Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/509369/Gau-26666.inp" -scrdir="/scratch/webmo-13362/509369/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26667. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Jul-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; --- HCl --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H Cl 1 B1 Variables: B1 1.28954 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.289536 --------------------------------------------------------------------- Stoichiometry ClH Framework group C*V[C*(HCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 -1.217895 2 17 0 0.000000 0.000000 0.071641 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 310.2449972 310.2449972 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 4 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 4 symmetry adapted basis functions of B2 symmetry. 21 basis functions, 56 primitive gaussians, 21 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.9761624225 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 21 RedAO= T EigKep= 1.97D-02 NBF= 12 1 4 4 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 4 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=10384992. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -460.795696309 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.55584 -9.47371 -7.23796 -7.22743 -7.22743 Alpha occ. eigenvalues -- -0.84917 -0.47625 -0.33147 -0.33147 Alpha virt. eigenvalues -- 0.01005 0.36971 0.40573 0.43660 0.43660 Alpha virt. eigenvalues -- 0.68260 0.83361 0.83361 0.86454 0.86454 Alpha virt. eigenvalues -- 1.17495 4.20330 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.55584 -9.47371 -7.23796 -7.22743 -7.22743 1 1 H 1S 0.00008 -0.00116 0.00230 0.00000 0.00000 2 2S -0.00014 0.00328 -0.00460 0.00000 0.00000 3 2 Cl 1S 0.99600 -0.28466 -0.00192 0.00000 0.00000 4 2S 0.01517 1.02216 0.00697 0.00000 0.00000 5 2PX 0.00000 0.00000 0.00000 0.00000 0.99116 6 2PY 0.00000 0.00000 0.00000 0.99116 0.00000 7 2PZ -0.00006 -0.00639 0.99060 0.00000 0.00000 8 3S -0.02102 0.07423 -0.00055 0.00000 0.00000 9 3PX 0.00000 0.00000 0.00000 0.00000 0.02803 10 3PY 0.00000 0.00000 0.00000 0.02803 0.00000 11 3PZ 0.00004 -0.00102 0.02984 0.00000 0.00000 12 4S 0.00165 -0.01382 0.00295 0.00000 0.00000 13 4PX 0.00000 0.00000 0.00000 0.00000 -0.00744 14 4PY 0.00000 0.00000 0.00000 -0.00744 0.00000 15 4PZ -0.00007 0.00191 -0.00994 0.00000 0.00000 16 5XX 0.00755 -0.01680 0.00015 0.00000 0.00000 17 5YY 0.00755 -0.01680 0.00015 0.00000 0.00000 18 5ZZ 0.00755 -0.01611 -0.00111 0.00000 0.00000 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00044 21 5YZ 0.00000 0.00000 0.00000 -0.00044 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.84917 -0.47625 -0.33147 -0.33147 0.01005 1 1 H 1S 0.15648 -0.28757 0.00000 0.00000 0.25461 2 2S 0.04061 -0.24140 0.00000 0.00000 1.50152 3 2 Cl 1S 0.08080 0.02780 0.00000 0.00000 -0.02435 4 2S -0.36344 -0.12796 0.00000 0.00000 0.10914 5 2PX 0.00000 0.00000 -0.28571 0.00000 0.00000 6 2PY 0.00000 0.00000 0.00000 -0.28571 0.00000 7 2PZ 0.04790 -0.23250 0.00000 0.00000 -0.17182 8 3S 0.72688 0.27190 0.00000 0.00000 -0.26374 9 3PX 0.00000 0.00000 0.73060 0.00000 0.00000 10 3PY 0.00000 0.00000 0.00000 0.73060 0.00000 11 3PZ -0.11625 0.58164 0.00000 0.00000 0.47266 12 4S 0.27746 0.24037 0.00000 0.00000 -0.72217 13 4PX 0.00000 0.00000 0.40684 0.00000 0.00000 14 4PY 0.00000 0.00000 0.00000 0.40684 0.00000 15 4PZ -0.01757 0.17333 0.00000 0.00000 0.86851 16 5XX -0.02045 0.01824 0.00000 0.00000 -0.04341 17 5YY -0.02045 0.01824 0.00000 0.00000 -0.04341 18 5ZZ 0.03128 -0.06675 0.00000 0.00000 0.09376 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 -0.01958 0.00000 0.00000 21 5YZ 0.00000 0.00000 0.00000 -0.01958 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.36971 0.40573 0.43660 0.43660 0.68260 1 1 H 1S -0.35706 0.28677 0.00000 0.00000 -0.86180 2 2S -0.37606 -0.06349 0.00000 0.00000 2.17855 3 2 Cl 1S -0.06166 -0.02479 0.00000 0.00000 0.03187 4 2S 0.05487 0.05622 0.00000 0.00000 -0.03286 5 2PX 0.00000 0.00000 0.00000 0.30185 0.00000 6 2PY 0.00000 0.00000 0.30185 0.00000 0.00000 7 2PZ -0.00082 0.24337 0.00000 0.00000 0.18429 8 3S -1.29123 -0.44553 0.00000 0.00000 0.69814 9 3PX 0.00000 0.00000 0.00000 -1.16099 0.00000 10 3PY 0.00000 0.00000 -1.16099 0.00000 0.00000 11 3PZ 0.06394 -0.97017 0.00000 0.00000 -0.69381 12 4S 1.97225 0.43067 0.00000 0.00000 -1.76387 13 4PX 0.00000 0.00000 0.00000 1.23570 0.00000 14 4PY 0.00000 0.00000 1.23570 0.00000 0.00000 15 4PZ -0.55672 1.21442 0.00000 0.00000 1.40075 16 5XX 0.01066 -0.10279 0.00000 0.00000 0.21837 17 5YY 0.01066 -0.10279 0.00000 0.00000 0.21837 18 5ZZ -0.35024 0.16594 0.00000 0.00000 -0.35558 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 0.01536 0.00000 21 5YZ 0.00000 0.00000 0.01536 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.83361 0.83361 0.86454 0.86454 1.17495 1 1 H 1S 0.00000 0.00000 -0.00000 0.00000 0.93919 2 2S 0.00000 0.00000 0.00000 0.00000 -0.33163 3 2 Cl 1S 0.00000 0.00000 -0.00000 0.00000 -0.00057 4 2S 0.00000 0.00000 0.00000 0.00000 0.03734 5 2PX -0.00980 0.00000 0.00000 0.00000 0.00000 6 2PY 0.00000 -0.00980 0.00000 0.00000 0.00000 7 2PZ 0.00000 0.00000 -0.00000 0.00000 -0.03500 8 3S 0.00000 0.00000 -0.00000 0.00000 0.07929 9 3PX 0.03216 0.00000 0.00000 0.00000 0.00000 10 3PY 0.00000 0.03216 0.00000 0.00000 0.00000 11 3PZ 0.00000 0.00000 -0.00000 0.00000 0.07522 12 4S 0.00000 0.00000 -0.00000 0.00000 -0.22386 13 4PX -0.01102 0.00000 0.00000 0.00000 0.00000 14 4PY 0.00000 -0.01102 0.00000 0.00000 0.00000 15 4PZ 0.00000 0.00000 0.00000 0.00000 0.26266 16 5XX 0.00000 0.00000 0.86603 0.00000 0.48906 17 5YY 0.00000 0.00000 -0.86603 0.00000 0.48906 18 5ZZ 0.00000 0.00000 -0.00000 0.00000 -0.91407 19 5XY 0.00000 0.00000 0.00000 1.00000 0.00000 20 5XZ 0.99969 0.00000 0.00000 0.00000 0.00000 21 5YZ 0.00000 0.99969 0.00000 0.00000 0.00000 21 V Eigenvalues -- 4.20330 1 1 H 1S 0.07881 2 2S -0.21612 3 2 Cl 1S 0.17154 4 2S -0.80763 5 2PX 0.00000 6 2PY 0.00000 7 2PZ -0.00588 8 3S 5.50393 9 3PX 0.00000 10 3PY 0.00000 11 3PZ 0.02681 12 4S 0.22381 13 4PX 0.00000 14 4PY 0.00000 15 4PZ -0.11334 16 5XX -2.45447 17 5YY -2.45447 18 5ZZ -2.44556 19 5XY 0.00000 20 5XZ 0.00000 21 5YZ 0.00000 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.21438 2 2S 0.15152 0.11991 3 2 Cl 1S 0.01010 -0.00899 2.16070 4 2S -0.04249 0.03891 -0.61759 2.38709 5 2PX 0.00000 0.00000 0.00000 0.00000 2.12804 6 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 2PZ 0.15329 0.10699 -0.00547 0.02542 0.00000 8 3S 0.07092 -0.07174 0.04845 -0.44683 0.00000 9 3PX 0.00000 0.00000 0.00000 0.00000 -0.36192 10 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 3PZ -0.37077 -0.29054 0.01410 -0.06602 0.00000 12 4S -0.05137 -0.09363 0.06935 -0.29135 0.00000 13 4PX 0.00000 0.00000 0.00000 0.00000 -0.24721 14 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 4PZ -0.10524 -0.08501 0.00561 -0.02783 0.00000 16 5XX -0.01685 -0.01058 0.02232 -0.02391 0.00000 17 5YY -0.01685 -0.01058 0.02232 -0.02391 0.00000 18 5ZZ 0.04821 0.03467 0.02555 -0.03837 0.00000 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 0.00000 0.01031 21 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 2PY 2.12804 7 2PZ 0.00000 2.07537 8 3S 0.00000 -0.05884 1.21647 9 3PX 0.00000 0.00000 0.00000 1.06913 10 3PY -0.36192 0.00000 0.00000 0.00000 1.06913 11 3PZ 0.00000 -0.22247 0.14711 0.00000 0.00000 12 4S 0.00000 -0.07918 0.53195 0.00000 0.00000 13 4PX 0.00000 0.00000 0.00000 0.59406 0.00000 14 4PY -0.24721 0.00000 0.00000 0.00000 0.59406 15 4PZ 0.00000 -0.10199 0.06901 0.00000 0.00000 16 5XX 0.00000 -0.00992 -0.02262 0.00000 0.00000 17 5YY 0.00000 -0.00992 -0.02262 0.00000 0.00000 18 5ZZ 0.00000 0.03203 0.00647 0.00000 0.00000 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 -0.02863 0.00000 21 5YZ 0.01031 0.00000 0.00000 0.00000 -0.02863 11 12 13 14 15 11 3PZ 0.70542 12 4S 0.21531 0.26993 13 4PX 0.00000 0.00000 0.33115 14 4PY 0.00000 0.00000 0.00000 0.33115 15 4PZ 0.20512 0.07347 0.00000 0.00000 0.06091 16 5XX 0.02601 -0.00209 0.00000 0.00000 0.00697 17 5YY 0.02601 -0.00209 0.00000 0.00000 0.00697 18 5ZZ -0.08495 -0.01427 0.00000 0.00000 -0.02428 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 -0.01592 0.00000 0.00000 21 5YZ 0.00000 0.00000 0.00000 -0.01592 0.00000 16 17 18 19 20 16 5XX 0.00218 17 5YY 0.00218 0.00218 18 5ZZ -0.00306 -0.00306 0.01150 19 5XY 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 0.00000 0.00077 21 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 21 5YZ 0.00077 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.21438 2 2S 0.09974 0.11991 3 2 Cl 1S 0.00002 -0.00013 2.16070 4 2S -0.00096 0.00436 -0.16502 2.38709 5 2PX 0.00000 0.00000 0.00000 0.00000 2.12804 6 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 7 2PZ -0.00339 -0.00345 0.00000 0.00000 0.00000 8 3S 0.01416 -0.03123 0.00054 -0.15005 0.00000 9 3PX 0.00000 0.00000 0.00000 0.00000 -0.11778 10 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 11 3PZ 0.11884 0.09401 0.00000 0.00000 0.00000 12 4S -0.01575 -0.05956 0.00236 -0.07448 0.00000 13 4PX 0.00000 0.00000 0.00000 0.00000 -0.01765 14 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 4PZ 0.04936 0.05282 0.00000 0.00000 0.00000 16 5XX -0.00111 -0.00305 0.00006 -0.00367 0.00000 17 5YY -0.00111 -0.00305 0.00006 -0.00367 0.00000 18 5ZZ 0.01577 0.01338 0.00007 -0.00588 0.00000 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 2PY 2.12804 7 2PZ 0.00000 2.07537 8 3S 0.00000 0.00000 1.21647 9 3PX 0.00000 0.00000 0.00000 1.06913 10 3PY -0.11778 0.00000 0.00000 0.00000 1.06913 11 3PZ 0.00000 -0.07240 0.00000 0.00000 0.00000 12 4S 0.00000 0.00000 0.43932 0.00000 0.00000 13 4PX 0.00000 0.00000 0.00000 0.37089 0.00000 14 4PY -0.01765 0.00000 0.00000 0.00000 0.37089 15 4PZ 0.00000 -0.00728 0.00000 0.00000 0.00000 16 5XX 0.00000 0.00000 -0.01642 0.00000 0.00000 17 5YY 0.00000 0.00000 -0.01642 0.00000 0.00000 18 5ZZ 0.00000 0.00000 0.00469 0.00000 0.00000 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 3PZ 0.70542 12 4S 0.00000 0.26993 13 4PX 0.00000 0.00000 0.33115 14 4PY 0.00000 0.00000 0.00000 0.33115 15 4PZ 0.12806 0.00000 0.00000 0.00000 0.06091 16 5XX 0.00000 -0.00127 0.00000 0.00000 0.00000 17 5YY 0.00000 -0.00127 0.00000 0.00000 0.00000 18 5ZZ 0.00000 -0.00868 0.00000 0.00000 0.00000 19 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 5XX 0.00218 17 5YY 0.00073 0.00218 18 5ZZ -0.00102 -0.00102 0.01150 19 5XY 0.00000 0.00000 0.00000 0.00000 20 5XZ 0.00000 0.00000 0.00000 0.00000 0.00077 21 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 21 5YZ 0.00077 Gross orbital populations: 1 1 1 H 1S 0.48994 2 2S 0.28374 3 2 Cl 1S 1.99865 4 2S 1.98772 5 2PX 1.99261 6 2PY 1.99261 7 2PZ 1.98884 8 3S 1.46105 9 3PX 1.32224 10 3PY 1.32224 11 3PZ 0.97394 12 4S 0.55059 13 4PX 0.68439 14 4PY 0.68439 15 4PZ 0.28387 16 5XX -0.02358 17 5YY -0.02358 18 5ZZ 0.02881 19 5XY 0.00000 20 5XZ 0.00077 21 5YZ 0.00077 Condensed to atoms (all electrons): 1 2 1 H 0.533771 0.239918 2 Cl 0.239918 16.986393 Mulliken charges: 1 1 H 0.226311 2 Cl -0.226311 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 Cl 0.000000 Electronic spatial extent (au): = 33.9569 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.4682 Tot= 1.4682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8984 YY= -13.8984 ZZ= -10.3328 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1885 YY= -1.1885 ZZ= 2.3771 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.4211 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3094 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3094 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.4825 YYYY= -15.4825 ZZZZ= -14.4679 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.1608 XXZZ= -5.5479 YYZZ= -5.5479 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.976162422484D+00 E-N=-1.109158237892D+03 KE= 4.594032540434D+02 Symmetry A1 KE= 3.679624893337D+02 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.572038235488D+01 Symmetry B2 KE= 4.572038235488D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.555838 136.907055 2 O -9.473711 21.547151 3 O -7.237955 20.537767 4 O -7.227432 20.556254 5 O -7.227432 20.556254 6 O -0.849171 2.934457 7 O -0.476255 2.054814 8 O -0.331472 2.303937 9 O -0.331472 2.303937 10 V 0.010049 1.539995 11 V 0.369710 1.879185 12 V 0.405727 2.261812 13 V 0.436604 2.711442 14 V 0.436604 2.711442 15 V 0.682601 2.610154 16 V 0.833613 2.626030 17 V 0.833613 2.626030 18 V 0.864537 2.625000 19 V 0.864537 2.625000 20 V 1.174954 3.018573 21 V 4.203301 14.992128 Total kinetic energy from orbitals= 4.594032540434D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/509369/Gau-26667.EIn" output file "/scratch/webmo-13362/509369/Gau-26667.EOu" message file "/scratch/webmo-13362/509369/Gau-26667.EMs" fchk file "/scratch/webmo-13362/509369/Gau-26667.EFC" mat. el file "/scratch/webmo-13362/509369/Gau-26667.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/509369/Gau-26667.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 7 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 7 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 7 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 21 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 21 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 21 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 21 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 2 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 2 to matrix element file. Write BOND TYPES from file 0 offset 0 length 2 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 2 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 2 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 2 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 2 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 2 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 8 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 2 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 2 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 2 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 2 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 2 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 2 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 2 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 2 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 6 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 6 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 231 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 231 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 231 length 231 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 231 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 441 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 693 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 21 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 441 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 231 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 231 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 231 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 231 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: HCl NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 H 1 s Val( 1s) 0.71512 -0.09483 2 H 1 s Ryd( 2s) 0.00005 0.57176 3 Cl 2 s Cor( 1s) 2.00000 -101.41191 4 Cl 2 s Cor( 2s) 2.00000 -9.61741 5 Cl 2 s Val( 3s) 1.89032 -0.75590 6 Cl 2 s Ryd( 4s) 0.00229 0.42426 7 Cl 2 s Ryd( 5s) 0.00000 4.19487 8 Cl 2 px Cor( 2p) 2.00000 -7.22742 9 Cl 2 px Val( 3p) 1.99857 -0.33077 10 Cl 2 px Ryd( 4p) 0.00066 0.43644 11 Cl 2 py Cor( 2p) 2.00000 -7.22742 12 Cl 2 py Val( 3p) 1.99857 -0.33077 13 Cl 2 py Ryd( 4p) 0.00066 0.43644 14 Cl 2 pz Cor( 2p) 1.99999 -7.23802 15 Cl 2 pz Val( 3p) 1.37857 -0.29875 16 Cl 2 pz Ryd( 4p) 0.00409 0.46477 17 Cl 2 dxy Ryd( 3d) 0.00000 0.86454 18 Cl 2 dxz Ryd( 3d) 0.00077 0.83307 19 Cl 2 dyz Ryd( 3d) 0.00077 0.83307 20 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.86454 21 Cl 2 dz2 Ryd( 3d) 0.00958 1.01458 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- H 1 0.28483 0.00000 0.71512 0.00005 0.71517 Cl 2 -0.28483 9.99999 7.26602 0.01882 17.28483 ==================================================================== * Total * 0.00000 9.99999 7.98114 0.01887 18.00000 Natural Population --------------------------------------------------------- Core 9.99999 ( 99.9999% of 10) Valence 7.98114 ( 99.7643% of 8) Natural Minimal Basis 17.98113 ( 99.8952% of 18) Natural Rydberg Basis 0.01887 ( 0.1048% of 18) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1s( 0.72) Cl 2 [core]3s( 1.89)3p( 5.38)3d( 0.01)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 17.99994 0.00006 5 1 0 3 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 9.99999 (100.000% of 10) Valence Lewis 7.99995 ( 99.999% of 8) ================== ============================= Total Lewis 17.99994 (100.000% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00006 ( 0.000% of 18) ================== ============================= Total non-Lewis 0.00006 ( 0.000% of 18) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) LP ( 1)Cl 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0196 0.0000 0.0000 0.0000 7. (2.00000) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0196 0.0000 0.0000 8. (1.99995) LP ( 3)Cl 2 s( 84.82%)p 0.18( 15.17%)d 0.00( 0.01%) 0.0000 0.0000 0.9209 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3893 -0.0111 0.0000 0.0000 0.0000 0.0000 -0.0090 9. (2.00000) BD ( 1) H 1-Cl 2 ( 35.76%) 0.5980* H 1 s(100.00%) 1.0000 0.0000 ( 64.24%) 0.8015*Cl 2 s( 15.27%)p 5.50( 83.99%)d 0.05( 0.73%) 0.0000 0.0000 0.3888 -0.0400 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9149 0.0546 0.0000 0.0000 0.0000 0.0000 0.0856 ---------------- non-Lewis ---------------------------------------------------- 10. (0.00000) BD*( 1) H 1-Cl 2 ( 64.24%) 0.8015* H 1 s(100.00%) ( 35.76%) -0.5980*Cl 2 s( 15.27%)p 5.50( 83.99%)d 0.05( 0.73%) 11. (0.00005) RY ( 1) H 1 s(100.00%) 12. (0.00001) RY ( 1)Cl 2 s( 25.75%)p 1.77( 45.46%)d 1.12( 28.80%) 13. (0.00000) RY ( 2)Cl 2 s( 70.52%)p 0.41( 28.69%)d 0.01( 0.78%) 14. (0.00000) RY ( 3)Cl 2 s( 57.54%)p 0.31( 17.63%)d 0.43( 24.84%) 15. (0.00000) RY ( 4)Cl 2 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 16. (0.00000) RY ( 5)Cl 2 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 17. (0.00000) RY ( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY ( 7)Cl 2 s( 0.00%)p 1.00( 10.98%)d 8.11( 89.02%) 19. (0.00000) RY ( 8)Cl 2 s( 0.00%)p 1.00( 10.98%)d 8.11( 89.02%) 20. (0.00000) RY ( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY (10)Cl 2 s( 46.10%)p 0.20( 9.06%)d 0.97( 44.84%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 6. LP ( 1)Cl 2 -- -- 93.0 180.0 -- -- -- -- 7. LP ( 2)Cl 2 -- -- 93.0 90.0 -- -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 None above threshold NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (HCl) ------ Lewis -------------------------------------- 1. CR ( 1)Cl 2 2.00000 -101.41191 2. CR ( 2)Cl 2 2.00000 -9.61741 3. CR ( 3)Cl 2 2.00000 -7.22742 4. CR ( 4)Cl 2 2.00000 -7.22742 5. CR ( 5)Cl 2 1.99999 -7.23802 6. LP ( 1)Cl 2 2.00000 -0.33148 7. LP ( 2)Cl 2 2.00000 -0.33148 8. LP ( 3)Cl 2 1.99995 -0.70668 9. BD ( 1) H 1-Cl 2 2.00000 -0.61883 ------ non-Lewis ---------------------------------- 10. BD*( 1) H 1-Cl 2 0.00000 0.19680 11. RY ( 1) H 1 0.00005 0.57176 12. RY ( 1)Cl 2 0.00001 0.52177 13. RY ( 2)Cl 2 0.00000 0.64217 14. RY ( 3)Cl 2 0.00000 2.69207 15. RY ( 4)Cl 2 0.00000 0.47633 16. RY ( 5)Cl 2 0.00000 0.47633 17. RY ( 6)Cl 2 0.00000 0.86454 18. RY ( 7)Cl 2 0.00000 0.79389 19. RY ( 8)Cl 2 0.00000 0.79389 20. RY ( 9)Cl 2 0.00000 0.86454 21. RY (10)Cl 2 0.00000 2.22169 ------------------------------- Total Lewis 17.99994 ( 99.9997%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00006 ( 0.0003%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 3 END BOND S 1 2 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Civ symmetry, 8 symmetry operator(s), 1 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.00710232 1 1 0 0 0 1.000 1.000 QPNRT(1/1): D(0)=0.00710232; D(w)=0.00710232; dbmax=1.000; dbrms=1.000 Timing(sec): search=0.00; Gram matrix=0.00; minimize=0.00; other=0.12 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. H 0 1 2. Cl 1 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 100.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. H t 0.0000 1.0000 c --- 0.7151 i --- 0.2849 2. Cl t 1.0000 3.0000 c 0.7151 --- i 0.2849 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. H 1.0000 0.7151 0.2849 2.0000 2. Cl 1.0000 0.7151 0.2849 8.0000 $NRTSTR STR ! Wgt=100.00%; rhoNL=0.00006; D(0)=0.00710 LONE 2 3 END BOND S 1 2 END END $END NBO analysis completed in 0.19 CPU seconds (0 wall seconds) Maximum scratch memory used by NBO was 50614114 words (386.16 MB) Maximum scratch memory used by G16NBO was 8864 words (0.07 MB) Opening RunExU unformatted file "/scratch/webmo-13362/509369/Gau-26667.EUF" Read unf file /scratch/webmo-13362/509369/Gau-26667.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title HCl NAtoms= 2 NBasis= 21 NBsUse= 21 ICharg= 0 Multip= 1 NE= 18 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 2 LenBuf= 4000 NRI=1 N= 2 Recovered energy= -460.795696309 dipole= 0.000000000000 0.000000000000 -0.577622508140 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-31G(d)\Cl1H1\BESSELMAN\24-Jul-2020\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\H Cl\\0,1\H\Cl,1,1.289536\\Version=ES64L-G16RevC.01\State=1-SG\HF=-460.7 956963\RMSD=6.384e-09\Dipole=0.,0.,-0.5776225\Quadrupole=-0.8836449,-0 .8836449,1.7672899,0.,0.,0.\PG=C*V [C*(H1Cl1)]\\@ The archive entry for this job was punched. BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 0 minutes 23.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 06:21:21 2020.