Entering Gaussian System, Link 0=g03 Input=a0007.gjf Output=a0007.log Initial command: l1.exe .\gxx.inp a0007.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3740. 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-Propanol(Isopropyl alcohol, Isopropanol) ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.38819 -0.21411 0.32232 C 0.14131 -0.21183 0.27229 C 0.7307 1.19953 0.32243 H -1.76883 -1.23894 0.26845 H -1.80488 0.35091 -0.5231 H -1.75929 0.24824 1.24464 H 0.52439 -0.78608 1.1245 H 0.36907 1.80128 -0.52301 H 0.44619 1.71969 1.24473 H 1.82313 1.1575 0.26868 O 0.62026 -0.92965 -0.86882 H 0.3052 -0.45688 -1.65655 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 -1.388186 -0.214113 0.322321 2 6 0 0.141309 -0.211835 0.272293 3 6 0 0.730701 1.199532 0.322429 4 1 0 -1.768829 -1.238938 0.268455 5 1 0 -1.804883 0.350914 -0.523102 6 1 0 -1.759289 0.248236 1.244636 7 1 0 0.524385 -0.786080 1.124504 8 1 0 0.369067 1.801276 -0.523005 9 1 0 0.446189 1.719687 1.244730 10 1 0 1.823131 1.157500 0.268677 11 8 0 0.620260 -0.929653 -0.868825 12 1 0 0.305205 -0.456875 -1.656552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530315 0.000000 3 C 2.547170 1.530311 0.000000 4 H 1.094558 2.168774 3.492377 0.000000 5 H 1.098923 2.176465 2.804329 1.776370 0.000000 6 H 1.096426 2.183893 2.820546 1.778963 1.771304 7 H 2.151412 1.096708 2.151406 2.489323 3.071294 8 H 2.804338 2.176463 1.098925 3.799989 2.613352 9 H 2.820523 2.183887 1.096425 3.822680 3.172710 10 H 3.492385 2.168782 1.094559 4.317996 3.799997 11 O 2.442269 1.430666 2.442276 2.663983 2.764180 12 H 2.615806 1.951243 2.615549 2.935794 2.527786 6 7 8 9 10 6 H 0.000000 7 H 2.509862 0.000000 8 H 3.172758 3.071291 0.000000 9 H 2.651283 2.509869 1.771297 0.000000 10 H 3.822694 2.489314 1.776375 1.778961 0.000000 11 O 3.393581 2.000791 2.764175 3.393585 2.664023 12 H 3.629905 2.809037 2.527500 3.629702 2.935441 11 12 11 O 0.000000 12 H 0.971232 0.000000 Stoichiometry C3H8O Framework group C1[X(C3H8O)] 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 -1.273625 -0.667121 0.098097 2 6 0 -0.000006 0.040005 -0.370655 3 6 0 1.273544 -0.667254 0.098074 4 1 0 -2.159008 -0.122077 -0.244076 5 1 0 -1.306705 -0.719910 1.195252 6 1 0 -1.325751 -1.693305 -0.284497 7 1 0 -0.000011 0.079931 -1.466636 8 1 0 1.306647 -0.720026 1.195231 9 1 0 1.325532 -1.693456 -0.284488 10 1 0 2.158988 -0.122334 -0.244140 11 8 0 0.000061 1.415377 0.023246 12 1 0 0.000341 1.434375 0.994292 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4686576 7.9582875 4.7325389 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.406803155470 -1.260676102824 0.185376630027 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 -2.406803155470 -1.260676102824 0.185376630027 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 -2.406803155470 -1.260676102824 0.185376630027 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.406803155470 -1.260676102824 0.185376630027 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -0.000011239953 0.075599001107 -0.700436208516 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 -0.000011239953 0.075599001107 -0.700436208516 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 -0.000011239953 0.075599001107 -0.700436208516 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -0.000011239953 0.075599001107 -0.700436208516 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.406649854894 -1.260926730110 0.185332800730 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 2.406649854894 -1.260926730110 0.185332800730 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 2.406649854894 -1.260926730110 0.185332800730 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.406649854894 -1.260926730110 0.185332800730 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 -4.079933347384 -0.230692348847 -0.461236632460 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 -4.079933347384 -0.230692348847 -0.461236632460 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 -2.469314156883 -1.360433412785 2.258699783001 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 -2.469314156883 -1.360433412785 2.258699783001 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 -2.505306540919 -3.199883217547 -0.537621190905 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 -2.505306540919 -3.199883217547 -0.537621190905 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -0.000020317194 0.151048016348 -2.771541007747 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 -0.000020317194 0.151048016348 -2.771541007747 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 2.469205603237 -1.360651225937 2.258660004216 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 2.469205603237 -1.360651225937 2.258660004216 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 2.504891908355 -3.200168200833 -0.537603955193 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 24 S 1 bf 57 - 57 2.504891908355 -3.200168200833 -0.537603955193 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 25 S 3 bf 58 - 58 4.079896337662 -0.231177676280 -0.461357309284 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 26 S 1 bf 59 - 59 4.079896337662 -0.231177676280 -0.461357309284 0.1612777588D+00 0.1000000000D+01 Atom O11 Shell 27 S 6 bf 60 - 60 0.000115344205 2.674675614474 0.043927665430 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 28 SP 3 bf 61 - 64 0.000115344205 2.674675614474 0.043927665430 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 29 SP 1 bf 65 - 68 0.000115344205 2.674675614474 0.043927665430 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O11 Shell 30 D 1 bf 69 - 74 0.000115344205 2.674675614474 0.043927665430 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 31 S 3 bf 75 - 75 0.000645002655 2.710576141054 1.878939651484 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 32 S 1 bf 76 - 76 0.000645002655 2.710576141054 1.878939651484 0.1612777588D+00 0.1000000000D+01 There are 76 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1555180888 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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) 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) 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. Keep R1 integrals in memory in canonical form, NReq= 5071469. 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) = -194.353451598 A.U. after 13 cycles Convg = 0.4582D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 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. Store integrals in memory, NReq= 4714294. 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. 10 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.10D-15 Conv= 1.00D-12. Inverted reduced A of dimension 192 with in-core refinement. Isotropic polarizability for W= 0.000000 36.73 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13545 -10.23279 -10.17529 -10.17528 -1.00867 Alpha occ. eigenvalues -- -0.76528 -0.68797 -0.59717 -0.47436 -0.46327 Alpha occ. eigenvalues -- -0.42323 -0.40797 -0.38884 -0.35654 -0.35314 Alpha occ. eigenvalues -- -0.31475 -0.26114 Alpha virt. eigenvalues -- 0.07362 0.11849 0.13254 0.15150 0.15500 Alpha virt. eigenvalues -- 0.17516 0.18854 0.19274 0.22824 0.24099 Alpha virt. eigenvalues -- 0.26503 0.50374 0.53552 0.55301 0.58253 Alpha virt. eigenvalues -- 0.58671 0.64098 0.70852 0.70940 0.76380 Alpha virt. eigenvalues -- 0.83530 0.85868 0.88974 0.89431 0.90551 Alpha virt. eigenvalues -- 0.91504 0.94014 0.97008 0.98259 1.01461 Alpha virt. eigenvalues -- 1.05230 1.13376 1.35161 1.40763 1.41791 Alpha virt. eigenvalues -- 1.55749 1.65035 1.73793 1.77363 1.79307 Alpha virt. eigenvalues -- 1.85540 1.96820 1.97902 2.07264 2.15152 Alpha virt. eigenvalues -- 2.18510 2.22910 2.23406 2.24999 2.36608 Alpha virt. eigenvalues -- 2.51501 2.52362 2.59775 2.72586 2.85804 Alpha virt. eigenvalues -- 3.74919 4.16560 4.27925 4.50346 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.13545 -10.23279 -10.17529 -10.17528 -1.00867 1 1 C 1S 0.00001 0.00174 -0.42865 0.89560 -0.01721 2 2S 0.00013 -0.00030 -0.02186 0.04506 0.03144 3 2PX 0.00000 0.00000 -0.00014 -0.00003 0.01649 4 2PY 0.00002 -0.00006 0.00008 -0.00003 0.01577 5 2PZ 0.00001 0.00002 -0.00006 0.00005 -0.00310 6 3S -0.00038 0.00561 0.00808 -0.01480 0.01660 7 3PX -0.00025 0.00216 0.00091 -0.00047 0.00184 8 3PY 0.00001 0.00145 -0.00014 -0.00039 0.00686 9 3PZ -0.00012 -0.00054 0.00014 0.00020 0.00004 10 4XX -0.00003 -0.00028 0.00395 -0.00832 0.00252 11 4YY -0.00003 -0.00021 0.00388 -0.00829 0.00127 12 4ZZ 0.00003 -0.00016 0.00386 -0.00830 -0.00027 13 4XY -0.00002 -0.00009 0.00003 -0.00004 0.00306 14 4XZ 0.00001 0.00010 -0.00001 0.00004 -0.00096 15 4YZ -0.00003 0.00007 -0.00004 0.00002 -0.00093 16 2 C 1S 0.00000 0.99320 -0.00093 -0.00264 -0.07707 17 2S 0.00016 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0.00000 -0.00001 0.00000 0.00001 0.00000 61 2S 0.00000 0.00012 0.00000 -0.00013 0.00000 62 2PX 0.00000 0.00052 0.00000 -0.00001 0.00000 63 2PY 0.00000 -0.00034 0.00000 0.00006 0.00000 64 2PZ 0.00000 0.00003 0.00000 0.00014 0.00000 65 3S -0.00005 0.00119 -0.00012 -0.00285 0.00001 66 3PX -0.00025 0.00342 -0.00005 0.00008 0.00001 67 3PY -0.00015 -0.00196 -0.00018 0.00020 0.00004 68 3PZ 0.00000 0.00013 -0.00004 0.00065 0.00000 69 4XX 0.00000 0.00004 0.00000 0.00003 0.00000 70 4YY 0.00000 -0.00006 0.00000 0.00002 0.00000 71 4ZZ 0.00000 -0.00003 0.00000 0.00010 0.00000 72 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 73 4XZ 0.00000 -0.00001 0.00000 0.00001 0.00000 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 H 1S 0.00000 -0.00010 0.00000 0.00064 0.00000 76 2S -0.00001 -0.00059 0.00048 0.00451 -0.00001 51 52 53 54 55 51 2S 0.15444 52 7 H 1S -0.00024 0.22146 53 2S -0.00033 0.11620 0.16033 54 8 H 1S 0.00000 0.00000 0.00036 0.21217 55 2S 0.00007 0.00047 0.00487 0.11179 0.15563 56 9 H 1S 0.00005 -0.00001 -0.00032 -0.00041 -0.00634 57 2S 0.00029 -0.00024 -0.00033 -0.00620 -0.01613 58 10 H 1S 0.00000 -0.00001 -0.00058 -0.00042 -0.00664 59 2S -0.00015 -0.00068 -0.00329 -0.00621 -0.01836 60 11 O 1S 0.00000 0.00000 0.00021 0.00000 0.00001 61 2S 0.00002 -0.00010 -0.00279 0.00000 -0.00013 62 2PX 0.00010 0.00000 0.00000 0.00000 -0.00001 63 2PY 0.00016 -0.00002 0.00018 0.00000 0.00006 64 2PZ 0.00000 -0.00021 -0.00435 0.00000 0.00014 65 3S 0.00024 -0.00414 -0.02077 -0.00012 -0.00285 66 3PX 0.00118 0.00000 0.00000 -0.00005 0.00008 67 3PY 0.00186 0.00009 0.00237 -0.00018 0.00020 68 3PZ -0.00004 -0.00338 -0.01360 -0.00004 0.00065 69 4XX -0.00001 0.00000 0.00005 0.00000 0.00003 70 4YY 0.00001 0.00002 -0.00002 0.00000 0.00002 71 4ZZ 0.00000 0.00016 0.00154 0.00000 0.00010 72 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 74 4YZ 0.00000 0.00012 0.00012 0.00000 0.00000 75 12 H 1S 0.00001 0.00000 0.00097 0.00000 0.00064 76 2S -0.00010 0.00091 0.00675 0.00048 0.00452 56 57 58 59 60 56 9 H 1S 0.21171 57 2S 0.11012 0.15443 58 10 H 1S -0.00041 -0.00639 0.21099 59 2S -0.00552 -0.01396 0.10385 0.13637 60 11 O 1S 0.00000 0.00000 0.00000 -0.00001 2.07524 61 2S 0.00000 0.00002 0.00000 0.00012 -0.04134 62 2PX 0.00000 0.00010 0.00000 0.00052 0.00000 63 2PY 0.00000 0.00016 0.00000 -0.00034 0.00000 64 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 65 3S 0.00001 0.00024 -0.00005 0.00119 -0.04020 66 3PX 0.00001 0.00118 -0.00025 0.00342 0.00000 67 3PY 0.00004 0.00186 -0.00015 -0.00196 0.00000 68 3PZ 0.00000 -0.00004 0.00000 0.00013 0.00000 69 4XX 0.00000 -0.00001 0.00000 0.00004 -0.00037 70 4YY 0.00000 0.00001 0.00000 -0.00006 -0.00046 71 4ZZ 0.00000 0.00000 0.00000 -0.00003 -0.00066 72 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 73 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 H 1S 0.00000 0.00001 0.00000 -0.00010 -0.00104 76 2S -0.00001 -0.00010 -0.00001 -0.00059 0.00125 61 62 63 64 65 61 2S 0.50424 62 2PX 0.00000 0.83386 63 2PY 0.00000 0.00000 0.60520 64 2PZ 0.00000 0.00000 0.00000 0.57814 65 3S 0.43833 0.00000 0.00000 0.00000 0.73401 66 3PX 0.00000 0.31475 0.00000 0.00000 0.00000 67 3PY 0.00000 0.00000 0.19291 0.00000 0.00000 68 3PZ 0.00000 0.00000 0.00000 0.16039 0.00000 69 4XX -0.00582 0.00000 0.00000 0.00000 -0.00721 70 4YY -0.00250 0.00000 0.00000 0.00000 -0.00922 71 4ZZ 0.00490 0.00000 0.00000 0.00000 -0.00018 72 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 H 1S 0.01800 0.00000 -0.00003 0.08918 0.00317 76 2S -0.01595 0.00000 0.00002 0.02879 -0.06634 66 67 68 69 70 66 3PX 0.47398 67 3PY 0.00000 0.24977 68 3PZ 0.00000 0.00000 0.17888 69 4XX 0.00000 0.00000 0.00000 0.00046 70 4YY 0.00000 0.00000 0.00000 -0.00001 0.00252 71 4ZZ 0.00000 0.00000 0.00000 -0.00012 -0.00015 72 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 H 1S 0.00000 -0.00030 0.10088 -0.00069 -0.00048 76 2S 0.00000 -0.00011 0.05221 -0.00014 -0.00076 71 72 73 74 75 71 4ZZ 0.00390 72 4XY 0.00000 0.00104 73 4XZ 0.00000 0.00000 0.00091 74 4YZ 0.00000 0.00000 0.00000 0.00149 75 12 H 1S 0.01471 0.00000 0.00000 -0.00011 0.19930 76 2S 0.00716 0.00000 0.00000 -0.00001 0.07017 76 76 2S 0.07683 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.67956 3 2PX 0.70623 4 2PY 0.71548 5 2PZ 0.70580 6 3S 0.63501 7 3PX 0.31208 8 3PY 0.33536 9 3PZ 0.34289 10 4XX 0.00110 11 4YY 0.00461 12 4ZZ 0.00729 13 4XY 0.00688 14 4XZ 0.00368 15 4YZ 0.00364 16 2 C 1S 1.99224 17 2S 0.69196 18 2PX 0.71101 19 2PY 0.58228 20 2PZ 0.72613 21 3S 0.49775 22 3PX 0.19439 23 3PY 0.12174 24 3PZ 0.29599 25 4XX -0.00362 26 4YY 0.00472 27 4ZZ 0.01043 28 4XY 0.01892 29 4XZ 0.00540 30 4YZ 0.00934 31 3 C 1S 1.99189 32 2S 0.67956 33 2PX 0.70623 34 2PY 0.71548 35 2PZ 0.70580 36 3S 0.63502 37 3PX 0.31208 38 3PY 0.33537 39 3PZ 0.34289 40 4XX 0.00110 41 4YY 0.00461 42 4ZZ 0.00729 43 4XY 0.00688 44 4XZ 0.00368 45 4YZ 0.00364 46 4 H 1S 0.52501 47 2S 0.31654 48 5 H 1S 0.52696 49 2S 0.34309 50 6 H 1S 0.52573 51 2S 0.33220 52 7 H 1S 0.53943 53 2S 0.32239 54 8 H 1S 0.52696 55 2S 0.34309 56 9 H 1S 0.52573 57 2S 0.33219 58 10 H 1S 0.52501 59 2S 0.31654 60 11 O 1S 1.99248 61 2S 0.90186 62 2PX 1.15355 63 2PY 0.89555 64 2PZ 0.86615 65 3S 0.98430 66 3PX 0.77560 67 3PY 0.53246 68 3PZ 0.48877 69 4XX -0.01383 70 4YY 0.00550 71 4ZZ 0.02701 72 4XY 0.00342 73 4XZ 0.00092 74 4YZ 0.00277 75 12 H 1S 0.48170 76 2S 0.13918 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.182542 0.366424 -0.062910 0.369353 0.363016 0.345168 2 C 0.366424 4.651439 0.366434 -0.027684 -0.030471 -0.022056 3 C -0.062910 0.366434 5.182527 0.005811 -0.008067 0.000860 4 H 0.369353 -0.027684 0.005811 0.555064 -0.031631 -0.026283 5 H 0.363016 -0.030471 -0.008067 -0.031631 0.591387 -0.029083 6 H 0.345168 -0.022056 0.000860 -0.026283 -0.029083 0.586400 7 H -0.054004 0.390994 -0.053994 -0.004554 0.005708 -0.000899 8 H -0.008067 -0.030474 0.363017 -0.000077 0.005640 0.000084 9 H 0.000861 -0.022058 0.345177 -0.000143 0.000084 0.000395 10 H 0.005812 -0.027685 0.369352 -0.000184 -0.000077 -0.000143 11 O -0.050222 0.274173 -0.050209 0.002573 -0.002086 0.003590 12 H -0.006469 -0.030354 -0.006474 -0.000694 0.005629 -0.000099 7 8 9 10 11 12 1 C -0.054004 -0.008067 0.000861 0.005812 -0.050222 -0.006469 2 C 0.390994 -0.030474 -0.022058 -0.027685 0.274173 -0.030354 3 C -0.053994 0.363017 0.345177 0.369352 -0.050209 -0.006474 4 H -0.004554 -0.000077 -0.000143 -0.000184 0.002573 -0.000694 5 H 0.005708 0.005640 0.000084 -0.000077 -0.002086 0.005629 6 H -0.000899 0.000084 0.000395 -0.000143 0.003590 -0.000099 7 H 0.614196 0.005708 -0.000900 -0.004555 -0.044513 0.008634 8 H 0.005708 0.591390 -0.029083 -0.031634 -0.002088 0.005632 9 H -0.000900 -0.029083 0.586384 -0.026282 0.003590 -0.000098 10 H -0.004555 -0.031634 -0.026282 0.555068 0.002573 -0.000694 11 O -0.044513 -0.002088 0.003590 0.002573 8.249728 0.229413 12 H 0.008634 0.005632 -0.000098 -0.000694 0.229413 0.416458 Mulliken atomic charges: 1 1 C -0.451503 2 C 0.141318 3 C -0.451525 4 H 0.158448 5 H 0.129951 6 H 0.142064 7 H 0.138180 8 H 0.129951 9 H 0.142074 10 H 0.158449 11 O -0.616523 12 H 0.379116 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021040 2 C 0.279497 3 C -0.021051 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.237406 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.019647 2 C 0.554728 3 C 0.019651 4 H -0.020035 5 H -0.033095 6 H -0.021572 7 H -0.069619 8 H -0.033098 9 H -0.021562 10 H -0.020037 11 O -0.602436 12 H 0.227429 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.055055 2 C 0.485109 3 C -0.055046 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.375007 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 320.6026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -1.2861 Z= 0.9782 Tot= 1.6158 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.6654 YY= -28.9375 ZZ= -24.1138 XY= 0.0005 XZ= 0.0007 YZ= 2.3838 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0932 YY= -2.3653 ZZ= 2.4584 XY= 0.0005 XZ= 0.0007 YZ= 2.3838 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= 1.1665 ZZZ= 2.2787 XYY= 0.0010 XXY= 2.7050 XXZ= -0.7923 XZZ= 0.0008 YZZ= 4.8777 YYZ= 3.1282 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -199.9674 YYYY= -160.4130 ZZZZ= -52.2727 XXXY= 0.0000 XXXZ= 0.0002 YYYX= 0.0021 YYYZ= 9.4845 ZZZX= 0.0010 ZZZY= 3.3150 XXYY= -61.5713 XXZZ= -43.5162 YYZZ= -32.0059 XXYZ= 0.4880 YYXZ= 0.0019 ZZXY= 0.0011 N-N= 1.341555180888D+02 E-N=-7.209114690501D+02 KE= 1.925379693062D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.13545 29.02906 2 (A)--O -10.23279 15.89032 3 (A)--O -10.17529 15.88207 4 (A)--O -10.17528 15.88104 5 (A)--O -1.00867 2.47142 6 (A)--O -0.76528 1.50783 7 (A)--O -0.68797 1.34232 8 (A)--O -0.59717 1.47906 9 (A)--O -0.47436 1.48454 10 (A)--O -0.46327 1.19508 11 (A)--O -0.42323 1.18839 12 (A)--O -0.40797 1.23719 13 (A)--O -0.38884 1.01034 14 (A)--O -0.35654 1.41136 15 (A)--O -0.35314 1.25354 16 (A)--O -0.31475 1.76117 17 (A)--O -0.26114 2.24424 18 (A)--V 0.07362 1.07610 19 (A)--V 0.11849 1.05676 20 (A)--V 0.13254 1.13053 21 (A)--V 0.15150 1.09408 22 (A)--V 0.15500 0.94480 23 (A)--V 0.17516 1.06239 24 (A)--V 0.18854 0.97800 25 (A)--V 0.19274 0.99553 26 (A)--V 0.22824 1.63128 27 (A)--V 0.24099 1.96484 28 (A)--V 0.26503 1.47168 29 (A)--V 0.50374 1.73179 30 (A)--V 0.53552 1.67995 31 (A)--V 0.55301 2.22513 32 (A)--V 0.58253 2.09514 33 (A)--V 0.58671 1.86120 34 (A)--V 0.64098 2.53212 35 (A)--V 0.70852 2.23353 36 (A)--V 0.70940 2.52003 37 (A)--V 0.76380 2.01966 38 (A)--V 0.83530 2.94885 39 (A)--V 0.85868 2.69186 40 (A)--V 0.88974 2.41152 41 (A)--V 0.89431 2.57468 42 (A)--V 0.90551 2.54110 43 (A)--V 0.91504 2.65614 44 (A)--V 0.94014 2.58421 45 (A)--V 0.97008 2.71682 46 (A)--V 0.98259 2.07586 47 (A)--V 1.01461 2.72130 48 (A)--V 1.05230 3.31844 49 (A)--V 1.13376 3.22452 50 (A)--V 1.35161 2.31696 51 (A)--V 1.40763 2.56705 52 (A)--V 1.41791 2.57457 53 (A)--V 1.55749 2.76045 54 (A)--V 1.65035 2.62168 55 (A)--V 1.73793 2.87913 56 (A)--V 1.77363 3.05283 57 (A)--V 1.79307 3.13186 58 (A)--V 1.85540 3.01286 59 (A)--V 1.96820 3.26542 60 (A)--V 1.97902 3.33642 61 (A)--V 2.07264 3.45406 62 (A)--V 2.15152 3.54335 63 (A)--V 2.18510 3.49418 64 (A)--V 2.22910 3.69297 65 (A)--V 2.23406 3.61536 66 (A)--V 2.24999 3.61488 67 (A)--V 2.36608 3.70440 68 (A)--V 2.51501 3.95833 69 (A)--V 2.52362 3.91064 70 (A)--V 2.59775 4.05955 71 (A)--V 2.72586 4.25182 72 (A)--V 2.85804 4.53820 73 (A)--V 3.74919 10.32829 74 (A)--V 4.16560 10.23769 75 (A)--V 4.27925 10.27482 76 (A)--V 4.50346 10.38320 Total kinetic energy from orbitals= 1.925379693062D+02 Exact polarizability: 37.225 0.000 36.895 0.001 1.240 36.073 Approx polarizability: 44.114 0.000 49.802 0.001 1.687 50.498 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001501 0.000025398 0.000008951 2 6 0.000040998 -0.000062886 -0.000065490 3 6 -0.000023710 0.000009550 0.000008974 4 1 -0.000019541 -0.000008525 0.000000589 5 1 -0.000001638 0.000002600 -0.000007449 6 1 0.000004115 -0.000015708 -0.000005758 7 1 -0.000004991 0.000006330 -0.000011791 8 1 -0.000001443 0.000002120 -0.000007354 9 1 0.000013123 -0.000009956 -0.000005504 10 1 0.000015244 0.000014448 0.000000301 11 8 -0.000023975 0.000040450 0.000063943 12 1 0.000000318 -0.000003822 0.000020587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065490 RMS 0.000023540 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000002( 1) 0.000025( 13) 0.000009( 25) 2 C 0.000041( 2) -0.000063( 14) -0.000065( 26) 3 C -0.000024( 3) 0.000010( 15) 0.000009( 27) 4 H -0.000020( 4) -0.000009( 16) 0.000001( 28) 5 H -0.000002( 5) 0.000003( 17) -0.000007( 29) 6 H 0.000004( 6) -0.000016( 18) -0.000006( 30) 7 H -0.000005( 7) 0.000006( 19) -0.000012( 31) 8 H -0.000001( 8) 0.000002( 20) -0.000007( 32) 9 H 0.000013( 9) -0.000010( 21) -0.000006( 33) 10 H 0.000015( 10) 0.000014( 22) 0.000000( 34) 11 O -0.000024( 11) 0.000040( 23) 0.000064( 35) 12 H 0.000000( 12) -0.000004( 24) 0.000021( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000065490 RMS 0.000023540 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1555180888 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 134.1555180888 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. Keep R1 integrals in memory in canonical form, NReq= 5071415. SCF Done: E(RB+HF-LYP) = -194.353517768 A.U. after 8 cycles Convg = 0.5994D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 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. Store integrals in memory, NReq= 4712638. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 36.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13546 -10.23280 -10.17865 -10.17194 -1.00867 Alpha occ. eigenvalues -- -0.76537 -0.68794 -0.59715 -0.47440 -0.46334 Alpha occ. eigenvalues -- -0.42353 -0.40782 -0.38897 -0.35636 -0.35298 Alpha occ. eigenvalues -- -0.31474 -0.26114 Alpha virt. eigenvalues -- 0.07352 0.11819 0.13221 0.15179 0.15462 Alpha virt. eigenvalues -- 0.17461 0.18918 0.19334 0.22815 0.24101 Alpha virt. eigenvalues -- 0.26517 0.50372 0.53534 0.55300 0.58129 Alpha virt. eigenvalues -- 0.58804 0.64103 0.70794 0.70998 0.76380 Alpha virt. eigenvalues -- 0.83529 0.85862 0.88854 0.89442 0.90614 Alpha virt. eigenvalues -- 0.91541 0.94012 0.96969 0.98311 1.01466 Alpha virt. eigenvalues -- 1.05232 1.13375 1.35159 1.40764 1.41791 Alpha virt. eigenvalues -- 1.55748 1.65035 1.73790 1.77361 1.79308 Alpha virt. eigenvalues -- 1.85541 1.96793 1.97929 2.07263 2.15146 Alpha virt. eigenvalues -- 2.18498 2.22922 2.23394 2.25011 2.36609 Alpha virt. eigenvalues -- 2.51500 2.52363 2.59775 2.72586 2.85804 Alpha virt. eigenvalues -- 3.74918 4.16553 4.27930 4.50347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.175145 0.369282 -0.062906 0.371402 0.363575 0.345914 2 C 0.369282 4.651763 0.363258 -0.027504 -0.030768 -0.022583 3 C -0.062906 0.363258 5.190487 0.005766 -0.008308 0.000813 4 H 0.371402 -0.027504 0.005766 0.543187 -0.030796 -0.025580 5 H 0.363575 -0.030768 -0.008308 -0.030796 0.589519 -0.029100 6 H 0.345914 -0.022583 0.000813 -0.025580 -0.029100 0.584420 7 H -0.053188 0.390993 -0.054817 -0.004538 0.005684 -0.000952 8 H -0.007822 -0.030168 0.362432 -0.000079 0.005643 0.000088 9 H 0.000910 -0.021522 0.344407 -0.000141 0.000080 0.000396 10 H 0.005857 -0.027850 0.367072 -0.000184 -0.000075 -0.000145 11 O -0.050249 0.274143 -0.050181 0.002430 -0.002120 0.003585 12 H -0.006318 -0.030349 -0.006627 -0.000686 0.005578 -0.000103 7 8 9 10 11 12 1 C -0.053188 -0.007822 0.000910 0.005857 -0.050249 -0.006318 2 C 0.390993 -0.030168 -0.021522 -0.027850 0.274143 -0.030349 3 C -0.054817 0.362432 0.344407 0.367072 -0.050181 -0.006627 4 H -0.004538 -0.000079 -0.000141 -0.000184 0.002430 -0.000686 5 H 0.005684 0.005643 0.000080 -0.000075 -0.002120 0.005578 6 H -0.000952 0.000088 0.000396 -0.000145 0.003585 -0.000103 7 H 0.614198 0.005733 -0.000849 -0.004569 -0.044519 0.008634 8 H 0.005733 0.593271 -0.029070 -0.032481 -0.002056 0.005684 9 H -0.000849 -0.029070 0.588372 -0.026990 0.003596 -0.000094 10 H -0.004569 -0.032481 -0.026990 0.567237 0.002723 -0.000702 11 O -0.044519 -0.002056 0.003596 0.002723 8.249746 0.229409 12 H 0.008634 0.005684 -0.000094 -0.000702 0.229409 0.416455 Mulliken atomic charges: 1 1 C -0.451603 2 C 0.141306 3 C -0.451398 4 H 0.166723 5 H 0.131089 6 H 0.143247 7 H 0.138190 8 H 0.128825 9 H 0.140904 10 H 0.150107 11 O -0.616508 12 H 0.379117 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.010543 2 C 0.279496 3 C -0.031562 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.237391 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.017017 2 C 0.554762 3 C 0.022240 4 H -0.012420 5 H -0.031640 6 H -0.019691 7 H -0.069617 8 H -0.034516 9 H -0.023404 10 H -0.027710 11 O -0.602455 12 H 0.227436 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046735 2 C 0.485145 3 C -0.063391 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.375020 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 320.6036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1784 Y= -1.2861 Z= 0.9783 Tot= 1.6257 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.6667 YY= -28.9375 ZZ= -24.1139 XY= 0.0535 XZ= 0.0145 YZ= 2.3839 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0940 YY= -2.3647 ZZ= 2.4588 XY= 0.0535 XZ= 0.0145 YZ= 2.3839 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0659 YYY= 1.1667 ZZZ= 2.2787 XYY= -0.1879 XXY= 2.7047 XXZ= -0.7917 XZZ= -0.1224 YZZ= 4.8777 YYZ= 3.1283 XYZ= 0.0197 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -199.9827 YYYY= -160.4128 ZZZZ= -52.2729 XXXY= 0.3632 XXXZ= 0.0998 YYYX= 0.1805 YYYZ= 9.4846 ZZZX= -0.0121 ZZZY= 3.3151 XXYY= -61.5723 XXZZ= -43.5173 YYZZ= -32.0060 XXYZ= 0.4882 YYXZ= -0.0005 ZZXY= 0.0510 N-N= 1.341555180888D+02 E-N=-7.209113518871D+02 KE= 1.925379676042D+02 Exact polarizability: 37.230 0.017 36.895 -0.028 1.239 36.072 Approx polarizability: 44.122 0.015 49.804 -0.032 1.687 50.499 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170104 0.000005442 -0.000034500 2 6 -0.001053097 0.000105630 0.000005027 3 6 0.000133906 -0.000063144 0.000052385 4 1 0.000182613 -0.000155327 0.000068384 5 1 -0.000056189 0.000032423 -0.000038754 6 1 -0.000088806 0.000080534 -0.000011534 7 1 0.000029576 -0.000000308 0.000013209 8 1 -0.000054861 -0.000025713 0.000057062 9 1 -0.000075581 -0.000050624 -0.000000782 10 1 0.000251423 0.000157699 -0.000069651 11 8 0.001210218 -0.000076871 -0.000022775 12 1 -0.000649307 -0.000009740 -0.000018072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001210218 RMS 0.000300908 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1555180888 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 134.1555180888 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. Keep R1 integrals in memory in canonical form, NReq= 5071415. SCF Done: E(RB+HF-LYP) = -194.353518360 A.U. after 8 cycles Convg = 0.6096D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 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. Store integrals in memory, NReq= 4712638. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 36.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13546 -10.23280 -10.17864 -10.17195 -1.00867 Alpha occ. eigenvalues -- -0.76537 -0.68794 -0.59715 -0.47439 -0.46334 Alpha occ. eigenvalues -- -0.42352 -0.40782 -0.38897 -0.35636 -0.35298 Alpha occ. eigenvalues -- -0.31474 -0.26114 Alpha virt. eigenvalues -- 0.07352 0.11820 0.13221 0.15179 0.15463 Alpha virt. eigenvalues -- 0.17461 0.18918 0.19334 0.22815 0.24101 Alpha virt. eigenvalues -- 0.26517 0.50372 0.53534 0.55300 0.58128 Alpha virt. eigenvalues -- 0.58805 0.64103 0.70795 0.70998 0.76380 Alpha virt. eigenvalues -- 0.83529 0.85862 0.88854 0.89442 0.90613 Alpha virt. eigenvalues -- 0.91540 0.94012 0.96970 0.98310 1.01467 Alpha virt. eigenvalues -- 1.05232 1.13375 1.35160 1.40764 1.41791 Alpha virt. eigenvalues -- 1.55748 1.65035 1.73790 1.77361 1.79307 Alpha virt. eigenvalues -- 1.85542 1.96793 1.97929 2.07263 2.15146 Alpha virt. eigenvalues -- 2.18498 2.22922 2.23394 2.25011 2.36609 Alpha virt. eigenvalues -- 2.51500 2.52363 2.59775 2.72586 2.85804 Alpha virt. eigenvalues -- 3.74918 4.16553 4.27930 4.50347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.190503 0.363247 -0.062905 0.367074 0.362431 0.344397 2 C 0.363247 4.651762 0.369292 -0.027849 -0.030166 -0.021521 3 C -0.062905 0.369292 5.175131 0.005856 -0.007822 0.000910 4 H 0.367074 -0.027849 0.005856 0.567232 -0.032478 -0.026991 5 H 0.362431 -0.030166 -0.007822 -0.032478 0.593268 -0.029069 6 H 0.344397 -0.021521 0.000910 -0.026991 -0.029069 0.588390 7 H -0.054827 0.390993 -0.053178 -0.004568 0.005733 -0.000847 8 H -0.008308 -0.030771 0.363575 -0.000075 0.005643 0.000081 9 H 0.000814 -0.022585 0.345922 -0.000145 0.000087 0.000396 10 H 0.005767 -0.027506 0.371401 -0.000184 -0.000079 -0.000141 11 O -0.050194 0.274144 -0.050236 0.002723 -0.002054 0.003597 12 H -0.006622 -0.030349 -0.006323 -0.000702 0.005681 -0.000094 7 8 9 10 11 12 1 C -0.054827 -0.008308 0.000814 0.005767 -0.050194 -0.006622 2 C 0.390993 -0.030771 -0.022585 -0.027506 0.274144 -0.030349 3 C -0.053178 0.363575 0.345922 0.371401 -0.050236 -0.006323 4 H -0.004568 -0.000075 -0.000145 -0.000184 0.002723 -0.000702 5 H 0.005733 0.005643 0.000087 -0.000079 -0.002054 0.005681 6 H -0.000847 0.000081 0.000396 -0.000141 0.003597 -0.000094 7 H 0.614198 0.005684 -0.000954 -0.004539 -0.044519 0.008634 8 H 0.005684 0.589522 -0.029100 -0.030799 -0.002123 0.005582 9 H -0.000954 -0.029100 0.584406 -0.025579 0.003585 -0.000103 10 H -0.004539 -0.030799 -0.025579 0.543191 0.002430 -0.000686 11 O -0.044519 -0.002123 0.003585 0.002430 8.249746 0.229410 12 H 0.008634 0.005582 -0.000103 -0.000686 0.229410 0.416452 Mulliken atomic charges: 1 1 C -0.451376 2 C 0.141306 3 C -0.451625 4 H 0.150107 5 H 0.128825 6 H 0.140893 7 H 0.138190 8 H 0.131089 9 H 0.143256 10 H 0.166724 11 O -0.616509 12 H 0.379120 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.031551 2 C 0.279496 3 C -0.010555 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.237390 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.022236 2 C 0.554762 3 C 0.017021 4 H -0.027707 5 H -0.034513 6 H -0.023416 7 H -0.069617 8 H -0.031643 9 H -0.019682 10 H -0.012422 11 O -0.602458 12 H 0.227439 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.063401 2 C 0.485145 3 C -0.046726 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.375018 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 320.6036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1792 Y= -1.2861 Z= 0.9783 Tot= 1.6258 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.6667 YY= -28.9375 ZZ= -24.1139 XY= -0.0526 XZ= -0.0131 YZ= 2.3839 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0940 YY= -2.3647 ZZ= 2.4588 XY= -0.0526 XZ= -0.0131 YZ= 2.3839 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0672 YYY= 1.1667 ZZZ= 2.2788 XYY= 0.1899 XXY= 2.7047 XXZ= -0.7917 XZZ= 0.1240 YZZ= 4.8777 YYZ= 3.1283 XYZ= -0.0175 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -199.9829 YYYY= -160.4128 ZZZZ= -52.2729 XXXY= -0.3632 XXXZ= -0.0994 YYYX= -0.1763 YYYZ= 9.4846 ZZZX= 0.0141 ZZZY= 3.3151 XXYY= -61.5723 XXZZ= -43.5173 YYZZ= -32.0060 XXYZ= 0.4882 YYXZ= 0.0043 ZZXY= -0.0488 N-N= 1.341555180888D+02 E-N=-7.209113525452D+02 KE= 1.925379668290D+02 Exact polarizability: 37.230 -0.017 36.895 0.030 1.239 36.072 Approx polarizability: 44.122 -0.014 49.804 0.035 1.687 50.498 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133049 -0.000062464 0.000051944 2 6 0.001051512 0.000105905 0.000004989 3 6 -0.000169127 0.000004804 -0.000034008 4 1 -0.000251669 0.000157395 -0.000069752 5 1 0.000054915 -0.000026067 0.000057441 6 1 0.000075653 -0.000050697 -0.000000465 7 1 -0.000030856 -0.000000326 0.000013209 8 1 0.000056250 0.000032767 -0.000039138 9 1 0.000088926 0.000080499 -0.000011880 10 1 -0.000182940 -0.000154978 0.000068510 11 8 -0.001205212 -0.000077143 -0.000022503 12 1 0.000645598 -0.000009696 -0.000018347 ------------------------------------------------------------------- Cartesian Forces: Max 0.001205212 RMS 0.000299958 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1555180888 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 134.1555180888 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. Keep R1 integrals in memory in canonical form, NReq= 5071415. SCF Done: E(RB+HF-LYP) = -194.354473529 A.U. after 8 cycles Convg = 0.9192D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 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. Store integrals in memory, NReq= 4712638. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 36.68 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13748 -10.23237 -10.17331 -10.17330 -1.01049 Alpha occ. eigenvalues -- -0.76414 -0.68611 -0.59704 -0.47426 -0.46263 Alpha occ. eigenvalues -- -0.42193 -0.40692 -0.38660 -0.35597 -0.35192 Alpha occ. eigenvalues -- -0.31523 -0.26250 Alpha virt. eigenvalues -- 0.07311 0.11847 0.13424 0.15378 0.15702 Alpha virt. eigenvalues -- 0.17643 0.19066 0.19566 0.22996 0.24102 Alpha virt. eigenvalues -- 0.26644 0.50595 0.53709 0.55393 0.58380 Alpha virt. eigenvalues -- 0.58758 0.64187 0.70942 0.71002 0.76614 Alpha virt. eigenvalues -- 0.83236 0.85970 0.89108 0.89583 0.90870 Alpha virt. eigenvalues -- 0.91687 0.94120 0.97243 0.98381 1.01224 Alpha virt. eigenvalues -- 1.05004 1.13160 1.35338 1.40741 1.41883 Alpha virt. eigenvalues -- 1.55640 1.65042 1.73822 1.77419 1.79384 Alpha virt. eigenvalues -- 1.85457 1.96908 1.98038 2.07371 2.15165 Alpha virt. eigenvalues -- 2.18610 2.23057 2.23482 2.25186 2.36510 Alpha virt. eigenvalues -- 2.51547 2.52445 2.59760 2.72657 2.85668 Alpha virt. eigenvalues -- 3.74670 4.16702 4.28125 4.50425 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.177237 0.368418 -0.062627 0.368238 0.363477 0.348343 2 C 0.368418 4.655290 0.368429 -0.028109 -0.030810 -0.021990 3 C -0.062627 0.368429 5.177223 0.005823 -0.008002 0.000769 4 H 0.368238 -0.028109 0.005823 0.561004 -0.032040 -0.025931 5 H 0.363477 -0.030810 -0.008002 -0.032040 0.590053 -0.028255 6 H 0.348343 -0.021990 0.000769 -0.025931 -0.028255 0.573432 7 H -0.053652 0.390481 -0.053642 -0.004578 0.005698 -0.000936 8 H -0.008003 -0.030812 0.363478 -0.000075 0.005564 0.000072 9 H 0.000769 -0.021991 0.348352 -0.000137 0.000072 0.000403 10 H 0.005824 -0.028110 0.368237 -0.000188 -0.000076 -0.000137 11 O -0.050231 0.271087 -0.050218 0.002560 -0.002130 0.003536 12 H -0.006310 -0.030692 -0.006315 -0.000688 0.005693 -0.000106 7 8 9 10 11 12 1 C -0.053652 -0.008003 0.000769 0.005824 -0.050231 -0.006310 2 C 0.390481 -0.030812 -0.021991 -0.028110 0.271087 -0.030692 3 C -0.053642 0.363478 0.348352 0.368237 -0.050218 -0.006315 4 H -0.004578 -0.000075 -0.000137 -0.000188 0.002560 -0.000688 5 H 0.005698 0.005564 0.000072 -0.000076 -0.002130 0.005693 6 H -0.000936 0.000072 0.000403 -0.000137 0.003536 -0.000106 7 H 0.614641 0.005698 -0.000937 -0.004580 -0.044603 0.008689 8 H 0.005698 0.590056 -0.028255 -0.032042 -0.002133 0.005696 9 H -0.000937 -0.028255 0.573416 -0.025930 0.003535 -0.000106 10 H -0.004580 -0.032042 -0.025930 0.561007 0.002560 -0.000688 11 O -0.044603 -0.002133 0.003535 0.002560 8.259327 0.228675 12 H 0.008689 0.005696 -0.000106 -0.000688 0.228675 0.419086 Mulliken atomic charges: 1 1 C -0.451485 2 C 0.138810 3 C -0.451507 4 H 0.154121 5 H 0.130756 6 H 0.150798 7 H 0.137721 8 H 0.130757 9 H 0.150808 10 H 0.154122 11 O -0.621966 12 H 0.377066 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015810 2 C 0.276531 3 C -0.015820 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.244901 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.018313 2 C 0.555772 3 C 0.018316 4 H -0.023133 5 H -0.032228 6 H -0.013975 7 H -0.070396 8 H -0.032230 9 H -0.013965 10 H -0.023135 11 O -0.608060 12 H 0.224722 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.051024 2 C 0.485376 3 C -0.051014 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.383338 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 320.5212 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -1.4629 Z= 0.9724 Tot= 1.7566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.6672 YY= -28.8277 ZZ= -24.1124 XY= 0.0005 XZ= 0.0007 YZ= 2.3920 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1314 YY= -2.2920 ZZ= 2.4234 XY= 0.0005 XZ= 0.0007 YZ= 2.3920 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= 0.4304 ZZZ= 2.2856 XYY= 0.0010 XXY= 2.4023 XXZ= -0.7664 XZZ= 0.0008 YZZ= 4.7636 YYZ= 3.0614 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -200.2492 YYYY= -159.7679 ZZZZ= -52.2722 XXXY= 0.0001 XXXZ= 0.0002 YYYX= 0.0021 YYYZ= 9.5620 ZZZX= 0.0010 ZZZY= 3.3039 XXYY= -61.1407 XXZZ= -43.4928 YYZZ= -31.9434 XXYZ= 0.5138 YYXZ= 0.0019 ZZXY= 0.0011 N-N= 1.341555180888D+02 E-N=-7.209317863363D+02 KE= 1.925388607538D+02 Exact polarizability: 37.243 0.000 36.730 0.001 1.202 36.073 Approx polarizability: 44.134 0.000 49.526 0.001 1.634 50.503 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200299 -0.000049283 -0.000057627 2 6 -0.000000884 -0.001420854 -0.000162001 3 6 -0.000199389 -0.000049868 -0.000057148 4 1 -0.000131737 -0.000028835 -0.000067319 5 1 0.000028809 -0.000085961 -0.000018547 6 1 0.000003323 0.000265523 0.000124467 7 1 -0.000000630 0.000039039 -0.000009006 8 1 -0.000028764 -0.000085603 -0.000018909 9 1 -0.000003177 0.000265531 0.000124118 10 1 0.000131418 -0.000028544 -0.000067201 11 8 0.000002574 0.001730602 0.000255354 12 1 -0.000001841 -0.000551748 -0.000046182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001730602 RMS 0.000399275 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1555180888 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 134.1555180888 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. Keep R1 integrals in memory in canonical form, NReq= 5071415. SCF Done: E(RB+HF-LYP) = -194.352561416 A.U. after 8 cycles Convg = 0.9403D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 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. Store integrals in memory, NReq= 4712638. 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. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. Isotropic polarizability for W= 0.000000 36.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13345 -10.23322 -10.17728 -10.17727 -1.00687 Alpha occ. eigenvalues -- -0.76645 -0.68985 -0.59734 -0.47449 -0.46395 Alpha occ. eigenvalues -- -0.42458 -0.40905 -0.39110 -0.35710 -0.35436 Alpha occ. eigenvalues -- -0.31419 -0.25976 Alpha virt. eigenvalues -- 0.07374 0.11865 0.13077 0.14910 0.15310 Alpha virt. eigenvalues -- 0.17402 0.18538 0.19097 0.22652 0.24098 Alpha virt. eigenvalues -- 0.26362 0.50152 0.53394 0.55206 0.58125 Alpha virt. eigenvalues -- 0.58583 0.64008 0.70761 0.70879 0.76146 Alpha virt. eigenvalues -- 0.83818 0.85765 0.88837 0.89274 0.90229 Alpha virt. eigenvalues -- 0.91318 0.93915 0.96775 0.98134 1.01711 Alpha virt. eigenvalues -- 1.05457 1.13591 1.34983 1.40784 1.41699 Alpha virt. eigenvalues -- 1.55856 1.65027 1.73755 1.77311 1.79229 Alpha virt. eigenvalues -- 1.85623 1.96734 1.97765 2.07154 2.15137 Alpha virt. eigenvalues -- 2.18409 2.22751 2.23340 2.24811 2.36701 Alpha virt. eigenvalues -- 2.51455 2.52278 2.59791 2.72514 2.85940 Alpha virt. eigenvalues -- 3.75165 4.16417 4.27725 4.50266 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.188230 0.364295 -0.063197 0.370430 0.362555 0.341739 2 C 0.364295 4.647983 0.364306 -0.027263 -0.030128 -0.022108 3 C -0.063197 0.364306 5.188214 0.005801 -0.008135 0.000955 4 H 0.370430 -0.027263 0.005801 0.549173 -0.031226 -0.026634 5 H 0.362555 -0.030128 -0.008135 -0.031226 0.592714 -0.029917 6 H 0.341739 -0.022108 0.000955 -0.026634 -0.029917 0.599670 7 H -0.054364 0.391502 -0.054354 -0.004531 0.005718 -0.000860 8 H -0.008135 -0.030131 0.362556 -0.000079 0.005717 0.000097 9 H 0.000956 -0.022109 0.341748 -0.000149 0.000096 0.000386 10 H 0.005801 -0.027265 0.370429 -0.000180 -0.000079 -0.000149 11 O -0.050208 0.277147 -0.050194 0.002585 -0.002040 0.003646 12 H -0.006625 -0.030010 -0.006630 -0.000700 0.005567 -0.000091 7 8 9 10 11 12 1 C -0.054364 -0.008135 0.000956 0.005801 -0.050208 -0.006625 2 C 0.391502 -0.030131 -0.022109 -0.027265 0.277147 -0.030010 3 C -0.054354 0.362556 0.341748 0.370429 -0.050194 -0.006630 4 H -0.004531 -0.000079 -0.000149 -0.000180 0.002585 -0.000700 5 H 0.005718 0.005717 0.000096 -0.000079 -0.002040 0.005567 6 H -0.000860 0.000097 0.000386 -0.000149 0.003646 -0.000091 7 H 0.613755 0.005718 -0.000861 -0.004532 -0.044427 0.008581 8 H 0.005718 0.592717 -0.029918 -0.031229 -0.002043 0.005570 9 H -0.000861 -0.029918 0.599655 -0.026633 0.003645 -0.000091 10 H -0.004532 -0.031229 -0.026633 0.549179 0.002586 -0.000700 11 O -0.044427 -0.002043 0.003645 0.002586 8.240207 0.230117 12 H 0.008581 0.005570 -0.000091 -0.000700 0.230117 0.413856 Mulliken atomic charges: 1 1 C -0.451477 2 C 0.143782 3 C -0.451499 4 H 0.162774 5 H 0.129159 6 H 0.133265 7 H 0.138654 8 H 0.129159 9 H 0.133275 10 H 0.162773 11 O -0.611021 12 H 0.381157 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.026279 2 C 0.282436 3 C -0.026292 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.229865 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.020952 2 C 0.553765 3 C 0.020956 4 H -0.016919 5 H -0.033931 6 H -0.029221 7 H -0.068843 8 H -0.033934 9 H -0.029211 10 H -0.016923 11 O -0.596841 12 H 0.230151 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.059120 2 C 0.484922 3 C -0.059111 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.366690 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 320.6861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -1.1085 Z= 0.9843 Tot= 1.4824 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.6644 YY= -29.0491 ZZ= -24.1155 XY= 0.0005 XZ= 0.0007 YZ= 2.3751 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0547 YY= -2.4394 ZZ= 2.4941 XY= 0.0005 XZ= 0.0007 YZ= 2.3751 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= 1.9089 ZZZ= 2.2721 XYY= 0.0011 XXY= 3.0093 XXZ= -0.8174 XZZ= 0.0008 YZZ= 4.9922 YYZ= 3.1960 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -199.6916 YYYY= -161.0741 ZZZZ= -52.2739 XXXY= -0.0001 XXXZ= 0.0002 YYYX= 0.0022 YYYZ= 9.4039 ZZZX= 0.0010 ZZZY= 3.3250 XXYY= -62.0076 XXZZ= -43.5405 YYZZ= -32.0702 XXYZ= 0.4611 YYXZ= 0.0019 ZZXY= 0.0011 N-N= 1.341555180888D+02 E-N=-7.208908949246D+02 KE= 1.925370698965D+02 Exact polarizability: 37.208 0.000 37.063 0.001 1.278 36.072 Approx polarizability: 44.097 0.000 50.092 0.001 1.742 50.494 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000167076 0.000020724 0.000074907 2 6 -0.000000704 0.001607867 0.000173956 3 6 0.000168009 0.000019993 0.000075359 4 1 0.000087389 0.000028279 0.000068103 5 1 -0.000028175 0.000086647 0.000035614 6 1 -0.000017264 -0.000262086 -0.000138147 7 1 -0.000000649 -0.000034566 0.000035143 8 1 0.000028243 0.000086987 0.000035215 9 1 0.000017311 -0.000262059 -0.000138461 10 1 -0.000087647 0.000028640 0.000068213 11 8 0.000002432 -0.001856127 -0.000306653 12 1 -0.000001869 0.000535701 0.000016750 ------------------------------------------------------------------- Cartesian Forces: Max 0.001856127 RMS 0.000432509 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1555180888 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 134.1555180888 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. Keep R1 integrals in memory in canonical form, NReq= 5071415. SCF Done: E(RB+HF-LYP) = -194.352788773 A.U. after 8 cycles Convg = 0.4996D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 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. Store integrals in memory, NReq= 4712638. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.65D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 36.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13583 -10.23211 -10.17564 -10.17563 -1.00899 Alpha occ. eigenvalues -- -0.76529 -0.68824 -0.59718 -0.47449 -0.46312 Alpha occ. eigenvalues -- -0.42337 -0.40808 -0.38956 -0.35664 -0.35312 Alpha occ. eigenvalues -- -0.31455 -0.26132 Alpha virt. eigenvalues -- 0.07169 0.11893 0.13139 0.15009 0.15505 Alpha virt. eigenvalues -- 0.17734 0.18787 0.19343 0.22785 0.24106 Alpha virt. eigenvalues -- 0.26483 0.50333 0.53574 0.55329 0.58219 Alpha virt. eigenvalues -- 0.58666 0.64140 0.70847 0.70997 0.76360 Alpha virt. eigenvalues -- 0.83437 0.85962 0.88931 0.89419 0.90495 Alpha virt. eigenvalues -- 0.91390 0.94152 0.96945 0.98269 1.01385 Alpha virt. eigenvalues -- 1.05209 1.13370 1.35133 1.40768 1.41791 Alpha virt. eigenvalues -- 1.55726 1.65109 1.73772 1.77381 1.79316 Alpha virt. eigenvalues -- 1.85516 1.96820 1.97904 2.07265 2.15176 Alpha virt. eigenvalues -- 2.18490 2.22893 2.23386 2.24968 2.36578 Alpha virt. eigenvalues -- 2.51515 2.52364 2.59774 2.72601 2.85821 Alpha virt. eigenvalues -- 3.74900 4.16553 4.27890 4.50386 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.183621 0.365883 -0.062948 0.370208 0.360078 0.346195 2 C 0.365883 4.652763 0.365894 -0.027527 -0.030896 -0.021804 3 C -0.062948 0.365894 5.183606 0.005788 -0.008274 0.000931 4 H 0.370208 -0.027527 0.005788 0.551072 -0.032243 -0.025642 5 H 0.360078 -0.030896 -0.008274 -0.032243 0.604795 -0.029602 6 H 0.346195 -0.021804 0.000931 -0.025642 -0.029602 0.581746 7 H -0.053124 0.392874 -0.053114 -0.004497 0.005706 -0.000939 8 H -0.008275 -0.030899 0.360079 -0.000082 0.005830 0.000083 9 H 0.000932 -0.021805 0.346204 -0.000140 0.000082 0.000386 10 H 0.005788 -0.027528 0.370207 -0.000181 -0.000082 -0.000140 11 O -0.050022 0.273262 -0.050009 0.002591 -0.002136 0.003563 12 H -0.006705 -0.030443 -0.006711 -0.000702 0.005823 -0.000101 7 8 9 10 11 12 1 C -0.053124 -0.008275 0.000932 0.005788 -0.050022 -0.006705 2 C 0.392874 -0.030899 -0.021805 -0.027528 0.273262 -0.030443 3 C -0.053114 0.360079 0.346204 0.370207 -0.050009 -0.006711 4 H -0.004497 -0.000082 -0.000140 -0.000181 0.002591 -0.000702 5 H 0.005706 0.005830 0.000082 -0.000082 -0.002136 0.005823 6 H -0.000939 0.000083 0.000386 -0.000140 0.003563 -0.000101 7 H 0.600269 0.005707 -0.000940 -0.004498 -0.043756 0.008617 8 H 0.005707 0.604799 -0.029603 -0.032245 -0.002139 0.005827 9 H -0.000940 -0.029603 0.581731 -0.025641 0.003562 -0.000101 10 H -0.004498 -0.032245 -0.025641 0.551076 0.002592 -0.000702 11 O -0.043756 -0.002139 0.003562 0.002592 8.249364 0.227489 12 H 0.008617 0.005827 -0.000101 -0.000702 0.227489 0.423189 Mulliken atomic charges: 1 1 C -0.451632 2 C 0.140227 3 C -0.451654 4 H 0.161355 5 H 0.120917 6 H 0.145324 7 H 0.147696 8 H 0.120918 9 H 0.145334 10 H 0.161356 11 O -0.614361 12 H 0.374520 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.024035 2 C 0.287923 3 C -0.024046 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.239841 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.020835 2 C 0.550313 3 C 0.020839 4 H -0.017874 5 H -0.040070 6 H -0.019136 7 H -0.061239 8 H -0.040072 9 H -0.019126 10 H -0.017877 11 O -0.597901 12 H 0.221307 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.056245 2 C 0.489074 3 C -0.056235 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.376593 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 320.6097 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -1.2920 Z= 0.8048 Tot= 1.5221 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.6484 YY= -28.9284 ZZ= -24.1496 XY= 0.0005 XZ= 0.0007 YZ= 2.4196 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0729 YY= -2.3529 ZZ= 2.4258 XY= 0.0005 XZ= 0.0007 YZ= 2.4196 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= 1.0582 ZZZ= 1.7777 XYY= 0.0010 XXY= 2.7156 XXZ= -1.0630 XZZ= 0.0008 YZZ= 4.9132 YYZ= 2.9321 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -199.6940 YYYY= -160.2659 ZZZZ= -52.3716 XXXY= 0.0000 XXXZ= 0.0002 YYYX= 0.0021 YYYZ= 9.5375 ZZZX= 0.0010 ZZZY= 3.4217 XXYY= -61.5245 XXZZ= -43.6665 YYZZ= -32.0996 XXYZ= 0.6444 YYXZ= 0.0018 ZZXY= 0.0011 N-N= 1.341555180888D+02 E-N=-7.209069674771D+02 KE= 1.925387437140D+02 Exact polarizability: 37.196 0.000 36.856 0.001 1.240 36.160 Approx polarizability: 44.081 0.000 49.740 0.001 1.672 50.662 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048295 -0.000018293 -0.000232639 2 6 -0.000000784 -0.000094037 -0.000555479 3 6 0.000049206 -0.000018928 -0.000232208 4 1 0.000041968 -0.000074681 -0.000074556 5 1 0.000057722 0.000025140 0.000350336 6 1 -0.000027845 0.000133637 -0.000065754 7 1 -0.000000642 -0.000041108 0.000324938 8 1 -0.000057656 0.000025524 0.000349962 9 1 0.000027954 0.000133640 -0.000066110 10 1 -0.000042276 -0.000074352 -0.000074434 11 8 0.000002401 0.000185814 0.000380435 12 1 -0.000001754 -0.000182356 -0.000104490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555479 RMS 0.000173723 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. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1555180888 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 76 RedAO= T NBF= 76 NBsUse= 76 1.00D-06 NBFU= 76 The nuclear repulsion energy is now 134.1555180888 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. Keep R1 integrals in memory in canonical form, NReq= 5071415. SCF Done: E(RB+HF-LYP) = -194.354243237 A.U. after 8 cycles Convg = 0.4695D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 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. Store integrals in memory, NReq= 4712638. 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. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.31D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 36.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.13509 -10.23349 -10.17495 -10.17494 -1.00836 Alpha occ. eigenvalues -- -0.76530 -0.68771 -0.59718 -0.47424 -0.46344 Alpha occ. eigenvalues -- -0.42311 -0.40787 -0.38814 -0.35645 -0.35317 Alpha occ. eigenvalues -- -0.31497 -0.26098 Alpha virt. eigenvalues -- 0.07538 0.11790 0.13368 0.15273 0.15494 Alpha virt. eigenvalues -- 0.17320 0.18934 0.19208 0.22863 0.24098 Alpha virt. eigenvalues -- 0.26523 0.50413 0.53529 0.55269 0.58287 Alpha virt. eigenvalues -- 0.58678 0.64055 0.70855 0.70881 0.76401 Alpha virt. eigenvalues -- 0.83618 0.85772 0.89003 0.89436 0.90614 Alpha virt. eigenvalues -- 0.91621 0.93881 0.97076 0.98251 1.01538 Alpha virt. eigenvalues -- 1.05251 1.13382 1.35188 1.40756 1.41791 Alpha virt. eigenvalues -- 1.55770 1.64960 1.73814 1.77343 1.79296 Alpha virt. eigenvalues -- 1.85564 1.96819 1.97899 2.07261 2.15126 Alpha virt. eigenvalues -- 2.18528 2.22924 2.23426 2.25028 2.36635 Alpha virt. eigenvalues -- 2.51486 2.52358 2.59774 2.72569 2.85786 Alpha virt. eigenvalues -- 3.74936 4.16566 4.27958 4.50304 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.181686 0.366959 -0.062869 0.368485 0.365734 0.344123 2 C 0.366959 4.650313 0.366969 -0.027838 -0.030048 -0.022310 3 C -0.062869 0.366969 5.181671 0.005835 -0.007865 0.000787 4 H 0.368485 -0.027838 0.005835 0.559064 -0.031020 -0.026930 5 H 0.365734 -0.030048 -0.007865 -0.031020 0.578253 -0.028562 6 H 0.344123 -0.022310 0.000787 -0.026930 -0.028562 0.591069 7 H -0.054890 0.388875 -0.054879 -0.004610 0.005707 -0.000857 8 H -0.007865 -0.030050 0.365735 -0.000073 0.005456 0.000086 9 H 0.000788 -0.022312 0.344132 -0.000146 0.000086 0.000404 10 H 0.005835 -0.027839 0.368484 -0.000187 -0.000073 -0.000146 11 O -0.050421 0.275087 -0.050408 0.002554 -0.002036 0.003618 12 H -0.006241 -0.030265 -0.006246 -0.000686 0.005440 -0.000096 7 8 9 10 11 12 1 C -0.054890 -0.007865 0.000788 0.005835 -0.050421 -0.006241 2 C 0.388875 -0.030050 -0.022312 -0.027839 0.275087 -0.030265 3 C -0.054879 0.365735 0.344132 0.368484 -0.050408 -0.006246 4 H -0.004610 -0.000073 -0.000146 -0.000187 0.002554 -0.000686 5 H 0.005707 0.005456 0.000086 -0.000073 -0.002036 0.005440 6 H -0.000857 0.000086 0.000404 -0.000146 0.003618 -0.000096 7 H 0.628460 0.005708 -0.000859 -0.004612 -0.045274 0.008650 8 H 0.005708 0.578256 -0.028563 -0.031022 -0.002038 0.005443 9 H -0.000859 -0.028563 0.591052 -0.026929 0.003618 -0.000096 10 H -0.004612 -0.031022 -0.026929 0.559068 0.002554 -0.000686 11 O -0.045274 -0.002038 0.003618 0.002554 8.250124 0.231261 12 H 0.008650 0.005443 -0.000096 -0.000686 0.231261 0.409844 Mulliken atomic charges: 1 1 C -0.451326 2 C 0.142459 3 C -0.451348 4 H 0.155552 5 H 0.138928 6 H 0.138813 7 H 0.128582 8 H 0.138928 9 H 0.138823 10 H 0.155552 11 O -0.618639 12 H 0.383676 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.018033 2 C 0.271041 3 C -0.018045 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.234962 12 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.018405 2 C 0.559282 3 C 0.018409 4 H -0.022163 5 H -0.026144 6 H -0.023972 7 H -0.078089 8 H -0.026146 9 H -0.023962 10 H -0.022165 11 O -0.606964 12 H 0.233511 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.053874 2 C 0.481193 3 C -0.053865 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O -0.373453 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 320.5974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -1.2801 Z= 1.1513 Tot= 1.7217 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.6824 YY= -28.9468 ZZ= -24.0806 XY= 0.0005 XZ= 0.0007 YZ= 2.3481 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1125 YY= -2.3768 ZZ= 2.4893 XY= 0.0005 XZ= 0.0007 YZ= 2.3481 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= 1.2750 ZZZ= 2.7785 XYY= 0.0011 XXY= 2.6942 XXZ= -0.5226 XZZ= 0.0008 YZZ= 4.8426 YYZ= 3.3235 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -200.2408 YYYY= -160.5608 ZZZZ= -52.1888 XXXY= 0.0000 XXXZ= 0.0002 YYYX= 0.0021 YYYZ= 9.4312 ZZZX= 0.0010 ZZZY= 3.2095 XXYY= -61.6185 XXZZ= -43.3694 YYZZ= -31.9151 XXYZ= 0.3323 YYXZ= 0.0019 ZZXY= 0.0011 N-N= 1.341555180888D+02 E-N=-7.209156093376D+02 KE= 1.925371592914D+02 Exact polarizability: 37.253 0.000 36.931 0.001 1.239 35.988 Approx polarizability: 44.148 0.000 49.865 0.001 1.702 50.342 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079493 -0.000023328 0.000222930 2 6 -0.000000803 0.000293605 0.000601560 3 6 -0.000078566 -0.000024013 0.000223433 4 1 -0.000085512 0.000069300 0.000075440 5 1 -0.000058376 -0.000021688 -0.000308499 6 1 0.000017438 -0.000104515 0.000052925 7 1 -0.000000637 0.000043181 -0.000330454 8 1 0.000058424 -0.000021375 -0.000308889 9 1 -0.000017353 -0.000104480 0.000052617 10 1 0.000085244 0.000069626 0.000075545 11 8 0.000002603 -0.000339947 -0.000448471 12 1 -0.000001954 0.000163634 0.000091864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601560 RMS 0.000189023 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 2 Difference= 1.4459413130D-04 Isotropic polarizability= 36.73 Bohr**3. 1 2 3 1 0.372260D+02 2 0.250539D-03 0.368941D+02 3 0.726470D-03 0.123925D+01 0.360721D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 5.2401686544D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 8 D= 4.0717290030D-04 Max difference in off-diagonal hyperpolarizabilities= 8.8522400552D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.506043D-02 K= 2 block: 1 2 1 0.909490D+01 2 -0.865621D-02 -0.882838D+02 K= 3 block: 1 2 3 1 -0.153146D+02 2 0.102870D-02 -0.199757D+02 3 0.653409D-02 0.310601D+00 0.454523D+02 Full mass-weighted force constant matrix: Low frequencies --- -0.0013 -0.0013 -0.0011 14.6561 15.0893 20.7427 Low frequencies --- 234.9944 273.8283 309.7594 Diagonal vibrational polarizability: 34.5334247 4.3964945 1.0194710 Diagonal vibrational hyperpolarizability: 0.0710457 -3.9806836 -1.8143639 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 -- 234.9852 273.8271 309.7042 Red. masses -- 1.0287 1.0763 1.0519 Frc consts -- 0.0335 0.0476 0.0594 IR Inten -- 0.7072 0.3897 102.9488 Raman Activ -- 0.0778 0.0319 3.7966 Depolar (P) -- 0.7500 0.5528 0.7500 Depolar (U) -- 0.8571 0.7120 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 0.01 0.00 0.03 -0.02 -0.03 -0.02 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 3 6 0.00 -0.02 -0.02 -0.01 0.00 0.03 -0.02 0.03 0.02 4 1 -0.01 -0.20 -0.29 0.01 0.21 0.37 -0.02 -0.07 -0.07 5 1 -0.15 0.40 0.04 0.21 -0.36 0.02 -0.06 0.00 -0.02 6 1 0.17 -0.12 0.38 -0.19 0.13 -0.29 0.04 -0.04 -0.01 7 1 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 8 1 -0.15 -0.40 -0.04 -0.21 -0.36 0.02 -0.06 0.00 0.02 9 1 0.17 0.12 -0.38 0.19 0.13 -0.29 0.04 0.04 0.01 10 1 -0.01 0.20 0.29 -0.01 0.21 0.37 -0.02 0.07 0.07 11 8 0.00 0.00 0.00 0.00 0.01 -0.05 -0.01 0.00 0.00 12 1 -0.08 0.00 0.00 0.00 0.06 -0.06 0.98 0.00 0.00 4 5 6 A A A Frequencies -- 357.5178 427.5598 471.5258 Red. masses -- 2.1454 3.3591 2.0127 Frc consts -- 0.1616 0.3618 0.2637 IR Inten -- 0.2430 30.6462 3.8569 Raman Activ -- 0.2031 0.6092 0.5017 Depolar (P) -- 0.4357 0.7500 0.0509 Depolar (U) -- 0.6070 0.8571 0.0968 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.11 0.02 0.10 0.16 0.00 -0.09 -0.06 -0.03 2 6 0.00 0.12 -0.01 0.14 0.00 0.00 0.00 0.01 0.21 3 6 -0.14 -0.11 0.02 0.10 -0.16 0.00 0.09 -0.06 -0.03 4 1 -0.04 -0.38 0.08 0.23 0.39 0.02 -0.01 -0.05 -0.22 5 1 0.23 -0.15 0.02 0.13 0.26 0.00 -0.43 -0.25 -0.05 6 1 0.44 -0.12 0.01 -0.19 0.15 0.07 0.06 0.01 -0.23 7 1 0.00 0.14 -0.01 0.22 0.00 0.00 0.00 -0.09 0.21 8 1 -0.23 -0.15 0.02 0.13 -0.26 0.00 0.43 -0.25 -0.05 9 1 -0.44 -0.12 0.01 -0.19 -0.15 -0.07 -0.06 0.01 -0.23 10 1 0.04 -0.38 0.08 0.23 -0.39 -0.02 0.01 -0.05 -0.22 11 8 0.00 0.13 -0.02 -0.30 0.00 0.00 0.00 0.10 -0.07 12 1 0.00 0.16 -0.02 0.28 0.00 0.00 0.00 0.39 -0.07 7 8 9 A A A Frequencies -- 820.8632 930.6826 947.4273 Red. masses -- 2.9139 1.4092 1.2408 Frc consts -- 1.1568 0.7191 0.6562 IR Inten -- 6.4180 0.2337 0.8087 Raman Activ -- 9.0235 3.4356 2.5034 Depolar (P) -- 0.1710 0.7500 0.7500 Depolar (U) -- 0.2920 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.11 -0.02 -0.01 -0.10 0.05 -0.05 -0.06 -0.05 2 6 0.00 -0.03 0.17 0.09 0.00 0.00 0.05 0.00 0.00 3 6 -0.20 0.11 -0.02 -0.01 0.10 -0.05 -0.05 0.06 0.05 4 1 0.33 0.17 -0.23 0.30 0.26 -0.18 -0.11 0.00 0.22 5 1 -0.08 -0.04 -0.04 -0.36 0.00 0.05 0.32 0.20 -0.02 6 1 0.31 0.18 -0.23 -0.39 -0.07 0.02 -0.30 -0.16 0.26 7 1 0.00 -0.21 0.15 -0.12 0.00 0.00 0.45 0.00 0.00 8 1 0.08 -0.04 -0.04 -0.36 0.00 -0.05 0.32 -0.20 0.02 9 1 -0.31 0.18 -0.23 -0.39 0.07 -0.02 -0.30 0.16 -0.26 10 1 -0.33 0.17 -0.23 0.30 -0.26 0.18 -0.11 0.00 -0.22 11 8 0.00 -0.17 -0.04 0.01 0.00 0.00 0.02 0.00 0.00 12 1 0.00 0.04 -0.05 -0.03 0.00 0.00 0.02 0.00 0.00 10 11 12 A A A Frequencies -- 977.7979 1096.6461 1157.1358 Red. masses -- 2.1933 1.4468 2.0737 Frc consts -- 1.2355 1.0252 1.6359 IR Inten -- 17.6227 90.1407 17.4219 Raman Activ -- 8.9748 0.4833 4.5424 Depolar (P) -- 0.7472 0.7255 0.7500 Depolar (U) -- 0.8553 0.8409 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.07 0.04 -0.01 -0.02 -0.07 -0.10 0.03 0.08 2 6 0.00 0.18 -0.01 0.00 0.07 0.11 0.24 0.00 0.00 3 6 0.10 0.07 0.04 0.01 -0.02 -0.07 -0.10 -0.03 -0.08 4 1 -0.36 -0.31 0.11 -0.06 0.04 0.14 -0.24 -0.23 0.02 5 1 -0.05 -0.20 0.03 0.26 0.19 -0.04 -0.23 -0.29 0.07 6 1 0.35 0.10 -0.11 -0.14 -0.10 0.17 0.18 0.06 -0.06 7 1 0.00 0.03 -0.02 0.00 0.43 0.12 0.57 0.00 0.00 8 1 0.05 -0.20 0.03 -0.26 0.19 -0.04 -0.23 0.29 -0.07 9 1 -0.35 0.10 -0.11 0.14 -0.10 0.17 0.18 -0.06 0.06 10 1 0.36 -0.31 0.11 0.06 0.04 0.14 -0.24 0.23 -0.02 11 8 0.00 -0.17 -0.05 0.00 -0.10 -0.02 -0.03 0.00 0.00 12 1 0.00 -0.23 -0.05 0.00 0.63 -0.04 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 1200.5624 1329.3974 1379.2347 Red. masses -- 1.9948 1.5138 1.3431 Frc consts -- 1.6940 1.5763 1.5053 IR Inten -- 28.7321 5.3231 9.7876 Raman Activ -- 2.5422 0.6148 5.3935 Depolar (P) -- 0.7047 0.6463 0.7500 Depolar (U) -- 0.8268 0.7852 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 0.07 0.01 -0.03 -0.07 -0.01 0.02 -0.05 2 6 0.00 0.22 -0.07 0.00 0.11 0.14 0.15 0.00 0.00 3 6 -0.04 -0.09 0.07 -0.01 -0.03 -0.07 -0.01 -0.02 0.05 4 1 0.29 0.20 -0.14 -0.02 0.08 0.17 -0.17 -0.12 0.12 5 1 -0.37 0.03 0.06 0.10 0.13 -0.04 0.03 -0.08 -0.05 6 1 -0.31 -0.02 -0.05 -0.11 -0.10 0.15 -0.09 -0.07 0.17 7 1 0.00 0.35 -0.07 0.00 -0.47 0.12 -0.87 0.00 0.00 8 1 0.37 0.03 0.06 -0.10 0.13 -0.04 0.03 0.08 0.05 9 1 0.31 -0.02 -0.05 0.11 -0.10 0.15 -0.09 0.07 -0.17 10 1 -0.29 0.20 -0.14 0.02 0.08 0.17 -0.17 0.12 -0.12 11 8 0.00 -0.06 -0.03 0.00 0.03 -0.04 -0.01 0.00 0.00 12 1 0.00 -0.13 -0.03 0.00 -0.70 -0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1425.9315 1434.9082 1443.2785 Red. masses -- 1.3205 1.1726 1.2552 Frc consts -- 1.5819 1.4225 1.5406 IR Inten -- 11.6081 24.9611 32.9988 Raman Activ -- 3.3427 9.7575 7.2065 Depolar (P) -- 0.7500 0.6966 0.7496 Depolar (U) -- 0.8571 0.8211 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.04 -0.02 -0.05 -0.01 0.02 0.07 0.05 -0.02 2 6 -0.06 0.00 0.00 0.00 -0.06 0.05 0.00 -0.06 0.04 3 6 0.10 -0.04 0.02 0.05 -0.01 0.02 -0.07 0.05 -0.02 4 1 -0.19 -0.30 0.14 0.14 0.19 -0.09 -0.16 -0.23 0.10 5 1 -0.36 -0.14 -0.03 0.19 0.03 0.02 -0.25 -0.25 -0.04 6 1 -0.39 0.01 0.12 0.26 -0.01 -0.04 -0.26 -0.03 0.22 7 1 0.20 0.00 0.00 0.00 0.66 0.08 0.00 0.48 0.07 8 1 -0.36 0.14 0.03 -0.19 0.03 0.02 0.25 -0.25 -0.04 9 1 -0.39 -0.01 -0.12 -0.26 -0.01 -0.04 0.26 -0.03 0.22 10 1 -0.19 0.30 -0.14 -0.13 0.19 -0.09 0.16 -0.23 0.10 11 8 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 0.01 -0.03 12 1 0.01 0.00 0.00 0.00 -0.44 -0.03 0.00 -0.26 -0.02 19 20 21 A A A Frequencies -- 1513.7570 1515.2441 1528.0141 Red. masses -- 1.0474 1.0525 1.0589 Frc consts -- 1.4141 1.4238 1.4567 IR Inten -- 0.0283 0.6077 6.6280 Raman Activ -- 29.0468 4.7979 22.2261 Depolar (P) -- 0.7500 0.7500 0.7497 Depolar (U) -- 0.8571 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 -0.01 0.02 -0.03 0.02 -0.02 0.02 2 6 0.01 0.00 0.00 -0.04 0.00 0.00 0.00 -0.03 0.03 3 6 0.01 0.03 0.03 -0.01 -0.02 0.03 -0.02 -0.02 0.02 4 1 -0.05 0.19 0.46 0.13 0.26 0.03 -0.15 -0.25 0.06 5 1 -0.35 0.26 -0.01 -0.06 -0.40 -0.04 -0.01 0.41 0.03 6 1 0.25 -0.02 -0.05 0.17 -0.16 0.44 -0.16 0.16 -0.42 7 1 0.01 0.00 0.00 0.11 0.00 0.00 0.00 0.13 0.04 8 1 -0.35 -0.26 0.01 -0.06 0.40 0.04 0.01 0.41 0.03 9 1 0.25 0.02 0.05 0.17 0.16 -0.44 0.16 0.16 -0.42 10 1 -0.05 -0.19 -0.46 0.13 -0.26 -0.03 0.15 -0.25 0.06 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 12 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.12 0.00 22 23 24 A A A Frequencies -- 1537.0156 3033.5385 3038.1108 Red. masses -- 1.0516 1.0398 1.0430 Frc consts -- 1.4638 5.6377 5.6720 IR Inten -- 8.7981 14.4795 18.1824 Raman Activ -- 1.1467 0.0518 222.4507 Depolar (P) -- 0.7312 0.7420 0.0327 Depolar (U) -- 0.8447 0.8519 0.0633 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.03 -0.02 -0.02 0.03 0.02 0.02 -0.03 2 6 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.02 -0.03 -0.02 0.02 -0.03 -0.02 0.02 -0.03 4 1 -0.04 0.20 0.45 0.22 -0.14 0.10 -0.21 0.14 -0.09 5 1 -0.37 0.17 -0.02 0.01 0.02 -0.55 -0.01 -0.02 0.56 6 1 0.28 -0.03 0.01 0.01 0.32 0.13 -0.01 -0.29 -0.12 7 1 0.00 0.06 -0.03 0.00 0.00 0.00 0.00 0.01 -0.18 8 1 0.37 0.17 -0.02 0.01 -0.02 0.55 0.01 -0.02 0.56 9 1 -0.28 -0.03 0.01 0.01 -0.32 -0.13 0.01 -0.29 -0.12 10 1 0.04 0.20 0.45 0.22 0.14 -0.10 0.21 0.13 -0.09 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 3062.9966 3097.1642 3108.7642 Red. masses -- 1.0824 1.0980 1.0975 Frc consts -- 5.9830 6.2056 6.2493 IR Inten -- 19.3203 3.6676 83.5740 Raman Activ -- 88.8224 9.5755 86.6760 Depolar (P) -- 0.6738 0.7500 0.3487 Depolar (U) -- 0.8051 0.8571 0.5171 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.03 0.05 -0.01 -0.03 -0.05 2 6 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.03 3 6 -0.01 0.01 0.01 0.01 -0.03 -0.05 0.01 -0.03 -0.05 4 1 -0.13 0.09 -0.05 -0.15 0.11 -0.05 0.14 -0.10 0.05 5 1 0.00 0.00 -0.04 0.01 0.02 -0.42 -0.01 -0.02 0.41 6 1 0.00 -0.20 -0.07 -0.02 -0.50 -0.18 0.02 0.47 0.17 7 1 0.00 -0.04 0.92 0.00 0.00 0.00 0.00 -0.02 0.33 8 1 0.00 0.00 -0.04 0.01 -0.02 0.42 0.01 -0.02 0.41 9 1 0.00 -0.20 -0.07 -0.02 0.50 0.18 -0.02 0.47 0.17 10 1 0.13 0.09 -0.05 -0.15 -0.11 0.05 -0.14 -0.10 0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 28 29 30 A A A Frequencies -- 3129.9524 3131.7956 3719.1121 Red. masses -- 1.1019 1.1021 1.0657 Frc consts -- 6.3599 6.3685 8.6853 IR Inten -- 21.5795 32.9845 5.3106 Raman Activ -- 55.9925 91.3846 63.0756 Depolar (P) -- 0.7500 0.6235 0.2770 Depolar (U) -- 0.8571 0.7681 0.4339 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.02 -0.04 0.05 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.04 0.05 -0.02 0.04 0.05 -0.01 0.00 0.00 0.00 4 1 -0.50 0.31 -0.20 0.49 -0.30 0.19 0.00 0.00 0.00 5 1 0.01 0.00 -0.11 -0.01 0.00 0.11 0.00 0.00 0.00 6 1 0.02 0.29 0.12 -0.02 -0.31 -0.12 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 -0.01 0.07 0.00 0.00 -0.02 8 1 0.01 0.00 0.11 0.01 0.00 0.11 0.00 0.00 0.00 9 1 0.02 -0.29 -0.12 0.02 -0.31 -0.12 0.00 0.00 0.00 10 1 -0.50 -0.31 0.20 -0.49 -0.30 0.19 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -1.00 ------------------- - 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 60.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 213.10830 226.77507 381.34736 X 1.00000 0.00000 0.00000 Y 0.00000 0.99992 0.01285 Z 0.00000 -0.01285 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.40643 0.38194 0.22713 Rotational constants (GHZ): 8.46866 7.95829 4.73254 Zero-point vibrational energy 284917.3 (Joules/Mol) 68.09687 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 338.09 393.98 445.59 514.39 615.16 (Kelvin) 678.42 1181.04 1339.04 1363.13 1406.83 1577.83 1664.86 1727.34 1912.70 1984.41 2051.59 2064.51 2076.55 2177.96 2180.10 2198.47 2211.42 4364.58 4371.16 4406.96 4456.12 4472.81 4503.30 4505.95 5350.97 Zero-point correction= 0.108519 (Hartree/Particle) Thermal correction to Energy= 0.113927 Thermal correction to Enthalpy= 0.114872 Thermal correction to Gibbs Free Energy= 0.081160 Sum of electronic and zero-point Energies= -194.244932 Sum of electronic and thermal Energies= -194.239524 Sum of electronic and thermal Enthalpies= -194.238580 Sum of electronic and thermal Free Energies= -194.272292 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.491 18.855 70.952 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.198 Rotational 0.889 2.981 24.425 Vibrational 69.713 12.893 8.328 Vibration 1 0.655 1.787 1.841 Vibration 2 0.676 1.722 1.572 Vibration 3 0.699 1.655 1.364 Vibration 4 0.733 1.560 1.133 Vibration 5 0.789 1.410 0.867 Vibration 6 0.828 1.313 0.733 Q Log10(Q) Ln(Q) Total Bot 0.466750D-37 -37.330915 -85.957609 Total V=0 0.384040D+13 12.584376 28.976597 Vib (Bot) 0.525018D-49 -49.279826 -113.470993 Vib (Bot) 1 0.836329D+00 -0.077623 -0.178733 Vib (Bot) 2 0.704395D+00 -0.152184 -0.350416 Vib (Bot) 3 0.610664D+00 -0.214197 -0.493208 Vib (Bot) 4 0.513521D+00 -0.289442 -0.666464 Vib (Bot) 5 0.408294D+00 -0.389027 -0.895769 Vib (Bot) 6 0.357260D+00 -0.447016 -1.029292 Vib (V=0) 0.431982D+01 0.635466 1.463213 Vib (V=0) 1 0.147440D+01 0.168614 0.388248 Vib (V=0) 2 0.136381D+01 0.134755 0.310284 Vib (V=0) 3 0.128925D+01 0.110336 0.254058 Vib (V=0) 4 0.121673D+01 0.085195 0.196168 Vib (V=0) 5 0.114553D+01 0.059005 0.135864 Vib (V=0) 6 0.111452D+01 0.047088 0.108424 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182939D+08 7.262306 16.722078 Rotational 0.485965D+05 4.686605 10.791306 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001501 0.000025398 0.000008951 2 6 0.000040998 -0.000062886 -0.000065490 3 6 -0.000023710 0.000009550 0.000008974 4 1 -0.000019541 -0.000008525 0.000000589 5 1 -0.000001638 0.000002600 -0.000007449 6 1 0.000004115 -0.000015708 -0.000005758 7 1 -0.000004991 0.000006330 -0.000011791 8 1 -0.000001443 0.000002120 -0.000007354 9 1 0.000013123 -0.000009956 -0.000005504 10 1 0.000015244 0.000014448 0.000000301 11 8 -0.000023975 0.000040450 0.000063943 12 1 0.000000318 -0.000003822 0.000020587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065490 RMS 0.000023540 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000002( 1) 0.000025( 13) 0.000009( 25) 2 C 0.000041( 2) -0.000063( 14) -0.000065( 26) 3 C -0.000024( 3) 0.000010( 15) 0.000009( 27) 4 H -0.000020( 4) -0.000009( 16) 0.000001( 28) 5 H -0.000002( 5) 0.000003( 17) -0.000007( 29) 6 H 0.000004( 6) -0.000016( 18) -0.000006( 30) 7 H -0.000005( 7) 0.000006( 19) -0.000012( 31) 8 H -0.000001( 8) 0.000002( 20) -0.000007( 32) 9 H 0.000013( 9) -0.000010( 21) -0.000006( 33) 10 H 0.000015( 10) 0.000014( 22) 0.000000( 34) 11 O -0.000024( 11) 0.000040( 23) 0.000064( 35) 12 H 0.000000( 12) -0.000004( 24) 0.000021( 36) ------------------------------------------------------------------------ Internal Forces: Max 0.000065490 RMS 0.000023540 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 --- 0.00219 0.00351 0.00412 0.01023 0.01657 Eigenvalues --- 0.03206 0.04372 0.05023 0.06166 0.06371 Eigenvalues --- 0.07824 0.08814 0.10716 0.10859 0.11898 Eigenvalues --- 0.12469 0.17138 0.18955 0.20893 0.25667 Eigenvalues --- 0.40194 0.54634 0.62337 0.71795 0.72858 Eigenvalues --- 0.75152 0.78007 0.82843 0.86672 0.97372 Angle between quadratic step and forces= 78.27 degrees. Linear search not attempted -- first point. TrRot= 0.000046 -0.000027 0.000030 0.000001 -0.000024 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.62329 0.00000 0.00000 0.00005 0.00009 -2.62321 Y1 -0.40461 0.00003 0.00000 0.00015 0.00011 -0.40450 Z1 0.60910 0.00001 0.00000 -0.00017 -0.00020 0.60890 X2 0.26704 0.00004 0.00000 0.00014 0.00017 0.26721 Y2 -0.40031 -0.00006 0.00000 -0.00017 -0.00019 -0.40050 Z2 0.51456 -0.00007 0.00000 -0.00005 -0.00002 0.51454 X3 1.38083 -0.00002 0.00000 -0.00014 -0.00011 1.38071 Y3 2.26679 0.00001 0.00000 0.00005 0.00002 2.26681 Z3 0.60930 0.00001 0.00000 -0.00010 -0.00004 0.60926 X4 -3.34260 -0.00002 0.00000 -0.00047 -0.00043 -3.34303 Y4 -2.34125 -0.00001 0.00000 0.00033 0.00030 -2.34096 Z4 0.50731 0.00000 0.00000 -0.00102 -0.00107 0.50624 X5 -3.41073 0.00000 0.00000 0.00027 0.00034 -3.41039 Y5 0.66313 0.00000 0.00000 0.00100 0.00097 0.66410 Z5 -0.98852 -0.00001 0.00000 0.00026 0.00021 -0.98831 X6 -3.32457 0.00000 0.00000 0.00016 0.00015 -3.32443 Y6 0.46910 -0.00002 0.00000 -0.00064 -0.00068 0.46842 Z6 2.35202 -0.00001 0.00000 0.00022 0.00017 2.35219 X7 0.99094 0.00000 0.00000 -0.00005 -0.00005 0.99089 Y7 -1.48548 0.00001 0.00000 0.00007 0.00005 -1.48543 Z7 2.12500 -0.00001 0.00000 0.00015 0.00020 2.12521 X8 0.69744 0.00000 0.00000 -0.00102 -0.00096 0.69648 Y8 3.40392 0.00000 0.00000 0.00021 0.00018 3.40410 Z8 -0.98834 -0.00001 0.00000 0.00036 0.00041 -0.98793 X9 0.84318 0.00001 0.00000 0.00056 0.00055 0.84372 Y9 3.24974 -0.00001 0.00000 -0.00041 -0.00044 3.24930 Z9 2.35220 -0.00001 0.00000 0.00033 0.00038 2.35258 X10 3.44522 0.00002 0.00000 -0.00011 -0.00008 3.44513 Y10 2.18736 0.00001 0.00000 0.00059 0.00057 2.18793 Z10 0.50773 0.00000 0.00000 -0.00097 -0.00086 0.50686 X11 1.17212 -0.00002 0.00000 0.00022 0.00031 1.17243 Y11 -1.75679 0.00004 0.00000 -0.00020 -0.00022 -1.75701 Z11 -1.64184 0.00006 0.00000 0.00041 0.00047 -1.64138 X12 0.57675 0.00000 0.00000 -0.00009 0.00003 0.57679 Y12 -0.86337 0.00000 0.00000 -0.00065 -0.00068 -0.86405 Z12 -3.13043 0.00002 0.00000 0.00030 0.00035 -3.13008 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001068 0.001800 YES RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-3.825188D-08 Optimization completed. -- Stationary point found. 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GORDON ROHMAN Job cpu time: 0 days 0 hours 14 minutes 1.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 10 02:11:43 2010.