Entering Gaussian System, Link 0=g03 Input=a0010.gjf Output=a0010.log Initial command: l1.exe .\gxx.inp a0010.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2224. 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-Chloro-1-propanol(beta-Propylene chloride) -------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.9011 -0.15645 -0.47023 C -0.38082 -0.17437 -0.48209 C 0.24651 1.21872 -0.50697 H -2.30767 -1.17024 -0.42875 H -2.26636 0.32286 -1.38723 H -2.28265 0.40454 0.38903 H 0.00904 -0.76159 -1.31666 Cl 0.23891 -1.05918 1.01489 H -0.11953 1.73417 -1.4032 H -0.09804 1.78712 0.37171 O 1.65303 1.20139 -0.61264 H 1.99195 0.7507 0.17874 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 -1.901099 -0.156452 -0.470230 2 6 0 -0.380816 -0.174372 -0.482090 3 6 0 0.246515 1.218715 -0.506968 4 1 0 -2.307670 -1.170236 -0.428754 5 1 0 -2.266364 0.322857 -1.387226 6 1 0 -2.282651 0.404536 0.389035 7 1 0 0.009036 -0.761587 -1.316662 8 17 0 0.238907 -1.059177 1.014893 9 1 0 -0.119529 1.734170 -1.403197 10 1 0 -0.098044 1.787120 0.371705 11 8 0 1.653033 1.201388 -0.612638 12 1 0 1.991950 0.750704 0.178744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520434 0.000000 3 C 2.550427 1.528023 0.000000 4 H 1.093060 2.169644 3.498152 0.000000 5 H 1.097287 2.149837 2.809266 1.774741 0.000000 6 H 1.094818 2.170476 2.803995 1.774630 1.778213 7 H 2.175144 1.092391 2.152580 2.514458 2.521595 8 Cl 2.756832 1.846049 2.739510 2.929420 3.735850 9 H 2.760230 2.135238 1.096772 3.764714 2.569233 10 H 2.781606 2.157864 1.101758 3.777451 3.152700 11 O 3.807343 2.458923 1.410589 4.620128 4.090657 12 H 4.049683 2.631062 1.932817 4.748242 4.557253 6 7 8 9 10 6 H 0.000000 7 H 3.085624 0.000000 8 Cl 2.982014 2.361684 0.000000 9 H 3.107912 2.500564 3.711930 0.000000 10 H 2.585410 3.059078 2.937454 1.775822 0.000000 11 O 4.138590 2.655494 3.123902 2.012664 2.092435 12 H 4.293748 2.907785 2.654803 2.815686 2.340827 11 12 11 O 0.000000 12 H 0.971733 0.000000 Stoichiometry C3H7ClO Framework group C1[X(C3H7ClO)] Deg. of freedom 30 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 -1.294521 1.477428 0.034534 2 6 0 -0.241089 0.459385 -0.372396 3 6 0 1.116678 0.686733 0.290654 4 1 0 -2.254458 1.264809 -0.443057 5 1 0 -0.971120 2.479145 -0.275324 6 1 0 -1.441442 1.481415 1.119441 7 1 0 -0.112674 0.423406 -1.456615 8 17 0 -0.819704 -1.238029 0.065650 9 1 0 1.457219 1.693152 0.018512 10 1 0 0.994851 0.657917 1.385277 11 8 0 2.118111 -0.199719 -0.157784 12 1 0 1.831298 -1.096870 0.081224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5808631 3.2446057 2.0344528 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.446290015054 2.791933475635 0.065259181184 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 -2.446290015054 2.791933475635 0.065259181184 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 -2.446290015054 2.791933475635 0.065259181184 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.446290015054 2.791933475635 0.065259181184 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.455592780724 0.868112460711 -0.703725552281 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 -0.455592780724 0.868112460711 -0.703725552281 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 -0.455592780724 0.868112460711 -0.703725552281 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.455592780724 0.868112460711 -0.703725552281 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.110216326580 1.297737606967 0.549257026492 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.110216326580 1.297737606967 0.549257026492 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.110216326580 1.297737606967 0.549257026492 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.110216326580 1.297737606967 0.549257026492 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -4.260309043909 2.390141946008 -0.837255656814 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 -4.260309043909 2.390141946008 -0.837255656814 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -1.835151178150 4.684905672726 -0.520287716848 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 -1.835151178150 4.684905672726 -0.520287716848 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -2.723931374544 2.799468154539 2.115437011897 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 -2.723931374544 2.799468154539 2.115437011897 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -0.212922497810 0.800121054545 -2.752603863616 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -0.212922497810 0.800121054545 -2.752603863616 0.1612777588D+00 0.1000000000D+01 Atom Cl8 Shell 21 S 6 bf 54 - 54 -1.549015951126 -2.339536274786 0.124061394876 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 Cl8 Shell 22 SP 6 bf 55 - 58 -1.549015951126 -2.339536274786 0.124061394876 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 Cl8 Shell 23 SP 3 bf 59 - 62 -1.549015951126 -2.339536274786 0.124061394876 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 Cl8 Shell 24 SP 1 bf 63 - 66 -1.549015951126 -2.339536274786 0.124061394876 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 Atom Cl8 Shell 25 D 1 bf 67 - 72 -1.549015951126 -2.339536274786 0.124061394876 0.7500000000D+00 0.1000000000D+01 Atom H9 Shell 26 S 3 bf 73 - 73 2.753745421074 3.199592994867 0.034981920070 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 27 S 1 bf 74 - 74 2.753745421074 3.199592994867 0.034981920070 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 28 S 3 bf 75 - 75 1.879996721380 1.243282409034 2.617793886623 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 29 S 1 bf 76 - 76 1.879996721380 1.243282409034 2.617793886623 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 30 S 6 bf 77 - 77 4.002648821768 -0.377414202925 -0.298168078074 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 O11 Shell 31 SP 3 bf 78 - 81 4.002648821768 -0.377414202925 -0.298168078074 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 O11 Shell 32 SP 1 bf 82 - 85 4.002648821768 -0.377414202925 -0.298168078074 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 33 D 1 bf 86 - 91 4.002648821768 -0.377414202925 -0.298168078074 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 34 S 3 bf 92 - 92 3.460651362138 -2.072783196831 0.153491398013 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 35 S 1 bf 93 - 93 3.460651362138 -2.072783196831 0.153491398013 0.1612777588D+00 0.1000000000D+01 There are 93 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. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 234.1820626604 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 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) 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) 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) = -653.949451899 A.U. after 13 cycles Convg = 0.7074D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 93 NOA= 25 NOB= 25 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 14 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.65D-15 Conv= 1.00D-12. Inverted reduced A of dimension 197 with in-core refinement. Isotropic polarizability for W= 0.000000 45.89 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53583 -19.14958 -10.25751 -10.24586 -10.20014 Alpha occ. eigenvalues -- -9.45244 -7.21587 -7.20698 -7.20661 -1.02614 Alpha occ. eigenvalues -- -0.85979 -0.76230 -0.69333 -0.60021 -0.52626 Alpha occ. eigenvalues -- -0.47187 -0.45104 -0.44248 -0.40878 -0.38730 Alpha occ. eigenvalues -- -0.37255 -0.33751 -0.30737 -0.30168 -0.27530 Alpha virt. eigenvalues -- 0.01455 0.08555 0.09045 0.12357 0.13981 Alpha virt. eigenvalues -- 0.15594 0.16704 0.17704 0.20761 0.22004 Alpha virt. eigenvalues -- 0.24157 0.39679 0.43429 0.46374 0.49591 Alpha virt. eigenvalues -- 0.50561 0.52781 0.53790 0.58373 0.59827 Alpha virt. eigenvalues -- 0.63731 0.67497 0.70623 0.74116 0.78951 Alpha virt. eigenvalues -- 0.84008 0.86036 0.87515 0.88165 0.88532 Alpha virt. eigenvalues -- 0.89972 0.90619 0.93635 0.96053 0.98452 Alpha virt. eigenvalues -- 1.02024 1.04210 1.07886 1.12256 1.21177 Alpha virt. eigenvalues -- 1.36650 1.41742 1.48621 1.55555 1.60783 Alpha virt. eigenvalues -- 1.62685 1.79194 1.81653 1.90069 1.92779 Alpha virt. eigenvalues -- 1.94304 1.97534 2.10907 2.15650 2.19910 Alpha virt. eigenvalues -- 2.24148 2.30817 2.39036 2.41091 2.48182 Alpha virt. eigenvalues -- 2.56623 2.72422 2.86262 3.77808 4.10835 Alpha virt. eigenvalues -- 4.26871 4.29922 4.45695 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -101.53583 -19.14958 -10.25751 -10.24586 -10.20014 1 1 C 1S 0.00000 0.00002 0.00188 -0.00015 0.99291 2 2S 0.00001 0.00008 -0.00022 -0.00026 0.05010 3 2PX 0.00000 0.00004 -0.00004 -0.00013 0.00018 4 2PY 0.00002 0.00000 0.00006 -0.00002 -0.00006 5 2PZ 0.00000 0.00001 0.00006 -0.00004 -0.00003 6 3S 0.00002 -0.00039 0.00514 0.00092 -0.01712 7 3PX -0.00003 -0.00034 0.00153 0.00049 -0.00099 8 3PY 0.00005 -0.00001 -0.00162 0.00007 0.00064 9 3PZ 0.00000 0.00003 -0.00046 0.00022 0.00019 10 4XX -0.00001 0.00001 -0.00027 -0.00005 -0.00917 11 4YY -0.00003 0.00004 -0.00027 -0.00006 -0.00917 12 4ZZ -0.00002 0.00003 -0.00015 -0.00008 -0.00913 13 4XY 0.00001 0.00001 0.00015 -0.00002 0.00007 14 4XZ 0.00000 0.00002 0.00008 0.00003 0.00003 15 4YZ 0.00000 0.00000 -0.00011 0.00004 -0.00002 16 2 C 1S -0.00001 0.00001 0.99312 -0.00957 -0.00211 17 2S 0.00001 0.00010 0.04988 -0.00071 -0.00027 18 2PX -0.00003 0.00002 -0.00029 -0.00010 0.00012 19 2PY -0.00006 -0.00003 -0.00058 -0.00002 -0.00011 20 2PZ 0.00001 0.00003 0.00025 -0.00005 -0.00005 21 3S 0.00015 -0.00004 -0.02034 0.00457 0.00414 22 3PX -0.00001 -0.00012 -0.00003 0.00255 -0.00151 23 3PY 0.00000 0.00034 0.00003 0.00031 0.00150 24 3PZ 0.00001 -0.00031 -0.00137 0.00079 0.00040 25 4XX -0.00001 -0.00002 -0.00877 -0.00022 -0.00024 26 4YY -0.00002 0.00001 -0.00884 -0.00011 -0.00027 27 4ZZ -0.00002 0.00001 -0.00861 -0.00007 -0.00010 28 4XY 0.00000 0.00001 -0.00006 -0.00003 0.00014 29 4XZ 0.00000 -0.00003 -0.00003 -0.00010 0.00005 30 4YZ 0.00000 0.00000 0.00003 -0.00002 -0.00007 31 3 C 1S -0.00001 0.00000 0.00932 0.99299 0.00003 32 2S 0.00000 0.00026 0.00009 0.04941 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5XZ 0.00075 72 5YZ 0.00430 73 9 H 1S 0.53340 74 2S 0.30989 75 10 H 1S 0.53398 76 2S 0.32671 77 11 O 1S 1.99243 78 2S 0.90139 79 2PX 0.98476 80 2PY 0.82988 81 2PZ 1.10790 82 3S 0.97921 83 3PX 0.62603 84 3PY 0.44171 85 3PZ 0.72188 86 4XX -0.00319 87 4YY 0.02491 88 4ZZ -0.01106 89 4XY 0.00770 90 4XZ 0.00482 91 4YZ 0.00376 92 12 H 1S 0.47336 93 2S 0.12189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.151143 0.303941 -0.035341 0.373880 0.361085 0.378434 2 C 0.303941 5.237232 0.330811 -0.024050 -0.029251 -0.036693 3 C -0.035341 0.330811 4.842744 0.003539 -0.002718 -0.005306 4 H 0.373880 -0.024050 0.003539 0.531062 -0.027340 -0.027778 5 H 0.361085 -0.029251 -0.002718 -0.027340 0.559826 -0.027853 6 H 0.378434 -0.036693 -0.005306 -0.027778 -0.027853 0.540341 7 H -0.035900 0.361372 -0.040722 -0.003534 -0.002140 0.004930 8 Cl -0.058118 0.223264 -0.056370 -0.001166 0.005107 -0.000409 9 H -0.001469 -0.036576 0.369689 -0.000167 0.003367 -0.000229 10 H 0.001469 -0.059205 0.360804 -0.000206 -0.000146 0.005404 11 O 0.003262 -0.051488 0.280767 -0.000060 0.000013 -0.000005 12 H 0.000193 -0.008154 -0.032970 0.000001 -0.000011 0.000007 7 8 9 10 11 12 1 C -0.035900 -0.058118 -0.001469 0.001469 0.003262 0.000193 2 C 0.361372 0.223264 -0.036576 -0.059205 -0.051488 -0.008154 3 C -0.040722 -0.056370 0.369689 0.360804 0.280767 -0.032970 4 H -0.003534 -0.001166 -0.000167 -0.000206 -0.000060 0.000001 5 H -0.002140 0.005107 0.003367 -0.000146 0.000013 -0.000011 6 H 0.004930 -0.000409 -0.000229 0.005404 -0.000005 0.000007 7 H 0.562975 -0.051364 -0.004555 0.006801 0.004662 -0.000678 8 Cl -0.051364 17.042573 0.005672 -0.002253 -0.003716 0.019905 9 H -0.004555 0.005672 0.580370 -0.041377 -0.038714 0.007287 10 H 0.006801 -0.002253 -0.041377 0.629901 -0.035102 -0.005396 11 O 0.004662 -0.003716 -0.038714 -0.035102 8.214414 0.238090 12 H -0.000678 0.019905 0.007287 -0.005396 0.238090 0.376979 Mulliken atomic charges: 1 1 C -0.442578 2 C -0.211202 3 C -0.014925 4 H 0.175820 5 H 0.160062 6 H 0.169158 7 H 0.198153 8 Cl -0.123126 9 H 0.156703 10 H 0.139307 11 O -0.612121 12 H 0.404747 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.062463 2 C -0.013049 3 C 0.281086 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Cl -0.123126 9 H 0.000000 10 H 0.000000 11 O -0.207374 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.004210 2 C 0.419105 3 C 0.454382 4 H 0.004665 5 H -0.009162 6 H 0.004766 7 H -0.051904 8 Cl -0.410953 9 H -0.031028 10 H -0.067015 11 O -0.593136 12 H 0.276069 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.004480 2 C 0.367202 3 C 0.356339 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Cl -0.410953 9 H 0.000000 10 H 0.000000 11 O -0.317067 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 604.9122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8081 Y= 1.6645 Z= 0.2417 Tot= 1.8660 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0953 YY= -35.6431 ZZ= -37.6380 XY= -2.5614 XZ= 1.6209 YZ= -0.6013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3032 YY= 3.1491 ZZ= 1.1541 XY= -2.5614 XZ= 1.6209 YZ= -0.6013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.8414 YYY= -4.9494 ZZZ= -0.7198 XYY= 6.9660 XXY= -2.3363 XXZ= 2.1550 XZZ= 1.2273 YZZ= -0.5711 YYZ= 0.1661 XYZ= -0.3195 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -424.8452 YYYY= -292.2144 ZZZZ= -67.2546 XXXY= -6.1420 XXXZ= 5.6672 YYYX= 0.4311 YYYZ= -4.7151 ZZZX= -0.7533 ZZZY= 0.3354 XXYY= -105.1609 XXZZ= -77.5278 YYZZ= -63.7229 XXYZ= -1.9531 YYXZ= -1.3363 ZZXY= -0.6042 N-N= 2.341820626604D+02 E-N=-2.013480247627D+03 KE= 6.507498137174D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -101.53583 136.90705 2 (A)--O -19.14958 29.02856 3 (A)--O -10.25751 15.88873 4 (A)--O -10.24586 15.88643 5 (A)--O -10.20014 15.88173 6 (A)--O -9.45244 21.54723 7 (A)--O -7.21587 20.53503 8 (A)--O -7.20698 20.55147 9 (A)--O -7.20661 20.55372 10 (A)--O -1.02614 2.48065 11 (A)--O -0.85979 2.23536 12 (A)--O -0.76230 2.15517 13 (A)--O -0.69333 1.56110 14 (A)--O -0.60021 1.58473 15 (A)--O -0.52626 1.39239 16 (A)--O -0.47187 1.43925 17 (A)--O -0.45104 1.33191 18 (A)--O -0.44248 1.28523 19 (A)--O -0.40878 1.29144 20 (A)--O -0.38730 1.37408 21 (A)--O -0.37255 1.72565 22 (A)--O -0.33751 1.99221 23 (A)--O -0.30737 2.27615 24 (A)--O -0.30168 2.26474 25 (A)--O -0.27530 2.20487 26 (A)--V 0.01455 2.12607 27 (A)--V 0.08555 1.12839 28 (A)--V 0.09045 1.29918 29 (A)--V 0.12357 0.96239 30 (A)--V 0.13981 1.10589 31 (A)--V 0.15594 1.15420 32 (A)--V 0.16704 0.98640 33 (A)--V 0.17704 1.09432 34 (A)--V 0.20761 1.65950 35 (A)--V 0.22004 1.64219 36 (A)--V 0.24157 1.85449 37 (A)--V 0.39679 2.31652 38 (A)--V 0.43429 2.46959 39 (A)--V 0.46374 2.66442 40 (A)--V 0.49591 2.41106 41 (A)--V 0.50561 2.18492 42 (A)--V 0.52781 2.30678 43 (A)--V 0.53790 1.88671 44 (A)--V 0.58373 2.01786 45 (A)--V 0.59827 2.12091 46 (A)--V 0.63731 2.62997 47 (A)--V 0.67497 2.05337 48 (A)--V 0.70623 2.48090 49 (A)--V 0.74116 2.44475 50 (A)--V 0.78951 2.57274 51 (A)--V 0.84008 2.70914 52 (A)--V 0.86036 2.72107 53 (A)--V 0.87515 2.66539 54 (A)--V 0.88165 2.46086 55 (A)--V 0.88532 2.74308 56 (A)--V 0.89972 2.67513 57 (A)--V 0.90619 2.56235 58 (A)--V 0.93635 2.62433 59 (A)--V 0.96053 2.61940 60 (A)--V 0.98452 2.60388 61 (A)--V 1.02024 2.66808 62 (A)--V 1.04210 3.05557 63 (A)--V 1.07886 3.07987 64 (A)--V 1.12256 2.86714 65 (A)--V 1.21177 2.90418 66 (A)--V 1.36650 2.48552 67 (A)--V 1.41742 2.52273 68 (A)--V 1.48621 2.72257 69 (A)--V 1.55555 2.76532 70 (A)--V 1.60783 2.84681 71 (A)--V 1.62685 2.73603 72 (A)--V 1.79194 2.94242 73 (A)--V 1.81653 3.13176 74 (A)--V 1.90069 3.32681 75 (A)--V 1.92779 3.44647 76 (A)--V 1.94304 3.30948 77 (A)--V 1.97534 3.26765 78 (A)--V 2.10907 3.66509 79 (A)--V 2.15650 3.54838 80 (A)--V 2.19910 3.62402 81 (A)--V 2.24148 3.62717 82 (A)--V 2.30817 3.67394 83 (A)--V 2.39036 3.77066 84 (A)--V 2.41091 3.80505 85 (A)--V 2.48182 3.86702 86 (A)--V 2.56623 4.19417 87 (A)--V 2.72422 4.28879 88 (A)--V 2.86262 4.61349 89 (A)--V 3.77808 10.43339 90 (A)--V 4.10835 10.82033 91 (A)--V 4.26871 11.92161 92 (A)--V 4.29922 12.54263 93 (A)--V 4.45695 10.49207 Total kinetic energy from orbitals= 6.507498137174D+02 Exact polarizability: 45.836 2.100 54.767 -0.684 -1.553 37.059 Approx polarizability: 59.257 5.983 77.174 -2.708 -4.021 52.775 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002320 -0.000005848 0.000003222 2 6 0.000001385 0.000001479 0.000000304 3 6 -0.000005253 0.000000479 -0.000006410 4 1 0.000006693 -0.000006108 0.000007744 5 1 -0.000000897 -0.000009827 0.000001808 6 1 0.000001258 -0.000003012 0.000001511 7 1 0.000001699 -0.000002169 0.000005322 8 17 0.000006744 0.000007823 0.000008755 9 1 -0.000005457 -0.000003159 -0.000005829 10 1 -0.000005070 0.000004915 -0.000006746 11 8 -0.000002858 0.000004924 -0.000006856 12 1 -0.000000564 0.000010505 -0.000002823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010505 RMS 0.000005178 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000002( 1) -0.000006( 13) 0.000003( 25) 2 C 0.000001( 2) 0.000001( 14) 0.000000( 26) 3 C -0.000005( 3) 0.000000( 15) -0.000006( 27) 4 H 0.000007( 4) -0.000006( 16) 0.000008( 28) 5 H -0.000001( 5) -0.000010( 17) 0.000002( 29) 6 H 0.000001( 6) -0.000003( 18) 0.000002( 30) 7 H 0.000002( 7) -0.000002( 19) 0.000005( 31) 8 Cl 0.000007( 8) 0.000008( 20) 0.000009( 32) 9 H -0.000005( 9) -0.000003( 21) -0.000006( 33) 10 H -0.000005( 10) 0.000005( 22) -0.000007( 34) 11 O -0.000003( 11) 0.000005( 23) -0.000007( 35) 12 H -0.000001( 12) 0.000011( 24) -0.000003( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000010505 RMS 0.000005178 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. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 234.1820626604 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 234.1820626604 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) = -653.950134536 A.U. after 9 cycles Convg = 0.8494D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 93 NOA= 25 NOB= 25 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.29D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 45.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53409 -19.15383 -10.25657 -10.24829 -10.19655 Alpha occ. eigenvalues -- -9.45069 -7.21414 -7.20522 -7.20484 -1.03021 Alpha occ. eigenvalues -- -0.85841 -0.76083 -0.69337 -0.59998 -0.52850 Alpha occ. eigenvalues -- -0.47185 -0.45159 -0.44196 -0.40757 -0.38555 Alpha occ. eigenvalues -- -0.37113 -0.34040 -0.30626 -0.29989 -0.27852 Alpha virt. eigenvalues -- 0.01606 0.08311 0.09027 0.12430 0.14002 Alpha virt. eigenvalues -- 0.15769 0.16950 0.17674 0.20886 0.21964 Alpha virt. eigenvalues -- 0.24113 0.39970 0.43665 0.46560 0.49659 Alpha virt. eigenvalues -- 0.50692 0.52821 0.53720 0.58580 0.59823 Alpha virt. eigenvalues -- 0.63808 0.67520 0.70650 0.74149 0.78555 Alpha virt. eigenvalues -- 0.83975 0.85999 0.87787 0.88363 0.88615 Alpha virt. eigenvalues -- 0.90003 0.90568 0.93749 0.96331 0.98372 Alpha virt. eigenvalues -- 1.02121 1.03864 1.07580 1.12328 1.20941 Alpha virt. eigenvalues -- 1.36648 1.41686 1.48597 1.55360 1.60800 Alpha virt. eigenvalues -- 1.62423 1.78869 1.81675 1.90178 1.92671 Alpha virt. eigenvalues -- 1.94371 1.97611 2.10727 2.15568 2.19938 Alpha virt. eigenvalues -- 2.24290 2.30874 2.38951 2.40971 2.47932 Alpha virt. eigenvalues -- 2.56582 2.72411 2.85885 3.77336 4.10949 Alpha virt. eigenvalues -- 4.27079 4.29924 4.45740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.148720 0.305721 -0.036003 0.375426 0.360673 0.378854 2 C 0.305721 5.230409 0.333279 -0.023886 -0.029530 -0.036774 3 C -0.036003 0.333279 4.847108 0.003537 -0.002888 -0.005485 4 H 0.375426 -0.023886 0.003537 0.519618 -0.026809 -0.026858 5 H 0.360673 -0.029530 -0.002888 -0.026809 0.562031 -0.028003 6 H 0.378854 -0.036774 -0.005485 -0.026858 -0.028003 0.537648 7 H -0.035863 0.361594 -0.041456 -0.003498 -0.002190 0.004911 8 Cl -0.058071 0.225005 -0.056360 -0.001250 0.005087 -0.000443 9 H -0.001393 -0.036346 0.368177 -0.000168 0.003418 -0.000225 10 H 0.001527 -0.058335 0.360707 -0.000203 -0.000146 0.005370 11 O 0.003230 -0.051418 0.278932 -0.000059 0.000013 -0.000006 12 H 0.000197 -0.007901 -0.033380 0.000001 -0.000012 0.000008 7 8 9 10 11 12 1 C -0.035863 -0.058071 -0.001393 0.001527 0.003230 0.000197 2 C 0.361594 0.225005 -0.036346 -0.058335 -0.051418 -0.007901 3 C -0.041456 -0.056360 0.368177 0.360707 0.278932 -0.033380 4 H -0.003498 -0.001250 -0.000168 -0.000203 -0.000059 0.000001 5 H -0.002190 0.005087 0.003418 -0.000146 0.000013 -0.000012 6 H 0.004911 -0.000443 -0.000225 0.005370 -0.000006 0.000008 7 H 0.564490 -0.051287 -0.004475 0.006801 0.004509 -0.000648 8 Cl -0.051287 17.034817 0.005691 -0.002131 -0.004113 0.020753 9 H -0.004475 0.005691 0.585748 -0.041627 -0.038998 0.007365 10 H 0.006801 -0.002131 -0.041627 0.629560 -0.035298 -0.005366 11 O 0.004509 -0.004113 -0.038998 -0.035298 8.223073 0.237613 12 H -0.000648 0.020753 0.007365 -0.005366 0.237613 0.377781 Mulliken atomic charges: 1 1 C -0.443020 2 C -0.211819 3 C -0.016167 4 H 0.184149 5 H 0.158356 6 H 0.171002 7 H 0.197110 8 Cl -0.117697 9 H 0.152833 10 H 0.139142 11 O -0.617478 12 H 0.403589 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.070487 2 C -0.014709 3 C 0.275808 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Cl -0.117697 9 H 0.000000 10 H 0.000000 11 O -0.213889 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.002044 2 C 0.418014 3 C 0.456515 4 H 0.012197 5 H -0.009844 6 H 0.006554 7 H -0.052866 8 Cl -0.406091 9 H -0.034972 10 H -0.067233 11 O -0.600927 12 H 0.276609 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.010951 2 C 0.365148 3 C 0.354310 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Cl -0.406091 9 H 0.000000 10 H 0.000000 11 O -0.324318 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 604.8607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0282 Y= 1.6543 Z= 0.2451 Tot= 1.9632 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0593 YY= -35.6180 ZZ= -37.6299 XY= -2.6256 XZ= 1.6344 YZ= -0.6037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2902 YY= 3.1510 ZZ= 1.1392 XY= -2.6256 XZ= 1.6344 YZ= -0.6037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.1266 YYY= -5.0683 ZZZ= -0.7033 XYY= 6.5633 XXY= -2.2062 XXZ= 2.1145 XZZ= 1.0807 YZZ= -0.5662 YYZ= 0.1836 XYZ= -0.3178 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -424.7450 YYYY= -292.1548 ZZZZ= -67.2376 XXXY= -6.6959 XXXZ= 5.8280 YYYX= 0.1717 YYYZ= -4.6917 ZZZX= -0.7633 ZZZY= 0.3503 XXYY= -104.8073 XXZZ= -77.4593 YYZZ= -63.6773 XXYZ= -2.0280 YYXZ= -1.3493 ZZXY= -0.6744 N-N= 2.341820626604D+02 E-N=-2.013490555028D+03 KE= 6.507501327666D+02 Exact polarizability: 45.806 2.127 54.784 -0.694 -1.570 37.035 Approx polarizability: 59.232 6.048 77.214 -2.710 -4.055 52.740 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053146 -0.000024180 0.000035932 2 6 -0.000405875 -0.000341247 0.000181124 3 6 -0.001169164 0.000481420 0.000034158 4 1 0.000140331 0.000027063 0.000114304 5 1 -0.000084963 0.000053318 -0.000062490 6 1 -0.000119253 -0.000024086 -0.000063955 7 1 -0.000012669 0.000051353 -0.000043153 8 17 0.000636245 0.000222793 -0.000005409 9 1 0.000029218 0.000059647 -0.000021600 10 1 0.000053844 -0.000041152 -0.000047438 11 8 0.001556692 -0.000577121 0.000024788 12 1 -0.000677552 0.000112193 -0.000146260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001556692 RMS 0.000398113 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. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 234.1820626604 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 234.1820626604 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) = -653.948932947 A.U. after 9 cycles Convg = 0.8309D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 93 NOA= 25 NOB= 25 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 6.22D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 45.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53758 -19.14534 -10.25845 -10.24344 -10.20373 Alpha occ. eigenvalues -- -9.45421 -7.21762 -7.20876 -7.20840 -1.02209 Alpha occ. eigenvalues -- -0.86119 -0.76389 -0.69328 -0.60041 -0.52412 Alpha occ. eigenvalues -- -0.47219 -0.45056 -0.44310 -0.40982 -0.38900 Alpha occ. eigenvalues -- -0.37388 -0.33448 -0.30862 -0.30348 -0.27188 Alpha virt. eigenvalues -- 0.01301 0.08570 0.09238 0.12248 0.13914 Alpha virt. eigenvalues -- 0.15457 0.16450 0.17799 0.20609 0.22083 Alpha virt. eigenvalues -- 0.24218 0.39381 0.43189 0.46185 0.49516 Alpha virt. eigenvalues -- 0.50421 0.52742 0.53863 0.58165 0.59831 Alpha virt. eigenvalues -- 0.63656 0.67475 0.70604 0.74085 0.79339 Alpha virt. eigenvalues -- 0.83986 0.86053 0.87240 0.87963 0.88481 Alpha virt. eigenvalues -- 0.89905 0.90725 0.93514 0.95797 0.98530 Alpha virt. eigenvalues -- 1.01920 1.04564 1.08203 1.12187 1.21418 Alpha virt. eigenvalues -- 1.36649 1.41799 1.48638 1.55746 1.60769 Alpha virt. eigenvalues -- 1.62951 1.79516 1.81630 1.89957 1.92884 Alpha virt. eigenvalues -- 1.94239 1.97458 2.11084 2.15729 2.19879 Alpha virt. eigenvalues -- 2.24004 2.30760 2.39121 2.41216 2.48435 Alpha virt. eigenvalues -- 2.56669 2.72436 2.86639 3.78280 4.10716 Alpha virt. eigenvalues -- 4.26658 4.29923 4.45653 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.153981 0.301901 -0.034662 0.372130 0.361491 0.378005 2 C 0.301901 5.244744 0.328016 -0.024200 -0.028978 -0.036620 3 C -0.034662 0.328016 4.838921 0.003538 -0.002547 -0.005122 4 H 0.372130 -0.024200 0.003538 0.542786 -0.027876 -0.028716 5 H 0.361491 -0.028978 -0.002547 -0.027876 0.557618 -0.027704 6 H 0.378005 -0.036620 -0.005122 -0.028716 -0.027704 0.543052 7 H -0.035937 0.361121 -0.039992 -0.003570 -0.002093 0.004950 8 Cl -0.058157 0.221427 -0.056368 -0.001077 0.005128 -0.000376 9 H -0.001542 -0.036794 0.371120 -0.000166 0.003320 -0.000234 10 H 0.001413 -0.060071 0.360869 -0.000210 -0.000146 0.005442 11 O 0.003295 -0.051556 0.282508 -0.000061 0.000012 -0.000005 12 H 0.000190 -0.008406 -0.032556 0.000001 -0.000009 0.000006 7 8 9 10 11 12 1 C -0.035937 -0.058157 -0.001542 0.001413 0.003295 0.000190 2 C 0.361121 0.221427 -0.036794 -0.060071 -0.051556 -0.008406 3 C -0.039992 -0.056368 0.371120 0.360869 0.282508 -0.032556 4 H -0.003570 -0.001077 -0.000166 -0.000210 -0.000061 0.000001 5 H -0.002093 0.005128 0.003320 -0.000146 0.000012 -0.000009 6 H 0.004950 -0.000376 -0.000234 0.005442 -0.000005 0.000006 7 H 0.561495 -0.051453 -0.004636 0.006805 0.004816 -0.000708 8 Cl -0.051453 17.050338 0.005655 -0.002376 -0.003326 0.019093 9 H -0.004636 0.005655 0.575069 -0.041134 -0.038438 0.007213 10 H 0.006805 -0.002376 -0.041134 0.630259 -0.034906 -0.005427 11 O 0.004816 -0.003326 -0.038438 -0.034906 8.205873 0.238508 12 H -0.000708 0.019093 0.007213 -0.005427 0.238508 0.376227 Mulliken atomic charges: 1 1 C -0.442109 2 C -0.210585 3 C -0.013727 4 H 0.167421 5 H 0.161783 6 H 0.167322 7 H 0.199203 8 Cl -0.128508 9 H 0.160568 10 H 0.139482 11 O -0.606721 12 H 0.405869 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.054418 2 C -0.011382 3 C 0.286323 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Cl -0.128508 9 H 0.000000 10 H 0.000000 11 O -0.200852 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.006347 2 C 0.420335 3 C 0.452107 4 H -0.002932 5 H -0.008433 6 H 0.003006 7 H -0.050937 8 Cl -0.415931 9 H -0.027039 10 H -0.066760 11 O -0.585377 12 H 0.275615 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.002012 2 C 0.369398 3 C 0.358308 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Cl -0.415931 9 H 0.000000 10 H 0.000000 11 O -0.309762 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 604.9652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5879 Y= 1.6745 Z= 0.2385 Tot= 1.7906 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1327 YY= -35.6685 ZZ= -37.6465 XY= -2.4966 XZ= 1.6069 YZ= -0.5986 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3168 YY= 3.1474 ZZ= 1.1694 XY= -2.4966 XZ= 1.6069 YZ= -0.5986 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.5513 YYY= -4.8306 ZZZ= -0.7363 XYY= 7.3682 XXY= -2.4684 XXZ= 2.1963 XZZ= 1.3740 YZZ= -0.5763 YYZ= 0.1485 XYZ= -0.3216 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -424.9632 YYYY= -292.2773 ZZZZ= -67.2730 XXXY= -5.5826 XXXZ= 5.5029 YYYX= 0.6916 YYYZ= -4.7381 ZZZX= -0.7440 ZZZY= 0.3207 XXYY= -105.5196 XXZZ= -77.5985 YYZZ= -63.7693 XXYZ= -1.8771 YYXZ= -1.3238 ZZXY= -0.5334 N-N= 2.341820626604D+02 E-N=-2.013469559674D+03 KE= 6.507494528803D+02 Exact polarizability: 45.879 2.072 54.749 -0.674 -1.536 37.082 Approx polarizability: 59.309 5.917 77.142 -2.703 -3.987 52.814 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049640 0.000017385 -0.000031823 2 6 0.000407214 0.000346342 -0.000182672 3 6 0.001167805 -0.000471767 -0.000034714 4 1 -0.000172096 -0.000051896 -0.000119981 5 1 0.000072453 -0.000062804 0.000051289 6 1 0.000111990 0.000016060 0.000064758 7 1 0.000012569 -0.000061351 0.000045591 8 17 -0.000630683 -0.000241121 0.000027610 9 1 -0.000029522 -0.000041530 0.000007164 10 1 -0.000052789 0.000059658 0.000048539 11 8 -0.001521933 0.000595299 -0.000032152 12 1 0.000684631 -0.000104275 0.000156391 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521933 RMS 0.000395662 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. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 234.1820626604 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 234.1820626604 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) = -653.948312266 A.U. after 9 cycles Convg = 0.9002D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 93 NOA= 25 NOB= 25 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 45.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53436 -19.14953 -10.25838 -10.24762 -10.20399 Alpha occ. eigenvalues -- -9.45092 -7.21443 -7.20541 -7.20505 -1.02620 Alpha occ. eigenvalues -- -0.85964 -0.76328 -0.69563 -0.60158 -0.52707 Alpha occ. eigenvalues -- -0.47327 -0.45286 -0.44462 -0.41159 -0.38935 Alpha occ. eigenvalues -- -0.37354 -0.33817 -0.30591 -0.30017 -0.27550 Alpha virt. eigenvalues -- 0.01500 0.08265 0.09041 0.12142 0.13722 Alpha virt. eigenvalues -- 0.15192 0.16335 0.17394 0.20497 0.21794 Alpha virt. eigenvalues -- 0.24016 0.39894 0.43638 0.46591 0.49520 Alpha virt. eigenvalues -- 0.50588 0.52552 0.53684 0.58234 0.59736 Alpha virt. eigenvalues -- 0.63553 0.67217 0.70410 0.73964 0.78922 Alpha virt. eigenvalues -- 0.83879 0.85947 0.87187 0.88007 0.88494 Alpha virt. eigenvalues -- 0.89995 0.90356 0.93497 0.95734 0.98439 Alpha virt. eigenvalues -- 1.02048 1.04207 1.07963 1.12287 1.21115 Alpha virt. eigenvalues -- 1.36412 1.41558 1.48497 1.55526 1.60617 Alpha virt. eigenvalues -- 1.62575 1.79152 1.81461 1.89865 1.92638 Alpha virt. eigenvalues -- 1.94100 1.97332 2.10747 2.15463 2.19766 Alpha virt. eigenvalues -- 2.23883 2.30598 2.38851 2.40950 2.48102 Alpha virt. eigenvalues -- 2.56484 2.72256 2.86194 3.77811 4.10673 Alpha virt. eigenvalues -- 4.26703 4.29920 4.45549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.156747 0.301331 -0.034945 0.374136 0.358119 0.378022 2 C 0.301331 5.237668 0.329876 -0.023734 -0.029509 -0.036396 3 C -0.034945 0.329876 4.841224 0.003531 -0.002723 -0.005306 4 H 0.374136 -0.023734 0.003531 0.530353 -0.028045 -0.027684 5 H 0.358119 -0.029509 -0.002723 -0.028045 0.573622 -0.028663 6 H 0.378022 -0.036396 -0.005306 -0.027684 -0.028663 0.541920 7 H -0.036542 0.361210 -0.040911 -0.003520 -0.002111 0.004962 8 Cl -0.058072 0.227585 -0.056086 -0.001057 0.005170 -0.000267 9 H -0.001505 -0.037101 0.367325 -0.000177 0.003492 -0.000225 10 H 0.001370 -0.059161 0.360280 -0.000208 -0.000139 0.005488 11 O 0.003296 -0.051873 0.282875 -0.000059 0.000011 -0.000006 12 H 0.000198 -0.007882 -0.032707 0.000001 -0.000011 0.000007 7 8 9 10 11 12 1 C -0.036542 -0.058072 -0.001505 0.001370 0.003296 0.000198 2 C 0.361210 0.227585 -0.037101 -0.059161 -0.051873 -0.007882 3 C -0.040911 -0.056086 0.367325 0.360280 0.282875 -0.032707 4 H -0.003520 -0.001057 -0.000177 -0.000208 -0.000059 0.000001 5 H -0.002111 0.005170 0.003492 -0.000139 0.000011 -0.000011 6 H 0.004962 -0.000267 -0.000225 0.005488 -0.000006 0.000007 7 H 0.564126 -0.051069 -0.004599 0.006833 0.004670 -0.000685 8 Cl -0.051069 17.024611 0.005725 -0.002152 -0.003733 0.019679 9 H -0.004599 0.005725 0.593491 -0.042425 -0.039398 0.007320 10 H 0.006833 -0.002152 -0.042425 0.631705 -0.034973 -0.005352 11 O 0.004670 -0.003733 -0.039398 -0.034973 8.211813 0.239272 12 H -0.000685 0.019679 0.007320 -0.005352 0.239272 0.371171 Mulliken atomic charges: 1 1 C -0.442155 2 C -0.212013 3 C -0.012433 4 H 0.176462 5 H 0.150786 6 H 0.168148 7 H 0.197635 8 Cl -0.110335 9 H 0.148076 10 H 0.138733 11 O -0.611895 12 H 0.408990 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.053242 2 C -0.014378 3 C 0.274376 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Cl -0.110335 9 H 0.000000 10 H 0.000000 11 O -0.202905 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.008641 2 C 0.410717 3 C 0.459266 4 H 0.004257 5 H -0.018058 6 H 0.003391 7 H -0.052087 8 Cl -0.395901 9 H -0.038940 10 H -0.068493 11 O -0.594241 12 H 0.281449 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001769 2 C 0.358629 3 C 0.351833 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Cl -0.395901 9 H 0.000000 10 H 0.000000 11 O -0.312792 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.0142 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8182 Y= 1.4011 Z= 0.2492 Tot= 1.6416 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0836 YY= -35.7801 ZZ= -37.6500 XY= -2.5104 XZ= 1.6150 YZ= -0.5998 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2457 YY= 3.0578 ZZ= 1.1879 XY= -2.5104 XZ= 1.6150 YZ= -0.5998 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.8220 YYY= -6.4127 ZZZ= -0.7280 XYY= 6.9720 XXY= -2.8662 XXZ= 2.1481 XZZ= 1.2199 YZZ= -0.7309 YYZ= 0.2270 XYZ= -0.3169 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -424.7529 YYYY= -293.8128 ZZZZ= -67.3202 XXXY= -6.1504 XXXZ= 5.6629 YYYX= 1.1387 YYYZ= -4.6317 ZZZX= -0.7611 ZZZY= 0.3176 XXYY= -105.4872 XXZZ= -77.5430 YYZZ= -63.8103 XXYZ= -1.9799 YYXZ= -1.3796 ZZXY= -0.5495 N-N= 2.341820626604D+02 E-N=-2.013449622215D+03 KE= 6.507478683850D+02 Exact polarizability: 45.864 2.117 54.881 -0.702 -1.569 37.093 Approx polarizability: 59.310 6.013 77.422 -2.742 -4.052 52.838 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025021 0.000063728 -0.000065392 2 6 -0.000424334 -0.001672255 0.000278747 3 6 0.000397065 -0.000621489 -0.000220370 4 1 -0.000023013 -0.000121475 0.000045274 5 1 0.000066019 0.000254771 -0.000060840 6 1 -0.000035355 -0.000113633 0.000043587 7 1 0.000048384 0.000137484 -0.000029295 8 17 0.000248195 0.001285284 -0.000165860 9 1 0.000129894 0.000245483 -0.000064095 10 1 -0.000082120 -0.000014740 0.000087779 11 8 -0.000491878 0.000902696 0.000226036 12 1 0.000192164 -0.000345855 -0.000075570 ------------------------------------------------------------------- Cartesian Forces: Max 0.001672255 RMS 0.000437519 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. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 234.1820626604 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 234.1820626604 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) = -653.950787102 A.U. after 9 cycles Convg = 0.8903D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 93 NOA= 25 NOB= 25 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.09D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 45.83 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53733 -19.14964 -10.25665 -10.24412 -10.19629 Alpha occ. eigenvalues -- -9.45399 -7.21734 -7.20857 -7.20821 -1.02611 Alpha occ. eigenvalues -- -0.86001 -0.76132 -0.69103 -0.59885 -0.52547 Alpha occ. eigenvalues -- -0.47057 -0.44927 -0.44042 -0.40600 -0.38528 Alpha occ. eigenvalues -- -0.37140 -0.33687 -0.30882 -0.30319 -0.27508 Alpha virt. eigenvalues -- 0.01407 0.08561 0.09299 0.12569 0.14248 Alpha virt. eigenvalues -- 0.15978 0.17063 0.18053 0.21022 0.22223 Alpha virt. eigenvalues -- 0.24301 0.39438 0.43242 0.46151 0.49539 Alpha virt. eigenvalues -- 0.50648 0.53005 0.53899 0.58516 0.59923 Alpha virt. eigenvalues -- 0.63912 0.67778 0.70836 0.74263 0.78974 Alpha virt. eigenvalues -- 0.84135 0.86104 0.87813 0.88256 0.88624 Alpha virt. eigenvalues -- 0.89984 0.90902 0.93757 0.96393 0.98467 Alpha virt. eigenvalues -- 1.02002 1.04213 1.07809 1.12227 1.21240 Alpha virt. eigenvalues -- 1.36885 1.41927 1.48743 1.55584 1.60947 Alpha virt. eigenvalues -- 1.62794 1.79235 1.81844 1.90271 1.92916 Alpha virt. eigenvalues -- 1.94511 1.97735 2.11065 2.15835 2.20054 Alpha virt. eigenvalues -- 2.24412 2.31036 2.39221 2.41232 2.48262 Alpha virt. eigenvalues -- 2.56762 2.72587 2.86328 3.77804 4.10993 Alpha virt. eigenvalues -- 4.27018 4.29944 4.45841 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.146073 0.306320 -0.035729 0.373622 0.363751 0.378830 2 C 0.306320 5.237357 0.331664 -0.024362 -0.028974 -0.036983 3 C -0.035729 0.331664 4.844591 0.003549 -0.002713 -0.005313 4 H 0.373622 -0.024362 0.003549 0.531767 -0.026645 -0.027878 5 H 0.363751 -0.028974 -0.002713 -0.026645 0.546391 -0.027052 6 H 0.378830 -0.036983 -0.005313 -0.027878 -0.027052 0.538771 7 H -0.035272 0.361522 -0.040547 -0.003552 -0.002166 0.004899 8 Cl -0.058169 0.218711 -0.056663 -0.001273 0.005044 -0.000545 9 H -0.001436 -0.036045 0.371826 -0.000157 0.003247 -0.000234 10 H 0.001565 -0.059250 0.361325 -0.000205 -0.000152 0.005321 11 O 0.003229 -0.051100 0.278637 -0.000060 0.000014 -0.000004 12 H 0.000188 -0.008430 -0.033243 0.000001 -0.000010 0.000007 7 8 9 10 11 12 1 C -0.035272 -0.058169 -0.001436 0.001565 0.003229 0.000188 2 C 0.361522 0.218711 -0.036045 -0.059250 -0.051100 -0.008430 3 C -0.040547 -0.056663 0.371826 0.361325 0.278637 -0.033243 4 H -0.003552 -0.001273 -0.000157 -0.000205 -0.000060 0.000001 5 H -0.002166 0.005044 0.003247 -0.000152 0.000014 -0.000010 6 H 0.004899 -0.000545 -0.000234 0.005321 -0.000004 0.000007 7 H 0.561848 -0.051661 -0.004509 0.006770 0.004653 -0.000671 8 Cl -0.051661 17.060730 0.005618 -0.002351 -0.003699 0.020132 9 H -0.004509 0.005618 0.567546 -0.040341 -0.038034 0.007253 10 H 0.006770 -0.002351 -0.040341 0.628097 -0.035232 -0.005440 11 O 0.004653 -0.003699 -0.038034 -0.035232 8.217044 0.236847 12 H -0.000671 0.020132 0.007253 -0.005440 0.236847 0.382896 Mulliken atomic charges: 1 1 C -0.442971 2 C -0.210429 3 C -0.017385 4 H 0.175194 5 H 0.169265 6 H 0.170179 7 H 0.198684 8 Cl -0.135872 9 H 0.165266 10 H 0.139894 11 O -0.612293 12 H 0.400469 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.071666 2 C -0.011745 3 C 0.287774 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Cl -0.135872 9 H 0.000000 10 H 0.000000 11 O -0.211824 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.000268 2 C 0.427622 3 C 0.449481 4 H 0.005113 5 H -0.000317 6 H 0.006177 7 H -0.051710 8 Cl -0.426115 9 H -0.023158 10 H -0.065515 11 O -0.591995 12 H 0.270686 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.010704 2 C 0.375911 3 C 0.360808 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Cl -0.426115 9 H 0.000000 10 H 0.000000 11 O -0.321309 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 604.8127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7981 Y= 1.9272 Z= 0.2343 Tot= 2.0991 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1069 YY= -35.5094 ZZ= -37.6263 XY= -2.6125 XZ= 1.6266 YZ= -0.6022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3594 YY= 3.2381 ZZ= 1.1213 XY= -2.6125 XZ= 1.6266 YZ= -0.6022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.8607 YYY= -3.4931 ZZZ= -0.7115 XYY= 6.9598 XXY= -1.8070 XXZ= 2.1618 XZZ= 1.2347 YZZ= -0.4118 YYZ= 0.1059 XYZ= -0.3222 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -424.9369 YYYY= -290.6564 ZZZZ= -67.1895 XXXY= -6.1351 XXXZ= 5.6712 YYYX= -0.2762 YYYZ= -4.7943 ZZZX= -0.7454 ZZZY= 0.3541 XXYY= -104.8421 XXZZ= -77.5130 YYZZ= -63.6381 XXYZ= -1.9257 YYXZ= -1.2932 ZZXY= -0.6589 N-N= 2.341820626604D+02 E-N=-2.013510313309D+03 KE= 6.507516932637D+02 Exact polarizability: 45.809 2.082 54.659 -0.668 -1.538 37.023 Approx polarizability: 59.210 5.953 76.948 -2.675 -3.991 52.715 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010009 -0.000100402 0.000069125 2 6 0.000438907 0.001708209 -0.000283155 3 6 -0.000410142 0.000614720 0.000219903 4 1 0.000019975 0.000098547 -0.000047409 5 1 -0.000076004 -0.000229452 0.000046266 6 1 0.000034381 0.000111039 -0.000043266 7 1 -0.000053570 -0.000149492 0.000031163 8 17 -0.000241820 -0.001348392 0.000190995 9 1 -0.000132352 -0.000206083 0.000049988 10 1 0.000086105 0.000037084 -0.000087673 11 8 0.000504870 -0.000873216 -0.000234368 12 1 -0.000180360 0.000337439 0.000088431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708209 RMS 0.000445138 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. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 234.1820626604 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 234.1820626604 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) = -653.949338365 A.U. after 9 cycles Convg = 0.3946D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 93 NOA= 25 NOB= 25 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.49D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 45.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53580 -19.14974 -10.25693 -10.24671 -10.20030 Alpha occ. eigenvalues -- -9.45243 -7.21585 -7.20697 -7.20661 -1.02637 Alpha occ. eigenvalues -- -0.85966 -0.76234 -0.69370 -0.60012 -0.52653 Alpha occ. eigenvalues -- -0.47192 -0.45141 -0.44257 -0.40888 -0.38745 Alpha occ. eigenvalues -- -0.37245 -0.33765 -0.30745 -0.30162 -0.27552 Alpha virt. eigenvalues -- 0.01463 0.08528 0.09060 0.12339 0.13983 Alpha virt. eigenvalues -- 0.15504 0.16782 0.17587 0.20753 0.21942 Alpha virt. eigenvalues -- 0.24144 0.39628 0.43394 0.46398 0.49585 Alpha virt. eigenvalues -- 0.50552 0.52753 0.53731 0.58389 0.59861 Alpha virt. eigenvalues -- 0.63743 0.67450 0.70632 0.74109 0.78888 Alpha virt. eigenvalues -- 0.84055 0.86039 0.87532 0.88145 0.88459 Alpha virt. eigenvalues -- 0.89954 0.90517 0.93731 0.96055 0.98433 Alpha virt. eigenvalues -- 1.02035 1.04255 1.07858 1.12237 1.21179 Alpha virt. eigenvalues -- 1.36612 1.41733 1.48624 1.55577 1.60789 Alpha virt. eigenvalues -- 1.62657 1.79209 1.81658 1.90087 1.92763 Alpha virt. eigenvalues -- 1.94295 1.97539 2.10860 2.15615 2.19928 Alpha virt. eigenvalues -- 2.24144 2.30804 2.39002 2.41085 2.48171 Alpha virt. eigenvalues -- 2.56624 2.72419 2.86237 3.77807 4.10840 Alpha virt. eigenvalues -- 4.26849 4.29887 4.45710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.150882 0.304278 -0.035294 0.374724 0.361705 0.376534 2 C 0.304278 5.235153 0.331873 -0.023738 -0.029060 -0.037243 3 C -0.035294 0.331873 4.842450 0.003504 -0.002639 -0.005499 4 H 0.374724 -0.023738 0.003504 0.525763 -0.026666 -0.028246 5 H 0.361705 -0.029060 -0.002639 -0.026666 0.556338 -0.028441 6 H 0.376534 -0.037243 -0.005499 -0.028246 -0.028441 0.552362 7 H -0.035303 0.363413 -0.040186 -0.003483 -0.002140 0.004926 8 Cl -0.058192 0.222172 -0.056284 -0.001203 0.005096 -0.000336 9 H -0.001429 -0.036165 0.370051 -0.000164 0.003353 -0.000232 10 H 0.001487 -0.059974 0.357524 -0.000213 -0.000146 0.005588 11 O 0.003264 -0.051441 0.281545 -0.000059 0.000012 -0.000005 12 H 0.000193 -0.008196 -0.032847 0.000001 -0.000011 0.000007 7 8 9 10 11 12 1 C -0.035303 -0.058192 -0.001429 0.001487 0.003264 0.000193 2 C 0.363413 0.222172 -0.036165 -0.059974 -0.051441 -0.008196 3 C -0.040186 -0.056284 0.370051 0.357524 0.281545 -0.032847 4 H -0.003483 -0.001203 -0.000164 -0.000213 -0.000059 0.000001 5 H -0.002140 0.005096 0.003353 -0.000146 0.000012 -0.000011 6 H 0.004926 -0.000336 -0.000232 0.005588 -0.000005 0.000007 7 H 0.550209 -0.050580 -0.004525 0.006791 0.004504 -0.000687 8 Cl -0.050580 17.045079 0.005679 -0.002159 -0.003796 0.019916 9 H -0.004525 0.005679 0.578322 -0.042211 -0.038503 0.007296 10 H 0.006791 -0.002159 -0.042211 0.644012 -0.035574 -0.005527 11 O 0.004504 -0.003796 -0.038503 -0.035574 8.211802 0.237795 12 H -0.000687 0.019916 0.007296 -0.005527 0.237795 0.377959 Mulliken atomic charges: 1 1 C -0.442851 2 C -0.211071 3 C -0.014198 4 H 0.179780 5 H 0.162598 6 H 0.160584 7 H 0.207062 8 Cl -0.125391 9 H 0.158528 10 H 0.130401 11 O -0.609543 12 H 0.404101 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.060111 2 C -0.004009 3 C 0.274730 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Cl -0.125391 9 H 0.000000 10 H 0.000000 11 O -0.205441 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.004884 2 C 0.416130 3 C 0.457294 4 H 0.007674 5 H -0.007230 6 H -0.001693 7 H -0.044074 8 Cl -0.412894 9 H -0.030034 10 H -0.074573 11 O -0.590959 12 H 0.275476 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003635 2 C 0.372055 3 C 0.352687 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Cl -0.412894 9 H 0.000000 10 H 0.000000 11 O -0.315483 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 604.9197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8048 Y= 1.6718 Z= 0.0636 Tot= 1.8565 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0715 YY= -35.6452 ZZ= -37.6698 XY= -2.5702 XZ= 1.6493 YZ= -0.6921 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2760 YY= 3.1503 ZZ= 1.1257 XY= -2.5702 XZ= 1.6493 YZ= -0.6921 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.8416 YYY= -4.8386 ZZZ= -1.2167 XYY= 6.9840 XXY= -2.3217 XXZ= 1.8396 XZZ= 1.2106 YZZ= -0.6262 YYZ= -0.1040 XYZ= -0.2644 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -424.4670 YYYY= -292.0491 ZZZZ= -67.3904 XXXY= -6.2323 XXXZ= 5.7584 YYYX= 0.3997 YYYZ= -4.9918 ZZZX= -0.7170 ZZZY= 0.0311 XXYY= -105.1586 XXZZ= -77.6438 YYZZ= -63.8268 XXYZ= -2.1615 YYXZ= -1.1526 ZZXY= -0.5948 N-N= 2.341820626604D+02 E-N=-2.013475469683D+03 KE= 6.507495947765D+02 Exact polarizability: 45.825 2.083 54.749 -0.708 -1.518 37.108 Approx polarizability: 59.256 5.951 77.143 -2.751 -3.977 52.863 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022007 0.000015147 -0.000167184 2 6 0.000056448 0.000183416 -0.000267146 3 6 0.000200102 -0.000197198 -0.000803558 4 1 0.000101032 0.000040429 -0.000074759 5 1 -0.000067696 -0.000081872 -0.000117080 6 1 0.000010784 -0.000039974 0.000212083 7 1 -0.000062667 -0.000020911 0.000150156 8 17 0.000015128 -0.000073852 0.000391286 9 1 -0.000020032 -0.000050955 -0.000084493 10 1 -0.000109005 0.000001171 0.000366279 11 8 0.000020957 0.000283611 0.000931933 12 1 -0.000123044 -0.000059011 -0.000537517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931933 RMS 0.000266115 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. 93 basis functions, 192 primitive gaussians, 93 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 234.1820626604 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 93 RedAO= T NBF= 93 NBsUse= 93 1.00D-06 NBFU= 93 The nuclear repulsion energy is now 234.1820626604 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) = -653.949697771 A.U. after 9 cycles Convg = 0.4068D-08 -V/T = 2.0049 S**2 = 0.0000 Range of M.O.s used for correlation: 1 93 NBasis= 93 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 93 NOA= 25 NOB= 25 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 7.56D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 45.88 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.53586 -19.14943 -10.25811 -10.24503 -10.19998 Alpha occ. eigenvalues -- -9.45247 -7.21591 -7.20699 -7.20663 -1.02593 Alpha occ. eigenvalues -- -0.85993 -0.76227 -0.69297 -0.60033 -0.52601 Alpha occ. eigenvalues -- -0.47183 -0.45070 -0.44239 -0.40869 -0.38716 Alpha occ. eigenvalues -- -0.37266 -0.33738 -0.30730 -0.30175 -0.27508 Alpha virt. eigenvalues -- 0.01445 0.08543 0.09040 0.12363 0.13970 Alpha virt. eigenvalues -- 0.15664 0.16654 0.17853 0.20768 0.22067 Alpha virt. eigenvalues -- 0.24171 0.39722 0.43463 0.46355 0.49599 Alpha virt. eigenvalues -- 0.50568 0.52808 0.53847 0.58356 0.59791 Alpha virt. eigenvalues -- 0.63720 0.67544 0.70614 0.74121 0.79011 Alpha virt. eigenvalues -- 0.83954 0.86032 0.87491 0.88178 0.88611 Alpha virt. eigenvalues -- 0.89989 0.90722 0.93542 0.96058 0.98472 Alpha virt. eigenvalues -- 1.02012 1.04164 1.07913 1.12275 1.21175 Alpha virt. eigenvalues -- 1.36687 1.41750 1.48616 1.55532 1.60776 Alpha virt. eigenvalues -- 1.62712 1.79177 1.81647 1.90050 1.92793 Alpha virt. eigenvalues -- 1.94312 1.97527 2.10953 2.15683 2.19892 Alpha virt. eigenvalues -- 2.24151 2.30829 2.39069 2.41096 2.48192 Alpha virt. eigenvalues -- 2.56621 2.72423 2.86286 3.77809 4.10829 Alpha virt. eigenvalues -- 4.26891 4.29957 4.45679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.151598 0.303602 -0.035389 0.373005 0.360459 0.380145 2 C 0.303602 5.239548 0.329707 -0.024363 -0.029442 -0.036148 3 C -0.035389 0.329707 4.843298 0.003574 -0.002798 -0.005119 4 H 0.373005 -0.024363 0.003574 0.536398 -0.028022 -0.027310 5 H 0.360459 -0.029442 -0.002798 -0.028022 0.563319 -0.027266 6 H 0.380145 -0.036148 -0.005119 -0.027310 -0.027266 0.528567 7 H -0.036503 0.359097 -0.041259 -0.003586 -0.002140 0.004933 8 Cl -0.058049 0.224347 -0.056460 -0.001129 0.005117 -0.000479 9 H -0.001512 -0.036990 0.369334 -0.000170 0.003382 -0.000227 10 H 0.001449 -0.058440 0.363841 -0.000200 -0.000146 0.005226 11 O 0.003260 -0.051535 0.279973 -0.000060 0.000013 -0.000005 12 H 0.000194 -0.008112 -0.033087 0.000001 -0.000011 0.000007 7 8 9 10 11 12 1 C -0.036503 -0.058049 -0.001512 0.001449 0.003260 0.000194 2 C 0.359097 0.224347 -0.036990 -0.058440 -0.051535 -0.008112 3 C -0.041259 -0.056460 0.369334 0.363841 0.279973 -0.033087 4 H -0.003586 -0.001129 -0.000170 -0.000200 -0.000060 0.000001 5 H -0.002140 0.005117 0.003382 -0.000146 0.000013 -0.000011 6 H 0.004933 -0.000479 -0.000227 0.005226 -0.000005 0.000007 7 H 0.576071 -0.052153 -0.004584 0.006810 0.004824 -0.000668 8 Cl -0.052153 17.040064 0.005665 -0.002342 -0.003637 0.019894 9 H -0.004584 0.005665 0.582408 -0.040548 -0.038928 0.007278 10 H 0.006810 -0.002342 -0.040548 0.616111 -0.034632 -0.005268 11 O 0.004824 -0.003637 -0.038928 -0.034632 8.217029 0.238380 12 H -0.000668 0.019894 0.007278 -0.005268 0.238380 0.375994 Mulliken atomic charges: 1 1 C -0.442258 2 C -0.211271 3 C -0.015615 4 H 0.171861 5 H 0.157536 6 H 0.177677 7 H 0.189158 8 Cl -0.120839 9 H 0.154892 10 H 0.148140 11 O -0.614681 12 H 0.405398 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.064817 2 C -0.022113 3 C 0.287417 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Cl -0.120839 9 H 0.000000 10 H 0.000000 11 O -0.209283 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.003521 2 C 0.422233 3 C 0.451430 4 H 0.001678 5 H -0.011055 6 H 0.011193 7 H -0.059829 8 Cl -0.409077 9 H -0.031978 10 H -0.059516 11 O -0.595331 12 H 0.276731 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.005337 2 C 0.362404 3 C 0.359935 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 Cl -0.409077 9 H 0.000000 10 H 0.000000 11 O -0.318600 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 604.9062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8113 Y= 1.6569 Z= 0.4196 Tot= 1.8920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1189 YY= -35.6408 ZZ= -37.6087 XY= -2.5524 XZ= 1.5924 YZ= -0.5109 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3294 YY= 3.1487 ZZ= 1.1808 XY= -2.5524 XZ= 1.5924 YZ= -0.5109 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.8397 YYY= -5.0605 ZZZ= -0.2239 XYY= 6.9480 XXY= -2.3515 XXZ= 2.4696 XZZ= 1.2441 YZZ= -0.5178 YYZ= 0.4354 XYZ= -0.3743 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -425.2229 YYYY= -292.3788 ZZZZ= -67.1338 XXXY= -6.0514 XXXZ= 5.5762 YYYX= 0.4631 YYYZ= -4.4400 ZZZX= -0.7900 ZZZY= 0.6376 XXYY= -105.1631 XXZZ= -77.4150 YYZZ= -63.6220 XXYZ= -1.7460 YYXZ= -1.5193 ZZXY= -0.6130 N-N= 2.341820626604D+02 E-N=-2.013484565838D+03 KE= 6.507499665693D+02 Exact polarizability: 45.845 2.117 54.780 -0.661 -1.588 37.012 Approx polarizability: 59.261 6.014 77.206 -2.664 -4.064 52.696 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019596 -0.000026427 0.000147293 2 6 -0.000058362 -0.000187475 0.000291935 3 6 -0.000196030 0.000209436 0.000774759 4 1 -0.000107252 -0.000065117 0.000070585 5 1 0.000052860 0.000073627 0.000105933 6 1 -0.000016216 0.000034072 -0.000189691 7 1 0.000062543 0.000011121 -0.000176748 8 17 -0.000000214 0.000061750 -0.000368159 9 1 0.000012350 0.000063643 0.000074115 10 1 0.000109659 0.000018535 -0.000338702 11 8 -0.000016449 -0.000265282 -0.000938831 12 1 0.000137515 0.000072118 0.000547510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000938831 RMS 0.000263207 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= 1 Difference= 3.2046264129D-04 Isotropic polarizability= 45.89 Bohr**3. 1 2 3 1 0.458374D+02 2 0.210048D+01 0.547660D+02 3 -0.684340D+00 -0.155325D+01 0.370586D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 3.5446200902D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 23 D= 7.9964870157D-04 Max difference in off-diagonal hyperpolarizabilities= 5.3037127585D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.193199D+02 K= 2 block: 1 2 1 0.143862D+02 2 0.926030D+01 0.586611D+02 K= 3 block: 1 2 3 1 -0.532108D+01 2 -0.891222D+01 -0.836780D+01 3 -0.123423D+02 0.186485D+02 0.256027D+02 Full mass-weighted force constant matrix: Low frequencies --- -7.6459 -0.0021 0.0045 0.0050 7.2602 17.3356 Low frequencies --- 148.3969 224.9277 238.7543 Diagonal vibrational polarizability: 16.9166367 9.6415438 16.2435757 Diagonal vibrational hyperpolarizability: -38.9955088 79.7105567 9.6180364 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 -- 148.3956 224.9251 238.7413 Red. masses -- 3.1183 2.2267 1.2626 Frc consts -- 0.0405 0.0664 0.0424 IR Inten -- 4.8442 1.3281 1.8283 Raman Activ -- 0.1546 0.1647 0.1511 Depolar (P) -- 0.7500 0.7500 0.7491 Depolar (U) -- 0.8571 0.8571 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.11 -0.09 0.01 -0.09 0.01 -0.04 0.03 2 6 -0.05 0.06 -0.05 0.01 0.06 0.05 0.01 -0.03 -0.02 3 6 0.00 0.10 -0.16 -0.01 -0.05 0.10 0.02 0.03 -0.06 4 1 -0.08 0.01 0.17 0.08 0.15 -0.50 0.14 0.27 -0.37 5 1 -0.11 0.03 0.18 0.06 0.07 0.25 0.24 0.04 0.53 6 1 0.03 -0.11 0.12 -0.49 -0.22 -0.14 -0.34 -0.46 -0.02 7 1 -0.17 0.09 -0.07 0.11 0.06 0.06 -0.02 -0.03 -0.02 8 17 0.11 0.02 -0.03 0.10 0.03 0.03 -0.05 0.00 0.01 9 1 0.13 -0.03 -0.48 0.07 -0.03 0.25 -0.01 0.02 -0.17 10 1 0.00 0.47 -0.14 0.01 -0.22 0.10 0.05 0.14 -0.06 11 8 -0.13 -0.19 0.14 -0.12 -0.08 -0.09 0.06 0.03 0.02 12 1 -0.30 -0.07 0.36 -0.23 -0.09 -0.25 0.12 0.04 0.13 4 5 6 A A A Frequencies -- 314.6304 391.1321 413.3295 Red. masses -- 2.8735 2.0897 1.3148 Frc consts -- 0.1676 0.1884 0.1323 IR Inten -- 0.9714 50.7351 97.5241 Raman Activ -- 1.0534 0.9914 5.5655 Depolar (P) -- 0.6884 0.3685 0.5692 Depolar (U) -- 0.8155 0.5386 0.7255 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.22 0.00 -0.05 0.06 -0.04 0.00 0.00 0.01 2 6 -0.09 -0.03 -0.01 0.02 0.03 0.19 -0.04 -0.02 -0.05 3 6 -0.12 0.01 -0.01 0.11 0.09 0.03 -0.06 -0.08 0.01 4 1 0.10 0.63 -0.07 0.03 -0.05 -0.15 -0.03 0.04 0.05 5 1 0.56 0.12 0.08 -0.04 0.01 -0.19 0.00 0.00 0.04 6 1 0.11 0.24 -0.01 -0.22 0.27 -0.06 0.04 -0.04 0.02 7 1 -0.12 -0.06 -0.01 0.08 0.02 0.20 -0.03 0.01 -0.05 8 17 0.05 -0.13 0.00 -0.03 -0.07 -0.04 0.03 0.05 0.00 9 1 -0.16 0.02 -0.01 0.08 0.03 -0.22 -0.06 -0.05 0.16 10 1 -0.14 0.01 -0.01 0.36 0.28 0.06 -0.12 -0.23 -0.01 11 8 -0.09 0.06 0.01 -0.03 -0.03 -0.08 -0.01 -0.01 -0.04 12 1 -0.05 0.05 0.00 0.24 0.07 0.59 0.52 0.05 0.77 7 8 9 A A A Frequencies -- 496.5861 601.6962 898.0725 Red. masses -- 4.1862 3.6118 2.0013 Frc consts -- 0.6082 0.7704 0.9510 IR Inten -- 11.4638 47.6431 6.0209 Raman Activ -- 4.4719 14.8672 5.1317 Depolar (P) -- 0.3110 0.2945 0.6772 Depolar (U) -- 0.4745 0.4550 0.8076 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.20 -0.01 -0.03 0.06 0.00 -0.11 -0.01 -0.04 2 6 0.17 -0.09 -0.02 0.13 0.29 -0.22 -0.10 -0.11 -0.08 3 6 -0.04 0.15 0.10 0.07 0.07 0.02 0.13 0.12 0.10 4 1 0.18 -0.18 0.10 -0.04 -0.10 0.11 -0.38 0.51 0.28 5 1 0.20 -0.18 0.04 -0.35 0.23 0.21 0.26 -0.08 0.10 6 1 0.37 -0.29 0.01 0.13 -0.26 0.02 0.32 -0.08 0.02 7 1 0.38 -0.13 0.01 0.11 0.13 -0.21 0.07 -0.21 -0.06 8 17 -0.02 0.03 -0.01 -0.05 -0.13 0.05 0.00 0.01 0.00 9 1 -0.08 0.14 0.02 0.29 0.10 0.40 0.22 0.12 0.23 10 1 0.00 0.20 0.10 -0.17 -0.23 -0.02 0.14 -0.05 0.10 11 8 -0.28 0.06 -0.07 -0.02 -0.01 -0.02 0.03 -0.04 -0.02 12 1 -0.22 0.14 0.26 0.01 0.05 0.26 -0.15 0.04 0.06 10 11 12 A A A Frequencies -- 932.2546 1042.3769 1100.5677 Red. masses -- 1.3051 1.6992 4.2741 Frc consts -- 0.6683 1.0878 3.0502 IR Inten -- 7.2089 17.0328 97.6187 Raman Activ -- 1.6972 3.0903 1.3537 Depolar (P) -- 0.5660 0.4057 0.7044 Depolar (U) -- 0.7229 0.5772 0.8266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 -0.03 -0.01 0.14 0.02 -0.11 0.03 0.09 2 6 0.04 -0.03 -0.03 0.07 -0.16 0.04 0.11 -0.10 -0.12 3 6 -0.05 -0.07 0.07 0.03 0.05 -0.08 0.26 -0.21 -0.05 4 1 -0.15 0.03 0.20 0.06 -0.22 0.03 -0.06 0.19 -0.09 5 1 -0.27 0.24 0.23 -0.42 0.30 0.15 0.10 -0.10 -0.14 6 1 0.19 -0.26 0.00 -0.16 -0.10 0.01 -0.29 0.38 0.06 7 1 0.42 -0.13 0.02 -0.02 -0.44 0.04 -0.12 0.04 -0.16 8 17 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 9 1 -0.17 -0.15 -0.40 -0.08 0.18 0.30 0.41 -0.28 -0.15 10 1 0.20 0.33 0.10 -0.14 -0.32 -0.11 0.14 0.01 -0.03 11 8 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.22 0.19 0.09 12 1 0.18 -0.08 -0.13 -0.27 0.11 0.13 0.26 -0.01 -0.14 13 14 15 A A A Frequencies -- 1124.6758 1156.8139 1220.3276 Red. masses -- 2.1278 1.9680 1.1490 Frc consts -- 1.5857 1.5517 1.0081 IR Inten -- 16.7774 5.3944 19.0243 Raman Activ -- 5.1435 1.5373 8.4779 Depolar (P) -- 0.5649 0.7141 0.7467 Depolar (U) -- 0.7219 0.8332 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.13 0.09 0.05 0.05 -0.03 -0.01 0.00 2 6 0.17 -0.08 -0.11 -0.11 -0.08 -0.13 0.06 0.01 0.05 3 6 -0.10 0.06 0.04 0.03 0.06 0.17 -0.05 0.05 0.00 4 1 -0.01 0.21 -0.14 0.29 -0.37 -0.17 -0.05 0.06 0.03 5 1 0.16 -0.16 -0.20 -0.30 0.13 -0.09 0.07 -0.03 0.03 6 1 -0.35 0.49 0.09 -0.31 0.00 -0.01 0.01 0.05 0.01 7 1 0.41 0.26 -0.10 -0.45 0.07 -0.18 -0.09 -0.43 0.05 8 17 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 -0.26 0.09 -0.05 0.16 -0.06 -0.09 0.47 -0.12 0.06 10 1 -0.16 0.10 0.02 -0.04 0.35 0.17 -0.49 0.21 -0.04 11 8 0.06 -0.06 -0.04 0.01 -0.02 -0.04 0.00 -0.02 -0.01 12 1 -0.11 0.01 0.05 0.13 -0.07 -0.08 0.41 -0.19 -0.20 16 17 18 A A A Frequencies -- 1318.0511 1335.7778 1413.1799 Red. masses -- 1.2399 1.3145 1.2099 Frc consts -- 1.2691 1.3819 1.4236 IR Inten -- 44.8527 1.6626 11.4396 Raman Activ -- 5.4097 2.1467 12.8986 Depolar (P) -- 0.6681 0.7434 0.7334 Depolar (U) -- 0.8011 0.8528 0.8462 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.03 0.03 0.00 0.08 0.00 -0.01 0.00 2 6 -0.04 -0.09 0.03 -0.12 0.04 -0.05 0.05 -0.01 -0.02 3 6 -0.01 0.06 -0.06 -0.02 0.02 -0.03 -0.06 0.07 -0.02 4 1 -0.02 -0.07 0.08 0.18 -0.13 -0.17 -0.02 0.07 -0.01 5 1 -0.08 0.08 0.04 0.01 -0.08 -0.18 -0.05 0.02 0.03 6 1 0.00 -0.12 -0.03 -0.14 0.05 0.05 0.01 0.06 0.00 7 1 0.38 0.73 0.04 0.66 -0.46 0.06 -0.28 -0.03 -0.06 8 17 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.37 -0.03 0.12 0.25 -0.05 0.07 -0.16 0.17 0.17 10 1 -0.10 -0.08 -0.07 0.30 -0.14 -0.01 0.65 -0.20 0.03 11 8 -0.02 0.00 0.02 0.00 0.01 0.02 -0.03 -0.03 0.04 12 1 0.23 -0.11 -0.12 0.04 -0.02 -0.03 0.47 -0.25 -0.24 19 20 21 A A A Frequencies -- 1437.8242 1448.7784 1513.4825 Red. masses -- 1.2970 1.2571 1.0555 Frc consts -- 1.5798 1.5546 1.4245 IR Inten -- 1.9993 54.6652 4.7735 Raman Activ -- 7.2991 2.7942 6.3338 Depolar (P) -- 0.6987 0.6796 0.7077 Depolar (U) -- 0.8227 0.8092 0.8288 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.09 -0.02 -0.04 0.04 0.03 -0.03 -0.01 -0.03 2 6 -0.05 0.03 0.00 -0.04 0.02 0.00 -0.02 0.00 -0.02 3 6 0.06 0.01 0.00 0.12 0.02 0.00 0.01 0.03 0.02 4 1 -0.13 0.44 0.17 0.10 -0.20 -0.12 0.07 -0.42 -0.01 5 1 -0.48 0.16 0.15 0.22 -0.11 -0.19 0.25 0.09 0.58 6 1 -0.32 0.37 -0.07 0.14 -0.26 0.05 0.13 0.49 0.00 7 1 0.17 -0.06 0.03 0.15 -0.02 0.02 0.05 -0.02 -0.01 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.27 0.11 -0.05 -0.56 0.26 -0.01 -0.02 -0.04 -0.25 10 1 -0.24 -0.03 -0.04 -0.37 0.00 -0.05 -0.06 -0.26 0.00 11 8 -0.01 -0.01 0.01 -0.03 -0.03 0.01 0.00 0.00 0.00 12 1 0.15 -0.08 -0.08 0.34 -0.18 -0.17 0.04 -0.02 -0.02 22 23 24 A A A Frequencies -- 1523.1359 1526.7898 3008.6206 Red. masses -- 1.0732 1.0562 1.0677 Frc consts -- 1.4669 1.4506 5.6945 IR Inten -- 4.6973 2.8615 45.4528 Raman Activ -- 17.1878 15.9560 81.5923 Depolar (P) -- 0.7447 0.7330 0.1545 Depolar (U) -- 0.8537 0.8460 0.2677 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.03 0.03 -0.02 0.00 0.00 0.00 2 6 -0.01 0.01 -0.01 0.02 0.02 -0.01 0.00 0.00 0.00 3 6 0.00 -0.05 -0.04 -0.01 0.03 0.02 0.00 -0.02 -0.07 4 1 -0.10 -0.25 0.31 -0.21 -0.14 0.52 0.01 0.01 0.01 5 1 0.25 -0.01 0.20 0.27 -0.10 -0.14 -0.01 -0.03 0.01 6 1 -0.26 0.12 -0.05 -0.54 -0.23 -0.09 0.00 0.00 -0.03 7 1 0.07 -0.01 0.00 -0.04 -0.05 -0.01 0.01 0.00 -0.05 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.09 0.15 0.53 0.01 -0.07 -0.31 0.08 0.26 -0.09 10 1 0.10 0.55 0.01 -0.01 -0.32 0.00 -0.10 -0.05 0.95 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 3055.0552 3086.7060 3117.6092 Red. masses -- 1.0393 1.0944 1.0946 Frc consts -- 5.7149 6.1434 6.2683 IR Inten -- 14.2272 20.8980 1.0535 Raman Activ -- 111.0890 100.6894 100.8136 Depolar (P) -- 0.0260 0.4335 0.5057 Depolar (U) -- 0.0507 0.6048 0.6717 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.01 0.00 0.00 0.00 0.03 0.04 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 3 6 0.00 0.01 -0.01 -0.03 -0.07 0.04 0.00 0.00 0.00 4 1 -0.36 -0.09 -0.18 -0.06 -0.01 -0.03 -0.11 -0.02 -0.07 5 1 0.23 0.68 -0.22 0.01 0.02 -0.01 -0.14 -0.42 0.13 6 1 -0.06 -0.01 0.50 -0.01 0.00 0.08 -0.07 0.00 0.60 7 1 0.00 0.00 0.00 -0.02 0.01 0.14 0.07 -0.03 -0.62 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 -0.06 0.02 0.30 0.87 -0.24 0.01 0.03 -0.01 10 1 0.00 0.00 0.07 0.02 0.00 -0.25 0.00 0.00 -0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3130.6552 3150.4876 3721.1262 Red. masses -- 1.0929 1.1021 1.0654 Frc consts -- 6.3111 6.4453 8.6920 IR Inten -- 27.2863 17.0071 21.0882 Raman Activ -- 56.3389 50.0634 45.1706 Depolar (P) -- 0.4588 0.5061 0.1832 Depolar (U) -- 0.6290 0.6720 0.3096 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.02 -0.05 -0.02 -0.07 0.00 0.00 0.00 2 6 0.01 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.37 -0.08 -0.19 0.70 0.16 0.34 0.00 0.00 0.00 5 1 -0.12 -0.40 0.12 0.01 0.06 -0.03 0.00 0.00 0.00 6 1 -0.03 0.01 0.31 -0.08 -0.01 0.51 0.00 0.00 0.00 7 1 -0.08 0.03 0.71 -0.03 0.02 0.28 0.00 0.00 0.00 8 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.04 -0.11 0.03 -0.01 -0.02 0.01 -0.01 -0.01 0.01 10 1 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 -0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.27 -0.93 0.24 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 17 and mass 34.96885 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 94.01854 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 393.97406 556.22820 887.08926 X 0.98680 -0.16165 0.00992 Y 0.16158 0.98683 0.00730 Z -0.01097 -0.00560 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21985 0.15572 0.09764 Rotational constants (GHZ): 4.58086 3.24461 2.03445 Zero-point vibrational energy 263727.6 (Joules/Mol) 63.03240 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 213.51 323.62 343.50 452.68 562.75 (Kelvin) 594.69 714.48 865.71 1292.12 1341.30 1499.75 1583.47 1618.16 1664.40 1755.78 1896.38 1921.88 2033.25 2068.71 2084.47 2177.56 2191.45 2196.71 4328.73 4395.54 4441.08 4485.54 4504.31 4532.84 5353.86 Zero-point correction= 0.100449 (Hartree/Particle) Thermal correction to Energy= 0.106624 Thermal correction to Enthalpy= 0.107568 Thermal correction to Gibbs Free Energy= 0.070621 Sum of electronic and zero-point Energies= -653.849003 Sum of electronic and thermal Energies= -653.842828 Sum of electronic and thermal Enthalpies= -653.841883 Sum of electronic and thermal Free Energies= -653.878831 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 66.908 21.335 77.763 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.534 Rotational 0.889 2.981 26.766 Vibrational 65.130 15.374 11.463 Vibration 1 0.618 1.904 2.693 Vibration 2 0.650 1.803 1.919 Vibration 3 0.657 1.781 1.812 Vibration 4 0.702 1.646 1.338 Vibration 5 0.759 1.489 0.996 Vibration 6 0.777 1.441 0.915 Vibration 7 0.852 1.258 0.667 Vibration 8 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.328671D-32 -32.483238 -74.795420 Total V=0 0.524540D+14 13.719778 31.590957 Vib (Bot) 0.581160D-45 -45.235704 -104.159058 Vib (Bot) 1 0.136704D+01 0.135780 0.312646 Vib (Bot) 2 0.877587D+00 -0.056710 -0.130579 Vib (Bot) 3 0.821781D+00 -0.085244 -0.196281 Vib (Bot) 4 0.599376D+00 -0.222300 -0.511866 Vib (Bot) 5 0.458632D+00 -0.338536 -0.779508 Vib (Bot) 6 0.426973D+00 -0.369600 -0.851035 Vib (Bot) 7 0.331967D+00 -0.478904 -1.102718 Vib (Bot) 8 0.247732D+00 -0.606019 -1.395409 Vib (V=0) 0.927497D+01 0.967312 2.227319 Vib (V=0) 1 0.195561D+01 0.291282 0.670701 Vib (V=0) 2 0.151003D+01 0.178985 0.412129 Vib (V=0) 3 0.146194D+01 0.164929 0.379763 Vib (V=0) 4 0.128055D+01 0.107395 0.247286 Vib (V=0) 5 0.117849D+01 0.071324 0.164230 Vib (V=0) 6 0.115750D+01 0.063521 0.146262 Vib (V=0) 7 0.110017D+01 0.041459 0.095463 Vib (V=0) 8 0.105801D+01 0.024488 0.056386 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.358324D+08 7.554275 17.394362 Rotational 0.157830D+06 5.198190 11.969276 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002320 -0.000005848 0.000003222 2 6 0.000001385 0.000001479 0.000000304 3 6 -0.000005253 0.000000479 -0.000006410 4 1 0.000006693 -0.000006108 0.000007744 5 1 -0.000000897 -0.000009827 0.000001808 6 1 0.000001258 -0.000003012 0.000001511 7 1 0.000001699 -0.000002169 0.000005322 8 17 0.000006744 0.000007823 0.000008755 9 1 -0.000005457 -0.000003159 -0.000005829 10 1 -0.000005070 0.000004915 -0.000006746 11 8 -0.000002858 0.000004924 -0.000006856 12 1 -0.000000564 0.000010505 -0.000002823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010505 RMS 0.000005178 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000002( 1) -0.000006( 13) 0.000003( 25) 2 C 0.000001( 2) 0.000001( 14) 0.000000( 26) 3 C -0.000005( 3) 0.000000( 15) -0.000006( 27) 4 H 0.000007( 4) -0.000006( 16) 0.000008( 28) 5 H -0.000001( 5) -0.000010( 17) 0.000002( 29) 6 H 0.000001( 6) -0.000003( 18) 0.000002( 30) 7 H 0.000002( 7) -0.000002( 19) 0.000005( 31) 8 Cl 0.000007( 8) 0.000008( 20) 0.000009( 32) 9 H -0.000005( 9) -0.000003( 21) -0.000006( 33) 10 H -0.000005( 10) 0.000005( 22) -0.000007( 34) 11 O -0.000003( 11) 0.000005( 23) -0.000007( 35) 12 H -0.000001( 12) 0.000011( 24) -0.000003( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000010505 RMS 0.000005178 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 --- 0.00217 0.00304 0.00667 0.01156 0.02108 Eigenvalues --- 0.02436 0.03499 0.04869 0.05853 0.06268 Eigenvalues --- 0.07213 0.08325 0.10367 0.10854 0.11502 Eigenvalues --- 0.13916 0.16212 0.18159 0.19953 0.23883 Eigenvalues --- 0.35362 0.42970 0.59103 0.68548 0.72323 Eigenvalues --- 0.75234 0.81320 0.83374 0.91043 1.00594 Angle between quadratic step and forces= 74.32 degrees. Linear search not attempted -- first point. TrRot= -0.000003 -0.000071 -0.000035 -0.000007 -0.000002 -0.000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.59256 0.00000 0.00000 0.00002 0.00001 -3.59254 Y1 -0.29565 -0.00001 0.00000 0.00009 0.00007 -0.29558 Z1 -0.88861 0.00000 0.00000 0.00017 0.00013 -0.88848 X2 -0.71964 0.00000 0.00000 0.00001 0.00000 -0.71964 Y2 -0.32951 0.00000 0.00000 0.00000 -0.00006 -0.32958 Z2 -0.91102 0.00000 0.00000 -0.00009 -0.00013 -0.91115 X3 0.46585 -0.00001 0.00000 0.00003 0.00007 0.46591 Y3 2.30304 0.00000 0.00000 -0.00001 -0.00009 2.30295 Z3 -0.95803 -0.00001 0.00000 -0.00017 -0.00021 -0.95824 X4 -4.36086 0.00001 0.00000 0.00007 0.00003 -4.36083 Y4 -2.21143 -0.00001 0.00000 0.00010 0.00009 -2.21134 Z4 -0.81023 0.00001 0.00000 0.00074 0.00069 -0.80954 X5 -4.28281 0.00000 0.00000 -0.00022 -0.00021 -4.28302 Y5 0.61011 -0.00001 0.00000 -0.00031 -0.00032 0.60979 Z5 -2.62148 0.00000 0.00000 0.00007 0.00002 -2.62145 X6 -4.31359 0.00000 0.00000 0.00025 0.00026 -4.31333 Y6 0.76446 0.00000 0.00000 0.00043 0.00042 0.76488 Z6 0.73517 0.00000 0.00000 0.00006 0.00002 0.73519 X7 0.01708 0.00000 0.00000 -0.00014 -0.00016 0.01692 Y7 -1.43919 0.00000 0.00000 -0.00001 -0.00008 -1.43927 Z7 -2.48813 0.00001 0.00000 -0.00015 -0.00018 -2.48831 X8 0.45147 0.00001 0.00000 -0.00004 -0.00007 0.45139 Y8 -2.00156 0.00001 0.00000 -0.00030 -0.00037 -2.00193 Z8 1.91787 0.00001 0.00000 -0.00026 -0.00029 1.91758 X9 -0.22588 -0.00001 0.00000 0.00027 0.00031 -0.22556 Y9 3.27711 0.00000 0.00000 -0.00029 -0.00035 3.27675 Z9 -2.65166 -0.00001 0.00000 -0.00043 -0.00047 -2.65213 X10 -0.18528 -0.00001 0.00000 -0.00030 -0.00025 -0.18553 Y10 3.37717 0.00000 0.00000 0.00025 0.00018 3.37735 Z10 0.70242 -0.00001 0.00000 -0.00047 -0.00051 0.70192 X11 3.12378 0.00000 0.00000 0.00007 0.00010 3.12388 Y11 2.27029 0.00000 0.00000 0.00005 -0.00006 2.27023 Z11 -1.15772 -0.00001 0.00000 0.00027 0.00025 -1.15747 X12 3.76424 0.00000 0.00000 -0.00010 -0.00009 3.76415 Y12 1.41862 0.00001 0.00000 0.00070 0.00058 1.41920 Z12 0.33778 0.00000 0.00000 0.00071 0.00068 0.33846 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000691 0.001800 YES RMS Displacement 0.000286 0.001200 YES Predicted change in Energy=-3.648960D-09 Optimization completed. -- Stationary point found. 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