Entering Gaussian System, Link 0=g03 Input=a0005.gjf Output=a0005.log Initial command: l1.exe .\gxx.inp a0005.log /scrdir=.\ Entering Link 1 = l1.exe PID= 1432. 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 10-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; ---------------------- 2,2,2-Trichloroethanol ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.53346 0.07262 0.07722 C 0.01212 0.08658 0.11508 H -1.8701 1.11195 0.10497 H -1.86794 -0.433 0.9939 Cl 0.68019 0.98204 -1.28372 Cl 0.61526 -1.623 0.07419 Cl 0.53618 0.86539 1.65183 O -2.05241 -0.49987 -1.0871 H -1.85243 -1.4504 -1.07474 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 6 0 -1.533461 0.072616 0.077216 2 6 0 0.012124 0.086579 0.115077 3 1 0 -1.870102 1.111946 0.104967 4 1 0 -1.867937 -0.432999 0.993896 5 17 0 0.680191 0.982039 -1.283722 6 17 0 0.615259 -1.623003 0.074188 7 17 0 0.536183 0.865391 1.651826 8 8 0 -2.052412 -0.499873 -1.087104 9 1 0 -1.852427 -1.450400 -1.074740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546112 0.000000 3 H 1.092842 2.143421 0.000000 4 H 1.099010 2.139372 1.782429 0.000000 5 Cl 2.753082 1.790196 2.906773 3.699032 0.000000 6 Cl 2.737177 1.813316 3.695662 2.903143 2.938432 7 Cl 2.718698 1.800773 2.871197 2.810424 2.941392 8 O 1.397389 2.459975 2.013015 2.090231 3.114778 9 H 1.936057 2.693421 2.820928 2.305341 3.517753 6 7 8 9 6 Cl 0.000000 7 Cl 2.947423 0.000000 8 O 3.118732 4.008305 0.000000 9 H 2.727508 4.301454 0.971416 0.000000 Stoichiometry C2H3Cl3O Framework group C1[X(C2H3Cl3O)] Deg. of freedom 21 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 6 0 -0.832028 0.011383 1.292416 2 6 0 0.122277 0.012804 0.075961 3 1 0 -0.576812 0.877128 1.908575 4 1 0 -0.618096 -0.904199 1.861421 5 17 0 -0.057924 1.516123 -0.879215 6 17 0 -0.264789 -1.413459 -0.974785 7 17 0 1.812600 -0.134391 0.679222 8 8 0 -2.178070 0.137078 0.938767 9 1 0 -2.450095 -0.675301 0.480846 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8669054 1.5489563 1.3962773 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.572305680609 0.021509878440 2.442311753152 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 C1 Shell 2 SP 3 bf 2 - 5 -1.572305680609 0.021509878440 2.442311753152 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 C1 Shell 3 SP 1 bf 6 - 9 -1.572305680609 0.021509878440 2.442311753152 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.572305680609 0.021509878440 2.442311753152 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.231069466778 0.024195590564 0.143544772066 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 6 SP 3 bf 17 - 20 0.231069466778 0.024195590564 0.143544772066 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 7 SP 1 bf 21 - 24 0.231069466778 0.024195590564 0.143544772066 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.231069466778 0.024195590564 0.143544772066 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 -1.090016241784 1.657531653505 3.606683475434 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 -1.090016241784 1.657531653505 3.606683475434 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -1.168032118457 -1.708688511570 3.517575370633 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -1.168032118457 -1.708688511570 3.517575370633 0.1612777588D+00 0.1000000000D+01 Atom Cl5 Shell 13 S 6 bf 35 - 35 -0.109461386178 2.865057998354 -1.661475588327 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 Cl5 Shell 14 SP 6 bf 36 - 39 -0.109461386178 2.865057998354 -1.661475588327 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 Cl5 Shell 15 SP 3 bf 40 - 43 -0.109461386178 2.865057998354 -1.661475588327 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 Cl5 Shell 16 SP 1 bf 44 - 47 -0.109461386178 2.865057998354 -1.661475588327 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl5 Shell 17 D 1 bf 48 - 53 -0.109461386178 2.865057998354 -1.661475588327 0.7500000000D+00 0.1000000000D+01 Atom Cl6 Shell 18 S 6 bf 54 - 54 -0.500379109931 -2.671051199387 -1.842077535779 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 Cl6 Shell 19 SP 6 bf 55 - 58 -0.500379109931 -2.671051199387 -1.842077535779 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 Cl6 Shell 20 SP 3 bf 59 - 62 -0.500379109931 -2.671051199387 -1.842077535779 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 Cl6 Shell 21 SP 1 bf 63 - 66 -0.500379109931 -2.671051199387 -1.842077535779 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl6 Shell 22 D 1 bf 67 - 72 -0.500379109931 -2.671051199387 -1.842077535779 0.7500000000D+00 0.1000000000D+01 Atom Cl7 Shell 23 S 6 bf 73 - 73 3.425318358586 -0.253963045501 1.283543377333 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 Cl7 Shell 24 SP 6 bf 74 - 77 3.425318358586 -0.253963045501 1.283543377333 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 Cl7 Shell 25 SP 3 bf 78 - 81 3.425318358586 -0.253963045501 1.283543377333 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 Cl7 Shell 26 SP 1 bf 82 - 85 3.425318358586 -0.253963045501 1.283543377333 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl7 Shell 27 D 1 bf 86 - 91 3.425318358586 -0.253963045501 1.283543377333 0.7500000000D+00 0.1000000000D+01 Atom O8 Shell 28 S 6 bf 92 - 92 -4.115956216621 0.259039338862 1.774012447168 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 29 SP 3 bf 93 - 96 -4.115956216621 0.259039338862 1.774012447168 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 30 SP 1 bf 97 - 100 -4.115956216621 0.259039338862 1.774012447168 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 31 D 1 bf 101 - 106 -4.115956216621 0.259039338862 1.774012447168 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 32 S 3 bf 107 - 107 -4.630008285926 -1.276134475773 0.908668120424 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 33 S 1 bf 108 - 108 -4.630008285926 -1.276134475773 0.908668120424 0.1612777588D+00 0.1000000000D+01 There are 108 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. 108 basis functions, 252 primitive gaussians, 108 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 456.0756979700 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 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) (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) 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) = -1533.80261909 A.U. after 14 cycles Convg = 0.5764D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 108 NOA= 37 NOB= 37 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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= 30 IRICut= 30 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 25 vectors were produced by pass 5. 4 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.06D-15 Conv= 1.00D-12. Inverted reduced A of dimension 167 with in-core refinement. Isotropic polarizability for W= 0.000000 55.32 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.57462-101.57338-101.56893 -19.17805 -10.37907 Alpha occ. eigenvalues -- -10.27777 -9.49149 -9.49022 -9.48566 -7.25585 Alpha occ. eigenvalues -- -7.25474 -7.25037 -7.24542 -7.24513 -7.24394 Alpha occ. eigenvalues -- -7.24387 -7.23938 -7.23916 -1.05830 -0.94651 Alpha occ. eigenvalues -- -0.84646 -0.84371 -0.74285 -0.61707 -0.54822 Alpha occ. eigenvalues -- -0.50370 -0.50015 -0.46258 -0.44116 -0.37321 Alpha occ. eigenvalues -- -0.35980 -0.35818 -0.33973 -0.33150 -0.32498 Alpha occ. eigenvalues -- -0.31333 -0.30325 Alpha virt. eigenvalues -- -0.04793 -0.00682 0.00124 0.06711 0.11877 Alpha virt. eigenvalues -- 0.14573 0.16068 0.19700 0.29912 0.35698 Alpha virt. eigenvalues -- 0.36427 0.39546 0.40536 0.41617 0.43431 Alpha virt. eigenvalues -- 0.45872 0.46543 0.49218 0.49808 0.49927 Alpha virt. eigenvalues -- 0.50565 0.52976 0.57730 0.58254 0.64619 Alpha virt. eigenvalues -- 0.66099 0.76337 0.79807 0.82214 0.83017 Alpha virt. eigenvalues -- 0.83900 0.84255 0.85284 0.85414 0.86726 Alpha virt. eigenvalues -- 0.88295 0.88864 0.90046 0.93564 0.98345 Alpha virt. eigenvalues -- 0.98484 1.03491 1.04713 1.06825 1.13023 Alpha virt. eigenvalues -- 1.16505 1.18908 1.27577 1.45657 1.51195 Alpha virt. eigenvalues -- 1.55322 1.58966 1.69757 1.76786 1.87091 Alpha virt. eigenvalues -- 1.88010 2.02400 2.06515 2.12169 2.18287 Alpha virt. eigenvalues -- 2.32742 2.36677 2.45918 2.59985 2.82787 Alpha virt. eigenvalues -- 3.74204 3.99283 4.24786 4.26449 4.27045 Alpha virt. eigenvalues -- 4.37270 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.57462-101.57338-101.56893 -19.17805 -10.37907 1 1 C 1S -0.00001 -0.00001 0.00000 0.00000 0.00082 2 2S 0.00000 0.00001 0.00001 0.00027 -0.00040 3 2PX -0.00001 -0.00002 -0.00002 -0.00036 0.00000 4 2PY 0.00001 0.00000 -0.00001 0.00009 0.00000 5 2PZ 0.00002 0.00001 0.00002 -0.00009 0.00001 6 3S 0.00010 0.00003 0.00006 -0.00161 0.00526 7 3PX -0.00004 -0.00006 -0.00003 0.00126 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-0.01284 0.00000 0.00000 89 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 90 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00000 0.00000 0.00001 0.00000 98 3PX 0.00000 0.00000 0.00001 0.00009 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3PZ 1.03752 82 4S 0.00000 0.27733 83 4PX 0.00000 0.00000 0.10827 84 4PY 0.00000 0.00000 0.00000 0.30077 85 4PZ 0.32674 0.00000 0.00000 0.00000 0.27133 86 5XX 0.00000 -0.00878 0.00000 0.00000 0.00000 87 5YY 0.00000 -0.00125 0.00000 0.00000 0.00000 88 5ZZ 0.00000 -0.00184 0.00000 0.00000 0.00000 89 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 90 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00001 0.00015 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 97 3S 0.00000 -0.00004 0.00033 0.00001 0.00006 98 3PX 0.00000 0.00016 0.00204 0.00000 0.00007 99 3PY 0.00000 -0.00001 -0.00002 0.00005 0.00000 100 3PZ 0.00000 0.00003 0.00012 0.00000 0.00004 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00002 0.00010 0.00002 0.00001 86 87 88 89 90 86 5XX 0.00660 87 5YY -0.00044 0.00163 88 5ZZ -0.00024 0.00040 0.00142 89 5XY 0.00000 0.00000 0.00000 0.00126 90 5XZ 0.00000 0.00000 0.00000 0.00000 0.00261 91 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 5YZ 0.00029 92 8 O 1S 0.00000 2.07469 93 2S 0.00000 -0.04137 0.50700 94 2PX 0.00000 0.00000 0.00000 0.57995 95 2PY 0.00000 0.00000 0.00000 0.00000 0.67756 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 -0.03933 0.43167 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.17213 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.21741 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 -0.00054 -0.00007 0.00000 0.00000 102 4YY 0.00000 -0.00053 0.00020 0.00000 0.00000 103 4ZZ 0.00000 -0.00047 -0.00246 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 9 H 1S 0.00000 -0.00108 0.01840 0.00608 0.06350 108 2S 0.00000 0.00107 -0.01454 0.00202 0.01775 96 97 98 99 100 96 2PZ 0.76600 97 3S 0.00000 0.72331 98 3PX 0.00000 0.00000 0.21266 99 3PY 0.00000 0.00000 0.00000 0.28259 100 3PZ 0.26852 0.00000 0.00000 0.00000 0.38066 101 4XX 0.00000 -0.00354 0.00000 0.00000 0.00000 102 4YY 0.00000 -0.00885 0.00000 0.00000 0.00000 103 4ZZ 0.00000 -0.00307 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 9 H 1S 0.01939 0.00812 0.00367 0.07732 0.02143 108 2S 0.00502 -0.05325 0.00194 0.03487 0.00862 101 102 103 104 105 101 4XX 0.00161 102 4YY -0.00014 0.00393 103 4ZZ -0.00001 -0.00001 0.00043 104 4XY 0.00000 0.00000 0.00000 0.00169 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00086 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 9 H 1S -0.00110 0.00961 0.00027 0.00006 -0.00002 108 2S -0.00133 0.00504 0.00071 0.00000 -0.00001 106 107 108 106 4YZ 0.00191 107 9 H 1S 0.00388 0.19439 108 2S 0.00031 0.05892 0.05907 Gross orbital populations: 1 1 1 C 1S 1.99199 2 2S 0.69329 3 2PX 0.59444 4 2PY 0.77383 5 2PZ 0.68074 6 3S 0.52444 7 3PX 0.12786 8 3PY 0.35018 9 3PZ 0.22859 10 4XX 0.00657 11 4YY 0.00764 12 4ZZ -0.00470 13 4XY 0.01114 14 4XZ 0.01973 15 4YZ 0.01195 16 2 C 1S 1.99256 17 2S 0.70778 18 2PX 0.62623 19 2PY 0.56143 20 2PZ 0.66068 21 3S 0.73911 22 3PX 0.30830 23 3PY 0.31846 24 3PZ 0.31942 25 4XX 0.00391 26 4YY 0.00571 27 4ZZ -0.00012 28 4XY 0.01053 29 4XZ 0.01422 30 4YZ 0.01781 31 3 H 1S 0.52875 32 2S 0.27458 33 4 H 1S 0.53025 34 2S 0.29674 35 5 Cl 1S 1.99865 36 2S 1.98803 37 2PX 1.99248 38 2PY 1.98925 39 2PZ 1.99126 40 3S 1.47648 41 3PX 1.33199 42 3PY 1.03530 43 3PZ 1.22228 44 4S 0.51569 45 4PX 0.60793 46 4PY 0.30915 47 4PZ 0.50260 48 5XX -0.02145 49 5YY 0.00229 50 5ZZ -0.01407 51 5XY 0.00297 52 5XZ 0.00149 53 5YZ 0.01187 54 6 Cl 1S 1.99865 55 2S 1.98807 56 2PX 1.99216 57 2PY 1.98976 58 2PZ 1.99107 59 3S 1.47385 60 3PX 1.30407 61 3PY 1.08081 62 3PZ 1.20575 63 4S 0.52537 64 4PX 0.60137 65 4PY 0.36009 66 4PZ 0.49699 67 5XX -0.01952 68 5YY -0.00298 69 5ZZ -0.01315 70 5XY 0.00327 71 5XZ 0.00222 72 5YZ 0.01131 73 7 Cl 1S 1.99865 74 2S 1.98805 75 2PX 1.98858 76 2PY 1.99248 77 2PZ 1.99195 78 3S 1.47560 79 3PX 0.98195 80 3PY 1.32934 81 3PZ 1.27912 82 4S 0.51860 83 4PX 0.25603 84 4PY 0.61483 85 4PZ 0.56419 86 5XX 0.01009 87 5YY -0.02126 88 5ZZ -0.01860 89 5XY 0.00336 90 5XZ 0.00765 91 5YZ 0.00085 92 8 O 1S 1.99243 93 2S 0.90391 94 2PX 0.86764 95 2PY 0.98055 96 2PZ 1.07510 97 3S 0.97218 98 3PX 0.48490 99 3PY 0.59389 100 3PZ 0.68307 101 4XX 0.00908 102 4YY 0.00976 103 4ZZ -0.00543 104 4XY 0.00538 105 4XZ 0.00314 106 4YZ 0.00671 107 9 H 1S 0.47270 108 2S 0.11617 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.964335 0.229574 0.379491 0.365655 -0.055972 -0.053910 2 C 0.229574 5.613339 -0.042789 -0.055367 0.212306 0.196287 3 H 0.379491 -0.042789 0.525952 -0.034103 -0.003036 0.005545 4 H 0.365655 -0.055367 -0.034103 0.580283 0.006274 -0.002370 5 Cl -0.055972 0.212306 -0.003036 0.006274 16.918736 -0.074144 6 Cl -0.053910 0.196287 0.005545 -0.002370 -0.074144 16.970216 7 Cl -0.052511 0.198645 0.002836 0.004839 -0.066974 -0.066352 8 O 0.270369 -0.059776 -0.037217 -0.031499 0.007198 -0.001581 9 H -0.029345 -0.006210 0.006658 -0.006725 -0.000209 0.015483 7 8 9 1 C -0.052511 0.270369 -0.029345 2 C 0.198645 -0.059776 -0.006210 3 H 0.002836 -0.037217 0.006658 4 H 0.004839 -0.031499 -0.006725 5 Cl -0.066974 0.007198 -0.000209 6 Cl -0.066352 -0.001581 0.015483 7 Cl 16.937698 0.003111 0.000161 8 O 0.003111 8.193937 0.237757 9 H 0.000161 0.237757 0.371301 Mulliken atomic charges: 1 1 C -0.017686 2 C -0.286008 3 H 0.196663 4 H 0.173012 5 Cl 0.055821 6 Cl 0.010826 7 Cl 0.038545 8 O -0.582300 9 H 0.411128 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.351988 2 C -0.286008 3 H 0.000000 4 H 0.000000 5 Cl 0.055821 6 Cl 0.010826 7 Cl 0.038545 8 O -0.171172 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.391155 2 C 1.078087 3 H 0.005895 4 H -0.040914 5 Cl -0.356752 6 Cl -0.399744 7 Cl -0.383912 8 O -0.574846 9 H 0.281031 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.356136 2 C 1.078087 3 H 0.000000 4 H 0.000000 5 Cl -0.356752 6 Cl -0.399744 7 Cl -0.383912 8 O -0.293815 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 991.7836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4430 Y= -1.1475 Z= 0.9990 Tot= 1.5847 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7479 YY= -54.8101 ZZ= -54.5658 XY= 3.6618 XZ= 1.2301 YZ= -0.6172 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3733 YY= 0.5645 ZZ= 0.8088 XY= 3.6618 XZ= 1.2301 YZ= -0.6172 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4149 YYY= 0.9285 ZZZ= 1.7474 XYY= -4.7078 XXY= -10.1287 XXZ= -4.4485 XZZ= 0.2293 YZZ= 0.3532 YYZ= -1.6010 XYZ= 1.5791 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -483.6391 YYYY= -373.4607 ZZZZ= -324.8050 XXXY= 23.2195 XXXZ= 19.5021 YYYX= 3.0854 YYYZ= -1.6267 ZZZX= 0.2579 ZZZY= 1.4854 XXYY= -146.0374 XXZZ= -146.8424 YYZZ= -108.7107 XXYZ= -5.2674 YYXZ= -0.4918 ZZXY= 1.2651 N-N= 4.560756979700D+02 E-N=-4.550695661336D+03 KE= 1.528263729138D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.57462 136.90701 2 (A)--O -101.57338 136.90703 3 (A)--O -101.56893 136.90702 4 (A)--O -19.17805 29.02840 5 (A)--O -10.37907 15.89546 6 (A)--O -10.27777 15.88607 7 (A)--O -9.49149 21.54680 8 (A)--O -9.49022 21.54694 9 (A)--O -9.48566 21.54705 10 (A)--O -7.25585 20.53277 11 (A)--O -7.25474 20.53218 12 (A)--O -7.25037 20.53185 13 (A)--O -7.24542 20.55203 14 (A)--O -7.24513 20.55321 15 (A)--O -7.24394 20.55321 16 (A)--O -7.24387 20.55331 17 (A)--O -7.23938 20.55325 18 (A)--O -7.23916 20.55344 19 (A)--O -1.05830 2.46746 20 (A)--O -0.94651 2.31488 21 (A)--O -0.84646 3.08080 22 (A)--O -0.84371 3.07638 23 (A)--O -0.74285 1.98857 24 (A)--O -0.61707 2.27073 25 (A)--O -0.54822 1.66726 26 (A)--O -0.50370 1.77529 27 (A)--O -0.50015 1.68541 28 (A)--O -0.46258 1.96310 29 (A)--O -0.44116 1.88668 30 (A)--O -0.37321 2.08378 31 (A)--O -0.35980 2.30270 32 (A)--O -0.35818 2.30774 33 (A)--O -0.33973 2.28860 34 (A)--O -0.33150 2.47706 35 (A)--O -0.32498 2.49869 36 (A)--O -0.31333 2.60320 37 (A)--O -0.30325 2.30648 38 (A)--V -0.04793 2.61218 39 (A)--V -0.00682 2.26713 40 (A)--V 0.00124 2.19776 41 (A)--V 0.06711 1.37103 42 (A)--V 0.11877 1.19945 43 (A)--V 0.14573 1.21747 44 (A)--V 0.16068 1.76610 45 (A)--V 0.19700 2.06021 46 (A)--V 0.29912 2.21081 47 (A)--V 0.35698 2.41605 48 (A)--V 0.36427 2.47847 49 (A)--V 0.39546 2.63281 50 (A)--V 0.40536 2.78503 51 (A)--V 0.41617 2.82209 52 (A)--V 0.43431 2.63654 53 (A)--V 0.45872 2.71633 54 (A)--V 0.46543 2.66482 55 (A)--V 0.49218 2.17836 56 (A)--V 0.49808 2.19517 57 (A)--V 0.49927 2.29947 58 (A)--V 0.50565 2.53615 59 (A)--V 0.52976 2.31658 60 (A)--V 0.57730 2.48173 61 (A)--V 0.58254 2.43304 62 (A)--V 0.64619 2.48072 63 (A)--V 0.66099 2.35393 64 (A)--V 0.76337 2.46477 65 (A)--V 0.79807 2.55007 66 (A)--V 0.82214 2.63530 67 (A)--V 0.83017 2.56076 68 (A)--V 0.83900 2.91692 69 (A)--V 0.84255 2.63855 70 (A)--V 0.85284 2.72741 71 (A)--V 0.85414 2.68908 72 (A)--V 0.86726 2.67602 73 (A)--V 0.88295 2.74429 74 (A)--V 0.88864 2.66362 75 (A)--V 0.90046 2.68453 76 (A)--V 0.93564 2.89658 77 (A)--V 0.98345 2.99350 78 (A)--V 0.98484 2.85880 79 (A)--V 1.03491 2.89826 80 (A)--V 1.04713 2.97990 81 (A)--V 1.06825 3.28215 82 (A)--V 1.13023 3.00701 83 (A)--V 1.16505 2.86573 84 (A)--V 1.18908 2.82481 85 (A)--V 1.27577 2.79546 86 (A)--V 1.45657 2.87506 87 (A)--V 1.51195 2.88088 88 (A)--V 1.55322 2.82531 89 (A)--V 1.58966 2.80598 90 (A)--V 1.69757 3.18455 91 (A)--V 1.76786 3.02218 92 (A)--V 1.87091 3.28090 93 (A)--V 1.88010 3.37891 94 (A)--V 2.02400 3.72161 95 (A)--V 2.06515 3.74528 96 (A)--V 2.12169 3.87892 97 (A)--V 2.18287 3.62536 98 (A)--V 2.32742 3.77771 99 (A)--V 2.36677 3.78996 100 (A)--V 2.45918 3.81381 101 (A)--V 2.59985 4.19051 102 (A)--V 2.82787 4.63394 103 (A)--V 3.74204 10.48134 104 (A)--V 3.99283 11.74077 105 (A)--V 4.24786 12.92360 106 (A)--V 4.26449 14.76527 107 (A)--V 4.27045 14.54812 108 (A)--V 4.37270 11.22358 Total kinetic energy from orbitals= 1.528263729138D+03 Exact polarizability: 57.471 0.824 58.043 5.850 0.366 50.451 Approx polarizability: 83.729 0.321 88.505 12.317 1.116 72.347 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081191 -0.000000499 -0.000077001 2 6 0.000057429 0.000167142 0.000095082 3 1 0.000032138 0.000003087 0.000035462 4 1 0.000014203 0.000003124 0.000014966 5 17 -0.000017948 -0.000037001 0.000001807 6 17 0.000005398 -0.000059368 -0.000005563 7 17 -0.000030910 -0.000040438 -0.000081174 8 8 0.000014406 -0.000029821 0.000037821 9 1 0.000006475 -0.000006225 -0.000021399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167142 RMS 0.000052017 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000081( 1) 0.000000( 10) -0.000077( 19) 2 C 0.000057( 2) 0.000167( 11) 0.000095( 20) 3 H 0.000032( 3) 0.000003( 12) 0.000035( 21) 4 H 0.000014( 4) 0.000003( 13) 0.000015( 22) 5 Cl -0.000018( 5) -0.000037( 14) 0.000002( 23) 6 Cl 0.000005( 6) -0.000059( 15) -0.000006( 24) 7 Cl -0.000031( 7) -0.000040( 16) -0.000081( 25) 8 O 0.000014( 8) -0.000030( 17) 0.000038( 26) 9 H 0.000006( 9) -0.000006( 18) -0.000021( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000167142 RMS 0.000052017 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. 108 basis functions, 252 primitive gaussians, 108 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 456.0756979700 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 The nuclear repulsion energy is now 456.0756979700 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) = -1533.80305117 A.U. after 9 cycles Convg = 0.9036D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 108 NOA= 37 NOB= 37 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.59D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 55.37 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.57628-101.57452-101.56918 -19.17388 -10.37953 Alpha occ. eigenvalues -- -10.27593 -9.49321 -9.49136 -9.48589 -7.25765 Alpha occ. eigenvalues -- -7.25574 -7.25061 -7.24697 -7.24690 -7.24527 Alpha occ. eigenvalues -- -7.24499 -7.23960 -7.23939 -1.05436 -0.94720 Alpha occ. eigenvalues -- -0.84792 -0.84417 -0.74160 -0.61638 -0.54585 Alpha occ. eigenvalues -- -0.50300 -0.50021 -0.46239 -0.43964 -0.37089 Alpha occ. eigenvalues -- -0.36102 -0.35890 -0.33966 -0.33244 -0.32544 Alpha occ. eigenvalues -- -0.31428 -0.30031 Alpha virt. eigenvalues -- -0.04905 -0.00790 0.00095 0.07227 0.12051 Alpha virt. eigenvalues -- 0.14724 0.16158 0.19932 0.29747 0.35586 Alpha virt. eigenvalues -- 0.36236 0.39562 0.40325 0.41535 0.43335 Alpha virt. eigenvalues -- 0.45776 0.46567 0.49234 0.49625 0.49800 Alpha virt. eigenvalues -- 0.50563 0.52966 0.57779 0.58256 0.64599 Alpha virt. eigenvalues -- 0.66126 0.76726 0.79818 0.82235 0.82865 Alpha virt. eigenvalues -- 0.84057 0.84209 0.85178 0.85462 0.86707 Alpha virt. eigenvalues -- 0.88199 0.89005 0.90150 0.93577 0.98483 Alpha virt. eigenvalues -- 0.98733 1.03432 1.04772 1.07072 1.13198 Alpha virt. eigenvalues -- 1.16572 1.18844 1.27714 1.45725 1.51356 Alpha virt. eigenvalues -- 1.55473 1.59261 1.69946 1.77093 1.87213 Alpha virt. eigenvalues -- 1.88127 2.02462 2.06571 2.12333 2.18472 Alpha virt. eigenvalues -- 2.32947 2.36914 2.46326 2.60149 2.83163 Alpha virt. eigenvalues -- 3.74654 3.99282 4.24689 4.26448 4.26970 Alpha virt. eigenvalues -- 4.37297 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960024 0.226241 0.379726 0.365300 -0.055824 -0.053725 2 C 0.226241 5.622266 -0.043376 -0.056078 0.212660 0.197527 3 H 0.379726 -0.043376 0.528011 -0.034456 -0.003070 0.005555 4 H 0.365300 -0.056078 -0.034456 0.582212 0.006294 -0.002396 5 Cl -0.055824 0.212660 -0.003070 0.006294 16.916410 -0.074116 6 Cl -0.053725 0.197527 0.005555 -0.002396 -0.074116 16.966288 7 Cl -0.052097 0.192647 0.002862 0.004900 -0.066904 -0.066247 8 O 0.274038 -0.060177 -0.037397 -0.031292 0.007335 -0.001367 9 H -0.028844 -0.006278 0.006620 -0.006740 -0.000246 0.014891 7 8 9 1 C -0.052097 0.274038 -0.028844 2 C 0.192647 -0.060177 -0.006278 3 H 0.002862 -0.037397 0.006620 4 H 0.004900 -0.031292 -0.006740 5 Cl -0.066904 0.007335 -0.000246 6 Cl -0.066247 -0.001367 0.014891 7 Cl 16.957071 0.003133 0.000160 8 O 0.003133 8.184596 0.238623 9 H 0.000160 0.238623 0.367355 Mulliken atomic charges: 1 1 C -0.014840 2 C -0.285433 3 H 0.195525 4 H 0.172254 5 Cl 0.057461 6 Cl 0.013591 7 Cl 0.024474 8 O -0.577492 9 H 0.414460 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.352939 2 C -0.285433 3 H 0.000000 4 H 0.000000 5 Cl 0.057461 6 Cl 0.013591 7 Cl 0.024474 8 O -0.163032 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.390911 2 C 1.082747 3 H 0.005269 4 H -0.041589 5 Cl -0.354899 6 Cl -0.395365 7 Cl -0.401748 8 O -0.569587 9 H 0.284262 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.354590 2 C 1.082747 3 H 0.000000 4 H 0.000000 5 Cl -0.354899 6 Cl -0.395365 7 Cl -0.401748 8 O -0.285325 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 991.7976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7194 Y= -1.1515 Z= 0.9710 Tot= 1.6692 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.8015 YY= -54.7715 ZZ= -54.5696 XY= 3.6959 XZ= 1.1106 YZ= -0.6046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4206 YY= 0.6094 ZZ= 0.8112 XY= 3.6959 XZ= 1.1106 YZ= -0.6046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1269 YYY= 0.9029 ZZZ= 1.6596 XYY= -4.9909 XXY= -10.1304 XXZ= -4.5106 XZZ= -0.1232 YZZ= 0.3452 YYZ= -1.6819 XYZ= 1.5854 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.1683 YYYY= -373.1916 ZZZZ= -324.8134 XXXY= 23.4544 XXXZ= 18.3373 YYYX= 3.1516 YYYZ= -1.5842 ZZZX= -0.0310 ZZZY= 1.5232 XXYY= -146.0099 XXZZ= -146.8736 YYZZ= -108.6559 XXYZ= -5.2067 YYXZ= -0.4377 ZZXY= 1.3036 N-N= 4.560756979700D+02 E-N=-4.550695043740D+03 KE= 1.528263549313D+03 Exact polarizability: 57.595 0.806 58.065 5.841 0.351 50.454 Approx polarizability: 83.919 0.300 88.588 12.289 1.090 72.338 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001598144 0.000081965 0.000246819 2 6 -0.001701235 0.000062268 -0.000947604 3 1 0.000030637 0.000045631 0.000026470 4 1 0.000101237 -0.000108897 0.000011578 5 17 0.000243571 -0.000186749 0.000108173 6 17 0.000424376 0.000237423 0.000132178 7 17 0.001307611 -0.000092422 0.000370166 8 8 0.001923020 -0.000015671 -0.000074181 9 1 -0.000731075 -0.000023549 0.000126402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001923020 RMS 0.000691582 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. 108 basis functions, 252 primitive gaussians, 108 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 456.0756979700 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 The nuclear repulsion energy is now 456.0756979700 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) = -1533.80239225 A.U. after 9 cycles Convg = 0.8937D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 108 NOA= 37 NOB= 37 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.88D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 55.28 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.57474-101.57049-101.56869 -19.18226 -10.37860 Alpha occ. eigenvalues -- -10.27961 -9.49164 -9.48724 -9.48544 -7.25597 Alpha occ. eigenvalues -- -7.25186 -7.25014 -7.24558 -7.24529 -7.24093 Alpha occ. eigenvalues -- -7.24085 -7.23916 -7.23895 -1.06227 -0.94584 Alpha occ. eigenvalues -- -0.84558 -0.84266 -0.74413 -0.61782 -0.55062 Alpha occ. eigenvalues -- -0.50462 -0.50006 -0.46273 -0.44260 -0.37585 Alpha occ. eigenvalues -- -0.35903 -0.35717 -0.33978 -0.33058 -0.32442 Alpha occ. eigenvalues -- -0.31223 -0.30593 Alpha virt. eigenvalues -- -0.04688 -0.00573 0.00155 0.06189 0.11705 Alpha virt. eigenvalues -- 0.14421 0.15978 0.19470 0.30065 0.35794 Alpha virt. eigenvalues -- 0.36591 0.39530 0.40707 0.41767 0.43516 Alpha virt. eigenvalues -- 0.45967 0.46523 0.49175 0.49974 0.50068 Alpha virt. eigenvalues -- 0.50615 0.52993 0.57665 0.58271 0.64640 Alpha virt. eigenvalues -- 0.66073 0.75935 0.79790 0.82151 0.83177 Alpha virt. eigenvalues -- 0.83702 0.84289 0.85344 0.85475 0.86754 Alpha virt. eigenvalues -- 0.88396 0.88723 0.89946 0.93540 0.98170 Alpha virt. eigenvalues -- 0.98269 1.03544 1.04648 1.06598 1.12856 Alpha virt. eigenvalues -- 1.16438 1.18977 1.27443 1.45588 1.51031 Alpha virt. eigenvalues -- 1.55170 1.58673 1.69564 1.76481 1.86968 Alpha virt. eigenvalues -- 1.87894 2.02335 2.06457 2.12007 2.18103 Alpha virt. eigenvalues -- 2.32536 2.36440 2.45511 2.59822 2.82410 Alpha virt. eigenvalues -- 3.73751 3.99284 4.24855 4.26452 4.27139 Alpha virt. eigenvalues -- 4.37246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.969143 0.232662 0.379245 0.365980 -0.056123 -0.054096 2 C 0.232662 5.605192 -0.042205 -0.054658 0.211873 0.194970 3 H 0.379245 -0.042205 0.523905 -0.033757 -0.003007 0.005536 4 H 0.365980 -0.054658 -0.033757 0.578372 0.006257 -0.002348 5 Cl -0.056123 0.211873 -0.003007 0.006257 16.921145 -0.074184 6 Cl -0.054096 0.194970 0.005536 -0.002348 -0.074184 16.974193 7 Cl -0.052888 0.204272 0.002815 0.004788 -0.067038 -0.066457 8 O 0.266519 -0.059346 -0.037039 -0.031704 0.007063 -0.001800 9 H -0.029847 -0.006141 0.006697 -0.006709 -0.000170 0.016098 7 8 9 1 C -0.052888 0.266519 -0.029847 2 C 0.204272 -0.059346 -0.006141 3 H 0.002815 -0.037039 0.006697 4 H 0.004788 -0.031704 -0.006709 5 Cl -0.067038 0.007063 -0.000170 6 Cl -0.066457 -0.001800 0.016098 7 Cl 16.918640 0.003091 0.000163 8 O 0.003091 8.203407 0.236829 9 H 0.000163 0.236829 0.375320 Mulliken atomic charges: 1 1 C -0.020595 2 C -0.286619 3 H 0.197810 4 H 0.173778 5 Cl 0.054184 6 Cl 0.008088 7 Cl 0.052614 8 O -0.587020 9 H 0.407760 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.350994 2 C -0.286619 3 H 0.000000 4 H 0.000000 5 Cl 0.054184 6 Cl 0.008088 7 Cl 0.052614 8 O -0.179260 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.391221 2 C 1.074056 3 H 0.006567 4 H -0.040187 5 Cl -0.358731 6 Cl -0.404259 7 Cl -0.366380 8 O -0.580126 9 H 0.277839 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.357601 2 C 1.074056 3 H 0.000000 4 H 0.000000 5 Cl -0.358731 6 Cl -0.404259 7 Cl -0.366380 8 O -0.302286 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 991.7709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1672 Y= -1.1435 Z= 1.0271 Tot= 1.5462 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.6953 YY= -54.8493 ZZ= -54.5621 XY= 3.6274 XZ= 1.3484 YZ= -0.6295 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3264 YY= 0.5196 ZZ= 0.8068 XY= 3.6274 XZ= 1.3484 YZ= -0.6295 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2906 YYY= 0.9542 ZZZ= 1.8350 XYY= -4.4241 XXY= -10.1254 XXZ= -4.3864 XZZ= 0.5808 YZZ= 0.3613 YYZ= -1.5201 XYZ= 1.5728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -483.1307 YYYY= -373.7330 ZZZZ= -324.7990 XXXY= 22.9824 XXXZ= 20.6575 YYYX= 3.0183 YYYZ= -1.6686 ZZZX= 0.5445 ZZZY= 1.4482 XXYY= -146.0678 XXZZ= -146.8127 YYZZ= -108.7667 XXYZ= -5.3274 YYXZ= -0.5466 ZZXY= 1.2263 N-N= 4.560756979700D+02 E-N=-4.550695773011D+03 KE= 1.528263824790D+03 Exact polarizability: 57.373 0.841 58.020 5.855 0.381 50.450 Approx polarizability: 83.588 0.341 88.428 12.342 1.142 72.365 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001401636 -0.000005214 -0.000187286 2 6 0.002018936 0.000125816 0.001054250 3 1 0.000060056 -0.000074241 -0.000041196 4 1 -0.000059541 0.000095394 -0.000017986 5 17 -0.000299573 0.000126826 -0.000105276 6 17 -0.000488011 -0.000338586 -0.000188599 7 17 -0.001429110 0.000106971 -0.000418249 8 8 -0.001901301 -0.000061015 0.000074927 9 1 0.000696906 0.000024048 -0.000170585 ------------------------------------------------------------------- Cartesian Forces: Max 0.002018936 RMS 0.000722662 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. 108 basis functions, 252 primitive gaussians, 108 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 456.0756979700 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 The nuclear repulsion energy is now 456.0756979700 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) = -1533.80357587 A.U. after 9 cycles Convg = 0.9160D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 108 NOA= 37 NOB= 37 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 55.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.57315-101.57259-101.57108 -19.17782 -10.37899 Alpha occ. eigenvalues -- -10.27768 -9.48998 -9.48938 -9.48790 -7.25452 Alpha occ. eigenvalues -- -7.25382 -7.25253 -7.24370 -7.24363 -7.24327 Alpha occ. eigenvalues -- -7.24299 -7.24165 -7.24144 -1.05804 -0.94646 Alpha occ. eigenvalues -- -0.84547 -0.84458 -0.74276 -0.61697 -0.54816 Alpha occ. eigenvalues -- -0.50324 -0.49994 -0.46324 -0.44094 -0.37338 Alpha occ. eigenvalues -- -0.35917 -0.35797 -0.33984 -0.33047 -0.32613 Alpha occ. eigenvalues -- -0.31349 -0.30323 Alpha virt. eigenvalues -- -0.04764 -0.00619 0.00040 0.06901 0.11832 Alpha virt. eigenvalues -- 0.14643 0.16077 0.19728 0.29892 0.35715 Alpha virt. eigenvalues -- 0.36441 0.39560 0.40524 0.41577 0.43358 Alpha virt. eigenvalues -- 0.45830 0.46721 0.49281 0.49743 0.49947 Alpha virt. eigenvalues -- 0.50569 0.52981 0.57737 0.58259 0.64665 Alpha virt. eigenvalues -- 0.66058 0.76392 0.79808 0.82293 0.83030 Alpha virt. eigenvalues -- 0.83886 0.84266 0.85269 0.85368 0.86737 Alpha virt. eigenvalues -- 0.88292 0.88835 0.90092 0.93572 0.98362 Alpha virt. eigenvalues -- 0.98459 1.03537 1.04676 1.06853 1.12999 Alpha virt. eigenvalues -- 1.16507 1.18918 1.27583 1.45626 1.51199 Alpha virt. eigenvalues -- 1.55350 1.58965 1.69756 1.76774 1.87099 Alpha virt. eigenvalues -- 1.88014 2.02412 2.06513 2.12180 2.18295 Alpha virt. eigenvalues -- 2.32747 2.36680 2.45929 2.59991 2.82784 Alpha virt. eigenvalues -- 3.74204 3.99291 4.24799 4.26556 4.26939 Alpha virt. eigenvalues -- 4.37272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.963078 0.229752 0.378089 0.367823 -0.056007 -0.053782 2 C 0.229752 5.613417 -0.043372 -0.054641 0.207520 0.200509 3 H 0.378089 -0.043372 0.534677 -0.034056 -0.002988 0.005569 4 H 0.367823 -0.054641 -0.034056 0.570319 0.006263 -0.002482 5 Cl -0.056007 0.207520 -0.002988 0.006263 16.935981 -0.074094 6 Cl -0.053782 0.200509 0.005569 -0.002482 -0.074094 16.954209 7 Cl -0.052385 0.198965 0.003062 0.004550 -0.066971 -0.066276 8 O 0.270313 -0.060004 -0.037759 -0.031077 0.007422 -0.001627 9 H -0.029330 -0.006022 0.006677 -0.006567 -0.000219 0.015486 7 8 9 1 C -0.052385 0.270313 -0.029330 2 C 0.198965 -0.060004 -0.006022 3 H 0.003062 -0.037759 0.006677 4 H 0.004550 -0.031077 -0.006567 5 Cl -0.066971 0.007422 -0.000219 6 Cl -0.066276 -0.001627 0.015486 7 Cl 16.936189 0.003112 0.000161 8 O 0.003112 8.196501 0.238609 9 H 0.000161 0.238609 0.367180 Mulliken atomic charges: 1 1 C -0.017550 2 C -0.286125 3 H 0.190101 4 H 0.179868 5 Cl 0.043092 6 Cl 0.022487 7 Cl 0.039593 8 O -0.585490 9 H 0.414025 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.352418 2 C -0.286125 3 H 0.000000 4 H 0.000000 5 Cl 0.043092 6 Cl 0.022487 7 Cl 0.039593 8 O -0.171465 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.391134 2 C 1.077005 3 H 0.000843 4 H -0.035448 5 Cl -0.371760 6 Cl -0.385326 7 Cl -0.382442 8 O -0.578835 9 H 0.284829 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.356529 2 C 1.077005 3 H 0.000000 4 H 0.000000 5 Cl -0.371760 6 Cl -0.385326 7 Cl -0.382442 8 O -0.294006 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 991.7740 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4471 Y= -1.4262 Z= 0.9972 Tot= 1.7968 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7199 YY= -54.8277 ZZ= -54.5632 XY= 3.7150 XZ= 1.2536 YZ= -0.5334 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3496 YY= 0.5426 ZZ= 0.8071 XY= 3.7150 XZ= 1.2536 YZ= -0.5334 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4239 YYY= -0.3197 ZZZ= 1.7322 XYY= -4.7485 XXY= -10.4847 XXZ= -4.4587 XZZ= 0.2288 YZZ= -0.1899 YYZ= -1.5794 XYZ= 1.5813 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -483.3721 YYYY= -373.7175 ZZZZ= -324.7760 XXXY= 23.3572 XXXZ= 19.6034 YYYX= 3.3084 YYYZ= -0.7571 ZZZX= 0.3190 ZZZY= 1.5893 XXYY= -145.9692 XXZZ= -146.8376 YYZZ= -108.7016 XXYZ= -5.3470 YYXZ= -0.4311 ZZXY= 1.4155 N-N= 4.560756979700D+02 E-N=-4.550700974289D+03 KE= 1.528262949482D+03 Exact polarizability: 57.457 0.846 58.005 5.835 0.398 50.445 Approx polarizability: 83.718 0.416 88.399 12.301 1.249 72.339 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041648 -0.000155714 0.000094216 2 6 0.000148905 -0.002597411 0.000106816 3 1 0.000056040 0.000003657 0.000106861 4 1 0.000007199 0.000103841 -0.000144701 5 17 -0.000135645 0.001156236 -0.000536347 6 17 0.000220260 0.001052291 0.000499106 7 17 -0.000173188 0.000331923 -0.000070058 8 8 0.000017573 0.000408415 -0.000177981 9 1 -0.000099496 -0.000303237 0.000122087 ------------------------------------------------------------------- Cartesian Forces: Max 0.002597411 RMS 0.000619732 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. 108 basis functions, 252 primitive gaussians, 108 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 456.0756979700 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 The nuclear repulsion energy is now 456.0756979700 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) = -1533.80186958 A.U. after 9 cycles Convg = 0.8254D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 108 NOA= 37 NOB= 37 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 55.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.57668-101.57361-101.56681 -19.17830 -10.37914 Alpha occ. eigenvalues -- -10.27787 -9.49362 -9.49046 -9.48345 -7.25790 Alpha occ. eigenvalues -- -7.25498 -7.24824 -7.24758 -7.24729 -7.24419 Alpha occ. eigenvalues -- -7.24411 -7.23713 -7.23692 -1.05856 -0.94661 Alpha occ. eigenvalues -- -0.84781 -0.84247 -0.74294 -0.61721 -0.54832 Alpha occ. eigenvalues -- -0.50420 -0.50037 -0.46194 -0.44138 -0.37306 Alpha occ. eigenvalues -- -0.36076 -0.35846 -0.33975 -0.33247 -0.32364 Alpha occ. eigenvalues -- -0.31293 -0.30325 Alpha virt. eigenvalues -- -0.04833 -0.00744 0.00216 0.06520 0.11884 Alpha virt. eigenvalues -- 0.14538 0.16059 0.19672 0.29913 0.35664 Alpha virt. eigenvalues -- 0.36384 0.39422 0.40582 0.41765 0.43489 Alpha virt. eigenvalues -- 0.45926 0.46373 0.49154 0.49755 0.49936 Alpha virt. eigenvalues -- 0.50658 0.52980 0.57723 0.58250 0.64570 Alpha virt. eigenvalues -- 0.66144 0.76279 0.79794 0.82127 0.82996 Alpha virt. eigenvalues -- 0.83915 0.84221 0.85287 0.85475 0.86724 Alpha virt. eigenvalues -- 0.88307 0.88889 0.90016 0.93558 0.98329 Alpha virt. eigenvalues -- 0.98508 1.03426 1.04765 1.06800 1.13048 Alpha virt. eigenvalues -- 1.16504 1.18899 1.27571 1.45688 1.51190 Alpha virt. eigenvalues -- 1.55293 1.58966 1.69758 1.76797 1.87083 Alpha virt. eigenvalues -- 1.88005 2.02388 2.06517 2.12157 2.18278 Alpha virt. eigenvalues -- 2.32737 2.36674 2.45907 2.59978 2.82789 Alpha virt. eigenvalues -- 3.74203 3.99274 4.24768 4.26290 4.27203 Alpha virt. eigenvalues -- 4.37268 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.965853 0.229356 0.380785 0.363349 -0.055945 -0.054050 2 C 0.229356 5.613816 -0.042212 -0.056098 0.216897 0.191872 3 H 0.380785 -0.042212 0.517376 -0.034147 -0.003082 0.005520 4 H 0.363349 -0.056098 -0.034147 0.590423 0.006284 -0.002253 5 Cl -0.055945 0.216897 -0.003082 0.006284 16.901688 -0.074219 6 Cl -0.054050 0.191872 0.005520 -0.002253 -0.074219 16.986434 7 Cl -0.052664 0.198273 0.002614 0.005133 -0.066983 -0.066431 8 O 0.270431 -0.059552 -0.036681 -0.031924 0.006977 -0.001534 9 H -0.029357 -0.006398 0.006639 -0.006887 -0.000198 0.015478 7 8 9 1 C -0.052664 0.270431 -0.029357 2 C 0.198273 -0.059552 -0.006398 3 H 0.002614 -0.036681 0.006639 4 H 0.005133 -0.031924 -0.006887 5 Cl -0.066983 0.006977 -0.000198 6 Cl -0.066431 -0.001534 0.015478 7 Cl 16.939278 0.003110 0.000162 8 O 0.003110 8.191387 0.236871 9 H 0.000162 0.236871 0.375474 Mulliken atomic charges: 1 1 C -0.017759 2 C -0.285955 3 H 0.203189 4 H 0.166120 5 Cl 0.068581 6 Cl -0.000817 7 Cl 0.037508 8 O -0.579085 9 H 0.408217 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.351550 2 C -0.285955 3 H 0.000000 4 H 0.000000 5 Cl 0.068581 6 Cl -0.000817 7 Cl 0.037508 8 O -0.170868 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.391158 2 C 1.079716 3 H 0.010929 4 H -0.046396 5 Cl -0.341942 6 Cl -0.414354 7 Cl -0.385492 8 O -0.570861 9 H 0.277244 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.355690 2 C 1.079716 3 H 0.000000 4 H 0.000000 5 Cl -0.341942 6 Cl -0.414354 7 Cl -0.385492 8 O -0.293617 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 991.7953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4391 Y= -0.8686 Z= 1.0007 Tot= 1.3960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7760 YY= -54.7942 ZZ= -54.5692 XY= 3.6084 XZ= 1.2062 YZ= -0.7010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3962 YY= 0.5856 ZZ= 0.8106 XY= 3.6084 XZ= 1.2062 YZ= -0.7010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4065 YYY= 2.1770 ZZZ= 1.7611 XYY= -4.6663 XXY= -9.7719 XXZ= -4.4382 XZZ= 0.2299 YZZ= 0.8967 YYZ= -1.6216 XYZ= 1.5768 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -483.9084 YYYY= -373.2218 ZZZZ= -324.8428 XXXY= 23.0803 XXXZ= 19.3995 YYYX= 2.8615 YYYZ= -2.4959 ZZZX= 0.1969 ZZZY= 1.3812 XXYY= -146.1080 XXZZ= -146.8480 YYZZ= -108.7272 XXYZ= -5.1878 YYXZ= -0.5530 ZZXY= 1.1142 N-N= 4.560756979700D+02 E-N=-4.550689633524D+03 KE= 1.528264377734D+03 Exact polarizability: 57.491 0.801 58.088 5.864 0.334 50.459 Approx polarizability: 83.745 0.227 88.635 12.334 0.982 72.363 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169198 0.000236505 -0.000057077 2 6 0.000193823 0.002784594 0.000017295 3 1 0.000035678 -0.000020680 -0.000114145 4 1 0.000035327 -0.000130485 0.000145039 5 17 0.000083354 -0.001173913 0.000537116 6 17 -0.000275320 -0.001194465 -0.000560678 7 17 -0.000003082 -0.000318641 0.000014286 8 8 0.000028963 -0.000487120 0.000178838 9 1 0.000070454 0.000304204 -0.000160674 ------------------------------------------------------------------- Cartesian Forces: Max 0.002784594 RMS 0.000664421 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. 108 basis functions, 252 primitive gaussians, 108 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 456.0756979700 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 The nuclear repulsion energy is now 456.0756979700 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) = -1533.80196643 A.U. after 9 cycles Convg = 0.7113D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 108 NOA= 37 NOB= 37 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.64D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 55.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.57429-101.57320-101.56759 -19.18048 -10.37905 Alpha occ. eigenvalues -- -10.28077 -9.49117 -9.49002 -9.48428 -7.25566 Alpha occ. eigenvalues -- -7.25443 -7.24903 -7.24492 -7.24484 -7.24392 Alpha occ. eigenvalues -- -7.24363 -7.23797 -7.23776 -1.06072 -0.94629 Alpha occ. eigenvalues -- -0.84622 -0.84264 -0.74480 -0.61787 -0.55015 Alpha occ. eigenvalues -- -0.50459 -0.50132 -0.46296 -0.44255 -0.37552 Alpha occ. eigenvalues -- -0.35903 -0.35737 -0.34058 -0.33097 -0.32391 Alpha occ. eigenvalues -- -0.31250 -0.30519 Alpha virt. eigenvalues -- -0.04717 -0.00690 0.00181 0.06541 0.11401 Alpha virt. eigenvalues -- 0.14131 0.15871 0.19452 0.30063 0.35739 Alpha virt. eigenvalues -- 0.36455 0.39795 0.40580 0.41750 0.43457 Alpha virt. eigenvalues -- 0.45771 0.46546 0.49118 0.49822 0.49994 Alpha virt. eigenvalues -- 0.50732 0.52927 0.57568 0.58205 0.64555 Alpha virt. eigenvalues -- 0.66088 0.76080 0.79756 0.82098 0.82950 Alpha virt. eigenvalues -- 0.83823 0.84333 0.85238 0.85483 0.86735 Alpha virt. eigenvalues -- 0.88368 0.88489 0.89971 0.93566 0.98209 Alpha virt. eigenvalues -- 0.98411 1.03501 1.04775 1.06724 1.12911 Alpha virt. eigenvalues -- 1.16327 1.18940 1.27475 1.45552 1.51049 Alpha virt. eigenvalues -- 1.55163 1.58744 1.69596 1.76598 1.86954 Alpha virt. eigenvalues -- 1.87867 2.02277 2.06477 2.11972 2.18080 Alpha virt. eigenvalues -- 2.32521 2.36450 2.45672 2.59782 2.82514 Alpha virt. eigenvalues -- 3.73950 3.99257 4.24622 4.26581 4.27103 Alpha virt. eigenvalues -- 4.37165 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.963830 0.232066 0.377918 0.363505 -0.055917 -0.053759 2 C 0.232066 5.608782 -0.042789 -0.055469 0.214749 0.198598 3 H 0.377918 -0.042789 0.534672 -0.035213 -0.002872 0.005601 4 H 0.363505 -0.055469 -0.035213 0.589536 0.006314 -0.002203 5 Cl -0.055917 0.214749 -0.002872 0.006314 16.908831 -0.073983 6 Cl -0.053759 0.198598 0.005601 -0.002203 -0.073983 16.959117 7 Cl -0.052835 0.196295 0.002989 0.005025 -0.067144 -0.066460 8 O 0.271026 -0.059889 -0.037631 -0.031824 0.006833 -0.001868 9 H -0.029314 -0.005970 0.006722 -0.006776 -0.000193 0.015670 7 8 9 1 C -0.052835 0.271026 -0.029314 2 C 0.196295 -0.059889 -0.005970 3 H 0.002989 -0.037631 0.006722 4 H 0.005025 -0.031824 -0.006776 5 Cl -0.067144 0.006833 -0.000193 6 Cl -0.066460 -0.001868 0.015670 7 Cl 16.945707 0.003133 0.000166 8 O 0.003133 8.195226 0.238035 9 H 0.000166 0.238035 0.369228 Mulliken atomic charges: 1 1 C -0.016518 2 C -0.286373 3 H 0.190601 4 H 0.167104 5 Cl 0.063383 6 Cl 0.019287 7 Cl 0.033125 8 O -0.583041 9 H 0.412432 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.341187 2 C -0.286373 3 H 0.000000 4 H 0.000000 5 Cl 0.063383 6 Cl 0.019287 7 Cl 0.033125 8 O -0.170609 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.396740 2 C 1.073076 3 H 0.000170 4 H -0.046800 5 Cl -0.348002 6 Cl -0.390135 7 Cl -0.390795 8 O -0.577828 9 H 0.283575 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.350111 2 C 1.073076 3 H 0.000000 4 H 0.000000 5 Cl -0.348002 6 Cl -0.390135 7 Cl -0.390795 8 O -0.294254 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 991.8009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4711 Y= -1.1493 Z= 0.7566 Tot= 1.4544 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.8238 YY= -54.6893 ZZ= -54.6340 XY= 3.6854 XZ= 1.2427 YZ= -0.6079 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4414 YY= 0.6931 ZZ= 0.7484 XY= 3.6854 XZ= 1.2427 YZ= -0.6079 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6502 YYY= 0.9416 ZZZ= 0.7465 XYY= -4.7466 XXY= -10.1411 XXZ= -4.8235 XZZ= 0.2509 YZZ= 0.3408 YYZ= -2.0778 XYZ= 1.5745 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.2489 YYYY= -372.6005 ZZZZ= -325.4316 XXXY= 23.3425 XXXZ= 19.3556 YYYX= 3.1487 YYYZ= -1.6178 ZZZX= 0.5007 ZZZY= 1.5411 XXYY= -145.9915 XXZZ= -147.2458 YYZZ= -108.4012 XXYZ= -5.2469 YYXZ= -0.4090 ZZXY= 1.3223 N-N= 4.560756979700D+02 E-N=-4.550680271595D+03 KE= 1.528262365450D+03 Exact polarizability: 57.468 0.809 58.076 5.851 0.359 50.483 Approx polarizability: 83.681 0.302 88.647 12.315 1.102 72.412 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077067 0.000122725 -0.000501827 2 6 -0.000714375 0.000118638 -0.001499384 3 1 0.000030707 0.000093834 -0.000029782 4 1 0.000032610 -0.000176883 0.000039212 5 17 0.000076643 -0.000495101 0.000577649 6 17 0.000122975 0.000428237 0.000647290 7 17 0.000402831 -0.000043421 0.000462770 8 8 -0.000109977 -0.000203663 0.000900263 9 1 0.000081520 0.000155633 -0.000596190 ------------------------------------------------------------------- Cartesian Forces: Max 0.001499384 RMS 0.000468281 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. 108 basis functions, 252 primitive gaussians, 108 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 456.0756979700 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 108 RedAO= T NBF= 108 NBsUse= 108 1.00D-06 NBFU= 108 The nuclear repulsion energy is now 456.0756979700 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) = -1533.80345190 A.U. after 9 cycles Convg = 0.7092D-08 -V/T = 2.0036 S**2 = 0.0000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 37 NBE= 37 NFC= 0 NFV= 0 NROrb= 108 NOA= 37 NOB= 37 NVA= 71 NVB= 71 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 55.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.57606-101.57248-101.57029 -19.17564 -10.37909 Alpha occ. eigenvalues -- -10.27478 -9.49298 -9.48927 -9.48706 -7.25729 Alpha occ. eigenvalues -- -7.25384 -7.25173 -7.24692 -7.24665 -7.24298 Alpha occ. eigenvalues -- -7.24291 -7.24080 -7.24058 -1.05588 -0.94676 Alpha occ. eigenvalues -- -0.84708 -0.84440 -0.74093 -0.61630 -0.54634 Alpha occ. eigenvalues -- -0.50297 -0.49898 -0.46215 -0.43967 -0.37096 Alpha occ. eigenvalues -- -0.36085 -0.35886 -0.33905 -0.33190 -0.32598 Alpha occ. eigenvalues -- -0.31410 -0.30124 Alpha virt. eigenvalues -- -0.04874 -0.00674 0.00068 0.06879 0.12353 Alpha virt. eigenvalues -- 0.15014 0.16264 0.19950 0.29752 0.35646 Alpha virt. eigenvalues -- 0.36380 0.39305 0.40452 0.41535 0.43398 Alpha virt. eigenvalues -- 0.45960 0.46547 0.49276 0.49801 0.49881 Alpha virt. eigenvalues -- 0.50422 0.53029 0.57865 0.58337 0.64684 Alpha virt. eigenvalues -- 0.66111 0.76588 0.79853 0.82303 0.83071 Alpha virt. eigenvalues -- 0.83987 0.84168 0.85334 0.85358 0.86719 Alpha virt. eigenvalues -- 0.88225 0.89241 0.90133 0.93562 0.98478 Alpha virt. eigenvalues -- 0.98561 1.03481 1.04646 1.06933 1.13137 Alpha virt. eigenvalues -- 1.16680 1.18878 1.27681 1.45761 1.51340 Alpha virt. eigenvalues -- 1.55478 1.59190 1.69917 1.76974 1.87227 Alpha virt. eigenvalues -- 1.88152 2.02521 2.06550 2.12368 2.18494 Alpha virt. eigenvalues -- 2.32961 2.36906 2.46164 2.60188 2.83060 Alpha virt. eigenvalues -- 3.74457 3.99307 4.24948 4.26308 4.26992 Alpha virt. eigenvalues -- 4.37378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.965332 0.226876 0.380925 0.367660 -0.056027 -0.054058 2 C 0.226876 5.618442 -0.042772 -0.055247 0.209729 0.193837 3 H 0.380925 -0.042772 0.517397 -0.033010 -0.003193 0.005490 4 H 0.367660 -0.055247 -0.033010 0.571197 0.006236 -0.002529 5 Cl -0.056027 0.209729 -0.003193 0.006236 16.928755 -0.074300 6 Cl -0.054058 0.193837 0.005490 -0.002529 -0.074300 16.981427 7 Cl -0.052193 0.200924 0.002687 0.004657 -0.066811 -0.066253 8 O 0.269694 -0.059671 -0.036808 -0.031180 0.007566 -0.001295 9 H -0.029372 -0.006451 0.006595 -0.006674 -0.000225 0.015302 7 8 9 1 C -0.052193 0.269694 -0.029372 2 C 0.200924 -0.059671 -0.006451 3 H 0.002687 -0.036808 0.006595 4 H 0.004657 -0.031180 -0.006674 5 Cl -0.066811 0.007566 -0.000225 6 Cl -0.066253 -0.001295 0.015302 7 Cl 16.929757 0.003090 0.000157 8 O 0.003090 8.192675 0.237460 9 H 0.000157 0.237460 0.373391 Mulliken atomic charges: 1 1 C -0.018837 2 C -0.285666 3 H 0.202690 4 H 0.178890 5 Cl 0.048270 6 Cl 0.002380 7 Cl 0.043986 8 O -0.581532 9 H 0.409818 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.362744 2 C -0.285666 3 H 0.000000 4 H 0.000000 5 Cl 0.048270 6 Cl 0.002380 7 Cl 0.043986 8 O -0.171714 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.385414 2 C 1.083563 3 H 0.011624 4 H -0.035020 5 Cl -0.365627 6 Cl -0.409480 7 Cl -0.377139 8 O -0.571852 9 H 0.278519 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.362017 2 C 1.083563 3 H 0.000000 4 H 0.000000 5 Cl -0.365627 6 Cl -0.409480 7 Cl -0.377139 8 O -0.293334 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 991.7679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4150 Y= -1.1458 Z= 1.2413 Tot= 1.7395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.6718 YY= -54.9318 ZZ= -54.4990 XY= 3.6381 XZ= 1.2173 YZ= -0.6265 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3043 YY= 0.4357 ZZ= 0.8685 XY= 3.6381 XZ= 1.2173 YZ= -0.6265 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1804 YYY= 0.9155 ZZZ= 2.7465 XYY= -4.6684 XXY= -10.1160 XXZ= -4.0735 XZZ= 0.2080 YZZ= 0.3657 YYZ= -1.1243 XYZ= 1.5836 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -483.0294 YYYY= -374.3279 ZZZZ= -324.1923 XXXY= 23.0958 XXXZ= 19.6470 YYYX= 3.0216 YYYZ= -1.6355 ZZZX= 0.0158 ZZZY= 1.4294 XXYY= -146.0844 XXZZ= -146.4408 YYZZ= -109.0258 XXYZ= -5.2878 YYXZ= -0.5746 ZZXY= 1.2075 N-N= 4.560756979700D+02 E-N=-4.550710427437D+03 KE= 1.528264974107D+03 Exact polarizability: 57.482 0.838 58.012 5.846 0.373 50.425 Approx polarizability: 83.787 0.340 88.372 12.317 1.129 72.300 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291636 -0.000043532 0.000540711 2 6 0.001056370 0.000067019 0.001624651 3 1 0.000061745 -0.000116262 0.000032080 4 1 0.000010170 0.000156953 -0.000029440 5 17 -0.000129317 0.000437705 -0.000594745 6 17 -0.000178792 -0.000531501 -0.000726664 7 17 -0.000578553 0.000059638 -0.000503687 8 8 0.000157802 0.000116826 -0.000897985 9 1 -0.000107790 -0.000146847 0.000555076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001624651 RMS 0.000522314 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= 3 J= 2 Difference= 4.1762645881D-04 Isotropic polarizability= 55.32 Bohr**3. 1 2 3 1 0.574760D+02 2 0.823803D+00 0.580432D+02 3 0.584895D+01 0.365825D+00 0.504515D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 3.5377849885D-05 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 4 D= 1.9667111396D-03 Max difference in off-diagonal hyperpolarizabilities= 2.2337948661D-02 ZXX Final packed hyperpolarizability: K= 1 block: 1 1 0.589214D+02 K= 2 block: 1 2 1 -0.917033D+01 2 0.118597D+02 -0.220121D+02 K= 3 block: 1 2 3 1 -0.369457D+01 2 -0.771015D+01 0.168890D+02 3 0.115011D+01 -0.384935D+01 0.152742D+02 Full mass-weighted force constant matrix: Low frequencies --- -12.6034 -0.4021 0.0029 0.0037 0.0038 3.5679 Low frequencies --- 135.1665 183.4624 243.3542 Diagonal vibrational polarizability: 20.5533138 14.6674960 24.1191602 Diagonal vibrational hyperpolarizability: -50.2351892 -2.3150749 -26.0004090 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 -- 135.1619 183.4606 243.3538 Red. masses -- 4.8102 11.3858 6.3262 Frc consts -- 0.0518 0.2258 0.2207 IR Inten -- 2.6371 0.9086 1.6425 Raman Activ -- 0.6834 1.0664 3.0312 Depolar (P) -- 0.7499 0.7495 0.7421 Depolar (U) -- 0.8571 0.8568 0.8520 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.01 -0.10 0.03 -0.06 -0.01 -0.26 -0.01 2 6 0.00 0.07 0.00 0.05 0.01 0.08 0.01 -0.07 0.01 3 1 -0.23 0.32 -0.19 -0.29 0.06 -0.03 0.08 -0.48 0.26 4 1 0.26 0.30 0.21 -0.24 0.05 0.02 -0.12 -0.47 -0.29 5 17 0.13 0.05 -0.07 -0.04 0.09 0.22 0.16 -0.07 0.03 6 17 -0.12 0.06 0.06 -0.06 -0.09 0.23 -0.19 -0.04 -0.03 7 17 -0.01 0.00 0.00 0.13 -0.01 -0.21 0.03 0.24 0.02 8 8 -0.04 -0.37 0.00 0.00 -0.01 -0.51 0.02 0.01 0.00 9 1 0.20 -0.57 0.21 0.18 -0.02 -0.59 -0.06 0.23 -0.34 4 5 6 A A A Frequencies -- 265.8009 322.6140 326.8975 Red. masses -- 15.2812 4.1056 4.4467 Frc consts -- 0.6361 0.2518 0.2800 IR Inten -- 1.0605 8.5794 18.0625 Raman Activ -- 3.9152 3.8456 2.7697 Depolar (P) -- 0.7500 0.6842 0.5896 Depolar (U) -- 0.8571 0.8125 0.7418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.02 -0.03 -0.13 -0.15 0.08 0.13 -0.15 -0.08 2 6 -0.18 -0.01 -0.09 -0.03 0.07 0.11 0.04 0.08 -0.10 3 1 -0.06 -0.05 -0.03 -0.16 -0.34 0.35 0.17 -0.34 0.17 4 1 -0.12 -0.04 -0.09 -0.18 -0.33 -0.19 0.16 -0.33 -0.37 5 17 0.26 0.20 0.09 0.02 -0.05 -0.10 -0.04 0.19 -0.09 6 17 0.20 -0.25 0.05 0.07 0.16 0.10 -0.03 -0.07 0.09 7 17 -0.19 0.05 -0.25 0.03 -0.05 -0.08 -0.07 -0.06 0.07 8 8 -0.28 0.03 0.29 -0.12 -0.03 0.06 0.13 -0.04 0.02 9 1 -0.45 0.00 0.45 0.00 0.29 -0.58 0.21 0.25 -0.54 7 8 9 A A A Frequencies -- 406.7133 423.8532 559.6968 Red. masses -- 2.0000 3.0558 6.1146 Frc consts -- 0.1949 0.3234 1.1286 IR Inten -- 77.3079 60.4377 70.1743 Raman Activ -- 6.7918 10.3819 9.1957 Depolar (P) -- 0.3751 0.1098 0.1407 Depolar (U) -- 0.5456 0.1979 0.2467 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 0.06 -0.09 0.10 -0.01 -0.08 -0.03 0.42 2 6 -0.01 0.01 0.05 0.01 0.02 0.00 -0.02 0.04 0.33 3 1 0.01 0.17 -0.05 -0.14 0.19 -0.12 -0.18 -0.07 0.53 4 1 0.12 0.16 0.17 -0.01 0.18 0.09 -0.21 -0.09 0.38 5 17 0.02 -0.06 0.04 -0.02 0.04 -0.01 0.00 0.10 -0.11 6 17 0.02 0.00 -0.02 -0.03 -0.08 -0.07 -0.01 -0.10 -0.11 7 17 -0.11 0.02 -0.04 0.15 -0.01 0.05 0.00 0.00 -0.01 8 8 0.08 -0.03 0.01 -0.15 -0.03 0.12 0.10 0.02 -0.12 9 1 0.42 0.29 -0.77 0.17 0.37 -0.79 0.14 -0.20 0.25 10 11 12 A A A Frequencies -- 693.5813 801.8443 1012.7809 Red. masses -- 4.6446 10.5900 3.0433 Frc consts -- 1.3164 4.0117 1.8392 IR Inten -- 130.4581 154.8323 26.3354 Raman Activ -- 6.5124 4.4455 1.1993 Depolar (P) -- 0.7493 0.6750 0.2710 Depolar (U) -- 0.8567 0.8060 0.4264 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.04 -0.02 0.00 -0.17 0.03 -0.13 -0.21 2 6 0.05 0.51 0.01 0.81 -0.09 0.30 -0.14 0.10 0.29 3 1 -0.13 -0.22 0.46 -0.17 0.03 -0.14 -0.09 0.18 -0.59 4 1 0.13 -0.19 -0.56 -0.18 0.05 -0.02 0.26 0.22 0.25 5 17 0.00 -0.09 0.05 -0.04 0.02 -0.02 0.00 0.00 -0.01 6 17 -0.01 -0.07 -0.04 -0.03 -0.01 -0.01 0.00 -0.01 -0.01 7 17 -0.01 -0.02 0.00 -0.12 0.01 -0.04 0.01 0.00 -0.01 8 8 -0.02 -0.01 0.00 -0.15 0.00 0.07 0.07 0.00 0.02 9 1 0.04 -0.14 0.20 -0.29 0.03 0.10 -0.46 0.21 -0.01 13 14 15 A A A Frequencies -- 1041.7739 1133.9357 1248.5109 Red. masses -- 2.2228 5.9068 1.1264 Frc consts -- 1.4213 4.4749 1.0345 IR Inten -- 50.1890 87.0512 42.3870 Raman Activ -- 0.5979 3.6480 2.7151 Depolar (P) -- 0.5562 0.4692 0.7408 Depolar (U) -- 0.7148 0.6387 0.8511 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.17 -0.13 0.46 -0.11 0.11 -0.05 -0.05 -0.02 2 6 -0.10 -0.13 0.18 -0.04 0.04 0.05 0.01 0.06 0.00 3 1 0.29 -0.26 0.36 0.53 0.01 -0.10 0.53 0.00 -0.33 4 1 -0.12 -0.18 -0.62 0.45 0.03 0.29 -0.50 0.00 0.22 5 17 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 17 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 17 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 8 -0.02 -0.02 0.01 -0.37 0.06 -0.12 0.00 0.01 0.02 9 1 0.38 -0.18 0.05 0.06 -0.14 -0.07 0.51 -0.19 0.05 16 17 18 A A A Frequencies -- 1403.4318 1430.6985 1512.1990 Red. masses -- 1.2272 1.2011 1.0904 Frc consts -- 1.4241 1.4485 1.4691 IR Inten -- 7.8970 47.3222 1.7945 Raman Activ -- 4.0159 5.9136 10.3110 Depolar (P) -- 0.7500 0.7371 0.7379 Depolar (U) -- 0.8571 0.8487 0.8492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.05 0.03 -0.06 0.06 0.07 -0.05 0.00 -0.07 2 6 0.02 -0.02 0.01 0.02 0.01 0.01 0.01 0.00 -0.01 3 1 0.07 0.07 -0.23 0.75 0.00 -0.17 0.26 -0.46 0.47 4 1 0.79 -0.04 -0.27 0.12 -0.07 -0.21 0.28 0.41 0.50 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.01 0.05 -0.01 0.01 -0.06 -0.03 0.00 0.00 0.00 9 1 0.43 -0.15 0.07 -0.53 0.19 -0.10 0.00 0.00 -0.01 19 20 21 A A A Frequencies -- 3044.5851 3141.8394 3730.0769 Red. masses -- 1.0672 1.0989 1.0657 Frc consts -- 5.8283 6.3909 8.7364 IR Inten -- 22.0923 5.6764 27.9152 Raman Activ -- 94.7976 76.7268 52.3727 Depolar (P) -- 0.1705 0.4837 0.2091 Depolar (U) -- 0.2913 0.6520 0.3459 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.05 -0.01 -0.08 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.07 -0.25 -0.16 0.21 0.76 0.54 0.00 -0.02 -0.01 4 1 -0.17 0.80 -0.48 -0.05 0.23 -0.15 0.00 0.00 0.00 5 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 0.03 9 1 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.30 -0.83 -0.47 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 147.92495 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 966.702041165.133721292.53784 X 0.99800 0.02910 -0.05610 Y -0.02978 0.99949 -0.01128 Z 0.05574 0.01293 0.99836 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08960 0.07434 0.06701 Rotational constants (GHZ): 1.86691 1.54896 1.39628 Zero-point vibrational energy 137946.2 (Joules/Mol) 32.96994 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.47 263.96 350.13 382.43 464.17 (Kelvin) 470.33 585.17 609.83 805.28 997.91 1153.67 1457.16 1498.88 1631.48 1796.33 2019.22 2058.45 2175.71 4380.47 4520.40 5366.74 Zero-point correction= 0.052541 (Hartree/Particle) Thermal correction to Energy= 0.059458 Thermal correction to Enthalpy= 0.060402 Thermal correction to Gibbs Free Energy= 0.020514 Sum of electronic and zero-point Energies= -1533.750078 Sum of electronic and thermal Energies= -1533.743161 Sum of electronic and thermal Enthalpies= -1533.742217 Sum of electronic and thermal Free Energies= -1533.782105 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 37.310 23.382 83.952 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.885 Rotational 0.889 2.981 28.767 Vibrational 35.533 17.420 14.300 Vibration 1 0.613 1.918 2.871 Vibration 2 0.631 1.862 2.293 Vibration 3 0.659 1.774 1.778 Vibration 4 0.672 1.736 1.623 Vibration 5 0.708 1.630 1.297 Vibration 6 0.711 1.622 1.275 Vibration 7 0.771 1.456 0.938 Vibration 8 0.786 1.418 0.879 Vibration 9 0.915 1.119 0.524 Q Log10(Q) Ln(Q) Total Bot 0.366692D-09 -9.435699 -21.726500 Total V=0 0.538776D+15 14.731408 33.920321 Vib (Bot) 0.120055D-22 -22.920619 -52.776675 Vib (Bot) 1 0.150632D+01 0.177916 0.409668 Vib (Bot) 2 0.109347D+01 0.038807 0.089357 Vib (Bot) 3 0.804505D+00 -0.094471 -0.217528 Vib (Bot) 4 0.728638D+00 -0.137488 -0.316579 Vib (Bot) 5 0.581773D+00 -0.235247 -0.541676 Vib (Bot) 6 0.572661D+00 -0.242102 -0.557461 Vib (Bot) 7 0.436072D+00 -0.360442 -0.829948 Vib (Bot) 8 0.413046D+00 -0.384001 -0.884195 Vib (Bot) 9 0.277772D+00 -0.556311 -1.280953 Vib (V=0) 0.176396D+02 1.246489 2.870146 Vib (V=0) 1 0.208713D+01 0.319550 0.735791 Vib (V=0) 2 0.170236D+01 0.231052 0.532018 Vib (V=0) 3 0.144722D+01 0.160535 0.369646 Vib (V=0) 4 0.138369D+01 0.141040 0.324756 Vib (V=0) 5 0.126711D+01 0.102815 0.236740 Vib (V=0) 6 0.126022D+01 0.100448 0.231290 Vib (V=0) 7 0.116344D+01 0.065746 0.151385 Vib (V=0) 8 0.114854D+01 0.060147 0.138494 Vib (V=0) 9 0.107198D+01 0.030185 0.069504 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.707159D+08 7.849517 18.074182 Rotational 0.431919D+06 5.635402 12.975993 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081191 -0.000000499 -0.000077001 2 6 0.000057429 0.000167142 0.000095082 3 1 0.000032138 0.000003087 0.000035462 4 1 0.000014203 0.000003124 0.000014966 5 17 -0.000017948 -0.000037001 0.000001807 6 17 0.000005398 -0.000059368 -0.000005563 7 17 -0.000030910 -0.000040438 -0.000081174 8 8 0.000014406 -0.000029821 0.000037821 9 1 0.000006475 -0.000006225 -0.000021399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167142 RMS 0.000052017 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000081( 1) 0.000000( 10) -0.000077( 19) 2 C 0.000057( 2) 0.000167( 11) 0.000095( 20) 3 H 0.000032( 3) 0.000003( 12) 0.000035( 21) 4 H 0.000014( 4) 0.000003( 13) 0.000015( 22) 5 Cl -0.000018( 5) -0.000037( 14) 0.000002( 23) 6 Cl 0.000005( 6) -0.000059( 15) -0.000006( 24) 7 Cl -0.000031( 7) -0.000040( 16) -0.000081( 25) 8 O 0.000014( 8) -0.000030( 17) 0.000038( 26) 9 H 0.000006( 9) -0.000006( 18) -0.000021( 27) ------------------------------------------------------------------------ Internal Forces: Max 0.000167142 RMS 0.000052017 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 --- 0.00327 0.00699 0.02320 0.02632 0.04242 Eigenvalues --- 0.05256 0.06553 0.07645 0.10023 0.11866 Eigenvalues --- 0.14938 0.16874 0.20005 0.25177 0.31580 Eigenvalues --- 0.34110 0.40514 0.60079 0.74853 0.87055 Eigenvalues --- 1.03819 Angle between quadratic step and forces= 74.58 degrees. Linear search not attempted -- first point. TrRot= -0.000234 -0.000183 -0.000080 -0.000045 0.000055 -0.000045 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.89782 -0.00008 0.00000 -0.00020 -0.00042 -2.89824 Y1 0.13723 0.00000 0.00000 -0.00004 0.00004 0.13726 Z1 0.14592 -0.00008 0.00000 0.00021 0.00029 0.14621 X2 0.02291 0.00006 0.00000 -0.00004 -0.00025 0.02266 Y2 0.16361 0.00017 0.00000 0.00068 0.00050 0.16411 Z2 0.21746 0.00010 0.00000 0.00037 0.00029 0.21775 X3 -3.53398 0.00003 0.00000 -0.00032 -0.00035 -3.53434 Y3 2.10127 0.00000 0.00000 -0.00011 0.00002 2.10129 Z3 0.19836 0.00004 0.00000 0.00125 0.00136 0.19972 X4 -3.52989 0.00001 0.00000 0.00046 0.00025 -3.52963 Y4 -0.81825 0.00000 0.00000 -0.00061 -0.00048 -0.81873 Z4 1.87819 0.00001 0.00000 0.00020 0.00031 1.87850 X5 1.28538 -0.00002 0.00000 -0.00025 -0.00045 1.28493 Y5 1.85579 -0.00004 0.00000 -0.00041 -0.00071 1.85508 Z5 -2.42588 0.00000 0.00000 -0.00019 -0.00035 -2.42623 X6 1.16267 0.00001 0.00000 -0.00044 -0.00094 1.16173 Y6 -3.06703 -0.00006 0.00000 -0.00026 -0.00055 -3.06758 Z6 0.14019 -0.00001 0.00000 0.00019 0.00004 0.14024 X7 1.01324 -0.00003 0.00000 0.00003 0.00011 1.01335 Y7 1.63535 -0.00004 0.00000 0.00010 -0.00017 1.63518 Z7 3.12150 -0.00008 0.00000 -0.00034 -0.00047 3.12103 X8 -3.87850 0.00001 0.00000 0.00007 -0.00036 -3.87886 Y8 -0.94462 -0.00003 0.00000 0.00024 0.00041 -0.94422 Z8 -2.05433 0.00004 0.00000 0.00015 0.00028 -2.05405 X9 -3.50058 0.00001 0.00000 0.00300 0.00241 -3.49817 Y9 -2.74086 -0.00001 0.00000 0.00081 0.00094 -2.73992 Z9 -2.03096 -0.00002 0.00000 -0.00188 -0.00176 -2.03273 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 03:52:28 2010.