Entering Gaussian System, Link 0=g03 Input=d0001.gjf Output=d0001.log Initial command: l1.exe .\gxx.inp d0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 376. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 15-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ---------------- 2-Chloropyridine ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.76224 0.00004 -2.03615 C -0.77636 0.00002 -0.95238 C 0.41486 0.00004 -0.22092 N 0.49373 -0.00001 1.09662 C -0.66172 -0.00007 1.77814 C -1.9135 -0.00007 1.16699 C -1.96558 -0.00003 -0.22861 H -0.56988 -0.00009 2.86223 H -2.81804 -0.00011 1.76669 H -2.91894 -0.00005 -0.7497 Cl 1.94275 0.00005 -1.10463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.762242 0.000038 -2.036148 2 6 0 -0.776357 0.000018 -0.952379 3 6 0 0.414860 0.000044 -0.220920 4 7 0 0.493727 -0.000008 1.096618 5 6 0 -0.661724 -0.000065 1.778141 6 6 0 -1.913495 -0.000071 1.166991 7 6 0 -1.965583 -0.000034 -0.228608 8 1 0 -0.569879 -0.000092 2.862234 9 1 0 -2.818045 -0.000109 1.766690 10 1 0 -2.918939 -0.000046 -0.749701 11 17 0 1.942753 0.000054 -1.104633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.083861 0.000000 3 C 2.163475 1.397867 0.000000 4 N 3.375157 2.410706 1.319897 0.000000 5 C 3.815614 2.732925 2.270524 1.341470 0.000000 6 C 3.403746 2.405164 2.710634 2.408251 1.392995 7 C 2.171459 1.392158 2.380456 2.793641 2.393134 8 H 4.902158 3.820197 3.236596 2.061227 1.087977 9 H 4.322951 3.400268 3.795032 3.378880 2.156351 10 H 2.511232 2.152146 3.375474 3.880101 3.388954 11 Cl 2.860895 2.723370 1.765051 2.635372 3.885060 6 7 8 9 10 6 C 0.000000 7 C 1.396571 0.000000 8 H 2.163135 3.391356 0.000000 9 H 1.085288 2.169770 2.500893 0.000000 10 H 2.164400 1.086474 4.308615 2.518413 0.000000 11 Cl 4.475593 4.005311 4.695674 5.559649 4.874631 11 11 Cl 0.000000 Stoichiometry C5H4ClN Framework group C1[X(C5H4ClN)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.356297 2.144753 0.000000 2 6 0 0.197092 1.212811 -0.000008 3 6 0 -0.469752 -0.015745 -0.000031 4 7 0 0.119805 -1.196656 -0.000010 5 6 0 1.461206 -1.210183 0.000008 6 6 0 2.240589 -0.055627 0.000007 7 6 0 1.588853 1.179545 0.000004 8 1 0 1.922952 -2.195314 0.000009 9 1 0 3.323749 -0.123543 0.000013 10 1 0 2.154652 2.107067 0.000012 11 17 0 -2.234801 -0.013010 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8787494 1.6143872 1.2665694 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom H1 Shell 1 S 3 bf 1 - 1 -0.673304044154 4.052994944774 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H1 Shell 2 S 1 bf 2 - 2 -0.673304044154 4.052994944774 0.000000000000 0.1612777588D+00 0.1000000000D+01 Atom C2 Shell 3 S 6 bf 3 - 3 0.372450553236 2.291880568369 -0.000015084286 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 4 SP 3 bf 4 - 7 0.372450553236 2.291880568369 -0.000015084286 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 5 SP 1 bf 8 - 11 0.372450553236 2.291880568369 -0.000015084286 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 6 D 1 bf 12 - 17 0.372450553236 2.291880568369 -0.000015084286 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -0.887702359900 -0.029753990098 -0.000058847137 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -0.887702359900 -0.029753990098 -0.000058847137 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -0.887702359900 -0.029753990098 -0.000058847137 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -0.887702359900 -0.029753990098 -0.000058847137 0.8000000000D+00 0.1000000000D+01 Atom N4 Shell 11 S 6 bf 33 - 33 0.226398258351 -2.261351632361 -0.000019770537 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 Atom N4 Shell 12 SP 3 bf 34 - 37 0.226398258351 -2.261351632361 -0.000019770537 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 Atom N4 Shell 13 SP 1 bf 38 - 41 0.226398258351 -2.261351632361 -0.000019770537 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 Atom N4 Shell 14 D 1 bf 42 - 47 0.226398258351 -2.261351632361 -0.000019770537 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 2.761279471243 -2.286913594647 0.000015646622 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 49 - 52 2.761279471243 -2.286913594647 0.000015646622 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 53 - 56 2.761279471243 -2.286913594647 0.000015646622 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 2.761279471243 -2.286913594647 0.000015646622 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 19 S 6 bf 63 - 63 4.234099054544 -0.105119933599 0.000012532684 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 20 SP 3 bf 64 - 67 4.234099054544 -0.105119933599 0.000012532684 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 21 SP 1 bf 68 - 71 4.234099054544 -0.105119933599 0.000012532684 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 22 D 1 bf 72 - 77 4.234099054544 -0.105119933599 0.000012532684 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 23 S 6 bf 78 - 78 3.002496602611 2.229016713603 0.000007729641 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 24 SP 3 bf 79 - 82 3.002496602611 2.229016713603 0.000007729641 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 25 SP 1 bf 83 - 86 3.002496602611 2.229016713603 0.000007729641 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 26 D 1 bf 87 - 92 3.002496602611 2.229016713603 0.000007729641 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.633852235440 -4.148542345702 0.000016994032 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 3.633852235440 -4.148542345702 0.000016994032 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 6.280975571174 -0.233462593064 0.000024966671 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 6.280975571174 -0.233462593064 0.000024966671 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 4.071702956120 3.981778722873 0.000023029705 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 4.071702956120 3.981778722873 0.000023029705 0.1612777588D+00 0.1000000000D+01 Atom Cl11 Shell 33 S 6 bf 99 - 99 -4.223162026908 -0.024586228478 0.000017806326 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 Atom Cl11 Shell 34 SP 6 bf 100 - 103 -4.223162026908 -0.024586228478 0.000017806326 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 Atom Cl11 Shell 35 SP 3 bf 104 - 107 -4.223162026908 -0.024586228478 0.000017806326 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 Atom Cl11 Shell 36 SP 1 bf 108 - 111 -4.223162026908 -0.024586228478 0.000017806326 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl11 Shell 37 D 1 bf 112 - 117 -4.223162026908 -0.024586228478 0.000017806326 0.7500000000D+00 0.1000000000D+01 There are 117 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 117 basis functions, 236 primitive gaussians, 117 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.0245061506 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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(RB+HF-LYP) = -707.883133497 A.U. after 15 cycles Convg = 0.3597D-08 -V/T = 2.0054 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 117 NOA= 29 NOB= 29 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 36 IRICut= 36 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 29 vectors were produced by pass 5. 4 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.43D-15 Conv= 1.00D-12. Inverted reduced A of dimension 199 with in-core refinement. Isotropic polarizability for W= 0.000000 62.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54532 -14.34824 -10.28816 -10.24067 -10.22595 Alpha occ. eigenvalues -- -10.21868 -10.21316 -9.46215 -7.22599 -7.21657 Alpha occ. eigenvalues -- -7.21593 -0.97101 -0.85384 -0.82124 -0.75599 Alpha occ. eigenvalues -- -0.65141 -0.62866 -0.53485 -0.50241 -0.48171 Alpha occ. eigenvalues -- -0.44240 -0.42669 -0.42043 -0.38566 -0.33947 Alpha occ. eigenvalues -- -0.31332 -0.30089 -0.27643 -0.26144 Alpha virt. eigenvalues -- -0.03751 -0.02518 0.03316 0.09500 0.13024 Alpha virt. eigenvalues -- 0.13358 0.16052 0.16449 0.23379 0.27224 Alpha virt. eigenvalues -- 0.28158 0.30750 0.36987 0.41005 0.41868 Alpha virt. eigenvalues -- 0.44950 0.46664 0.47477 0.50590 0.54712 Alpha virt. eigenvalues -- 0.57312 0.57891 0.57898 0.58896 0.59078 Alpha virt. eigenvalues -- 0.62216 0.63609 0.63926 0.67233 0.76385 Alpha virt. eigenvalues -- 0.80800 0.81915 0.82139 0.83050 0.83864 Alpha virt. eigenvalues -- 0.86740 0.87827 0.89603 0.92653 0.93637 Alpha virt. eigenvalues -- 0.94781 1.02259 1.03159 1.08961 1.10262 Alpha virt. eigenvalues -- 1.11848 1.19631 1.23029 1.27863 1.38741 Alpha virt. eigenvalues -- 1.43687 1.45235 1.46860 1.48018 1.49601 Alpha virt. eigenvalues -- 1.56263 1.68914 1.77638 1.80231 1.81197 Alpha virt. eigenvalues -- 1.89578 1.94971 2.04608 2.11130 2.12455 Alpha virt. eigenvalues -- 2.15556 2.16074 2.19279 2.27350 2.30586 Alpha virt. eigenvalues -- 2.36604 2.50243 2.53145 2.62896 2.64962 Alpha virt. eigenvalues -- 2.67547 2.68120 2.77024 2.78723 3.04094 Alpha virt. eigenvalues -- 3.34058 4.02798 4.06293 4.13645 4.18608 Alpha virt. eigenvalues -- 4.25964 4.35574 4.56740 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.54532 -14.34824 -10.28816 -10.24067 -10.22595 1 1 H 1S 0.00001 0.00003 -0.00019 -0.00006 -0.00001 2 2S 0.00001 0.00000 -0.00071 -0.00060 0.00055 3 2 C 1S 0.00000 0.00000 0.00370 -0.00006 0.03831 4 2S 0.00001 0.00005 -0.00019 0.00016 0.00135 5 2PX 0.00001 -0.00001 0.00016 0.00004 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0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 108 4S 0.00000 0.00000 0.00000 0.00000 0.00000 109 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001 110 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 4PZ -0.00011 0.00000 0.00000 0.00000 0.00000 112 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 113 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 114 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 4XZ 0.00065 92 4YZ 0.00000 0.00041 93 8 H 1S 0.00000 0.00000 0.21870 94 2S 0.00000 0.00000 0.10768 0.14191 95 9 H 1S 0.00000 0.00000 -0.00001 -0.00053 0.21565 96 2S 0.00000 0.00000 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5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 2S 0.14286 97 10 H 1S -0.00076 0.21630 98 2S -0.00374 0.10591 0.13864 99 11 Cl 1S 0.00000 0.00000 0.00000 2.16078 100 2S 0.00000 0.00000 0.00000 -0.16511 2.38851 101 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S 0.00000 0.00000 0.00000 0.00056 -0.15175 105 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 106 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4S 0.00000 0.00000 0.00000 0.00225 -0.07154 109 4PX 0.00002 0.00000 -0.00011 0.00000 0.00000 110 4PY 0.00000 0.00000 -0.00003 0.00000 0.00000 111 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 5XX 0.00000 0.00000 0.00000 0.00006 -0.00513 113 5YY 0.00000 0.00000 0.00000 0.00006 -0.00382 114 5ZZ 0.00000 0.00000 0.00000 0.00006 -0.00388 115 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 2PX 2.07437 102 2PY 0.00000 2.12962 103 2PZ 0.00000 0.00000 2.12532 104 3S 0.00000 0.00000 0.00000 1.23268 105 3PX -0.07241 0.00000 0.00000 0.00000 0.71935 106 3PY 0.00000 -0.11971 0.00000 0.00000 0.00000 107 3PZ 0.00000 0.00000 -0.11590 0.00000 0.00000 108 4S 0.00000 0.00000 0.00000 0.42383 0.00000 109 4PX -0.00689 0.00000 0.00000 0.00000 0.13484 110 4PY 0.00000 -0.01680 0.00000 0.00000 0.00000 111 4PZ 0.00000 0.00000 -0.01691 0.00000 0.00000 112 5XX 0.00000 0.00000 0.00000 -0.00004 0.00000 113 5YY 0.00000 0.00000 0.00000 -0.01514 0.00000 114 5ZZ 0.00000 0.00000 0.00000 -0.01389 0.00000 115 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 3PY 1.09265 107 3PZ 0.00000 1.05822 108 4S 0.00000 0.00000 0.26536 109 4PX 0.00000 0.00000 0.00000 0.07252 110 4PY 0.35404 0.00000 0.00000 0.00000 0.29657 111 4PZ 0.00000 0.35428 0.00000 0.00000 0.00000 112 5XX 0.00000 0.00000 -0.01066 0.00000 0.00000 113 5YY 0.00000 0.00000 -0.00080 0.00000 0.00000 114 5ZZ 0.00000 0.00000 -0.00089 0.00000 0.00000 115 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 116 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 4PZ 0.30740 112 5XX 0.00000 0.00853 113 5YY 0.00000 -0.00061 0.00169 114 5ZZ 0.00000 -0.00052 0.00052 0.00158 115 5XY 0.00000 0.00000 0.00000 0.00000 0.00109 116 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 116 5XZ 0.00218 117 5YZ 0.00000 0.00003 Gross orbital populations: 1 1 1 H 1S 0.52804 2 2S 0.30787 3 2 C 1S 1.99188 4 2S 0.71132 5 2PX 0.76051 6 2PY 0.74813 7 2PZ 0.57979 8 3S 0.51057 9 3PX 0.16966 10 3PY 0.21675 11 3PZ 0.42363 12 4XX 0.00256 13 4YY 0.00981 14 4ZZ -0.02428 15 4XY 0.01384 16 4XZ 0.00457 17 4YZ 0.00300 18 3 C 1S 1.99179 19 2S 0.72142 20 2PX 0.61722 21 2PY 0.77815 22 2PZ 0.60143 23 3S 0.42147 24 3PX 0.17946 25 3PY 0.15196 26 3PZ 0.38828 27 4XX 0.01424 28 4YY 0.01097 29 4ZZ -0.02610 30 4XY 0.02038 31 4XZ 0.00777 32 4YZ 0.01008 33 4 N 1S 1.99219 34 2S 0.80697 35 2PX 0.83188 36 2PY 0.92512 37 2PZ 0.67158 38 3S 0.97615 39 3PX 0.30311 40 3PY 0.44281 41 3PZ 0.46052 42 4XX -0.00136 43 4YY -0.01122 44 4ZZ -0.01778 45 4XY 0.00881 46 4XZ 0.00637 47 4YZ 0.00689 48 5 C 1S 1.99174 49 2S 0.72025 50 2PX 0.72083 51 2PY 0.77638 52 2PZ 0.55108 53 3S 0.44401 54 3PX 0.12698 55 3PY 0.22091 56 3PZ 0.38436 57 4XX 0.00734 58 4YY 0.01080 59 4ZZ -0.02576 60 4XY 0.02200 61 4XZ 0.00868 62 4YZ 0.00303 63 6 C 1S 1.99187 64 2S 0.70998 65 2PX 0.75615 66 2PY 0.75975 67 2PZ 0.57151 68 3S 0.51845 69 3PX 0.23789 70 3PY 0.15206 71 3PZ 0.43105 72 4XX 0.01517 73 4YY -0.00008 74 4ZZ -0.02419 75 4XY 0.01102 76 4XZ 0.00225 77 4YZ 0.00505 78 7 C 1S 1.99188 79 2S 0.71727 80 2PX 0.76298 81 2PY 0.76418 82 2PZ 0.53870 83 3S 0.50906 84 3PX 0.18688 85 3PY 0.21715 86 3PZ 0.40128 87 4XX 0.00259 88 4YY 0.00969 89 4ZZ -0.02451 90 4XY 0.01366 91 4XZ 0.00541 92 4YZ 0.00334 93 8 H 1S 0.53414 94 2S 0.31044 95 9 H 1S 0.53020 96 2S 0.32209 97 10 H 1S 0.53087 98 2S 0.31360 99 11 Cl 1S 1.99865 100 2S 1.98788 101 2PX 1.98828 102 2PY 1.99244 103 2PZ 1.99235 104 3S 1.46780 105 3PX 0.97067 106 3PY 1.33699 107 3PZ 1.30221 108 4S 0.51672 109 4PX 0.21841 110 4PY 0.62370 111 4PZ 0.62998 112 5XX 0.01729 113 5YY -0.02139 114 5ZZ -0.02053 115 5XY 0.00311 116 5XZ 0.00576 117 5YZ 0.00006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.551633 0.357060 -0.036213 0.004502 0.000243 0.004893 2 C 0.357060 4.977129 0.487559 -0.036684 -0.040617 -0.027587 3 C -0.036213 0.487559 4.855615 0.437595 -0.063318 -0.040597 4 N 0.004502 -0.036684 0.437595 6.726519 0.467508 -0.031066 5 C 0.000243 -0.040617 -0.063318 0.467508 4.773798 0.501053 6 C 0.004893 -0.027587 -0.040597 -0.031066 0.501053 4.947583 7 C -0.041357 0.525916 -0.027670 -0.041700 -0.029088 0.536202 8 H 0.000025 0.000503 0.005541 -0.053441 0.378553 -0.064037 9 H -0.000095 0.005461 0.000310 0.004592 -0.035162 0.353520 10 H -0.005660 -0.043937 0.005022 -0.000045 0.004803 -0.042353 11 Cl 0.000882 -0.083081 0.264679 -0.075748 0.004845 0.000305 7 8 9 10 11 1 H -0.041357 0.000025 -0.000095 -0.005660 0.000882 2 C 0.525916 0.000503 0.005461 -0.043937 -0.083081 3 C -0.027670 0.005541 0.000310 0.005022 0.264679 4 N -0.041700 -0.053441 0.004592 -0.000045 -0.075748 5 C -0.029088 0.378553 -0.035162 0.004803 0.004845 6 C 0.536202 -0.064037 0.353520 -0.042353 0.000305 7 C 4.845841 0.003543 -0.041685 0.365451 0.004113 8 H 0.003543 0.575962 -0.001743 -0.000170 -0.000159 9 H -0.041685 -0.001743 0.572320 -0.005241 0.000017 10 H 0.365451 -0.000170 -0.005241 0.566759 -0.000155 11 Cl 0.004113 -0.000159 0.000017 -0.000155 16.894671 Mulliken atomic charges: 1 1 H 0.164087 2 C -0.121723 3 C 0.111476 4 N -0.402031 5 C 0.037382 6 C -0.137915 7 C -0.099565 8 H 0.155421 9 H 0.147706 10 H 0.155528 11 Cl -0.010368 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.042364 3 C 0.111476 4 N -0.402031 5 C 0.192804 6 C 0.009791 7 C 0.055963 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl -0.010368 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.056149 2 C -0.192298 3 C 0.702708 4 N -0.495676 5 C 0.244026 6 C -0.122953 7 C 0.129289 8 H 0.008517 9 H 0.035306 10 H 0.030042 11 Cl -0.395112 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.136149 3 C 0.702708 4 N -0.495676 5 C 0.252543 6 C -0.087646 7 C 0.159332 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl -0.395112 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 865.0880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0186 Y= 1.8080 Z= 0.0000 Tot= 3.5186 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7983 YY= -44.2763 ZZ= -48.4371 XY= -1.2912 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3723 YY= 0.8943 ZZ= -3.2665 XY= -1.2912 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.7513 YYY= 7.3151 ZZZ= 0.0000 XYY= 5.3914 XXY= -0.9027 XXZ= 0.0003 XZZ= -5.0732 YZZ= -1.1660 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -739.8773 YYYY= -264.4765 ZZZZ= -49.4727 XXXY= 0.5029 XXXZ= -0.0006 YYYX= -6.0277 YYYZ= 0.0001 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -167.7717 XXZZ= -150.6654 YYZZ= -58.5652 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= -0.4952 N-N= 3.190245061506D+02 E-N=-2.305956082731D+03 KE= 7.040899323172D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.54532 136.90702 2 (A)--O -14.34824 21.96000 3 (A)--O -10.28816 15.88407 4 (A)--O -10.24067 15.88073 5 (A)--O -10.22595 15.87982 6 (A)--O -10.21868 15.88015 7 (A)--O -10.21316 15.88004 8 (A)--O -9.46215 21.54723 9 (A)--O -7.22599 20.53048 10 (A)--O -7.21657 20.55467 11 (A)--O -7.21593 20.55152 12 (A)--O -0.97101 1.87828 13 (A)--O -0.85384 2.54979 14 (A)--O -0.82124 1.70193 15 (A)--O -0.75599 2.02770 16 (A)--O -0.65141 1.58417 17 (A)--O -0.62866 1.78346 18 (A)--O -0.53485 1.18178 19 (A)--O -0.50241 1.55223 20 (A)--O -0.48171 1.50521 21 (A)--O -0.44240 1.54382 22 (A)--O -0.42669 1.16589 23 (A)--O -0.42043 1.46474 24 (A)--O -0.38566 1.65145 25 (A)--O -0.33947 1.76987 26 (A)--O -0.31332 2.37688 27 (A)--O -0.30089 1.32809 28 (A)--O -0.27643 1.94725 29 (A)--O -0.26144 1.57671 30 (A)--V -0.03751 1.56641 31 (A)--V -0.02518 1.48381 32 (A)--V 0.03316 2.23133 33 (A)--V 0.09500 1.11349 34 (A)--V 0.13024 1.82368 35 (A)--V 0.13358 1.06332 36 (A)--V 0.16052 1.23309 37 (A)--V 0.16449 1.19759 38 (A)--V 0.23379 1.75088 39 (A)--V 0.27224 1.66189 40 (A)--V 0.28158 1.51910 41 (A)--V 0.30750 1.78568 42 (A)--V 0.36987 1.99308 43 (A)--V 0.41005 2.48455 44 (A)--V 0.41868 2.18649 45 (A)--V 0.44950 2.61990 46 (A)--V 0.46664 1.89206 47 (A)--V 0.47477 2.37229 48 (A)--V 0.50590 2.03907 49 (A)--V 0.54712 2.30538 50 (A)--V 0.57312 1.99985 51 (A)--V 0.57891 2.22969 52 (A)--V 0.57898 2.04462 53 (A)--V 0.58896 2.13186 54 (A)--V 0.59078 2.10428 55 (A)--V 0.62216 3.09447 56 (A)--V 0.63609 2.64222 57 (A)--V 0.63926 2.21237 58 (A)--V 0.67233 2.25206 59 (A)--V 0.76385 2.51573 60 (A)--V 0.80800 2.61523 61 (A)--V 0.81915 2.71867 62 (A)--V 0.82139 2.83261 63 (A)--V 0.83050 2.48833 64 (A)--V 0.83864 2.59321 65 (A)--V 0.86740 2.25535 66 (A)--V 0.87827 2.62696 67 (A)--V 0.89603 2.62491 68 (A)--V 0.92653 2.58751 69 (A)--V 0.93637 2.50519 70 (A)--V 0.94781 2.56614 71 (A)--V 1.02259 2.85608 72 (A)--V 1.03159 2.28962 73 (A)--V 1.08961 2.41585 74 (A)--V 1.10262 2.67052 75 (A)--V 1.11848 2.62036 76 (A)--V 1.19631 2.42674 77 (A)--V 1.23029 2.41311 78 (A)--V 1.27863 2.46789 79 (A)--V 1.38741 2.57878 80 (A)--V 1.43687 2.73094 81 (A)--V 1.45235 2.67271 82 (A)--V 1.46860 2.67541 83 (A)--V 1.48018 2.71393 84 (A)--V 1.49601 2.69938 85 (A)--V 1.56263 2.83801 86 (A)--V 1.68914 2.81789 87 (A)--V 1.77638 3.20749 88 (A)--V 1.80231 3.11086 89 (A)--V 1.81197 3.27839 90 (A)--V 1.89578 3.43595 91 (A)--V 1.94971 3.60090 92 (A)--V 2.04608 3.68279 93 (A)--V 2.11130 3.34110 94 (A)--V 2.12455 3.67185 95 (A)--V 2.15556 3.73537 96 (A)--V 2.16074 3.38236 97 (A)--V 2.19279 3.78564 98 (A)--V 2.27350 3.56226 99 (A)--V 2.30586 3.59335 100 (A)--V 2.36604 3.61081 101 (A)--V 2.50243 4.07810 102 (A)--V 2.53145 4.05139 103 (A)--V 2.62896 4.47665 104 (A)--V 2.64962 4.39816 105 (A)--V 2.67547 3.98758 106 (A)--V 2.68120 4.53124 107 (A)--V 2.77024 4.59422 108 (A)--V 2.78723 4.66093 109 (A)--V 3.04094 5.03058 110 (A)--V 3.34058 5.36316 111 (A)--V 4.02798 10.27554 112 (A)--V 4.06293 10.52110 113 (A)--V 4.13645 10.68660 114 (A)--V 4.18608 11.02126 115 (A)--V 4.25964 11.20095 116 (A)--V 4.35574 12.31960 117 (A)--V 4.56740 10.24448 Total kinetic energy from orbitals= 7.040899323172D+02 Exact polarizability: 94.621 -2.148 67.357 0.000 0.000 25.389 Approx polarizability: 149.041 -2.751 117.714 0.000 0.000 38.218 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000018368 0.000000370 0.000009668 2 6 -0.000101811 0.000001538 -0.000009683 3 6 0.000003733 -0.000006156 0.000087516 4 7 0.000208267 0.000001193 -0.000069396 5 6 -0.000315877 0.000002485 0.000022270 6 6 0.000125482 -0.000000551 0.000074435 7 6 0.000064234 0.000000435 -0.000113429 8 1 0.000053725 -0.000000662 -0.000023165 9 1 -0.000023739 -0.000000240 -0.000029394 10 1 -0.000016623 -0.000000157 0.000022085 11 17 -0.000015758 0.000001744 0.000029093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315877 RMS 0.000080164 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 H 0.000018( 1) 0.000000( 12) 0.000010( 23) 2 C -0.000102( 2) 0.000002( 13) -0.000010( 24) 3 C 0.000004( 3) -0.000006( 14) 0.000088( 25) 4 N 0.000208( 4) 0.000001( 15) -0.000069( 26) 5 C -0.000316( 5) 0.000002( 16) 0.000022( 27) 6 C 0.000125( 6) -0.000001( 17) 0.000074( 28) 7 C 0.000064( 7) 0.000000( 18) -0.000113( 29) 8 H 0.000054( 8) -0.000001( 19) -0.000023( 30) 9 H -0.000024( 9) 0.000000( 20) -0.000029( 31) 10 H -0.000017( 10) 0.000000( 21) 0.000022( 32) 11 Cl -0.000016( 11) 0.000002( 22) 0.000029( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000315877 RMS 0.000080164 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 117 basis functions, 236 primitive gaussians, 117 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.0245061506 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 319.0245061506 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -707.881058472 A.U. after 10 cycles Convg = 0.8648D-08 -V/T = 2.0054 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 117 NOA= 29 NOB= 29 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 7.26D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 62.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54231 -14.34962 -10.28881 -10.24367 -10.22906 Alpha occ. eigenvalues -- -10.22010 -10.21693 -9.45905 -7.22297 -7.21345 Alpha occ. eigenvalues -- -7.21276 -0.97241 -0.85225 -0.82382 -0.75752 Alpha occ. eigenvalues -- -0.65377 -0.63078 -0.53739 -0.50470 -0.48362 Alpha occ. eigenvalues -- -0.44407 -0.42790 -0.42304 -0.38753 -0.33863 Alpha occ. eigenvalues -- -0.30983 -0.30295 -0.27757 -0.26210 Alpha virt. eigenvalues -- -0.03989 -0.02730 0.03504 0.08974 0.12791 Alpha virt. eigenvalues -- 0.12959 0.15605 0.15991 0.23107 0.27140 Alpha virt. eigenvalues -- 0.27919 0.30512 0.37080 0.41285 0.42258 Alpha virt. eigenvalues -- 0.45355 0.46456 0.47504 0.50337 0.54524 Alpha virt. eigenvalues -- 0.57014 0.57570 0.57608 0.58574 0.58952 Alpha virt. eigenvalues -- 0.62075 0.63414 0.63744 0.66909 0.76388 Alpha virt. eigenvalues -- 0.80573 0.81679 0.81919 0.82786 0.83810 Alpha virt. eigenvalues -- 0.86704 0.88156 0.89202 0.92346 0.93766 Alpha virt. eigenvalues -- 0.94713 1.02226 1.03012 1.08724 1.10189 Alpha virt. eigenvalues -- 1.11823 1.19387 1.22811 1.27747 1.38488 Alpha virt. eigenvalues -- 1.43497 1.44991 1.46597 1.47902 1.49381 Alpha virt. eigenvalues -- 1.56181 1.68692 1.77515 1.80013 1.80938 Alpha virt. eigenvalues -- 1.89261 1.94796 2.04376 2.10916 2.12210 Alpha virt. eigenvalues -- 2.15344 2.15815 2.19081 2.27119 2.30346 Alpha virt. eigenvalues -- 2.36420 2.50045 2.52938 2.62662 2.64718 Alpha virt. eigenvalues -- 2.67343 2.67894 2.76797 2.78493 3.03909 Alpha virt. eigenvalues -- 3.33838 4.02621 4.06077 4.13468 4.18478 Alpha virt. eigenvalues -- 4.25836 4.35638 4.56495 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.545650 0.357435 -0.034785 0.004461 0.000273 0.004849 2 C 0.357435 4.980230 0.484854 -0.037788 -0.040651 -0.027182 3 C -0.034785 0.484854 4.855979 0.434066 -0.062699 -0.040787 4 N 0.004461 -0.037788 0.434066 6.726043 0.468811 -0.031060 5 C 0.000273 -0.040651 -0.062699 0.468811 4.774677 0.498486 6 C 0.004849 -0.027182 -0.040787 -0.031060 0.498486 4.957214 7 C -0.041542 0.524733 -0.027279 -0.041368 -0.028976 0.535501 8 H 0.000025 0.000474 0.005616 -0.053567 0.378394 -0.066340 9 H -0.000096 0.005564 0.000297 0.004686 -0.035885 0.351411 10 H -0.005661 -0.043654 0.005045 -0.000051 0.004835 -0.043863 11 Cl 0.000831 -0.082874 0.270433 -0.075768 0.004807 0.000315 7 8 9 10 11 1 H -0.041542 0.000025 -0.000096 -0.005661 0.000831 2 C 0.524733 0.000474 0.005564 -0.043654 -0.082874 3 C -0.027279 0.005616 0.000297 0.005045 0.270433 4 N -0.041368 -0.053567 0.004686 -0.000051 -0.075768 5 C -0.028976 0.378394 -0.035885 0.004835 0.004807 6 C 0.535501 -0.066340 0.351411 -0.043863 0.000315 7 C 4.849450 0.003569 -0.043078 0.364685 0.004143 8 H 0.003569 0.583809 -0.001733 -0.000174 -0.000156 9 H -0.043078 -0.001733 0.588336 -0.005424 0.000017 10 H 0.364685 -0.000174 -0.005424 0.575194 -0.000153 11 Cl 0.004143 -0.000156 0.000017 -0.000153 16.871375 Mulliken atomic charges: 1 1 H 0.168560 2 C -0.121142 3 C 0.109258 4 N -0.398465 5 C 0.037930 6 C -0.138542 7 C -0.099838 8 H 0.150083 9 H 0.135905 10 H 0.149221 11 Cl 0.007031 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.047417 3 C 0.109258 4 N -0.398465 5 C 0.188013 6 C -0.002637 7 C 0.049383 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl 0.007031 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.059476 2 C -0.194686 3 C 0.704822 4 N -0.494018 5 C 0.245215 6 C -0.127172 7 C 0.131072 8 H 0.003749 9 H 0.025285 10 H 0.024724 11 Cl -0.378468 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.135209 3 C 0.704822 4 N -0.494018 5 C 0.248964 6 C -0.101887 7 C 0.155796 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl -0.378468 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 865.3061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5630 Y= 1.8182 Z= 0.0000 Tot= 3.1424 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0222 YY= -44.3515 ZZ= -48.4314 XY= -1.3105 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2462 YY= 0.9168 ZZ= -3.1630 XY= -1.3105 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6309 YYY= 7.4062 ZZZ= 0.0000 XYY= 4.7189 XXY= -0.9138 XXZ= 0.0003 XZZ= -5.3575 YZZ= -1.1611 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -742.7528 YYYY= -265.1188 ZZZZ= -49.4542 XXXY= 0.5074 XXXZ= -0.0006 YYYX= -6.1888 YYYZ= 0.0001 ZZZX= -0.0002 ZZZY= 0.0001 XXYY= -168.6749 XXZZ= -150.7523 YYZZ= -58.5960 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= -0.5061 N-N= 3.190245061506D+02 E-N=-2.305911780469D+03 KE= 7.040893285627D+02 Exact polarizability: 95.088 -2.119 67.382 0.000 0.000 25.388 Approx polarizability: 150.104 -2.705 117.610 0.000 0.000 38.223 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000098143 -0.000120483 -0.000000370 2 6 0.001043921 0.000501923 -0.000001550 3 6 -0.003196689 -0.000069847 0.000006223 4 7 0.001176947 -0.000546470 -0.000001191 5 6 -0.000194649 0.000466014 -0.000002493 6 6 -0.000144364 -0.000365304 0.000000547 7 6 -0.000576062 0.000167415 -0.000000435 8 1 -0.000058315 -0.000173313 0.000000663 9 1 0.000192438 0.000016192 0.000000243 10 1 0.000002028 0.000122401 0.000000162 11 17 0.001852890 0.000001473 -0.000001801 ------------------------------------------------------------------- Cartesian Forces: Max 0.003196689 RMS 0.000729499 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 117 basis functions, 236 primitive gaussians, 117 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.0245061506 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 319.0245061506 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -707.885546429 A.U. after 10 cycles Convg = 0.8457D-08 -V/T = 2.0054 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 117 NOA= 29 NOB= 29 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 62.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54840 -14.34687 -10.28751 -10.23768 -10.22286 Alpha occ. eigenvalues -- -10.21728 -10.20940 -9.46532 -7.22908 -7.21976 Alpha occ. eigenvalues -- -7.21916 -0.96965 -0.85554 -0.81867 -0.75444 Alpha occ. eigenvalues -- -0.64908 -0.62657 -0.53243 -0.50018 -0.47985 Alpha occ. eigenvalues -- -0.44083 -0.42558 -0.41773 -0.38360 -0.34051 Alpha occ. eigenvalues -- -0.31684 -0.29878 -0.27527 -0.26062 Alpha virt. eigenvalues -- -0.03513 -0.02308 0.03110 0.10002 0.13259 Alpha virt. eigenvalues -- 0.13725 0.16372 0.17091 0.23644 0.27295 Alpha virt. eigenvalues -- 0.28389 0.30995 0.36884 0.40609 0.41590 Alpha virt. eigenvalues -- 0.44531 0.46857 0.47480 0.50839 0.54908 Alpha virt. eigenvalues -- 0.57577 0.58182 0.58214 0.59204 0.59249 Alpha virt. eigenvalues -- 0.62363 0.63808 0.64112 0.67568 0.76370 Alpha virt. eigenvalues -- 0.80975 0.81904 0.82532 0.83353 0.83984 Alpha virt. eigenvalues -- 0.86774 0.87496 0.90013 0.92948 0.93511 Alpha virt. eigenvalues -- 0.94862 1.02285 1.03304 1.09159 1.10346 Alpha virt. eigenvalues -- 1.11912 1.19878 1.23247 1.27977 1.38991 Alpha virt. eigenvalues -- 1.43880 1.45478 1.47122 1.48135 1.49822 Alpha virt. eigenvalues -- 1.56346 1.69136 1.77757 1.80449 1.81454 Alpha virt. eigenvalues -- 1.89894 1.95147 2.04841 2.11342 2.12699 Alpha virt. eigenvalues -- 2.15766 2.16331 2.19478 2.27581 2.30826 Alpha virt. eigenvalues -- 2.36787 2.50439 2.53352 2.63130 2.65207 Alpha virt. eigenvalues -- 2.67752 2.68346 2.77250 2.78953 3.04278 Alpha virt. eigenvalues -- 3.34279 4.02969 4.06504 4.13822 4.18733 Alpha virt. eigenvalues -- 4.26088 4.35518 4.56985 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.557701 0.356652 -0.037682 0.004543 0.000213 0.004939 2 C 0.356652 4.974401 0.490090 -0.035633 -0.040579 -0.027985 3 C -0.037682 0.490090 4.855937 0.440987 -0.063932 -0.040411 4 N 0.004543 -0.035633 0.440987 6.727210 0.466126 -0.031070 5 C 0.000213 -0.040579 -0.063932 0.466126 4.773149 0.503509 6 C 0.004939 -0.027985 -0.040411 -0.031070 0.503509 4.938377 7 C -0.041163 0.526905 -0.028039 -0.042023 -0.029202 0.536847 8 H 0.000025 0.000532 0.005466 -0.053308 0.378661 -0.061788 9 H -0.000094 0.005362 0.000323 0.004501 -0.034452 0.355328 10 H -0.005662 -0.044205 0.005000 -0.000040 0.004772 -0.040883 11 Cl 0.000936 -0.083301 0.258651 -0.075728 0.004878 0.000294 7 8 9 10 11 1 H -0.041163 0.000025 -0.000094 -0.005662 0.000936 2 C 0.526905 0.000532 0.005362 -0.044205 -0.083301 3 C -0.028039 0.005466 0.000323 0.005000 0.258651 4 N -0.042023 -0.053308 0.004501 -0.000040 -0.075728 5 C -0.029202 0.378661 -0.034452 0.004772 0.004878 6 C 0.536847 -0.061788 0.355328 -0.040883 0.000294 7 C 4.842541 0.003517 -0.040343 0.366140 0.004080 8 H 0.003517 0.568243 -0.001749 -0.000167 -0.000161 9 H -0.040343 -0.001749 0.556860 -0.005067 0.000017 10 H 0.366140 -0.000167 -0.005067 0.558483 -0.000157 11 Cl 0.004080 -0.000161 0.000017 -0.000157 16.918156 Mulliken atomic charges: 1 1 H 0.159592 2 C -0.122240 3 C 0.113611 4 N -0.405565 5 C 0.036856 6 C -0.137158 7 C -0.099261 8 H 0.160729 9 H 0.159315 10 H 0.161786 11 Cl -0.027666 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.037352 3 C 0.113611 4 N -0.405565 5 C 0.197585 6 C 0.022158 7 C 0.062525 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl -0.027666 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.052802 2 C -0.189815 3 C 0.700634 4 N -0.497499 5 C 0.243135 6 C -0.118766 7 C 0.127456 8 H 0.013265 9 H 0.045182 10 H 0.035357 11 Cl -0.411750 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.137013 3 C 0.700634 4 N -0.497499 5 C 0.256399 6 C -0.073584 7 C 0.162813 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl -0.411750 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 864.8750 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4720 Y= 1.7976 Z= 0.0000 Tot= 3.9098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5796 YY= -44.2024 ZZ= -48.4432 XY= -1.2719 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4954 YY= 0.8727 ZZ= -3.3681 XY= -1.2719 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.8472 YYY= 7.2227 ZZZ= 0.0000 XYY= 6.0604 XXY= -0.8918 XXZ= 0.0003 XZZ= -4.7910 YZZ= -1.1710 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -737.1270 YYYY= -263.8469 ZZZZ= -49.4918 XXXY= 0.4999 XXXZ= -0.0005 YYYX= -5.8667 YYYZ= 0.0001 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -166.8800 XXZZ= -150.5814 YYZZ= -58.5357 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= -0.4844 N-N= 3.190245061506D+02 E-N=-2.305999504401D+03 KE= 7.040904334530D+02 Exact polarizability: 94.190 -2.177 67.331 0.000 0.000 25.390 Approx polarizability: 148.070 -2.797 117.819 0.000 0.000 38.214 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000068941 0.000091713 -0.000000371 2 6 -0.000863659 -0.000364454 -0.000001528 3 6 0.003258881 -0.000093103 0.000006081 4 7 -0.001597953 0.000443672 -0.000001182 5 6 0.000754954 -0.000197085 -0.000002491 6 6 0.000010938 0.000105469 0.000000555 7 6 0.000338636 -0.000024201 -0.000000428 8 1 -0.000048217 0.000151560 0.000000664 9 1 -0.000136868 0.000056174 0.000000238 10 1 0.000060366 -0.000134296 0.000000150 11 17 -0.001846019 -0.000035448 -0.000001689 ------------------------------------------------------------------- Cartesian Forces: Max 0.003258881 RMS 0.000748421 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 117 basis functions, 236 primitive gaussians, 117 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.0245061506 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 319.0245061506 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -707.881909638 A.U. after 10 cycles Convg = 0.6248D-08 -V/T = 2.0054 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 117 NOA= 29 NOB= 29 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. 1 vectors were produced by pass 14. Inv2: IOpt= 1 Iter= 1 AM= 6.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 62.49 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54540 -14.34756 -10.28843 -10.23971 -10.22754 Alpha occ. eigenvalues -- -10.22018 -10.21327 -9.46223 -7.22607 -7.21665 Alpha occ. eigenvalues -- -7.21601 -0.97067 -0.85385 -0.82220 -0.75613 Alpha occ. eigenvalues -- -0.65172 -0.62921 -0.53552 -0.50276 -0.48226 Alpha occ. eigenvalues -- -0.44263 -0.42661 -0.42168 -0.38582 -0.33956 Alpha occ. eigenvalues -- -0.31339 -0.30141 -0.27521 -0.26163 Alpha virt. eigenvalues -- -0.03791 -0.02538 0.03263 0.09291 0.12993 Alpha virt. eigenvalues -- 0.13305 0.15713 0.16556 0.23385 0.27086 Alpha virt. eigenvalues -- 0.28066 0.30755 0.37021 0.40922 0.41953 Alpha virt. eigenvalues -- 0.44929 0.46639 0.47485 0.50558 0.54672 Alpha virt. eigenvalues -- 0.57273 0.57716 0.57869 0.58851 0.59017 Alpha virt. eigenvalues -- 0.62248 0.63690 0.63901 0.67118 0.76337 Alpha virt. eigenvalues -- 0.80547 0.82027 0.82054 0.83094 0.83803 Alpha virt. eigenvalues -- 0.86956 0.87824 0.89545 0.92595 0.93667 Alpha virt. eigenvalues -- 0.94702 1.02290 1.03062 1.09005 1.10203 Alpha virt. eigenvalues -- 1.11856 1.19616 1.23005 1.27762 1.38696 Alpha virt. eigenvalues -- 1.43692 1.45167 1.46854 1.47994 1.49621 Alpha virt. eigenvalues -- 1.56246 1.68915 1.77711 1.80181 1.81155 Alpha virt. eigenvalues -- 1.89495 1.94920 2.04559 2.11110 2.12428 Alpha virt. eigenvalues -- 2.15568 2.16000 2.19250 2.27328 2.30530 Alpha virt. eigenvalues -- 2.36636 2.50251 2.53138 2.62853 2.64920 Alpha virt. eigenvalues -- 2.67550 2.68101 2.77009 2.78658 3.04131 Alpha virt. eigenvalues -- 3.34043 4.02755 4.06287 4.13652 4.18593 Alpha virt. eigenvalues -- 4.25941 4.35564 4.56677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.563838 0.355653 -0.036204 0.004561 0.000239 0.004952 2 C 0.355653 4.985615 0.485204 -0.036497 -0.041126 -0.027020 3 C -0.036204 0.485204 4.856063 0.437868 -0.062315 -0.041131 4 N 0.004561 -0.036497 0.437868 6.718821 0.467143 -0.030871 5 C 0.000239 -0.041126 -0.062315 0.467143 4.772235 0.498593 6 C 0.004952 -0.027020 -0.041131 -0.030871 0.498593 4.949753 7 C -0.042908 0.524324 -0.027573 -0.041599 -0.028787 0.536097 8 H 0.000025 0.000496 0.005560 -0.052361 0.379792 -0.063405 9 H -0.000096 0.005445 0.000338 0.004548 -0.034084 0.353662 10 H -0.005858 -0.045386 0.005086 -0.000050 0.004865 -0.042801 11 Cl 0.001032 -0.084183 0.264627 -0.075673 0.004854 0.000283 7 8 9 10 11 1 H -0.042908 0.000025 -0.000096 -0.005858 0.001032 2 C 0.524324 0.000496 0.005445 -0.045386 -0.084183 3 C -0.027573 0.005560 0.000338 0.005086 0.264627 4 N -0.041599 -0.052361 0.004548 -0.000050 -0.075673 5 C -0.028787 0.379792 -0.034084 0.004865 0.004854 6 C 0.536097 -0.063405 0.353662 -0.042801 0.000283 7 C 4.850331 0.003503 -0.042456 0.364299 0.004203 8 H 0.003503 0.563105 -0.001702 -0.000170 -0.000151 9 H -0.042456 -0.001702 0.571125 -0.005318 0.000017 10 H 0.364299 -0.000170 -0.005318 0.579261 -0.000159 11 Cl 0.004203 -0.000151 0.000017 -0.000159 16.895082 Mulliken atomic charges: 1 1 H 0.154765 2 C -0.122526 3 C 0.112478 4 N -0.395888 5 C 0.038591 6 C -0.138113 7 C -0.099436 8 H 0.165309 9 H 0.148521 10 H 0.146230 11 Cl -0.009933 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.032240 3 C 0.112478 4 N -0.395888 5 C 0.203900 6 C 0.010408 7 C 0.046795 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl -0.009933 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.048976 2 C -0.193951 3 C 0.703101 4 N -0.489623 5 C 0.246815 6 C -0.124975 7 C 0.129203 8 H 0.017240 9 H 0.036034 10 H 0.022386 11 Cl -0.395205 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.144976 3 C 0.703101 4 N -0.489623 5 C 0.264055 6 C -0.088941 7 C 0.151589 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl -0.395205 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 865.1229 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0288 Y= 1.4843 Z= 0.0000 Tot= 3.3730 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7806 YY= -44.3380 ZZ= -48.4401 XY= -1.5440 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4056 YY= 0.8482 ZZ= -3.2539 XY= -1.5440 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.7696 YYY= 5.7214 ZZZ= 0.0000 XYY= 5.4571 XXY= -1.8526 XXZ= 0.0003 XZZ= -5.0707 YZZ= -1.3441 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -739.6714 YYYY= -265.0520 ZZZZ= -49.4814 XXXY= -0.8971 XXXZ= -0.0006 YYYX= -7.6573 YYYZ= 0.0001 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -167.8357 XXZZ= -150.6539 YYZZ= -58.5977 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= -0.6367 N-N= 3.190245061506D+02 E-N=-2.305941037441D+03 KE= 7.040903490535D+02 Exact polarizability: 94.651 -2.123 67.429 0.000 0.000 25.389 Approx polarizability: 149.099 -2.850 117.887 0.000 0.000 38.218 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000121912 -0.000005800 -0.000000369 2 6 0.000224128 0.000049434 -0.000001542 3 6 0.000063235 -0.000603231 0.000006158 4 7 -0.000225488 0.000918704 -0.000001191 5 6 0.000225020 -0.000735812 -0.000002505 6 6 0.000028181 0.000479576 0.000000557 7 6 -0.000152698 -0.000339712 -0.000000428 8 1 -0.000177395 0.000106195 0.000000671 9 1 -0.000026994 -0.000103664 0.000000238 10 1 0.000157031 0.000071299 0.000000155 11 17 0.000006890 0.000163011 -0.000001744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000918704 RMS 0.000269821 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 117 basis functions, 236 primitive gaussians, 117 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.0245061506 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 319.0245061506 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -707.884597890 A.U. after 10 cycles Convg = 0.5994D-08 -V/T = 2.0054 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 117 NOA= 29 NOB= 29 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.81D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. Isotropic polarizability for W= 0.000000 62.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54526 -14.34894 -10.28791 -10.24166 -10.22439 Alpha occ. eigenvalues -- -10.21719 -10.21307 -9.46209 -7.22593 -7.21651 Alpha occ. eigenvalues -- -7.21586 -0.97137 -0.85385 -0.82030 -0.75589 Alpha occ. eigenvalues -- -0.65115 -0.62813 -0.53426 -0.50210 -0.48118 Alpha occ. eigenvalues -- -0.44219 -0.42680 -0.41916 -0.38544 -0.33941 Alpha occ. eigenvalues -- -0.31326 -0.30035 -0.27765 -0.26127 Alpha virt. eigenvalues -- -0.03714 -0.02499 0.03361 0.09651 0.13056 Alpha virt. eigenvalues -- 0.13381 0.16004 0.16805 0.23369 0.27365 Alpha virt. eigenvalues -- 0.28251 0.30745 0.36948 0.41085 0.41786 Alpha virt. eigenvalues -- 0.44969 0.46688 0.47469 0.50613 0.54743 Alpha virt. eigenvalues -- 0.57330 0.57926 0.58085 0.58947 0.59137 Alpha virt. eigenvalues -- 0.62183 0.63535 0.63951 0.67354 0.76423 Alpha virt. eigenvalues -- 0.81003 0.81801 0.82225 0.83021 0.83927 Alpha virt. eigenvalues -- 0.86528 0.87830 0.89682 0.92713 0.93608 Alpha virt. eigenvalues -- 0.94861 1.02226 1.03256 1.08915 1.10321 Alpha virt. eigenvalues -- 1.11842 1.19644 1.23052 1.27964 1.38782 Alpha virt. eigenvalues -- 1.43682 1.45301 1.46863 1.48042 1.49582 Alpha virt. eigenvalues -- 1.56278 1.68911 1.77561 1.80281 1.81237 Alpha virt. eigenvalues -- 1.89658 1.95022 2.04656 2.11148 2.12480 Alpha virt. eigenvalues -- 2.15543 2.16144 2.19308 2.27370 2.30641 Alpha virt. eigenvalues -- 2.36570 2.50233 2.53150 2.62939 2.65004 Alpha virt. eigenvalues -- 2.67544 2.68138 2.77037 2.78786 3.04056 Alpha virt. eigenvalues -- 3.34073 4.02836 4.06296 4.13637 4.18622 Alpha virt. eigenvalues -- 4.25985 4.35583 4.56801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.539770 0.358277 -0.036204 0.004446 0.000247 0.004836 2 C 0.358277 4.969015 0.489717 -0.036845 -0.040115 -0.028155 3 C -0.036204 0.489717 4.855488 0.437209 -0.064293 -0.040071 4 N 0.004446 -0.036845 0.437209 6.734370 0.467821 -0.031246 5 C 0.000247 -0.040115 -0.064293 0.467821 4.775612 0.503425 6 C 0.004836 -0.028155 -0.040071 -0.031246 0.503425 4.945531 7 C -0.039859 0.527457 -0.027764 -0.041814 -0.029395 0.536224 8 H 0.000025 0.000512 0.005518 -0.054549 0.377106 -0.064664 9 H -0.000094 0.005478 0.000282 0.004636 -0.036248 0.353379 10 H -0.005471 -0.042532 0.004960 -0.000041 0.004743 -0.041905 11 Cl 0.000739 -0.081986 0.264683 -0.075826 0.004838 0.000326 7 8 9 10 11 1 H -0.039859 0.000025 -0.000094 -0.005471 0.000739 2 C 0.527457 0.000512 0.005478 -0.042532 -0.081986 3 C -0.027764 0.005518 0.000282 0.004960 0.264683 4 N -0.041814 -0.054549 0.004636 -0.000041 -0.075826 5 C -0.029395 0.377106 -0.036248 0.004743 0.004838 6 C 0.536224 -0.064664 0.353379 -0.041905 0.000326 7 C 4.841630 0.003583 -0.040911 0.366434 0.004024 8 H 0.003583 0.589180 -0.001785 -0.000171 -0.000167 9 H -0.040911 -0.001785 0.573505 -0.005167 0.000017 10 H 0.366434 -0.000171 -0.005167 0.554580 -0.000152 11 Cl 0.004024 -0.000167 0.000017 -0.000152 16.894293 Mulliken atomic charges: 1 1 H 0.173289 2 C -0.120824 3 C 0.110475 4 N -0.408160 5 C 0.036261 6 C -0.137680 7 C -0.099609 8 H 0.145410 9 H 0.146908 10 H 0.164721 11 Cl -0.010790 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.052465 3 C 0.110475 4 N -0.408160 5 C 0.181671 6 C 0.009228 7 C 0.065111 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl -0.010790 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.063250 2 C -0.190608 3 C 0.702239 4 N -0.501730 5 C 0.241329 6 C -0.120865 7 C 0.129317 8 H -0.000288 9 H 0.034604 10 H 0.037647 11 Cl -0.394895 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.127358 3 C 0.702239 4 N -0.501730 5 C 0.241041 6 C -0.086261 7 C 0.166964 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl -0.394895 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 865.0570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0082 Y= 2.1313 Z= 0.0000 Tot= 3.6867 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8165 YY= -44.2191 ZZ= -48.4344 XY= -1.0380 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3402 YY= 0.9376 ZZ= -3.2778 XY= -1.0380 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.7307 YYY= 8.9058 ZZZ= 0.0000 XYY= 5.3200 XXY= 0.0467 XXZ= 0.0003 XZZ= -5.0759 YZZ= -0.9882 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -740.0859 YYYY= -263.9496 ZZZZ= -49.4646 XXXY= 1.9023 XXXZ= -0.0006 YYYX= -4.3928 YYYZ= 0.0001 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -167.7270 XXZZ= -150.6779 YYZZ= -58.5356 XXYZ= 0.0001 YYXZ= 0.0001 ZZXY= -0.3534 N-N= 3.190245061506D+02 E-N=-2.305970532477D+03 KE= 7.040894706555D+02 Exact polarizability: 94.593 -2.175 67.290 0.000 0.000 25.389 Approx polarizability: 148.985 -2.656 117.557 0.000 0.000 38.217 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000090321 -0.000002308 -0.000000372 2 6 -0.000066684 0.000069739 -0.000001537 3 6 0.000014296 0.000448073 0.000006150 4 7 -0.000215145 -0.001026361 -0.000001184 5 6 0.000339414 0.001009900 -0.000002478 6 6 -0.000164072 -0.000725037 0.000000546 7 6 -0.000062939 0.000466417 -0.000000434 8 1 0.000071889 -0.000152612 0.000000656 9 1 0.000040515 0.000177479 0.000000242 10 1 -0.000095558 -0.000066554 0.000000157 11 17 0.000047962 -0.000198737 -0.000001746 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026361 RMS 0.000318346 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 117 basis functions, 236 primitive gaussians, 117 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.0245061506 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 319.0245061528 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -707.883178826 A.U. after 8 cycles Convg = 0.8666D-08 -V/T = 2.0054 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 117 NOA= 29 NOB= 29 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 62.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54532 -14.34824 -10.28816 -10.24067 -10.22596 Alpha occ. eigenvalues -- -10.21868 -10.21316 -9.46216 -7.22600 -7.21658 Alpha occ. eigenvalues -- -7.21593 -0.97101 -0.85385 -0.82124 -0.75600 Alpha occ. eigenvalues -- -0.65141 -0.62867 -0.53485 -0.50242 -0.48171 Alpha occ. eigenvalues -- -0.44240 -0.42669 -0.42044 -0.38566 -0.33947 Alpha occ. eigenvalues -- -0.31332 -0.30089 -0.27643 -0.26144 Alpha virt. eigenvalues -- -0.03751 -0.02519 0.03316 0.09500 0.13024 Alpha virt. eigenvalues -- 0.13358 0.16051 0.16449 0.23379 0.27224 Alpha virt. eigenvalues -- 0.28158 0.30750 0.36984 0.41003 0.41867 Alpha virt. eigenvalues -- 0.44955 0.46664 0.47476 0.50589 0.54711 Alpha virt. eigenvalues -- 0.57312 0.57806 0.57976 0.58873 0.59109 Alpha virt. eigenvalues -- 0.62216 0.63606 0.63930 0.67233 0.76385 Alpha virt. eigenvalues -- 0.80800 0.81913 0.82140 0.83050 0.83864 Alpha virt. eigenvalues -- 0.86740 0.87827 0.89603 0.92653 0.93637 Alpha virt. eigenvalues -- 0.94781 1.02259 1.03159 1.08961 1.10262 Alpha virt. eigenvalues -- 1.11848 1.19631 1.23029 1.27863 1.38741 Alpha virt. eigenvalues -- 1.43687 1.45235 1.46859 1.48018 1.49601 Alpha virt. eigenvalues -- 1.56263 1.68914 1.77637 1.80231 1.81197 Alpha virt. eigenvalues -- 1.89578 1.94971 2.04608 2.11130 2.12455 Alpha virt. eigenvalues -- 2.15556 2.16073 2.19279 2.27350 2.30586 Alpha virt. eigenvalues -- 2.36604 2.50243 2.53145 2.62896 2.64962 Alpha virt. eigenvalues -- 2.67547 2.68120 2.77024 2.78723 3.04094 Alpha virt. eigenvalues -- 3.34058 4.02798 4.06293 4.13645 4.18607 Alpha virt. eigenvalues -- 4.25964 4.35574 4.56740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.551634 0.357060 -0.036214 0.004503 0.000243 0.004894 2 C 0.357060 4.977179 0.487528 -0.036672 -0.040629 -0.027577 3 C -0.036214 0.487528 4.855705 0.437542 -0.063303 -0.040609 4 N 0.004503 -0.036672 0.437542 6.726596 0.467461 -0.031054 5 C 0.000243 -0.040629 -0.063303 0.467461 4.773872 0.501022 6 C 0.004894 -0.027577 -0.040609 -0.031054 0.501022 4.947627 7 C -0.041360 0.525895 -0.027662 -0.041706 -0.029078 0.536180 8 H 0.000025 0.000503 0.005541 -0.053443 0.378556 -0.064038 9 H -0.000095 0.005462 0.000310 0.004592 -0.035164 0.353521 10 H -0.005660 -0.043939 0.005022 -0.000045 0.004803 -0.042355 11 Cl 0.000881 -0.083085 0.264669 -0.075751 0.004844 0.000305 7 8 9 10 11 1 H -0.041360 0.000025 -0.000095 -0.005660 0.000881 2 C 0.525895 0.000503 0.005462 -0.043939 -0.083085 3 C -0.027662 0.005541 0.000310 0.005022 0.264669 4 N -0.041706 -0.053443 0.004592 -0.000045 -0.075751 5 C -0.029078 0.378556 -0.035164 0.004803 0.004844 6 C 0.536180 -0.064038 0.353521 -0.042355 0.000305 7 C 4.845876 0.003543 -0.041687 0.365453 0.004113 8 H 0.003543 0.575959 -0.001743 -0.000170 -0.000159 9 H -0.041687 -0.001743 0.572320 -0.005241 0.000017 10 H 0.365453 -0.000170 -0.005241 0.566758 -0.000155 11 Cl 0.004113 -0.000159 0.000017 -0.000155 16.894688 Mulliken atomic charges: 1 1 H 0.164090 2 C -0.121725 3 C 0.111472 4 N -0.402023 5 C 0.037374 6 C -0.137916 7 C -0.099567 8 H 0.155425 9 H 0.147708 10 H 0.155530 11 Cl -0.010368 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.042365 3 C 0.111472 4 N -0.402023 5 C 0.192798 6 C 0.009793 7 C 0.055963 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl -0.010368 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.056157 2 C -0.192309 3 C 0.702645 4 N -0.495655 5 C 0.244026 6 C -0.122955 7 C 0.129247 8 H 0.008528 9 H 0.035314 10 H 0.030055 11 Cl -0.395054 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.136152 3 C 0.702645 4 N -0.495655 5 C 0.252554 6 C -0.087641 7 C 0.159303 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl -0.395054 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 865.0881 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0186 Y= 1.8080 Z= -0.1219 Tot= 3.5207 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7983 YY= -44.2763 ZZ= -48.4373 XY= -1.2912 XZ= -0.0276 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3723 YY= 0.8944 ZZ= -3.2667 XY= -1.2912 XZ= -0.0276 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.7515 YYY= 7.3152 ZZZ= -0.1523 XYY= 5.3914 XXY= -0.9027 XXZ= -0.3711 XZZ= -5.0732 YZZ= -1.1660 YYZ= -0.1631 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -739.8770 YYYY= -264.4761 ZZZZ= -49.4733 XXXY= 0.5029 XXXZ= -0.0946 YYYX= -6.0277 YYYZ= -0.0079 ZZZX= -0.0180 ZZZY= -0.0031 XXYY= -167.7716 XXZZ= -150.6661 YYZZ= -58.5654 XXYZ= -0.0001 YYXZ= -0.1073 ZZXY= -0.4951 N-N= 3.190245061528D+02 E-N=-2.305955997445D+03 KE= 7.040899004458D+02 Exact polarizability: 94.621 -2.148 67.356 -0.001 0.000 25.389 Approx polarizability: 149.042 -2.751 117.714 0.012 0.009 38.218 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000011542 -0.000016956 -0.000233359 2 6 0.000083474 0.000059207 0.000144930 3 6 0.000039768 -0.000077591 -0.000224181 4 7 -0.000215293 -0.000044275 0.000448902 5 6 0.000284857 0.000138196 -0.000038481 6 6 -0.000071665 -0.000127123 0.000172982 7 6 -0.000112021 0.000066397 0.000127147 8 1 -0.000057850 -0.000007511 -0.000171959 9 1 0.000006636 0.000037258 -0.000223942 10 1 0.000025827 -0.000010141 -0.000209934 11 17 0.000027809 -0.000017461 0.000207893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448902 RMS 0.000151137 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 117 basis functions, 236 primitive gaussians, 117 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 319.0245061506 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 117 NBsUse= 117 1.00D-06 NBFU= 117 The nuclear repulsion energy is now 319.0245061484 hartrees. Initial guess read from the read-write file: 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. SCF Done: E(RB+HF-LYP) = -707.883178835 A.U. after 8 cycles Convg = 0.8935D-08 -V/T = 2.0054 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 117 NOA= 29 NOB= 29 NVA= 88 NVB= 88 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.25D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 62.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.54532 -14.34824 -10.28816 -10.24067 -10.22596 Alpha occ. eigenvalues -- -10.21868 -10.21316 -9.46216 -7.22600 -7.21658 Alpha occ. eigenvalues -- -7.21593 -0.97101 -0.85385 -0.82124 -0.75600 Alpha occ. eigenvalues -- -0.65141 -0.62867 -0.53485 -0.50242 -0.48171 Alpha occ. eigenvalues -- -0.44240 -0.42669 -0.42044 -0.38566 -0.33947 Alpha occ. eigenvalues -- -0.31332 -0.30089 -0.27643 -0.26144 Alpha virt. eigenvalues -- -0.03751 -0.02519 0.03316 0.09500 0.13024 Alpha virt. eigenvalues -- 0.13358 0.16051 0.16449 0.23379 0.27224 Alpha virt. eigenvalues -- 0.28158 0.30750 0.36984 0.41003 0.41867 Alpha virt. eigenvalues -- 0.44955 0.46664 0.47476 0.50589 0.54711 Alpha virt. eigenvalues -- 0.57312 0.57806 0.57976 0.58873 0.59109 Alpha virt. eigenvalues -- 0.62216 0.63606 0.63930 0.67233 0.76385 Alpha virt. eigenvalues -- 0.80800 0.81913 0.82140 0.83050 0.83864 Alpha virt. eigenvalues -- 0.86740 0.87827 0.89603 0.92653 0.93637 Alpha virt. eigenvalues -- 0.94781 1.02259 1.03159 1.08961 1.10262 Alpha virt. eigenvalues -- 1.11848 1.19631 1.23029 1.27863 1.38741 Alpha virt. eigenvalues -- 1.43687 1.45235 1.46859 1.48018 1.49601 Alpha virt. eigenvalues -- 1.56263 1.68914 1.77637 1.80231 1.81197 Alpha virt. eigenvalues -- 1.89578 1.94971 2.04608 2.11130 2.12455 Alpha virt. eigenvalues -- 2.15556 2.16073 2.19279 2.27350 2.30586 Alpha virt. eigenvalues -- 2.36604 2.50243 2.53145 2.62896 2.64962 Alpha virt. eigenvalues -- 2.67547 2.68120 2.77024 2.78723 3.04094 Alpha virt. eigenvalues -- 3.34058 4.02798 4.06293 4.13645 4.18607 Alpha virt. eigenvalues -- 4.25964 4.35574 4.56740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.551634 0.357060 -0.036214 0.004503 0.000243 0.004894 2 C 0.357060 4.977179 0.487527 -0.036672 -0.040629 -0.027577 3 C -0.036214 0.487527 4.855706 0.437541 -0.063303 -0.040609 4 N 0.004503 -0.036672 0.437541 6.726597 0.467461 -0.031054 5 C 0.000243 -0.040629 -0.063303 0.467461 4.773871 0.501022 6 C 0.004894 -0.027577 -0.040609 -0.031054 0.501022 4.947627 7 C -0.041360 0.525895 -0.027662 -0.041706 -0.029078 0.536180 8 H 0.000025 0.000503 0.005541 -0.053443 0.378556 -0.064038 9 H -0.000095 0.005462 0.000310 0.004592 -0.035164 0.353521 10 H -0.005660 -0.043939 0.005022 -0.000045 0.004803 -0.042355 11 Cl 0.000881 -0.083085 0.264669 -0.075751 0.004844 0.000305 7 8 9 10 11 1 H -0.041360 0.000025 -0.000095 -0.005660 0.000881 2 C 0.525895 0.000503 0.005462 -0.043939 -0.083085 3 C -0.027662 0.005541 0.000310 0.005022 0.264669 4 N -0.041706 -0.053443 0.004592 -0.000045 -0.075751 5 C -0.029078 0.378556 -0.035164 0.004803 0.004844 6 C 0.536180 -0.064038 0.353521 -0.042355 0.000305 7 C 4.845876 0.003543 -0.041687 0.365453 0.004113 8 H 0.003543 0.575960 -0.001743 -0.000170 -0.000159 9 H -0.041687 -0.001743 0.572320 -0.005241 0.000017 10 H 0.365453 -0.000170 -0.005241 0.566757 -0.000155 11 Cl 0.004113 -0.000159 0.000017 -0.000155 16.894688 Mulliken atomic charges: 1 1 H 0.164090 2 C -0.121724 3 C 0.111470 4 N -0.402023 5 C 0.037374 6 C -0.137916 7 C -0.099567 8 H 0.155424 9 H 0.147708 10 H 0.155530 11 Cl -0.010367 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C 0.042365 3 C 0.111470 4 N -0.402023 5 C 0.192799 6 C 0.009793 7 C 0.055963 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl -0.010367 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.056158 2 C -0.192309 3 C 0.702644 4 N -0.495655 5 C 0.244026 6 C -0.122955 7 C 0.129247 8 H 0.008528 9 H 0.035314 10 H 0.030055 11 Cl -0.395053 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.136152 3 C 0.702644 4 N -0.495655 5 C 0.252554 6 C -0.087640 7 C 0.159303 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 Cl -0.395053 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 865.0881 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0186 Y= 1.8080 Z= 0.1220 Tot= 3.5207 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7983 YY= -44.2763 ZZ= -48.4373 XY= -1.2912 XZ= 0.0277 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3724 YY= 0.8944 ZZ= -3.2667 XY= -1.2912 XZ= 0.0277 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.7515 YYY= 7.3152 ZZZ= 0.1524 XYY= 5.3915 XXY= -0.9027 XXZ= 0.3717 XZZ= -5.0732 YZZ= -1.1660 YYZ= 0.1633 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -739.8769 YYYY= -264.4761 ZZZZ= -49.4733 XXXY= 0.5029 XXXZ= 0.0935 YYYX= -6.0277 YYYZ= 0.0081 ZZZX= 0.0177 ZZZY= 0.0032 XXYY= -167.7716 XXZZ= -150.6661 YYZZ= -58.5654 XXYZ= 0.0002 YYXZ= 0.1075 ZZXY= -0.4952 N-N= 3.190245061484D+02 E-N=-2.305955998907D+03 KE= 7.040899005048D+02 Exact polarizability: 94.621 -2.148 67.356 0.001 0.000 25.389 Approx polarizability: 149.042 -2.751 117.714 -0.011 -0.009 38.218 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000011544 -0.000016957 0.000232618 2 6 0.000083472 0.000059214 -0.000148009 3 6 0.000039713 -0.000077551 0.000236487 4 7 -0.000215262 -0.000044318 -0.000451276 5 6 0.000284856 0.000138180 0.000033499 6 6 -0.000071667 -0.000127113 -0.000171880 7 6 -0.000111998 0.000066399 -0.000128010 8 1 -0.000057853 -0.000007504 0.000173286 9 1 0.000006632 0.000037260 0.000224422 10 1 0.000025827 -0.000010146 0.000210246 11 17 0.000027824 -0.000017463 -0.000211382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451276 RMS 0.000152144 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 6.5892918033D-04 Isotropic polarizability= 62.46 Bohr**3. 1 2 3 1 0.946270D+02 2 -0.214851D+01 0.673570D+02 3 0.143199D-03 0.111000D-04 0.253892D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.4114115624D-04 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 17 D= 1.8058964918D-03 Max difference in off-diagonal hyperpolarizabilities= 9.8293887563D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.237426D+03 K= 2 block: 1 2 1 0.153287D+02 2 0.136995D+02 0.368907D+02 K= 3 block: 1 2 3 1 -0.154085D-02 2 -0.313040D-03 0.567559D-03 3 -0.464885D+00 0.976186D-01 -0.376765D-03 Full mass-weighted force constant matrix: Low frequencies --- 0.0022 0.0032 0.0050 3.2837 5.6142 12.1634 Low frequencies --- 177.7079 312.0445 420.0422 Diagonal vibrational polarizability: 8.1108364 1.0626951 3.1671393 Diagonal vibrational hyperpolarizability: 29.5763511 2.7799042 0.0012116 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 177.7076 312.0442 420.0422 Red. masses -- 5.4514 6.8248 14.4057 Frc consts -- 0.1014 0.3915 1.4975 IR Inten -- 0.4114 0.5133 9.2165 Raman Activ -- 2.2841 1.4099 8.7226 Depolar (P) -- 0.7500 0.6980 0.3645 Depolar (U) -- 0.8571 0.8222 0.5342 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.45 0.35 0.35 0.00 0.31 -0.03 0.00 2 6 0.00 0.00 0.29 0.16 0.23 0.00 0.17 -0.12 0.00 3 6 0.00 0.00 0.25 -0.02 0.31 0.00 -0.02 -0.05 0.00 4 7 0.00 0.00 0.26 -0.13 0.27 0.00 0.25 0.10 0.00 5 6 0.00 0.00 0.00 -0.16 0.00 0.00 0.30 0.06 0.00 6 6 0.00 0.00 -0.31 0.02 -0.13 0.00 0.39 0.00 0.00 7 6 0.00 0.00 -0.06 0.19 -0.04 0.00 0.23 -0.09 0.00 8 1 0.00 0.00 -0.01 -0.35 -0.08 0.00 0.22 0.02 0.00 9 1 0.00 0.00 -0.66 0.01 -0.29 0.00 0.40 0.04 0.00 10 1 0.00 0.00 -0.17 0.35 -0.13 0.00 0.10 -0.01 0.00 11 17 0.00 0.00 -0.16 -0.02 -0.23 0.00 -0.50 0.03 0.00 4 5 6 A A A Frequencies -- 420.5484 493.3297 626.4579 Red. masses -- 3.5378 3.2041 7.3962 Frc consts -- 0.3687 0.4594 1.7102 IR Inten -- 3.6437 1.9046 2.6880 Raman Activ -- 0.4219 0.0965 4.5341 Depolar (P) -- 0.7500 0.7500 0.7343 Depolar (U) -- 0.8571 0.8571 0.8468 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.49 0.00 0.00 -0.32 -0.12 0.26 0.00 2 6 0.00 0.00 -0.23 0.00 0.00 -0.01 -0.27 0.17 0.00 3 6 0.00 0.00 0.02 0.00 0.00 0.32 -0.01 0.12 0.00 4 7 0.00 0.00 0.26 0.00 0.00 -0.04 0.24 0.28 0.00 5 6 0.00 0.00 -0.21 0.00 0.00 -0.16 0.21 -0.22 0.00 6 6 0.00 0.00 -0.04 0.00 0.00 0.22 0.02 -0.17 0.00 7 6 0.00 0.00 0.23 0.00 0.00 -0.14 -0.31 -0.29 0.00 8 1 0.00 0.00 -0.51 0.00 0.00 -0.59 -0.03 -0.33 0.00 9 1 0.00 0.00 -0.09 0.00 0.00 0.29 0.05 0.29 0.00 10 1 0.00 0.00 0.52 0.00 0.00 -0.52 -0.20 -0.36 0.00 11 17 0.00 0.00 -0.01 0.00 0.00 -0.03 0.03 0.03 0.00 7 8 9 A A A Frequencies -- 738.4884 745.2552 781.0195 Red. masses -- 7.0483 4.2058 1.3253 Frc consts -- 2.2648 1.3763 0.4763 IR Inten -- 39.3219 0.0172 46.1839 Raman Activ -- 4.6946 0.4982 2.3388 Depolar (P) -- 0.1623 0.7500 0.7500 Depolar (U) -- 0.2793 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.16 0.00 0.00 0.00 -0.63 0.00 0.00 -0.41 2 6 0.06 0.31 0.00 0.00 0.00 -0.15 0.00 0.00 0.08 3 6 0.33 0.00 0.00 0.00 0.00 0.29 0.00 0.00 -0.11 4 7 0.09 -0.17 0.00 0.00 0.00 -0.25 0.00 0.00 0.02 5 6 0.09 -0.30 0.00 0.00 0.00 0.21 0.00 0.00 0.03 6 6 -0.32 -0.03 0.00 0.00 0.00 -0.16 0.00 0.00 0.07 7 6 0.04 0.23 0.00 0.00 0.00 0.20 0.00 0.00 0.06 8 1 0.28 -0.22 0.00 0.00 0.00 0.22 0.00 0.00 -0.33 9 1 -0.31 0.06 0.00 0.00 0.00 -0.52 0.00 0.00 -0.63 10 1 0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.54 11 17 -0.11 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 10 11 12 A A A Frequencies -- 898.7777 975.5280 1003.6296 Red. masses -- 1.2830 1.3892 7.0945 Frc consts -- 0.6106 0.7789 4.2104 IR Inten -- 0.2618 0.1538 9.2384 Raman Activ -- 2.8675 1.5029 17.0618 Depolar (P) -- 0.7500 0.7500 0.1331 Depolar (U) -- 0.8571 0.8571 0.2350 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.72 0.00 0.00 -0.26 0.02 0.50 0.00 2 6 0.00 0.00 -0.12 0.00 0.00 0.06 -0.16 0.38 0.00 3 6 0.00 0.00 0.02 0.00 0.00 -0.03 0.02 0.05 0.00 4 7 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.22 -0.37 0.00 5 6 0.00 0.00 0.06 0.00 0.00 0.15 0.04 0.06 0.00 6 6 0.00 0.00 0.08 0.00 0.00 -0.07 0.38 0.00 0.00 7 6 0.00 0.00 -0.03 0.00 0.00 -0.07 -0.06 -0.10 0.00 8 1 0.00 0.00 -0.39 0.00 0.00 -0.80 0.08 0.08 0.00 9 1 0.00 0.00 -0.53 0.00 0.00 0.31 0.40 0.20 0.00 10 1 0.00 0.00 0.16 0.00 0.00 0.40 -0.01 -0.12 0.00 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 1005.3283 1071.7891 1112.3503 Red. masses -- 1.2923 2.7515 1.8629 Frc consts -- 0.7696 1.8623 1.3580 IR Inten -- 0.0053 11.4567 32.7160 Raman Activ -- 0.2575 17.5505 4.2821 Depolar (P) -- 0.7500 0.1037 0.4488 Depolar (U) -- 0.8571 0.1879 0.6195 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.39 0.45 0.22 0.00 0.59 0.27 0.00 2 6 0.00 0.00 0.06 0.08 0.02 0.00 0.10 -0.03 0.00 3 6 0.00 0.00 0.01 0.09 0.00 0.00 -0.17 0.04 0.00 4 7 0.00 0.00 -0.01 0.04 -0.06 0.00 -0.04 -0.04 0.00 5 6 0.00 0.00 -0.04 -0.01 0.22 0.00 0.08 -0.13 0.00 6 6 0.00 0.00 0.09 -0.17 0.04 0.00 -0.05 0.08 0.00 7 6 0.00 0.00 -0.12 -0.07 -0.23 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.28 0.38 0.41 0.00 0.09 -0.13 0.00 9 1 0.00 0.00 -0.49 -0.19 0.09 0.00 -0.01 0.69 0.00 10 1 0.00 0.00 0.71 0.22 -0.43 0.00 -0.04 0.03 0.00 11 17 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 16 17 18 A A A Frequencies -- 1147.4097 1183.9212 1317.1996 Red. masses -- 2.4495 1.1336 6.1748 Frc consts -- 1.9001 0.9362 6.3122 IR Inten -- 81.6756 2.5934 1.9875 Raman Activ -- 4.7429 3.5797 3.4986 Depolar (P) -- 0.2389 0.6989 0.5752 Depolar (U) -- 0.3857 0.8227 0.7303 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.16 0.00 -0.42 -0.25 0.00 0.39 0.29 0.00 2 6 0.09 -0.08 0.00 -0.04 -0.02 0.00 -0.22 -0.08 0.00 3 6 0.27 0.06 0.00 0.00 0.01 0.00 0.00 0.24 0.00 4 7 -0.09 0.03 0.00 -0.01 0.01 0.00 0.32 -0.18 0.00 5 6 -0.07 -0.03 0.00 -0.03 0.00 0.00 -0.30 -0.11 0.00 6 6 0.05 0.06 0.00 0.01 0.05 0.00 0.01 0.23 0.00 7 6 -0.11 -0.06 0.00 0.06 -0.04 0.00 0.18 -0.10 0.00 8 1 -0.35 -0.16 0.00 -0.14 -0.05 0.00 -0.32 -0.14 0.00 9 1 0.08 0.57 0.00 0.04 0.53 0.00 -0.03 -0.28 0.00 10 1 -0.57 0.21 0.00 0.57 -0.35 0.00 -0.28 0.19 0.00 11 17 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 19 20 21 A A A Frequencies -- 1327.7420 1464.6268 1502.0133 Red. masses -- 1.5109 2.1038 2.0328 Frc consts -- 1.5693 2.6590 2.7020 IR Inten -- 1.2207 63.4310 51.2708 Raman Activ -- 2.4606 0.6685 1.9271 Depolar (P) -- 0.7143 0.7178 0.1709 Depolar (U) -- 0.8334 0.8357 0.2920 Atom AN X Y Z X Y Z X Y Z 1 1 -0.40 -0.29 0.00 0.33 0.08 0.00 -0.40 -0.28 0.00 2 6 0.01 -0.05 0.00 -0.06 -0.13 0.00 0.14 0.04 0.00 3 6 -0.02 0.17 0.00 0.08 0.08 0.00 -0.09 0.11 0.00 4 7 -0.05 -0.02 0.00 -0.11 0.02 0.00 0.03 -0.10 0.00 5 6 0.04 -0.06 0.00 0.10 -0.07 0.00 0.14 0.06 0.00 6 6 -0.01 0.01 0.00 0.04 0.15 0.00 -0.07 0.06 0.00 7 6 0.04 -0.05 0.00 -0.10 0.04 0.00 -0.05 -0.06 0.00 8 1 0.76 0.27 0.00 -0.01 -0.13 0.00 -0.67 -0.31 0.00 9 1 -0.01 -0.06 0.00 0.01 -0.61 0.00 -0.10 -0.32 0.00 10 1 -0.23 0.11 0.00 0.53 -0.35 0.00 -0.15 -0.02 0.00 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1629.2664 1631.4527 3186.9176 Red. masses -- 5.9790 5.2144 1.0891 Frc consts -- 9.3511 8.1771 6.5174 IR Inten -- 46.6306 51.2950 14.9907 Raman Activ -- 11.9142 11.1813 99.3654 Depolar (P) -- 0.7247 0.5756 0.3784 Depolar (U) -- 0.8404 0.7306 0.5490 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.16 0.00 -0.36 -0.19 0.00 -0.02 0.03 0.00 2 6 -0.15 0.11 0.00 0.26 0.18 0.00 0.00 0.00 0.00 3 6 0.06 -0.23 0.00 -0.09 -0.20 0.00 0.00 0.00 0.00 4 7 -0.19 0.13 0.00 0.07 0.08 0.00 0.00 0.00 0.00 5 6 0.18 -0.05 0.00 -0.24 -0.19 0.00 0.03 -0.08 0.00 6 6 -0.13 0.26 0.00 0.12 0.28 0.00 -0.02 0.00 0.00 7 6 0.34 -0.26 0.00 -0.17 -0.09 0.00 0.01 0.01 0.00 8 1 -0.16 -0.20 0.00 0.44 0.08 0.00 -0.39 0.86 0.00 9 1 -0.19 -0.23 0.00 0.10 -0.43 0.00 0.28 -0.02 0.00 10 1 -0.54 0.27 0.00 0.04 -0.25 0.00 -0.06 -0.11 0.00 11 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 3202.2389 3222.5938 3237.2051 Red. masses -- 1.0894 1.0957 1.0950 Frc consts -- 6.5820 6.7046 6.7611 IR Inten -- 9.5226 14.5594 1.7690 Raman Activ -- 83.8112 151.5875 120.0203 Depolar (P) -- 0.7263 0.1900 0.1765 Depolar (U) -- 0.8414 0.3194 0.3000 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 -0.16 0.00 0.10 -0.17 0.00 -0.49 0.82 0.00 2 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.04 -0.07 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 6 6 0.03 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 7 6 -0.04 -0.07 0.00 -0.01 -0.03 0.00 -0.01 -0.02 0.00 8 1 -0.09 0.20 0.00 0.09 -0.20 0.00 0.01 -0.03 0.00 9 1 -0.32 0.02 0.00 0.89 -0.06 0.00 0.10 -0.01 0.00 10 1 0.47 0.77 0.00 0.17 0.28 0.00 0.13 0.21 0.00 11 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 17 and mass 34.96885 Molecular mass: 113.00323 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 306.994071117.911011424.90508 X 0.99999 -0.00317 0.00000 Y 0.00317 0.99999 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28214 0.07748 0.06079 Rotational constants (GHZ): 5.87875 1.61439 1.26657 Zero-point vibrational energy 208358.9 (Joules/Mol) 49.79896 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 255.68 448.96 604.35 605.07 709.79 (Kelvin) 901.33 1062.52 1072.25 1123.71 1293.14 1403.57 1444.00 1446.44 1542.06 1600.42 1650.86 1703.40 1895.15 1910.32 2107.27 2161.06 2344.15 2347.29 4585.26 4607.30 4636.59 4657.61 Zero-point correction= 0.079360 (Hartree/Particle) Thermal correction to Energy= 0.084721 Thermal correction to Enthalpy= 0.085666 Thermal correction to Gibbs Free Energy= 0.049643 Sum of electronic and zero-point Energies= -707.803774 Sum of electronic and thermal Energies= -707.798412 Sum of electronic and thermal Enthalpies= -707.797468 Sum of electronic and thermal Free Energies= -707.833491 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.163 19.972 75.817 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.082 Rotational 0.889 2.981 27.683 Vibrational 51.386 14.011 8.051 Vibration 1 0.628 1.870 2.352 Vibration 2 0.700 1.651 1.351 Vibration 3 0.783 1.427 0.892 Vibration 4 0.783 1.426 0.890 Vibration 5 0.849 1.265 0.675 Q Log10(Q) Ln(Q) Total Bot 0.146579D-22 -22.833928 -52.577063 Total V=0 0.466578D+14 13.668925 31.473862 Vib (Bot) 0.124014D-35 -35.906528 -82.677835 Vib (Bot) 1 0.113112D+01 0.053509 0.123209 Vib (Bot) 2 0.605261D+00 -0.218058 -0.502096 Vib (Bot) 3 0.418015D+00 -0.378809 -0.872239 Vib (Bot) 4 0.417350D+00 -0.379500 -0.873831 Vib (Bot) 5 0.335118D+00 -0.474803 -1.093273 Vib (V=0) 0.394753D+01 0.596325 1.373089 Vib (V=0) 1 0.173670D+01 0.239726 0.551988 Vib (V=0) 2 0.128507D+01 0.108928 0.250816 Vib (V=0) 3 0.115172D+01 0.061346 0.141255 Vib (V=0) 4 0.115129D+01 0.061185 0.140885 Vib (V=0) 5 0.110192D+01 0.042149 0.097051 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.472162D+08 7.674091 17.670249 Rotational 0.250327D+06 5.398508 12.430524 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000018368 0.000000370 0.000009668 2 6 -0.000101811 0.000001538 -0.000009683 3 6 0.000003733 -0.000006156 0.000087516 4 7 0.000208267 0.000001193 -0.000069396 5 6 -0.000315877 0.000002485 0.000022270 6 6 0.000125482 -0.000000551 0.000074435 7 6 0.000064234 0.000000435 -0.000113429 8 1 0.000053725 -0.000000662 -0.000023165 9 1 -0.000023739 -0.000000240 -0.000029394 10 1 -0.000016623 -0.000000157 0.000022085 11 17 -0.000015758 0.000001744 0.000029093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315877 RMS 0.000080164 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 H 0.000018( 1) 0.000000( 12) 0.000010( 23) 2 C -0.000102( 2) 0.000002( 13) -0.000010( 24) 3 C 0.000004( 3) -0.000006( 14) 0.000088( 25) 4 N 0.000208( 4) 0.000001( 15) -0.000069( 26) 5 C -0.000316( 5) 0.000002( 16) 0.000022( 27) 6 C 0.000125( 6) -0.000001( 17) 0.000074( 28) 7 C 0.000064( 7) 0.000000( 18) -0.000113( 29) 8 H 0.000054( 8) -0.000001( 19) -0.000023( 30) 9 H -0.000024( 9) 0.000000( 20) -0.000029( 31) 10 H -0.000017( 10) 0.000000( 21) 0.000022( 32) 11 Cl -0.000016( 11) 0.000002( 22) 0.000029( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000315877 RMS 0.000080164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00763 0.02028 0.02490 0.03496 0.05222 Eigenvalues --- 0.05617 0.05639 0.06677 0.08820 0.10896 Eigenvalues --- 0.11864 0.17382 0.17617 0.20228 0.20350 Eigenvalues --- 0.25368 0.28663 0.37549 0.49157 0.59702 Eigenvalues --- 0.79261 0.85180 0.89207 1.08854 1.11055 Eigenvalues --- 1.25271 1.29951 Angle between quadratic step and forces= 56.20 degrees. Linear search not attempted -- first point. TrRot= -0.000050 0.000002 0.000006 0.000001 0.000006 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.44043 0.00002 0.00000 0.00048 0.00041 -1.44002 Y1 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 Z1 -3.84776 0.00001 0.00000 0.00001 0.00002 -3.84774 X2 -1.46710 -0.00010 0.00000 -0.00011 -0.00017 -1.46728 Y2 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 Z2 -1.79974 -0.00001 0.00000 -0.00003 -0.00002 -1.79975 X3 0.78397 0.00000 0.00000 -0.00003 -0.00009 0.78389 Y3 0.00008 -0.00001 0.00000 -0.00006 -0.00005 0.00003 Z3 -0.41748 0.00009 0.00000 0.00032 0.00032 -0.41715 X4 0.93301 0.00021 0.00000 0.00036 0.00032 0.93333 Y4 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00003 Z4 2.07231 -0.00007 0.00000 0.00011 0.00011 2.07242 X5 -1.25048 -0.00032 0.00000 -0.00031 -0.00034 -1.25082 Y5 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00011 Z5 3.36020 0.00002 0.00000 0.00008 0.00010 3.36030 X6 -3.61598 0.00013 0.00000 0.00020 0.00017 -3.61581 Y6 -0.00013 0.00000 0.00000 0.00001 0.00000 -0.00013 Z6 2.20529 0.00007 0.00000 -0.00003 0.00000 2.20530 X7 -3.71441 0.00006 0.00000 0.00012 0.00007 -3.71434 Y7 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00007 Z7 -0.43201 -0.00011 0.00000 -0.00026 -0.00023 -0.43224 X8 -1.07691 0.00005 0.00000 0.00057 0.00056 -1.07636 Y8 -0.00017 0.00000 0.00000 0.00001 0.00001 -0.00016 Z8 5.40884 -0.00002 0.00000 -0.00007 -0.00005 5.40879 X9 -5.32533 -0.00002 0.00000 -0.00024 -0.00027 -5.32561 Y9 -0.00021 0.00000 0.00000 0.00002 0.00001 -0.00020 Z9 3.33856 -0.00003 0.00000 -0.00067 -0.00063 3.33793 X10 -5.51600 -0.00002 0.00000 -0.00024 -0.00030 -5.51629 Y10 -0.00009 0.00000 0.00000 0.00002 0.00001 -0.00008 Z10 -1.41673 0.00002 0.00000 0.00040 0.00044 -1.41630 X11 3.67127 -0.00002 0.00000 -0.00029 -0.00035 3.67092 Y11 0.00010 0.00000 0.00000 0.00003 0.00004 0.00014 Z11 -2.08745 0.00003 0.00000 -0.00004 -0.00006 -2.08751 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.000634 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-1.734044D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C5H4Cl1N1|PCUSER|16-Dec-2010|0||# B3 LYP/6-31G* POP=FULL GFPRINT FREQ=RAMAN||2-Chloropyridine||0,1|H,-0.762 2415917,0.0000377752,-2.036148059|C,-0.7763571636,0.0000180704,-0.9523 787971|C,0.4148603482,0.0000442234,-0.2209199097|N,0.4937270982,-0.000 0083803,1.0966183071|C,-0.6617238419,-0.0000652363,1.7781413917|C,-1.9 134950535,-0.0000707218,1.1669913654|C,-1.9655833142,-0.0000337955,-0. 2286075081|H,-0.5698787467,-0.0000917313,2.8622343664|H,-2.8180448906, -0.0001088141,1.7666901473|H,-2.9189388649,-0.0000459164,-0.7497014876 |Cl,1.9427534445,0.000053617,-1.1046330805||Version=x86-Win32-G03RevB. 04|State=1-A|HF=-707.8831335|RMSD=3.597e-009|RMSF=8.016e-005|Dipole=-1 .3841288,-0.0000268,-0.0232739|DipoleDeriv=0.0820375,-0.0000016,0.0094 243,-0.0000017,0.1232895,0.0000037,0.0095015,0.0000039,-0.0368805,-0.5 101032,-0.0000132,0.2201439,-0.0000038,-0.0775097,0.,0.0677257,0.00000 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,-0.00005372,0.00000066,0.00002317,0.00002374,0.00000024,0.00002939,0. 00001662,0.00000016,-0.00002209,0.00001576,-0.00000174,-0.00002909|||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 34 minutes 31.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 00:25:01 2010.