Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286396/Gau-27500.inp" -scrdir="/scratch/webmo-13362/286396/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27501. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 16-Aug-2018 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=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=2103/1,12; 99/5=1,9=1/99; --- Cl2 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl Cl 1 B1 Variables: B1 2.04273 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.042728 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.021364 2 17 0 0.000000 0.000000 -1.021364 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9269926 6.9269926 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 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 **** 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 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 74.8666554150 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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= 38 RedAO= T EigKep= 2.77D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1162339. 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) = -920.349884457 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0029 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.60300-101.60300 -9.51830 -9.51828 -7.28592 Alpha occ. eigenvalues -- -7.28592 -7.27046 -7.27046 -7.27043 -7.27043 Alpha occ. eigenvalues -- -0.93288 -0.77756 -0.47382 -0.40683 -0.40683 Alpha occ. eigenvalues -- -0.31367 -0.31367 Alpha virt. eigenvalues -- -0.14235 0.31751 0.36763 0.40543 0.40543 Alpha virt. eigenvalues -- 0.40882 0.45491 0.45491 0.50891 0.71446 Alpha virt. eigenvalues -- 0.71446 0.75408 0.81784 0.81794 0.84241 Alpha virt. eigenvalues -- 0.84251 0.93793 0.93793 1.25568 4.11853 Alpha virt. eigenvalues -- 4.21332 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60300-101.60300 -9.51830 -9.51828 -7.28592 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00139 2 2S 0.01072 0.01072 0.72292 0.72279 0.00506 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00003 -0.00455 -0.00472 0.70033 6 3S -0.01484 -0.01490 0.05236 0.05248 -0.00008 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00009 -0.00003 -0.00104 -0.00041 0.02147 10 4S 0.00126 0.00106 -0.01212 -0.00770 0.00322 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00009 0.00000 0.00284 0.00031 -0.00741 14 5XX 0.00533 0.00536 -0.01161 -0.01195 0.00019 15 5YY 0.00533 0.00536 -0.01161 -0.01195 0.00019 16 5ZZ 0.00526 0.00542 -0.01079 -0.01197 -0.00155 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.70428 0.70428 0.20129 -0.20130 0.00139 21 2S -0.01072 0.01072 -0.72292 0.72279 -0.00506 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00003 -0.00455 0.00472 0.70033 25 3S 0.01484 -0.01490 -0.05236 0.05248 0.00008 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00009 0.00003 -0.00104 0.00041 0.02147 29 4S -0.00126 0.00106 0.01212 -0.00770 -0.00322 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00009 0.00000 0.00284 -0.00031 -0.00741 33 5XX -0.00533 0.00536 0.01161 -0.01195 -0.00019 34 5YY -0.00533 0.00536 0.01161 -0.01195 -0.00019 35 5ZZ -0.00526 0.00542 0.01079 -0.01197 0.00155 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (PIG)--O (PIG)--O (PIU)--O (PIU)--O Eigenvalues -- -7.28592 -7.27046 -7.27046 -7.27043 -7.27043 1 1 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 2 2S 0.00503 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.70085 0.00000 0.00000 0.70092 4 2PY 0.00000 0.00000 0.70085 0.70092 0.00000 5 2PZ 0.70061 0.00000 0.00000 0.00000 0.00000 6 3S -0.00127 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.01991 0.00000 0.00000 0.01960 8 3PY 0.00000 0.00000 0.01991 0.01960 0.00000 9 3PZ 0.02073 0.00000 0.00000 0.00000 0.00000 10 4S -0.00053 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.00618 0.00000 0.00000 -0.00477 12 4PY 0.00000 0.00000 -0.00618 -0.00477 0.00000 13 4PZ -0.00614 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00070 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00026 0.00000 0.00000 -0.00029 19 5YZ 0.00000 0.00000 -0.00026 -0.00029 0.00000 20 2 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 21 2S 0.00503 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 -0.70085 0.00000 0.00000 0.70092 23 2PY 0.00000 0.00000 -0.70085 0.70092 0.00000 24 2PZ -0.70061 0.00000 0.00000 0.00000 0.00000 25 3S -0.00127 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 -0.01991 0.00000 0.00000 0.01960 27 3PY 0.00000 0.00000 -0.01991 0.01960 0.00000 28 3PZ -0.02073 0.00000 0.00000 0.00000 0.00000 29 4S -0.00053 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00618 0.00000 0.00000 -0.00477 31 4PY 0.00000 0.00000 0.00618 -0.00477 0.00000 32 4PZ 0.00614 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00070 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.00026 0.00000 0.00000 0.00029 38 5YZ 0.00000 0.00000 -0.00026 0.00029 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.93288 -0.77756 -0.47382 -0.40683 -0.40683 1 1 Cl 1S 0.05719 0.06291 0.01751 0.00000 0.00000 2 2S -0.25637 -0.28257 -0.08063 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.19795 4 2PY 0.00000 0.00000 0.00000 -0.19795 0.00000 5 2PZ 0.05171 -0.02654 -0.20297 0.00000 0.00000 6 3S 0.51045 0.58781 0.17678 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.50552 8 3PY 0.00000 0.00000 0.00000 0.50552 0.00000 9 3PZ -0.12622 0.06036 0.51935 0.00000 0.00000 10 4S 0.17719 0.25701 0.13170 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.24651 12 4PY 0.00000 0.00000 0.00000 0.24651 0.00000 13 4PZ -0.01696 0.00726 0.18290 0.00000 0.00000 14 5XX -0.01775 -0.00599 0.01225 0.00000 0.00000 15 5YY -0.01775 -0.00599 0.01225 0.00000 0.00000 16 5ZZ 0.03731 -0.01055 -0.05572 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.03281 19 5YZ 0.00000 0.00000 0.00000 -0.03281 0.00000 20 2 Cl 1S 0.05719 -0.06291 0.01751 0.00000 0.00000 21 2S -0.25637 0.28257 -0.08063 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.19795 23 2PY 0.00000 0.00000 0.00000 -0.19795 0.00000 24 2PZ -0.05171 -0.02654 0.20297 0.00000 0.00000 25 3S 0.51045 -0.58781 0.17678 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.50552 27 3PY 0.00000 0.00000 0.00000 0.50552 0.00000 28 3PZ 0.12622 0.06036 -0.51935 0.00000 0.00000 29 4S 0.17719 -0.25701 0.13170 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 0.24651 31 4PY 0.00000 0.00000 0.00000 0.24651 0.00000 32 4PZ 0.01696 0.00726 -0.18290 0.00000 0.00000 33 5XX -0.01775 0.00599 0.01225 0.00000 0.00000 34 5YY -0.01775 0.00599 0.01225 0.00000 0.00000 35 5ZZ 0.03731 0.01055 -0.05572 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.03281 38 5YZ 0.00000 0.00000 0.00000 0.03281 0.00000 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.31367 -0.31367 -0.14235 0.31751 0.36763 1 1 Cl 1S 0.00000 0.00000 -0.01850 -0.05117 -0.02786 2 2S 0.00000 0.00000 0.08401 0.07791 0.05015 3 2PX 0.00000 -0.21429 0.00000 0.00000 0.00000 4 2PY -0.21429 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.21629 0.03482 0.18603 6 3S 0.00000 0.00000 -0.19598 -0.98603 -0.52567 7 3PX 0.00000 0.55872 0.00000 0.00000 0.00000 8 3PY 0.55872 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.57536 -0.11339 -0.69574 10 4S 0.00000 0.00000 -0.31050 1.12785 0.29563 11 4PX 0.00000 0.30854 0.00000 0.00000 0.00000 12 4PY 0.30854 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.56077 0.17114 0.96216 14 5XX 0.00000 0.00000 -0.01890 -0.03350 -0.02006 15 5YY 0.00000 0.00000 -0.01890 -0.03350 -0.02006 16 5ZZ 0.00000 0.00000 0.05364 -0.15875 -0.05490 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.01222 0.00000 0.00000 0.00000 19 5YZ 0.01222 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.01850 -0.05117 0.02786 21 2S 0.00000 0.00000 -0.08401 0.07791 -0.05015 22 2PX 0.00000 0.21429 0.00000 0.00000 0.00000 23 2PY 0.21429 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.21629 -0.03482 0.18603 25 3S 0.00000 0.00000 0.19598 -0.98603 0.52567 26 3PX 0.00000 -0.55872 0.00000 0.00000 0.00000 27 3PY -0.55872 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.57536 0.11339 -0.69574 29 4S 0.00000 0.00000 0.31050 1.12785 -0.29563 30 4PX 0.00000 -0.30854 0.00000 0.00000 0.00000 31 4PY -0.30854 0.00000 0.00000 0.00000 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12 4PY 0.00000 0.31204 13 4PZ 0.00000 0.00000 0.06779 14 5XX 0.00000 0.00000 0.00000 0.00167 15 5YY 0.00000 0.00000 0.00000 0.00056 0.00167 16 5ZZ 0.00000 0.00000 0.00000 -0.00064 -0.00064 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 21 2S 0.00000 0.00000 0.00190 0.00000 0.00000 22 2PX 0.00034 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00034 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.00211 0.00000 0.00000 25 3S 0.00000 0.00000 -0.01432 -0.00009 -0.00009 26 3PX -0.01169 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.01169 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.05323 -0.00055 -0.00055 29 4S 0.00000 0.00000 -0.01942 -0.00001 -0.00001 30 4PX -0.02380 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.02380 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.02618 -0.00131 -0.00131 33 5XX 0.00000 0.00000 -0.00131 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.00131 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00697 -0.00004 -0.00004 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00195 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00195 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00985 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00245 19 5YZ 0.00000 0.00000 0.00000 0.00245 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16118 21 2S -0.00003 0.00000 0.00000 0.00000 -0.16554 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 25 3S 0.00225 0.00000 0.00000 0.00000 0.00061 26 3PX 0.00000 0.00000 0.00143 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00143 0.00000 28 3PZ 0.00931 0.00000 0.00000 0.00000 0.00000 29 4S 0.00067 0.00000 0.00000 0.00000 0.00233 30 4PX 0.00000 0.00000 0.00195 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00195 0.00000 32 4PZ 0.00697 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00004 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00004 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00116 0.00000 0.00000 0.00000 0.00006 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00007 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00007 0.00000 21 22 23 24 25 21 2S 2.39480 22 2PX 0.00000 2.13518 23 2PY 0.00000 0.00000 2.13518 24 2PZ 0.00000 0.00000 0.00000 2.05188 25 3S -0.15834 0.00000 0.00000 0.00000 1.28654 26 3PX 0.00000 -0.12504 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12504 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05466 0.00000 29 4S -0.07309 0.00000 0.00000 0.00000 0.43561 30 4PX 0.00000 -0.01750 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01750 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00681 0.00000 33 5XX -0.00357 0.00000 0.00000 0.00000 -0.01715 34 5YY -0.00357 0.00000 0.00000 0.00000 -0.01715 35 5ZZ -0.00565 0.00000 0.00000 0.00000 0.00238 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13700 27 3PY 0.00000 1.13700 28 3PZ 0.00000 0.00000 0.58039 29 4S 0.00000 0.00000 0.00000 0.23003 30 4PX 0.37058 0.00000 0.00000 0.00000 0.31204 31 4PY 0.00000 0.37058 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12147 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00344 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00344 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00391 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31204 32 4PZ 0.00000 0.06779 33 5XX 0.00000 0.00000 0.00167 34 5YY 0.00000 0.00000 0.00056 0.00167 35 5ZZ 0.00000 0.00000 -0.00064 -0.00064 0.00985 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00245 38 5YZ 0.00000 0.00000 0.00245 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98822 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50377 7 3PX 1.36917 8 3PY 1.36917 9 3PZ 0.78611 10 4S 0.53132 11 4PX 0.63193 12 4PY 0.63193 13 4PZ 0.23221 14 5XX -0.02451 15 5YY -0.02451 16 5ZZ 0.02166 17 5XY 0.00000 18 5XZ 0.00590 19 5YZ 0.00590 20 2 Cl 1S 1.99866 21 2S 1.98822 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50377 26 3PX 1.36917 27 3PY 1.36917 28 3PZ 0.78611 29 4S 0.53132 30 4PX 0.63193 31 4PY 0.63193 32 4PZ 0.23221 33 5XX -0.02451 34 5YY -0.02451 35 5ZZ 0.02166 36 5XY 0.00000 37 5XZ 0.00590 38 5YZ 0.00590 Condensed to atoms (all electrons): 1 2 1 Cl 16.962343 0.037657 2 Cl 0.037657 16.962343 Mulliken charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 Electronic spatial extent (au): = 181.0016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3585 YY= -25.3585 ZZ= -22.3751 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9945 YY= -0.9945 ZZ= 1.9889 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.7048 YYYY= -27.7048 ZZZZ= -156.1253 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2349 XXZZ= -35.5039 YYZZ= -35.5039 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.486665541497D+01 E-N=-2.336728680631D+03 KE= 9.176445563820D+02 Symmetry AG KE= 3.690105543613D+02 Symmetry B1G KE= 2.563800702107D-35 Symmetry B2G KE= 4.631616269359D+01 Symmetry B3G KE= 4.631616269359D+01 Symmetry AU KE= 7.026015249574D-35 Symmetry B1U KE= 3.649881899026D+02 Symmetry B2U KE= 4.550674336548D+01 Symmetry B3U KE= 4.550674336548D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602998 136.907357 2 (SGG)--O -101.602998 136.907292 3 (SGU)--O -9.518295 21.549351 4 (SGG)--O -9.518282 21.549972 5 (SGU)--O -7.285923 20.532042 6 (SGG)--O -7.285922 20.544543 7 (PIG)--O -7.270458 20.556204 8 (PIG)--O -7.270458 20.556204 9 (PIU)--O -7.270434 20.559730 10 (PIU)--O -7.270434 20.559730 11 (SGG)--O -0.932876 2.935233 12 (SGU)--O -0.777560 3.505344 13 (SGG)--O -0.473815 2.568238 14 (PIU)--O -0.406829 2.193641 15 (PIU)--O -0.406829 2.193641 16 (PIG)--O -0.313669 2.601878 17 (PIG)--O -0.313669 2.601878 18 (SGU)--V -0.142352 3.042049 19 (SGG)--V 0.317515 2.232637 20 (SGU)--V 0.367626 2.674828 21 (PIU)--V 0.405432 2.777347 22 (PIU)--V 0.405432 2.777347 23 (SGG)--V 0.408816 2.081003 24 (PIG)--V 0.454914 2.583330 25 (PIG)--V 0.454914 2.583330 26 (SGU)--V 0.508907 2.274798 27 (PIU)--V 0.714457 2.497195 28 (PIU)--V 0.714457 2.497195 29 (SGG)--V 0.754075 3.132017 30 (DLTG)--V 0.817838 2.609373 31 (DLTG)--V 0.817943 2.609373 32 (DLTU)--V 0.842405 2.640745 33 (DLTU)--V 0.842511 2.640745 34 (PIG)--V 0.937925 2.783915 35 (PIG)--V 0.937925 2.783915 36 (SGU)--V 1.255679 3.068081 37 (SGG)--V 4.118532 15.015459 38 (SGU)--V 4.213323 14.943356 Total kinetic energy from orbitals= 9.176445563820D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/286396/Gau-27501.EIn" output file "/scratch/webmo-13362/286396/Gau-27501.EOu" message file "/scratch/webmo-13362/286396/Gau-27501.EMs" fchk file "/scratch/webmo-13362/286396/Gau-27501.EFC" mat. el file "/scratch/webmo-13362/286396/Gau-27501.EUF" Writing Wrt12E file "/scratch/webmo-13362/286396/Gau-27501.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 741 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /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: Cl2 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 Cl 1 s Cor( 1s) 2.00000 -101.39797 2 Cl 1 s Cor( 2s) 2.00000 -9.72300 3 Cl 1 s Val( 3s) 1.94278 -0.81399 4 Cl 1 s Ryd( 4s) 0.00247 0.48977 5 Cl 1 s Ryd( 5s) 0.00000 4.12463 6 Cl 1 px Cor( 2p) 2.00000 -7.27043 7 Cl 1 px Val( 3p) 1.99675 -0.35861 8 Cl 1 px Ryd( 4p) 0.00083 0.43896 9 Cl 1 py Cor( 2p) 2.00000 -7.27043 10 Cl 1 py Val( 3p) 1.99675 -0.35861 11 Cl 1 py Ryd( 4p) 0.00083 0.43896 12 Cl 1 pz Cor( 2p) 1.99999 -7.28599 13 Cl 1 pz Val( 3p) 1.04348 -0.33447 14 Cl 1 pz Ryd( 4p) 0.00345 0.44831 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83023 16 Cl 1 dxz Ryd( 3d) 0.00242 0.81575 17 Cl 1 dyz Ryd( 3d) 0.00242 0.81575 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83012 19 Cl 1 dz2 Ryd( 3d) 0.00781 0.89442 20 Cl 2 s Cor( 1s) 2.00000 -101.39797 21 Cl 2 s Cor( 2s) 2.00000 -9.72300 22 Cl 2 s Val( 3s) 1.94278 -0.81399 23 Cl 2 s Ryd( 4s) 0.00247 0.48977 24 Cl 2 s Ryd( 5s) 0.00000 4.12463 25 Cl 2 px Cor( 2p) 2.00000 -7.27043 26 Cl 2 px Val( 3p) 1.99675 -0.35861 27 Cl 2 px Ryd( 4p) 0.00083 0.43896 28 Cl 2 py Cor( 2p) 2.00000 -7.27043 29 Cl 2 py Val( 3p) 1.99675 -0.35861 30 Cl 2 py Ryd( 4p) 0.00083 0.43896 31 Cl 2 pz Cor( 2p) 1.99999 -7.28599 32 Cl 2 pz Val( 3p) 1.04348 -0.33447 33 Cl 2 pz Ryd( 4p) 0.00345 0.44831 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83023 35 Cl 2 dxz Ryd( 3d) 0.00242 0.81575 36 Cl 2 dyz Ryd( 3d) 0.00242 0.81575 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83012 38 Cl 2 dz2 Ryd( 3d) 0.00781 0.89442 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- Cl 1 0.00000 9.99999 6.97977 0.02024 17.00000 Cl 2 0.00000 9.99999 6.97977 0.02024 17.00000 ==================================================================== * Total * 0.00000 19.99998 13.95954 0.04048 34.00000 Natural Population --------------------------------------------------------- Core 19.99998 ( 99.9999% of 20) Valence 13.95954 ( 99.7110% of 14) Natural Minimal Basis 33.95952 ( 99.8809% of 34) Natural Rydberg Basis 0.04048 ( 0.1191% of 34) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3s( 1.94)3p( 5.04)3d( 0.01)4p( 0.01) Cl 2 [core]3s( 1.94)3p( 5.04)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 33.99024 0.00976 10 1 0 6 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 19.99998 (100.000% of 20) Valence Lewis 13.99026 ( 99.930% of 14) ================== ============================= Total Lewis 33.99024 ( 99.971% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00976 ( 0.029% of 34) ================== ============================= Total non-Lewis 0.00976 ( 0.029% of 34) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1)Cl 1 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 1 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 1 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 1 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 1 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) 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 7. (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 8. (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 9. (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 10. (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 11. (1.99988) LP ( 1)Cl 1 s( 94.37%)p 0.06( 5.63%)d 0.00( 0.00%) 0.0000 0.0000 0.9714 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2373 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0028 12. (1.99763) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0000 13. (1.99763) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 14. (1.99988) LP ( 1)Cl 2 s( 94.37%)p 0.06( 5.63%)d 0.00( 0.00%) 0.0000 0.0000 0.9714 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2373 0.0023 0.0000 0.0000 0.0000 0.0000 0.0028 15. (1.99763) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 0.0000 16. (1.99763) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 17. (2.00000) BD ( 1)Cl 1-Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.80%)p16.09( 93.43%)d 0.13( 0.77%) 0.0000 0.0000 0.2359 -0.0490 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9648 0.0586 0.0000 0.0000 0.0000 0.0000 0.0876 ( 50.00%) 0.7071*Cl 2 s( 5.80%)p16.09( 93.43%)d 0.13( 0.77%) 0.0000 0.0000 0.2359 -0.0490 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9648 -0.0586 0.0000 0.0000 0.0000 0.0000 0.0876 ---------------- non-Lewis ---------------------------------------------------- 18. (0.00000) BD*( 1)Cl 1-Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.80%)p16.09( 93.43%)d 0.13( 0.77%) ( 50.00%) -0.7071*Cl 2 s( 5.80%)p16.09( 93.43%)d 0.13( 0.77%) 19. (0.00237) RY ( 1)Cl 1 s( 0.00%)p 1.00( 17.48%)d 4.72( 82.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.4180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9084 0.0000 0.0000 0.0000 20. (0.00237) RY ( 2)Cl 1 s( 0.00%)p 1.00( 17.48%)d 4.72( 82.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.4180 0.0000 0.0000 0.0000 0.0000 0.0000 0.9084 0.0000 0.0000 21. (0.00013) RY ( 3)Cl 1 s( 1.33%)p 0.92( 1.23%)d73.03( 97.43%) 0.0000 0.0000 0.0248 0.1110 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0929 -0.0607 0.0000 0.0000 0.0000 0.0000 -0.9871 22. (0.00000) RY ( 4)Cl 1 s( 49.90%)p 0.97( 48.48%)d 0.03( 1.61%) 23. (0.00000) RY ( 5)Cl 1 s( 0.00%)p 1.00( 82.55%)d 0.21( 17.45%) 24. (0.00000) RY ( 6)Cl 1 s( 51.77%)p 0.93( 48.08%)d 0.00( 0.15%) 25. (0.00000) RY ( 7)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY ( 8)Cl 1 s( 96.82%)p 0.03( 3.14%)d 0.00( 0.04%) 27. (0.00000) RY ( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY (10)Cl 1 s( 0.00%)p 1.00( 82.55%)d 0.21( 17.45%) 29. (0.00237) RY ( 1)Cl 2 s( 0.00%)p 1.00( 17.48%)d 4.72( 82.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.4180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9084 0.0000 0.0000 0.0000 30. (0.00237) RY ( 2)Cl 2 s( 0.00%)p 1.00( 17.48%)d 4.72( 82.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.4180 0.0000 0.0000 0.0000 0.0000 0.0000 0.9084 0.0000 0.0000 31. (0.00013) RY ( 3)Cl 2 s( 1.33%)p 0.92( 1.23%)d73.03( 97.43%) 0.0000 0.0000 0.0248 0.1110 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0929 0.0607 0.0000 0.0000 0.0000 0.0000 -0.9871 32. (0.00000) RY ( 4)Cl 2 s( 49.90%)p 0.97( 48.48%)d 0.03( 1.61%) 33. (0.00000) RY ( 5)Cl 2 s( 0.00%)p 1.00( 82.55%)d 0.21( 17.45%) 34. (0.00000) RY ( 6)Cl 2 s( 51.77%)p 0.93( 48.08%)d 0.00( 0.15%) 35. (0.00000) RY ( 7)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY ( 8)Cl 2 s( 96.82%)p 0.03( 3.14%)d 0.00( 0.04%) 37. (0.00000) RY ( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY (10)Cl 2 s( 0.00%)p 1.00( 82.55%)d 0.21( 17.45%) 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 =============================================================================== 12. LP ( 2)Cl 1 -- -- 92.2 180.0 -- -- -- -- 13. LP ( 3)Cl 1 -- -- 92.2 270.0 -- -- -- -- 15. LP ( 2)Cl 2 -- -- 87.8 180.0 -- -- -- -- 16. LP ( 3)Cl 2 -- -- 87.8 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 12. LP ( 2)Cl 1 29. RY ( 1)Cl 2 1.62 1.08 0.037 13. LP ( 3)Cl 1 30. RY ( 2)Cl 2 1.62 1.08 0.037 15. LP ( 2)Cl 2 19. RY ( 1)Cl 1 1.62 1.08 0.037 16. LP ( 3)Cl 2 20. RY ( 2)Cl 1 1.62 1.08 0.037 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (Cl2) ------ Lewis -------------------------------------- 1. CR ( 1)Cl 1 2.00000 -101.39797 2. CR ( 2)Cl 1 2.00000 -9.72300 3. CR ( 3)Cl 1 2.00000 -7.27043 4. CR ( 4)Cl 1 2.00000 -7.27043 5. CR ( 5)Cl 1 1.99999 -7.28599 6. CR ( 1)Cl 2 2.00000 -101.39797 7. CR ( 2)Cl 2 2.00000 -9.72300 8. CR ( 3)Cl 2 2.00000 -7.27043 9. CR ( 4)Cl 2 2.00000 -7.27043 10. CR ( 5)Cl 2 1.99999 -7.28599 11. LP ( 1)Cl 1 1.99988 -0.79171 12. LP ( 2)Cl 1 1.99763 -0.35897 29(v) 13. LP ( 3)Cl 1 1.99763 -0.35897 30(v) 14. LP ( 1)Cl 2 1.99988 -0.79171 15. LP ( 2)Cl 2 1.99763 -0.35897 19(v) 16. LP ( 3)Cl 2 1.99763 -0.35897 20(v) 17. BD ( 1)Cl 1-Cl 2 2.00000 -0.60105 ------ non-Lewis ---------------------------------- 18. BD*( 1)Cl 1-Cl 2 0.00000 -0.09243 19. RY ( 1)Cl 1 0.00237 0.72507 20. RY ( 2)Cl 1 0.00237 0.72507 21. RY ( 3)Cl 1 0.00013 0.83160 22. RY ( 4)Cl 1 0.00000 0.56970 23. RY ( 5)Cl 1 0.00000 0.53000 24. RY ( 6)Cl 1 0.00000 0.64893 25. RY ( 7)Cl 1 0.00000 0.83023 26. RY ( 8)Cl 1 0.00000 3.89690 27. RY ( 9)Cl 1 0.00000 0.83012 28. RY (10)Cl 1 0.00000 0.53000 29. RY ( 1)Cl 2 0.00237 0.72507 30. RY ( 2)Cl 2 0.00237 0.72507 31. RY ( 3)Cl 2 0.00013 0.83160 32. RY ( 4)Cl 2 0.00000 0.56970 33. RY ( 5)Cl 2 0.00000 0.53000 34. RY ( 6)Cl 2 0.00000 0.64893 35. RY ( 7)Cl 2 0.00000 0.83023 36. RY ( 8)Cl 2 0.00000 3.89690 37. RY ( 9)Cl 2 0.00000 0.83012 38. RY (10)Cl 2 0.00000 0.53000 ------------------------------- Total Lewis 33.99024 ( 99.9713%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00976 ( 0.0287%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 3 2 3 END BOND S 1 2 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 648510 words of 99983586 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.00976, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.00976 0.00109 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. Cl 3 1 2. Cl 1 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. Cl t 3.0000 1.0000 c --- 1.0000 i --- 0.0000 2. Cl t 1.0000 3.0000 c 1.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. Cl 1.0000 1.0000 0.0000 2. Cl 1.0000 1.0000 0.0000 $NRTSTR STR ! Wgt =100.00% LONE 1 3 2 3 END BOND S 1 2 END END $END Maximum scratch memory used by NBO was 980028 words (7.48 MB) Maximum scratch memory used by G09NBO was 15656 words (0.12 MB) Read Unf file /scratch/webmo-13362/286396/Gau-27501.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Cl2 NAtoms= 2 NBasis= 38 NBsUse= 38 ICharg= 0 Multip= 1 NE= 34 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 2 LenBuf= 4000 N= 2 0 0 0 0 Recovered energy= -920.349884457 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\Cl2\ZDANOVSKAIA\16-Aug-2018\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C l2\\0,1\Cl\Cl,1,2.042728\\Version=EM64L-G09RevD.01\State=1-SGG\HF=-920 .3498845\RMSD=3.114e-09\Dipole=0.,0.,0.\Quadrupole=-0.7393602,-0.73936 02,1.4787205,0.,0.,0.\PG=D*H [C*(Cl1.Cl1)]\\@ Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 16 16:25:43 2018.