM64T Linux

Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour).
http://arma.sourceforge.net/

Q-Chem begins on Sat Mar 11 22:08:11 2023

Host:
0

Scratch files written to /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026//
Dec722 |scratch|qcdevops|jenkins|workspace|build_RNUM JKVT
Processing $rem in /home/phung/Downloads/Quantum/chemistry/qchem/config/preferences:
Processing $rem in /home/phung/.qchemrc:

Checking the input file for inconsistencies... ...done.

--------------------------------------------------------------
User input:
--------------------------------------------------------------
$molecule
0 1
Fe 6.8450000 5.7730000 5.0000000
O 8.2280000 6.3520000 5.0000000
C 9.2930000 6.8220000 5.0000000
O 10.3230000 7.2770000 5.0000000
$end

$rem
BASIS = 6-31G*
GUI = 0
METHOD = hf
SCF_ALGORITHM = RCA_DIIS
SYMMETRY = off
SYM_IGNORE = true
$end

--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 Fe 6.8450000000 5.7730000000 5.0000000000
2 O 8.2280000000 6.3520000000 5.0000000000
3 C 9.2930000000 6.8220000000 5.0000000000
4 O 10.3230000000 7.2770000000 5.0000000000
----------------------------------------------------------------
Nuclear Repulsion Energy = 192.62282393 hartrees
There are 24 alpha and 24 beta electrons
Requested basis set is 6-31G(d)
There are 20 shells and 81 basis functions

Total QAlloc Memory Limit 8000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB

Distance Matrix (Angstroms)
Fe( 1) O ( 2) C ( 3)
O ( 2) 1.499310
C ( 3) 2.663288 1.164098
O ( 4) 3.789261 2.290120 1.126022

A cutoff of 1.0D-09 yielded 191 shell pairs
There are 3294 function pairs ( 3552 Cartesian)
Smallest overlap matrix eigenvalue = 1.75E-03

Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-02

Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000118 hartrees
Guess from superposition of atomic densities
Warning: Energy on first SCF cycle will be non-variational
SAD guess density has 48.003892 electrons
A restricted Hartree-Fock SCF calculation will be
performed using Relaxed Constraint Minimization + Pulay DIIS
SCF converges when DIIS error is below 1.0E-05
---------------------------------------
Cycle Energy DIIS Error
---------------------------------------
1 -1449.5749591056 2.78E-01
2 -1449.3713697120 1.41E-02
3 -1449.4529970502 7.33E-03
4 -1449.5190522132 6.62E-03
5 -1449.5328377932 1.99E-03
6 -1449.5500233617 1.29E-03
7 -1449.5530641229 1.38E-03
8 -1449.5549313665 1.02E-03
9 -1449.5562125833 1.02E-03
10 -1449.5572115152 8.17E-04 Done RCA. Switching to DIIS
11 -1449.5580420041 7.72E-04
12 -1449.5637817188 3.58E-04
13 -1449.5646786660 2.97E-04
14 -1449.5676875620 2.82E-04
15 -1449.5686513518 1.70E-04
16 -1449.5696656571 1.05E-04
17 -1449.5697412112 5.86E-05
18 -1449.5697510767 4.88E-05
19 -1449.5697521915 3.43E-05
20 -1449.5697532831 1.50E-05
21 -1449.5697534963 7.62E-06 Convergence criterion met
---------------------------------------
SCF time: CPU 2.69 s wall 2.70 s
SCF energy in the final basis set = -1449.56975350
Total energy in the final basis set = -1449.56975350

--------------------------------------------------------------

Orbital Energies (a.u.)
--------------------------------------------------------------

Alpha MOs
-- Occupied --
******** -31.8899 -27.3716 -27.3716 -27.3670 -20.7412 -20.7302 -11.5432
-4.1189 -2.7182 -2.6901 -2.6901 -1.6251 -1.5727 -0.9597 -0.8258
-0.8155 -0.8155 -0.6601 -0.6601 -0.5189 -0.4709 -0.4708 -0.2090
-- Virtual --
0.0632 0.0633 0.0647 0.1549 0.1549 0.1691 0.2661 0.2776
0.3671 0.4887 0.5029 0.5031 0.6284 0.6284 0.7651 0.8759
0.9346 1.1229 1.1229 1.1962 1.3335 1.3336 1.3537 1.5480
1.5522 1.5639 1.5646 1.6110 1.6500 1.7620 1.8336 1.9496
1.9998 2.0535 2.0627 2.0628 2.2488 2.2527 2.2815 2.2816
2.3696 2.5570 2.5570 2.6253 2.6389 2.8636 2.8640 2.9186
3.2209 3.3958 3.6670 3.6688 3.7255 4.2459 4.8480 5.2516
21.1703
--------------------------------------------------------------

Ground-State Mulliken Net Atomic Charges

Atom Charge (a.u.)
----------------------------------------
1 Fe -0.222654
2 O -0.403284
3 C 0.984343
4 O -0.358406
----------------------------------------
Sum of atomic charges = 0.000000

-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
0.0000
Dipole Moment (Debye)
X 3.3989 Y 1.4188 Z 0.0000
Tot 3.6832
Quadrupole Moments (Debye-Ang)
XX 15.5988 XY 31.0045 YY -17.8980
XZ 16.9945 YZ 7.0942 ZZ -34.9689
Octopole Moments (Debye-Ang^2)
XXX -267.0109 XXY 160.5685 XYY -25.1527
YYY -495.5337 XXZ 77.9939 XYZ 155.0226
YYZ -89.4899 XZZ -187.5355 YZZ -180.6618
ZZZ -524.5329
Hexadecapole Moments (Debye-Ang^3)
XXXX -8056.3167 XXXY -1397.9158 XXYY -905.4319
XYYY -3309.1514 YYYY -6949.2929 XXXZ -1335.0546
XXYZ 802.8426 XYYZ -125.7634 YYYZ -2477.6684
XXZZ -1819.3690 XYZZ -935.9480 YYZZ -1818.3408
XZZZ -3662.7585 YZZZ -3064.6358 ZZZZ -5315.2547
-----------------------------------------------------------------
Total job time: 2.80s(wall), 2.75s(cpu)
Sat Mar 11 22:08:14 2023

*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

Running Job 2 of 3 Fe2_CO2.inp
qchem Fe2_CO2.inp_19026.1 /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026/ 0
/home/phung/Downloads/Quantum/chemistry/qchem/exe/qcprog.exe_s Fe2_CO2.inp_19026.1 /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry

Q-Chem 6.0, Q-Chem, Inc., Pleasanton, CA (2022)

E. Epifanovsky, A. T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao,
N. Mardirossian, P. Pokhilko, A. White, M. Wormit, M. P. Coons,
A. L. Dempwolff, Zhengting Gan, D. Hait, P. R. Horn, L. D. Jacobson,
I. Kaliman, J. Kussmann, A. W. Lange, Ka Un Lao, D. S. Levine, Jie Liu,
S. C. McKenzie, A. F. Morrison, K. Nanda, F. Plasser, D. R. Rehn,
M. L. Vidal, Zhi-Qiang You, Ying Zhu, B. Alam, B. Albrecht,
A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton,
K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist,
H. Burton, A. Carreras, K. Carter-Fenk, Romit Chakraborty,
Chandrima Chakravarty, Junhan Chen, A. D. Chien, K. D. Closser,
V. Cofer-Shabica, L. Cunha, S. Dasgupta, Jia Deng, M. de Wergifosse,
M. Diedenhofen, Hainam Do, S. Ehlert, Po-Tung Fang, S. Fatehi,
Qingguo Feng, T. Friedhoff, B. Ganoe, J. Gayvert, Qinghui Ge,
G. Gidofalvi, M. Goldey, J. Gomes, C. Gonzalez-Espinoza, S. Gulania,
A. Gunina, J. A. Gyamfi, M. W. D. Hanson-Heine, P. H. P. Harbach,
A. W. Hauser, M. F. Herbst, M. Hernandez Vera, M. Hodecker,
Z. C. Holden, S. Houck, Xunkun Huang, Kerwin Hui, B. C. Huynh,
K. Ikeda, M. Ivanov, Hyunjun Ji, Zuxin Jin, Hanjie Jiang, B. Kaduk,
S. Kaehler, R. Kang, K. Khistyaev, Jaehoon Kim, Yongbin Kim,
P. Klunzinger, Z. Koczor-Benda, Joong Hoon Koh, D. Kosenkov,
Saikiran Kotaru, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue,
A. Kunitsa, T. Kus, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola,
Rain Li, Shaozhi Li, Yi-Pei Li, Jiashu Liang, M. Liebenthal,
Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu,
M. Loipersberger, A. Luenser, C. Malbon, A. Manjanath, P. Manohar,
E. Mansoor, S. F. Manzer, Shan-Ping Mao, A. V. Marenich, T. Markovich,
S. Mason, F. Matz, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger,
J.-M. Mewes, S. A. Mewes, P. Morgante, Mohammad Mostafanejad,
J. W. Mullinax, K. J. Oosterbaan, G. Paran, V. Parravicini,
Alexander C. Paul, Suranjan K. Paul, F. Pavosevic, Zheng Pei, S. Prager,
E. I. Proynov, E. Ramos, B. Rana, A. E. Rask, A. Rettig, R. M. Richard,
F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider,
P. E. Schneider, N. Sergueev, S. M. Sharada, Hengyuan Shen,
W. Skomorowski, D. W. Small, C. J. Stein, Yingli Su, Yu-Chuan Su,
E. J. Sundstrom, Zhen Tao, J. Thirman, Hung-Yi Tsai, T. Tsuchimochi,
N. M. Tubman, C. Utku, S. P. Veccham, O. Vydrov, J. Wenzel,
Jonathan Wong, J. Witte, A. Yamada, Chou-Hsun Yang, Kun Yao,
S. Yeganeh, S. R. Yost, A. Zech, F. Zeller, Igor Ying Zhang,
Xing Zhang, Yu Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell,
N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, Jeng-Da Chai,
Hsing-Ta Chen, S. Coriani, C. J. Cramer, A. E. DePrince, III,
R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani,
W. A. Goddard III, S. Grimme, S. Hammes-Schiffer, T. Head-Gordon,
W. J. Hehre, Chao-Ping Hsu, T.-C. Jagau, Yousung Jung, A. Klamt,
Jing Kong, D. S. Lambrecht, Xiangyuan Li, WanZhen Liang, N. J. Mayhall,
C. W. McCurdy, J. B. Neaton, T. Neudecker, C. Ochsenfeld,
J. A. Parkhill, R. Peverati, V. A. Rassolov, Haisheng Ren, Yihan Shao,
L. V. Slipchenko, R. P. Steele, J. E. Subotnik, A. J. W. Thom,
A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, Fan Wang,
T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman,
S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov

Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, R. Baer, J. Baker, G. J. O. Beran,
K. Brandhorst, S. T. Brown, E. F. C. Byrd, Arup K. Chakraborty,
G. K. L. Chan, Chun-Min Chang, Yunqing Chen, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, R. G. Edgar, J. Fosso-Tande,
L. Fusti-Molnar, D. Ghosh, A. Ghysels, A. Golubeva-Zadorozhnaya,
J. Gonthier, M. S. Gordon, S. R. Gwaltney, G. Hawkins, J. E. Herr,
A. Heyden, S. Hirata, E. G. Hohenstein, G. Kedziora, F. J. Keil,
C. Kelley, Jihan Kim, R. A. King, R. Z. Khaliullin, P. P. Korambath,
W. Kurlancheek, A. Laurent, A. M. Lee, M. S. Lee, S. V. Levchenko,
Ching Yeh Lin, D. Liotard, E. Livshits, R. C. Lochan, I. Lotan,
L. A. Martinez-Martinez, P. E. Maslen, N. Nair, D. P. O'Neill,
D. Neuhauser, E. Neuscamman, C. M. Oana, R. Olivares-Amaya, R. Olson,
T. M. Perrine, B. Peters, P. A. Pieniazek, A. Prociuk, Y. M. Rhee,
J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, H. F. Schaefer III,
M. W. Schmidt, N. E. Schultz, S. Sharma, N. Shenvi, C. D. Sherrill,
A. C. Simmonett, A. Sodt, T. Stein, D. Stuck, K. S. Thanthiriwatte,
V. Vanovschi, L. Vogt, Tao Wang, A. Warshel, M. A. Watson,
C. F. Williams, Q. Wu, X. Xu, Jun Yang, W. Zhang, Yan Zhao

Please cite Q-Chem as follows:
"Software for the frontiers of quantum chemistry:
An overview of developments in the Q-Chem 5 package"
J. Chem. Phys. 155, 084801 (2021)
https://doi.org/10.1063/5.0055522 (open access)

Q-Chem 6.0.2 for Intel X86 EM64T Linux

Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour).
http://arma.sourceforge.net/

Q-Chem begins on Sat Mar 11 22:08:14 2023

Host:
0

Scratch files written to /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026//
Dec722 |scratch|qcdevops|jenkins|workspace|build_RNUM JKVT
Processing $rem in /home/phung/Downloads/Quantum/chemistry/qchem/config/preferences:
Processing $rem in /home/phung/.qchemrc:

Checking the input file for inconsistencies... ...done.

--------------------------------------------------------------
User input:
--------------------------------------------------------------

$molecule
read
$end

$rem
BASIS = 6-31G*
CCVB_METHOD = 4
CORRELATION = CCVB
EXCHANGE = HF
GVB_ORB_CONV = 6
GVB_RESTART = 0
METHOD = HF
SCF_GUESS = read
SYMMETRY = off
SYM_IGNORE = true
UNRESTRICTED = 0
$end

--------------------------------------------------------------
----------------------------------------------------------------
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
----------------------------------------------------------------
1 Fe 6.8450000000 5.7730000000 5.0000000000
2 O 8.2280000000 6.3520000000 5.0000000000
3 C 9.2930000000 6.8220000000 5.0000000000
4 O 10.3230000000 7.2770000000 5.0000000000
----------------------------------------------------------------
Nuclear Repulsion Energy = 192.62282393 hartrees
There are 24 alpha and 24 beta electrons
Requested basis set is 6-31G(d)
There are 20 shells and 81 basis functions

Total QAlloc Memory Limit 8000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB

Distance Matrix (Angstroms)
Fe( 1) O ( 2) C ( 3)
O ( 2) 1.499310
C ( 3) 2.663288 1.164098
O ( 4) 3.789261 2.290120 1.126022

A cutoff of 1.0D-12 yielded 196 shell pairs
There are 3372 function pairs ( 3642 Cartesian)
Smallest overlap matrix eigenvalue = 1.75E-03

Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-02

Standard Electronic Orientation quadrupole field applied
Nucleus-field energy = 0.0000000118 hartrees
Guess MOs from SCF MO coefficient file

-----------------------------------------------------------------------
General SCF calculation program by
Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White,
David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small,
Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky,
Bang C. Huynh
-----------------------------------------------------------------------
Hartree-Fock
A restricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-08
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -1449.5697535852 2.63e-06
2 -1449.5697535929 1.54e-06
3 -1449.5697535955 7.15e-07
4 -1449.5697535974 3.33e-07
5 -1449.5697535982 1.74e-07
6 -1449.5697535983 8.55e-08
7 -1449.5697535984 5.48e-08
8 -1449.5697535984 4.41e-08
9 -1449.5697535984 2.61e-08
10 -1449.5697535984 1.09e-08
11 -1449.5697535984 8.57e-09 Convergence criterion met
---------------------------------------
SCF time: CPU 2.44s wall 3.00s
SCF energy in the final basis set = -1449.5697535984
Total energy in the final basis set = -1449.5697535984

Q-Chem fatal error occurred in module gvbman/ccvb/ccvb.C, line 34:

The number of frozen cores can't be negative

Please submit a crash report at q-chem.com/reporter

-= This is automatically added to each message by the mailing script =-http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_SEYPR06MB55146F33D8753CF1A5CC86E5C1BB9SEYPR06MB5514apcp_
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<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
Hi,</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
 
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof ContentPasted1">
I had modified the charge to "2" and also used "N_FROZEN_CORE fc" as described in
 
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof ContentPasted1 ContentPasted2">
<a href="" href="https://dasher.wustl.edu/chem478/software/qchem-manual.pdf#page=188" rel="noreferrer noreferrer" target="_blank">https://dasher.wustl.edu/chem478/software/qchem-manual.pdf#page=188" id="LPlnk509898">https://dasher.wustl.edu/chem478/software/qchem-manual.pdf#page=188</a> .</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof ContentPasted1 ContentPasted2">
 
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof ContentPasted1 ContentPasted2">
However, Q-Chem still gave the same error. 
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof">
 
</div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);" class="elementToProof ContentPasted0">
See also <a href="" href="https://talk.q-chem.com/t/help-with-incremental-fci-ifci-example/974" rel="noreferrer noreferrer" target="_blank">https://talk.q-chem.com/t/help-with-incremental-fci-ifci-example/974" id="LPNoLPOWALinkPreview">
https://talk.q-chem.com/t/help-with-incremental-fci-ifci-example/974</a> 
</div>
<div class="_Entity _EType_OWALinkPreview _EId_OWALinkPreview _EReadonly_1"></div>
 
<div class="elementToProof"></div>
<div id="appendonsend"> 
</div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="divRplyFwdMsg" dir="ltr">From: owner-chemistry+feiphung==hotmail.com%a%ccl.net <owner-chemistry+feiphung==hotmail.com%a%ccl.net> on behalf of Cheng Fei Phung feiphung[-]hotmail.com
<owner-chemistry%a%ccl.net> 
Sent: Saturday, March 11, 2023 10:15 PM 
To: Phung, Cheng Fei <feiphung%a%hotmail.com> 
Subject: CCL: Help with QChem incremental FCI
<div> </div>
</div>
<div class="BodyFragment">
<div class="PlainText"> 
Sent to CCL by: "Cheng Fei  Phung" [feiphung : http://hotmail.com" rel="noreferrer noreferrer" target="_blank">hotmail.com] 
Why Q-Chem gave `The number of frozen cores can't be negative` for `iFCI` on `Fe2+` based carbon capture MOF ? 
 
I am using <a href="" href="https://manual.q-chem.com/6.0/sect_icmexamples.html" rel="noreferrer noreferrer" target="_blank">https://manual.q-chem.com/6.0/sect_icmexamples.html" data-auth="NotApplicable">
https://manual.q-chem.com/6.0/sect_icmexamples.html</a> as reference. 
 
 
**Q-Chem input circuit** 
 
$molecule 
0 1 
  Fe    6.8450000    5.7730000    5.0000000 
  O    8.2280000    6.3520000    5.0000000 
  C    9.2930000    6.8220000    5.0000000 
  O   10.3230000    7.2770000    5.0000000 
$end 
 
$rem 
   BASIS  =  6-31G* 
   GUI  =  0 
   METHOD  =  hf 
   SCF_ALGORITHM  =  RCA_DIIS 
   SYMMETRY  =  off 
   SYM_IGNORE  =  true 
$end 
 
 
:::::: 
 
$molecule 
read 
$end 
 
$rem 
   BASIS  =  6-31G* 
   CCVB_METHOD  =  4 
   CORRELATION  =  CCVB 
   EXCHANGE  =  HF 
   GVB_ORB_CONV  =  6 
   GVB_RESTART  =  0 
   METHOD  =  HF 
   SCF_GUESS  =  read 
   SYMMETRY  =  off 
   SYM_IGNORE  =  true 
   UNRESTRICTED  =  0 
$end 
 
 
:::::: 
 
$molecule 
read 
$end 
 
$rem 
   AUX_BASIS  =  RIMP2-VDZ 
   BASIS  =  6-31G* 
   CORRELATION  =  IFCI 
   EXCHANGE  =  HF 
   HBCI_EPS1  =  1000 
   IFCI_READ  =  0 
   IFCI_REF_ITER  =  0 
   IFCI_TRIPLETS  =  1 
   IFCI_TUPLES  =  2 
   IFCI_ZETA  =  55 
   METHOD  =  HF 
$end 
 
 
 
**Q-Chem output log** 
 
Running Job 1 of 3 Fe2_CO2.inp 
qchem Fe2_CO2.inp_19026.0 /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026/ 0 
/home/phung/Downloads/Quantum/chemistry/qchem/exe/qcprog.exe_s Fe2_CO2.inp_19026.0 /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026/ 
                  Welcome to Q-Chem 
     A Quantum Leap Into The Future Of Chemistry 
 
 
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   Please cite Q-Chem as follows: 
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   An overview of developments in the Q-Chem 5 package" 
   J. Chem. Phys. 155, 084801 (2021) 
   <a href="" href="https://doi.org/10.1063/5.0055522" rel="noreferrer noreferrer" target="_blank">https://doi.org/10.1063/5.0055522" data-auth="NotApplicable">https://doi.org/10.1063/5.0055522" rel="noreferrer noreferrer" target="_blank">https://doi.org/10.1063/5.0055522</a> (open access) 
 
 Q-Chem 6.0.2 for Intel X86 EM64T Linux 
 
 Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). 
 <a href="" href="http://arma.sourceforge.net/" rel="noreferrer noreferrer" target="_blank">http://arma.sourceforge.net/" data-auth="NotApplicable">http://arma.sourceforge.net/</a> 
 
 Q-Chem begins on Sat Mar 11 22:08:11 2023  
 
 Host: 
0 
 
     Scratch files written to /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026// 
 Dec722 |scratch|qcdevops|jenkins|workspace|build_RNUM JKVT   
 Processing $rem in /home/phung/Downloads/Quantum/chemistry/qchem/config/preferences: 
 Processing $rem in /home/phung/.qchemrc: 
 
 Checking the input file for inconsistencies...   ...done. 
 
-------------------------------------------------------------- 
User input: 
-------------------------------------------------------------- 
$molecule 
0 1 
Fe    6.8450000    5.7730000    5.0000000 
O    8.2280000    6.3520000    5.0000000 
C    9.2930000    6.8220000    5.0000000 
O   10.3230000    7.2770000    5.0000000 
$end 
 
$rem 
BASIS  =  6-31G* 
GUI  =  0 
METHOD  =  hf 
SCF_ALGORITHM  =  RCA_DIIS 
SYMMETRY  =  off 
SYM_IGNORE  =  true 
$end 
 
 
-------------------------------------------------------------- 
 ---------------------------------------------------------------- 
             Standard Nuclear Orientation (Angstroms) 
    I     Atom           X                Y                Z 
 ---------------------------------------------------------------- 
    1      Fe      6.8450000000     5.7730000000     5.0000000000 
    2      O       8.2280000000     6.3520000000     5.0000000000 
    3      C       9.2930000000     6.8220000000     5.0000000000 
    4      O      10.3230000000     7.2770000000     5.0000000000 
 ---------------------------------------------------------------- 
 Nuclear Repulsion Energy =         192.62282393 hartrees 
 There are       24 alpha and       24 beta electrons 
 Requested basis set is 6-31G(d) 
 There are 20 shells and 81 basis functions 
 
 Total QAlloc Memory Limit   8000 MB 
 Mega-Array Size       188 MB 
 MEM_STATIC part       192 MB 
 
 
                       Distance Matrix (Angstroms) 
             Fe(  1)   O (  2)   C (  3) 
   O (  2)  1.499310 
   C (  3)  2.663288  1.164098 
   O (  4)  3.789261  2.290120  1.126022 
  
 A cutoff of  1.0D-09 yielded    191 shell pairs 
 There are      3294 function pairs (      3552 Cartesian) 
 Smallest overlap matrix eigenvalue = 1.75E-03 
 
 Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-02 
 
 Standard Electronic Orientation quadrupole field applied 
 Nucleus-field energy     =     0.0000000118 hartrees 
 Guess from superposition of atomic densities 
 Warning:  Energy on first SCF cycle will be non-variational 
 SAD guess density has 48.003892 electrons 
 A restricted Hartree-Fock SCF calculation will be 
 performed using Relaxed Constraint Minimization + Pulay DIIS 
 SCF converges when DIIS error is below 1.0E-05 
 --------------------------------------- 
  Cycle       Energy         DIIS Error 
 --------------------------------------- 
    1   -1449.5749591056      2.78E-01 
    2   -1449.3713697120      1.41E-02 
    3   -1449.4529970502      7.33E-03 
    4   -1449.5190522132      6.62E-03 
    5   -1449.5328377932      1.99E-03 
    6   -1449.5500233617      1.29E-03 
    7   -1449.5530641229      1.38E-03 
    8   -1449.5549313665      1.02E-03 
    9   -1449.5562125833      1.02E-03 
   10   -1449.5572115152      8.17E-04 Done RCA. Switching to DIIS 
   11   -1449.5580420041      7.72E-04 
   12   -1449.5637817188      3.58E-04 
   13   -1449.5646786660      2.97E-04 
   14   -1449.5676875620      2.82E-04 
   15   -1449.5686513518      1.70E-04 
   16   -1449.5696656571      1.05E-04 
   17   -1449.5697412112      5.86E-05 
   18   -1449.5697510767      4.88E-05 
   19   -1449.5697521915      3.43E-05 
   20   -1449.5697532831      1.50E-05 
   21   -1449.5697534963      7.62E-06 Convergence criterion met 
 --------------------------------------- 
 SCF time:  CPU 2.69 s  wall 2.70 s 
 SCF   energy in the final basis set = -1449.56975350 
 Total energy in the final basis set = -1449.56975350 
  
 -------------------------------------------------------------- 
  
                    Orbital Energies (a.u.) 
 -------------------------------------------------------------- 
  
 Alpha MOs 
 -- Occupied -- 
******** -31.8899 -27.3716 -27.3716 -27.3670 -20.7412 -20.7302 -11.5432 
 -4.1189  -2.7182  -2.6901  -2.6901  -1.6251  -1.5727  -0.9597  -0.8258 
 -0.8155  -0.8155  -0.6601  -0.6601  -0.5189  -0.4709  -0.4708  -0.2090 
 -- Virtual -- 
  0.0632   0.0633   0.0647   0.1549   0.1549   0.1691   0.2661   0.2776 
  0.3671   0.4887   0.5029   0.5031   0.6284   0.6284   0.7651   0.8759 
  0.9346   1.1229   1.1229   1.1962   1.3335   1.3336   1.3537   1.5480 
  1.5522   1.5639   1.5646   1.6110   1.6500   1.7620   1.8336   1.9496 
  1.9998   2.0535   2.0627   2.0628   2.2488   2.2527   2.2815   2.2816 
  2.3696   2.5570   2.5570   2.6253   2.6389   2.8636   2.8640   2.9186 
  3.2209   3.3958   3.6670   3.6688   3.7255   4.2459   4.8480   5.2516 
 21.1703 
 -------------------------------------------------------------- 
  
          Ground-State Mulliken Net Atomic Charges 
 
     Atom                 Charge (a.u.) 
  ---------------------------------------- 
      1 Fe                   -0.222654 
      2 O                    -0.403284 
      3 C                     0.984343 
      4 O                    -0.358406 
  ---------------------------------------- 
  Sum of atomic charges =     0.000000 
 
 ----------------------------------------------------------------- 
                    Cartesian Multipole Moments 
 ----------------------------------------------------------------- 
    Charge (ESU x 10^10) 
                 0.0000 
    Dipole Moment (Debye) 
         X       3.3989      Y       1.4188      Z       0.0000 
       Tot       3.6832 
    Quadrupole Moments (Debye-Ang) 
        XX      15.5988     XY      31.0045     YY     -17.8980 
        XZ      16.9945     YZ       7.0942     ZZ     -34.9689 
    Octopole Moments (Debye-Ang^2) 
       XXX    -267.0109    XXY     160.5685    XYY     -25.1527 
       YYY    -495.5337    XXZ      77.9939    XYZ     155.0226 
       YYZ     -89.4899    XZZ    -187.5355    YZZ    -180.6618 
       ZZZ    -524.5329 
    Hexadecapole Moments (Debye-Ang^3) 
      XXXX   -8056.3167   XXXY   -1397.9158   XXYY    -905.4319 
      XYYY   -3309.1514   YYYY   -6949.2929   XXXZ   -1335.0546 
      XXYZ     802.8426   XYYZ    -125.7634   YYYZ   -2477.6684 
      XXZZ   -1819.3690   XYZZ    -935.9480   YYZZ   -1818.3408 
      XZZZ   -3662.7585   YZZZ   -3064.6358   ZZZZ   -5315.2547 
 ----------------------------------------------------------------- 
 Total job time:  2.80s(wall), 2.75s(cpu) 
 Sat Mar 11 22:08:14 2023 
 
        ************************************************************* 
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        *  Thank you very much for using Q-Chem.  Have a nice day.  * 
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Running Job 2 of 3 Fe2_CO2.inp 
qchem Fe2_CO2.inp_19026.1 /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026/ 0 
/home/phung/Downloads/Quantum/chemistry/qchem/exe/qcprog.exe_s Fe2_CO2.inp_19026.1 /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026/ 
                  Welcome to Q-Chem 
     A Quantum Leap Into The Future Of Chemistry 
 
 
 Q-Chem 6.0, Q-Chem, Inc., Pleasanton, CA (2022) 
 
 E. Epifanovsky,  A. T. B. Gilbert,  Xintian Feng,  Joonho Lee,  Yuezhi Mao,  
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   Please cite Q-Chem as follows: 
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   An overview of developments in the Q-Chem 5 package" 
   J. Chem. Phys. 155, 084801 (2021) 
   <a href="" href="https://doi.org/10.1063/5.0055522" rel="noreferrer noreferrer" target="_blank">https://doi.org/10.1063/5.0055522" data-auth="NotApplicable">https://doi.org/10.1063/5.0055522" rel="noreferrer noreferrer" target="_blank">https://doi.org/10.1063/5.0055522</a> (open access) 
 
 Q-Chem 6.0.2 for Intel X86 EM64T Linux 
 
 Parts of Q-Chem use Armadillo 9.900.5 (Nocturnal Misbehaviour). 
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 Q-Chem begins on Sat Mar 11 22:08:14 2023  
 
 Host: 
0 
 
     Scratch files written to /home/phung/Downloads/Quantum/chemistry/qchem_scratch/qchem19026// 
 Dec722 |scratch|qcdevops|jenkins|workspace|build_RNUM JKVT   
 Processing $rem in /home/phung/Downloads/Quantum/chemistry/qchem/config/preferences: 
 Processing $rem in /home/phung/.qchemrc: 
 
 Checking the input file for inconsistencies...   ...done. 
 
-------------------------------------------------------------- 
User input: 
-------------------------------------------------------------- 
 
$molecule 
read 
$end 
 
$rem 
BASIS  =  6-31G* 
CCVB_METHOD  =  4 
CORRELATION  =  CCVB 
EXCHANGE  =  HF 
GVB_ORB_CONV  =  6 
GVB_RESTART  =  0 
METHOD  =  HF 
SCF_GUESS  =  read 
SYMMETRY  =  off 
SYM_IGNORE  =  true 
UNRESTRICTED  =  0 
$end 
 
 
-------------------------------------------------------------- 
 ---------------------------------------------------------------- 
             Standard Nuclear Orientation (Angstroms) 
    I     Atom           X                Y                Z 
 ---------------------------------------------------------------- 
    1      Fe      6.8450000000     5.7730000000     5.0000000000 
    2      O       8.2280000000     6.3520000000     5.0000000000 
    3      C       9.2930000000     6.8220000000     5.0000000000 
    4      O      10.3230000000     7.2770000000     5.0000000000 
 ---------------------------------------------------------------- 
 Nuclear Repulsion Energy =         192.62282393 hartrees 
 There are       24 alpha and       24 beta electrons 
 Requested basis set is 6-31G(d) 
 There are 20 shells and 81 basis functions 
 
 Total QAlloc Memory Limit   8000 MB 
 Mega-Array Size       188 MB 
 MEM_STATIC part       192 MB 
 
 
                       Distance Matrix (Angstroms) 
             Fe(  1)   O (  2)   C (  3) 
   O (  2)  1.499310 
   C (  3)  2.663288  1.164098 
   O (  4)  3.789261  2.290120  1.126022 
  
 A cutoff of  1.0D-12 yielded    196 shell pairs 
 There are      3372 function pairs (      3642 Cartesian) 
 Smallest overlap matrix eigenvalue = 1.75E-03 
 
 Scale SEOQF with 1.000000e-02/1.000000e-02/1.000000e-02 
 
 Standard Electronic Orientation quadrupole field applied 
 Nucleus-field energy     =     0.0000000118 hartrees 
 Guess MOs from SCF MO coefficient file 
 
 ----------------------------------------------------------------------- 
  General SCF calculation program by 
  Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, 
  David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, 
  Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, 
  Bang C. Huynh 
 ----------------------------------------------------------------------- 
 Hartree-Fock 
 A restricted SCF calculation will be 
 performed using DIIS 
 SCF converges when DIIS error is below 1.0e-08 
 --------------------------------------- 
  Cycle       Energy         DIIS error 
 --------------------------------------- 
    1   -1449.5697535852      2.63e-06  
    2   -1449.5697535929      1.54e-06  
    3   -1449.5697535955      7.15e-07  
    4   -1449.5697535974      3.33e-07  
    5   -1449.5697535982      1.74e-07  
    6   -1449.5697535983      8.55e-08  
    7   -1449.5697535984      5.48e-08  
    8   -1449.5697535984      4.41e-08  
    9   -1449.5697535984      2.61e-08  
   10   -1449.5697535984      1.09e-08  
   11   -1449.5697535984      8.57e-09  Convergence criterion met 
 --------------------------------------- 
 SCF time:   CPU 2.44s  wall 3.00s 
 SCF   energy in the final basis set =    -1449.5697535984 
 Total energy in the final basis set =    -1449.5697535984 
 
 Q-Chem fatal error occurred in module gvbman/ccvb/ccvb.C, line 34: 
 
 The number of frozen cores can't be negative 
 
 
 Please submit a crash report at q-chem.com/reporter 
 
 
 
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