Entering Gaussian System, Link 0=g03 Input=a0001.gjf Output=a0001.log Initial command: l1.exe .\gxx.inp a0001.log /scrdir=.\ Entering Link 1 = l1.exe PID= 3608. 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 12-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; ------------------------------ Methyl vinyl ether(CH3OCH=CH2) ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.67879 1.29281 0.92535 H 0.7337 1.3976 2.01075 H 1.69688 1.30668 0.51204 H 0.11225 2.13875 0.51188 C -0.13479 -0.25662 -0.64599 H 0.25156 0.47955 -1.35256 C -0.72568 -1.38227 -1.04694 H -1.10612 -2.10716 -0.33482 H -0.83423 -1.5889 -2.10489 O 0.02951 0.05624 0.67038 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 0.678788 1.292811 0.925352 2 1 0 0.733702 1.397604 2.010755 3 1 0 1.696880 1.306680 0.512043 4 1 0 0.112253 2.138750 0.511885 5 6 0 -0.134792 -0.256621 -0.645995 6 1 0 0.251563 0.479546 -1.352557 7 6 0 -0.725677 -1.382269 -1.046939 8 1 0 -1.106116 -2.107161 -0.334818 9 1 0 -0.834235 -1.588895 -2.104891 10 8 0 0.029505 0.056244 0.670385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091831 0.000000 3 H 1.098876 1.783848 0.000000 4 H 1.098877 1.783846 1.789800 0.000000 5 C 2.351975 3.247932 2.672075 2.671988 0.000000 6 H 2.456174 3.519539 2.499966 2.499701 1.091074 7 C 3.608118 4.382577 3.940769 3.940766 1.333036 8 H 4.041500 4.601089 4.497586 4.497676 2.113008 9 H 4.447004 5.321291 4.651800 4.651741 2.095841 10 O 1.419745 2.022803 2.090168 2.090168 1.362987 6 7 8 9 10 6 H 0.000000 7 C 2.124796 0.000000 8 H 3.093565 1.085043 0.000000 9 H 2.454264 1.083393 1.864317 0.000000 10 O 2.078651 2.364069 2.642043 3.339863 0.000000 Stoichiometry C3H6O Framework group C1[X(C3H6O)] Deg. of freedom 24 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 -1.725211 0.109718 0.000038 2 1 0 -2.458943 -0.698819 -0.000113 3 1 0 -1.875056 0.729425 0.895046 4 1 0 -1.875040 0.729740 -0.894754 5 6 0 0.614229 0.352215 -0.000028 6 1 0 0.356971 1.412527 -0.000082 7 6 0 1.878392 -0.070725 0.000033 8 1 0 2.122081 -1.128050 0.000084 9 1 0 2.689101 0.647947 0.000020 10 8 0 -0.445447 -0.505002 -0.000058 --------------------------------------------------------------------- Rotational constants (GHZ): 40.0919417 4.4921583 4.1465450 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -3.260176070145 0.207336889020 0.000072647391 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 -3.260176070145 0.207336889020 0.000072647391 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 -3.260176070145 0.207336889020 0.000072647391 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -3.260176070145 0.207336889020 0.000072647391 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -4.646729480646 -1.320577090088 -0.000213810400 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -4.646729480646 -1.320577090088 -0.000213810400 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -3.543342820753 1.378412817177 1.691391645718 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -3.543342820753 1.378412817177 1.691391645718 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 9 S 3 bf 20 - 20 -3.543311473736 1.379009088182 -1.690840177579 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 10 S 1 bf 21 - 21 -3.543311473736 1.379009088182 -1.690840177579 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 11 S 6 bf 22 - 22 1.160725064342 0.665589458555 -0.000052327976 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 12 SP 3 bf 23 - 26 1.160725064342 0.665589458555 -0.000052327976 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 13 SP 1 bf 27 - 30 1.160725064342 0.665589458555 -0.000052327976 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 14 D 1 bf 31 - 36 1.160725064342 0.665589458555 -0.000052327976 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 0.674577525957 2.669288268552 -0.000154575007 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 16 S 1 bf 38 - 38 0.674577525957 2.669288268552 -0.000154575007 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 17 S 6 bf 39 - 39 3.549646049261 -0.133651783776 0.000062588182 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 18 SP 3 bf 40 - 43 3.549646049261 -0.133651783776 0.000062588182 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 19 SP 1 bf 44 - 47 3.549646049261 -0.133651783776 0.000062588182 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 20 D 1 bf 48 - 53 3.549646049261 -0.133651783776 0.000062588182 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 4.010152268155 -2.131705246698 0.000158414527 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 4.010152268155 -2.131705246698 0.000158414527 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 5.081664755237 1.224442386751 0.000038630683 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 5.081664755237 1.224442386751 0.000038630683 0.1612777588D+00 0.1000000000D+01 Atom O10 Shell 25 S 6 bf 58 - 58 -0.841772629371 -0.954314700834 -0.000109696690 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 O10 Shell 26 SP 3 bf 59 - 62 -0.841772629371 -0.954314700834 -0.000109696690 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 O10 Shell 27 SP 1 bf 63 - 66 -0.841772629371 -0.954314700834 -0.000109696690 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O10 Shell 28 D 1 bf 67 - 72 -0.841772629371 -0.954314700834 -0.000109696690 0.8000000000D+00 0.1000000000D+01 There are 72 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.2501511896 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 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) 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) 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= 4192491. 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) = -193.110412606 A.U. after 13 cycles Convg = 0.8717D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3886112. There are 33 degrees of freedom in the 1st order CPHF. 30 vectors were produced by pass 0. AX will form 30 AO Fock derivatives at one time. 30 vectors were produced by pass 1. 30 vectors were produced by pass 2. 30 vectors were produced by pass 3. 30 vectors were produced by pass 4. 11 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.73D-15 Conv= 1.00D-12. Inverted reduced A of dimension 164 with in-core refinement. Isotropic polarizability for W= 0.000000 36.15 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17078 -10.23932 -10.23451 -10.16263 -1.05597 Alpha occ. eigenvalues -- -0.76132 -0.68394 -0.57561 -0.50855 -0.46557 Alpha occ. eigenvalues -- -0.46210 -0.39962 -0.38694 -0.34114 -0.33019 Alpha occ. eigenvalues -- -0.21755 Alpha virt. eigenvalues -- 0.03880 0.09673 0.12252 0.14940 0.15516 Alpha virt. eigenvalues -- 0.16337 0.17287 0.19892 0.30940 0.35154 Alpha virt. eigenvalues -- 0.49789 0.52615 0.53161 0.57758 0.60345 Alpha virt. eigenvalues -- 0.61374 0.65786 0.68930 0.73903 0.83471 Alpha virt. eigenvalues -- 0.84601 0.86682 0.87105 0.93769 0.93952 Alpha virt. eigenvalues -- 0.98775 1.02823 1.11079 1.18451 1.24541 Alpha virt. eigenvalues -- 1.26303 1.40179 1.42731 1.55492 1.56908 Alpha virt. eigenvalues -- 1.73471 1.79201 1.92462 1.95998 1.97854 Alpha virt. eigenvalues -- 2.06742 2.11393 2.18045 2.18134 2.27219 Alpha virt. eigenvalues -- 2.37300 2.42590 2.53488 2.60660 2.73418 Alpha virt. eigenvalues -- 2.90945 3.04998 3.92914 4.11596 4.21354 Alpha virt. eigenvalues -- 4.34858 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.17078 -10.23932 -10.23451 -10.16263 -1.05597 1 1 C 1S 0.00001 0.99293 0.00028 -0.00001 -0.06550 2 2S 0.00023 0.04929 -0.00015 -0.00004 0.12208 3 2PX 0.00033 0.00084 0.00008 0.00002 0.08674 4 2PY -0.00024 -0.00021 0.00004 -0.00002 -0.03468 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 6 3S -0.00173 -0.01404 0.00030 0.00033 0.04523 7 3PX -0.00066 -0.00040 0.00041 0.00020 0.00032 8 3PY 0.00064 -0.00066 0.00019 0.00012 0.00502 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00028 -0.00890 0.00023 0.00001 0.01505 11 4YY 0.00010 -0.00902 -0.00007 -0.00002 -0.00304 12 4ZZ 0.00002 -0.00912 0.00004 0.00000 -0.00719 13 4XY -0.00019 -0.00009 0.00003 0.00002 -0.00973 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00012 -0.00020 0.00005 0.00000 0.02124 17 2S 0.00016 0.00218 0.00001 0.00008 0.00519 18 3 H 1S 0.00005 -0.00005 -0.00006 -0.00002 0.02139 19 2S 0.00001 0.00269 0.00002 -0.00005 0.00086 20 4 H 1S 0.00005 -0.00005 -0.00006 -0.00002 0.02139 21 2S 0.00001 0.00269 0.00002 -0.00005 0.00086 22 5 C 1S 0.00001 -0.00029 0.99276 -0.00631 -0.07488 23 2S 0.00036 -0.00019 0.04859 -0.00086 0.14175 24 2PX -0.00024 0.00011 -0.00099 -0.00044 -0.09013 25 2PY -0.00036 -0.00010 -0.00056 0.00019 -0.06506 26 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 3S -0.00206 -0.00063 -0.01053 0.00522 0.03292 28 3PX 0.00066 -0.00292 -0.00165 0.00220 0.00527 29 3PY 0.00166 0.00074 -0.00082 -0.00092 0.02685 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 4XX 0.00004 0.00016 -0.00873 -0.00028 0.00968 32 4YY 0.00009 0.00009 -0.00915 -0.00021 0.00095 33 4ZZ 0.00002 -0.00004 -0.00971 -0.00010 -0.01225 34 4XY 0.00009 0.00009 0.00024 0.00000 0.01562 35 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 6 H 1S -0.00005 -0.00019 -0.00030 -0.00004 0.02296 38 2S -0.00040 -0.00042 0.00219 0.00004 -0.00867 39 7 C 1S 0.00000 -0.00001 0.00581 0.99267 -0.01352 40 2S 0.00008 -0.00009 -0.00025 0.04946 0.02473 41 2PX -0.00009 -0.00009 0.00039 -0.00013 -0.02234 42 2PY 0.00004 -0.00004 -0.00016 0.00009 0.00132 43 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 3S 0.00070 0.00255 0.00400 -0.01368 0.02219 45 3PX -0.00016 -0.00087 -0.00166 0.00130 -0.01290 46 3PY -0.00053 0.00076 0.00116 -0.00039 -0.01562 47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XX -0.00007 0.00001 -0.00026 -0.00926 0.00460 49 4YY -0.00004 -0.00001 -0.00025 -0.00946 -0.00155 50 4ZZ 0.00002 -0.00002 -0.00019 -0.00982 -0.00167 51 4XY -0.00002 0.00001 0.00000 -0.00010 0.00009 52 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 8 H 1S 0.00000 0.00001 -0.00003 -0.00031 0.00350 55 2S -0.00042 0.00018 0.00038 0.00218 -0.00597 56 9 H 1S 0.00005 -0.00011 -0.00012 -0.00033 0.00357 57 2S 0.00000 -0.00016 -0.00008 0.00216 0.00599 58 10 O 1S 0.99271 -0.00007 -0.00003 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0.00000 0.00000 0.00000 -0.00002 60 2PX 0.00001 0.00000 0.00000 0.00000 -0.00031 61 2PY 0.00000 0.00000 0.00000 0.00000 0.00028 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00006 0.00000 0.00000 -0.00028 -0.00107 64 3PX 0.00008 0.00000 0.00000 -0.00044 -0.00230 65 3PY -0.00007 0.00000 0.00000 0.00009 0.00175 66 3PZ 0.00000 0.00001 0.00001 0.00000 0.00000 67 4XX 0.00000 0.00000 0.00000 0.00000 -0.00004 68 4YY 0.00000 0.00000 0.00000 0.00000 -0.00001 69 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00003 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00001 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 9 H 1S 0.21244 57 2S 0.10502 0.13010 58 10 O 1S 0.00000 0.00000 2.07435 59 2S 0.00000 0.00007 -0.04117 0.50229 60 2PX 0.00000 0.00015 0.00000 0.00000 0.53102 61 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 62 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 63 3S 0.00002 0.00105 -0.03954 0.43791 0.00000 64 3PX 0.00003 0.00111 0.00000 0.00000 0.12636 65 3PY 0.00001 0.00013 0.00000 0.00000 0.00000 66 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 4XX 0.00000 -0.00003 -0.00064 0.00301 0.00000 68 4YY 0.00000 0.00000 -0.00039 -0.00547 0.00000 69 4ZZ 0.00000 0.00000 -0.00040 -0.00523 0.00000 70 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 2PY 0.69486 62 2PZ 0.00000 0.81406 63 3S 0.00000 0.00000 0.72273 64 3PX 0.00000 0.00000 0.00000 0.12058 65 3PY 0.22326 0.00000 0.00000 0.00000 0.28905 66 3PZ 0.00000 0.29014 0.00000 0.00000 0.00000 67 4XX 0.00000 0.00000 0.00352 0.00000 0.00000 68 4YY 0.00000 0.00000 -0.01649 0.00000 0.00000 69 4ZZ 0.00000 0.00000 -0.00634 0.00000 0.00000 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 3PZ 0.41606 67 4XX 0.00000 0.00102 68 4YY 0.00000 -0.00008 0.00311 69 4ZZ 0.00000 -0.00003 0.00000 0.00040 70 4XY 0.00000 0.00000 0.00000 0.00000 0.00147 71 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 71 4XZ 0.00040 72 4YZ 0.00000 0.00151 Gross orbital populations: 1 1 1 C 1S 1.99180 2 2S 0.68922 3 2PX 0.59774 4 2PY 0.72432 5 2PZ 0.74782 6 3S 0.57747 7 3PX 0.18277 8 3PY 0.31524 9 3PZ 0.33217 10 4XX 0.00655 11 4YY 0.00147 12 4ZZ 0.00485 13 4XY 0.01774 14 4XZ 0.00883 15 4YZ 0.01350 16 2 H 1S 0.53127 17 2S 0.29962 18 3 H 1S 0.53208 19 2S 0.32056 20 4 H 1S 0.53208 21 2S 0.32056 22 5 C 1S 1.99171 23 2S 0.71839 24 2PX 0.72233 25 2PY 0.69419 26 2PZ 0.59010 27 3S 0.40780 28 3PX 0.09967 29 3PY 0.15856 30 3PZ 0.40844 31 4XX 0.00589 32 4YY 0.01324 33 4ZZ -0.02679 34 4XY 0.02284 35 4XZ 0.01544 36 4YZ 0.00334 37 6 H 1S 0.53549 38 2S 0.34232 39 7 C 1S 1.99162 40 2S 0.69144 41 2PX 0.74726 42 2PY 0.73331 43 2PZ 0.61146 44 3S 0.58577 45 3PX 0.25469 46 3PY 0.26485 47 3PZ 0.50166 48 4XX 0.00692 49 4YY 0.01442 50 4ZZ -0.02600 51 4XY 0.01014 52 4XZ 0.00425 53 4YZ 0.00059 54 8 H 1S 0.52473 55 2S 0.33046 56 9 H 1S 0.52686 57 2S 0.33415 58 10 O 1S 1.99229 59 2S 0.89689 60 2PX 0.81229 61 2PY 0.99840 62 2PZ 1.11846 63 3S 0.98030 64 3PX 0.37351 65 3PY 0.56676 66 3PZ 0.68480 67 4XX 0.01499 68 4YY -0.00533 69 4ZZ -0.01307 70 4XY 0.01207 71 4XZ 0.00460 72 4YZ 0.00382 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888377 0.386758 0.363066 0.363065 -0.036067 -0.006124 2 H 0.386758 0.537292 -0.032433 -0.032430 0.004782 -0.000132 3 H 0.363066 -0.032433 0.606155 -0.047908 -0.005483 0.005116 4 H 0.363065 -0.032430 -0.047908 0.606154 -0.005488 0.005123 5 C -0.036067 0.004782 -0.005483 -0.005488 4.585894 0.354464 6 H -0.006124 -0.000132 0.005116 0.005123 0.354464 0.630614 7 C 0.004405 -0.000202 0.000253 0.000253 0.680665 -0.063045 8 H 0.000015 0.000001 0.000021 0.000021 -0.024371 0.005866 9 H -0.000200 0.000004 0.000003 0.000003 -0.019225 -0.004157 10 O 0.248200 -0.032749 -0.036150 -0.036148 0.289974 -0.049908 7 8 9 10 1 C 0.004405 0.000015 -0.000200 0.248200 2 H -0.000202 0.000001 0.000004 -0.032749 3 H 0.000253 0.000021 0.000003 -0.036150 4 H 0.000253 0.000021 0.000003 -0.036148 5 C 0.680665 -0.024371 -0.019225 0.289974 6 H -0.063045 0.005866 -0.004157 -0.049908 7 C 5.097657 0.359096 0.365745 -0.052443 8 H 0.359096 0.553150 -0.036286 -0.002318 9 H 0.365745 -0.036286 0.552579 0.002552 10 O -0.052443 -0.002318 0.002552 8.109756 Mulliken atomic charges: 1 1 C -0.211496 2 H 0.169109 3 H 0.147359 4 H 0.147356 5 C 0.174855 6 H 0.122183 7 C -0.392386 8 H 0.144805 9 H 0.138981 10 O -0.440767 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.252328 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.297037 6 H 0.000000 7 C -0.108599 8 H 0.000000 9 H 0.000000 10 O -0.440767 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.610358 2 H -0.014039 3 H -0.064751 4 H -0.064745 5 C 0.573958 6 H -0.001292 7 C -0.289648 8 H 0.051770 9 H 0.035295 10 O -0.836906 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.466824 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.572666 6 H 0.000000 7 C -0.202584 8 H 0.000000 9 H 0.000000 10 O -0.836906 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 330.5687 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2315 Y= 1.2435 Z= 0.0001 Tot= 1.7501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4469 YY= -24.2237 ZZ= -26.4757 XY= -0.2817 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6019 YY= -0.1750 ZZ= -2.4269 XY= -0.2817 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.0337 YYY= -1.3626 ZZZ= 0.0000 XYY= 0.2709 XXY= -1.3641 XXZ= 0.0000 XZZ= -4.0109 YZZ= -0.2815 YYZ= -0.0003 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.2524 YYYY= -56.8144 ZZZZ= -32.5248 XXXY= 6.7734 XXXZ= 0.0009 YYYX= 0.5854 YYYZ= -0.0004 ZZZX= -0.0006 ZZZY= 0.0002 XXYY= -62.6841 XXZZ= -68.2832 YYZZ= -15.3913 XXYZ= 0.0000 YYXZ= 0.0005 ZZXY= -0.7602 N-N= 1.192501511896D+02 E-N=-6.883036091365D+02 KE= 1.913174950213D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.17078 29.02629 2 (A)--O -10.23932 15.88433 3 (A)--O -10.23451 15.88221 4 (A)--O -10.16263 15.87822 5 (A)--O -1.05597 2.52271 6 (A)--O -0.76132 1.65532 7 (A)--O -0.68394 1.60929 8 (A)--O -0.57561 1.50790 9 (A)--O -0.50855 1.44837 10 (A)--O -0.46557 1.30557 11 (A)--O -0.46210 1.22903 12 (A)--O -0.39962 1.40369 13 (A)--O -0.38694 1.17143 14 (A)--O -0.34114 1.54771 15 (A)--O -0.33019 1.98643 16 (A)--O -0.21755 1.60025 17 (A)--V 0.03880 1.41200 18 (A)--V 0.09673 1.10687 19 (A)--V 0.12252 1.38431 20 (A)--V 0.14940 1.40513 21 (A)--V 0.15516 1.02239 22 (A)--V 0.16337 1.17093 23 (A)--V 0.17287 1.11686 24 (A)--V 0.19892 1.37984 25 (A)--V 0.30940 1.85296 26 (A)--V 0.35154 1.31377 27 (A)--V 0.49789 2.13564 28 (A)--V 0.52615 2.15172 29 (A)--V 0.53161 1.80353 30 (A)--V 0.57758 1.90810 31 (A)--V 0.60345 1.66110 32 (A)--V 0.61374 2.23743 33 (A)--V 0.65786 2.18356 34 (A)--V 0.68930 2.47159 35 (A)--V 0.73903 2.20479 36 (A)--V 0.83471 2.61591 37 (A)--V 0.84601 2.51810 38 (A)--V 0.86682 2.75704 39 (A)--V 0.87105 2.69916 40 (A)--V 0.93769 2.62234 41 (A)--V 0.93952 2.60553 42 (A)--V 0.98775 2.73438 43 (A)--V 1.02823 3.47880 44 (A)--V 1.11079 2.37894 45 (A)--V 1.18451 2.28623 46 (A)--V 1.24541 2.53218 47 (A)--V 1.26303 2.75103 48 (A)--V 1.40179 2.55663 49 (A)--V 1.42731 2.60112 50 (A)--V 1.55492 2.87238 51 (A)--V 1.56908 2.69165 52 (A)--V 1.73471 2.86976 53 (A)--V 1.79201 2.98215 54 (A)--V 1.92462 3.31526 55 (A)--V 1.95998 3.63011 56 (A)--V 1.97854 3.29937 57 (A)--V 2.06742 3.79904 58 (A)--V 2.11393 3.43744 59 (A)--V 2.18045 3.63312 60 (A)--V 2.18134 3.39534 61 (A)--V 2.27219 3.66759 62 (A)--V 2.37300 3.93478 63 (A)--V 2.42590 3.70272 64 (A)--V 2.53488 3.78554 65 (A)--V 2.60660 4.27126 66 (A)--V 2.73418 4.65299 67 (A)--V 2.90945 4.76395 68 (A)--V 3.04998 4.79964 69 (A)--V 3.92914 10.79055 70 (A)--V 4.11596 10.12986 71 (A)--V 4.21354 10.11047 72 (A)--V 4.34858 10.01328 Total kinetic energy from orbitals= 1.913174950213D+02 Exact polarizability: 54.969 -2.724 32.272 0.001 -0.001 21.217 Approx polarizability: 73.055 -4.881 44.248 0.001 -0.001 27.988 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040217 0.000076739 0.000013708 2 1 -0.000008577 -0.000016740 -0.000002174 3 1 -0.000013337 -0.000016459 -0.000001451 4 1 -0.000005938 -0.000020578 -0.000001465 5 6 0.000008443 0.000017477 -0.000014723 6 1 -0.000009661 -0.000018691 -0.000000204 7 6 0.000039111 0.000074317 0.000110600 8 1 -0.000012192 -0.000023270 -0.000059133 9 1 -0.000011245 -0.000021902 -0.000013340 10 8 -0.000026821 -0.000050892 -0.000031818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110600 RMS 0.000035860 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000040( 1) 0.000077( 11) 0.000014( 21) 2 H -0.000009( 2) -0.000017( 12) -0.000002( 22) 3 H -0.000013( 3) -0.000016( 13) -0.000001( 23) 4 H -0.000006( 4) -0.000021( 14) -0.000001( 24) 5 C 0.000008( 5) 0.000017( 15) -0.000015( 25) 6 H -0.000010( 6) -0.000019( 16) 0.000000( 26) 7 C 0.000039( 7) 0.000074( 17) 0.000111( 27) 8 H -0.000012( 8) -0.000023( 18) -0.000059( 28) 9 H -0.000011( 9) -0.000022( 19) -0.000013( 29) 10 O -0.000027( 10) -0.000051( 20) -0.000032( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000110600 RMS 0.000035860 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.2501511896 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 119.2501511896 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= 4192441. SCF Done: E(RB+HF-LYP) = -193.111426368 A.U. after 10 cycles Convg = 0.2931D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 36.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17078 -10.23738 -10.23510 -10.16612 -1.05576 Alpha occ. eigenvalues -- -0.76262 -0.68268 -0.57708 -0.50859 -0.46605 Alpha occ. eigenvalues -- -0.45934 -0.40062 -0.38887 -0.34064 -0.32988 Alpha occ. eigenvalues -- -0.21971 Alpha virt. eigenvalues -- 0.03607 0.09829 0.12464 0.14705 0.15659 Alpha virt. eigenvalues -- 0.16462 0.17741 0.19600 0.30788 0.34649 Alpha virt. eigenvalues -- 0.49847 0.52805 0.53203 0.57691 0.60204 Alpha virt. eigenvalues -- 0.61216 0.65572 0.68514 0.74189 0.83609 Alpha virt. eigenvalues -- 0.85052 0.86297 0.87110 0.93524 0.94256 Alpha virt. eigenvalues -- 0.98833 1.02857 1.10793 1.18170 1.24670 Alpha virt. eigenvalues -- 1.26317 1.39967 1.42807 1.55604 1.56824 Alpha virt. eigenvalues -- 1.73178 1.79245 1.92256 1.95769 1.97879 Alpha virt. eigenvalues -- 2.06899 2.11679 2.18052 2.18163 2.26982 Alpha virt. eigenvalues -- 2.37324 2.42660 2.53346 2.60525 2.73355 Alpha virt. eigenvalues -- 2.90823 3.04896 3.92961 4.11295 4.21533 Alpha virt. eigenvalues -- 4.34741 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.892840 0.387537 0.364116 0.364114 -0.035607 -0.005716 2 H 0.387537 0.527098 -0.031539 -0.031536 0.004685 -0.000140 3 H 0.364116 -0.031539 0.600083 -0.046986 -0.005707 0.005074 4 H 0.364114 -0.031536 -0.046986 0.600084 -0.005712 0.005080 5 C -0.035607 0.004685 -0.005707 -0.005712 4.576871 0.354909 6 H -0.005716 -0.000140 0.005074 0.005080 0.354909 0.629038 7 C 0.004408 -0.000207 0.000255 0.000255 0.679061 -0.064514 8 H 0.000018 0.000001 0.000021 0.000021 -0.022875 0.005912 9 H -0.000199 0.000004 0.000004 0.000004 -0.018993 -0.004159 10 O 0.244504 -0.032256 -0.035822 -0.035820 0.293610 -0.049310 7 8 9 10 1 C 0.004408 0.000018 -0.000199 0.244504 2 H -0.000207 0.000001 0.000004 -0.032256 3 H 0.000255 0.000021 0.000004 -0.035822 4 H 0.000255 0.000021 0.000004 -0.035820 5 C 0.679061 -0.022875 -0.018993 0.293610 6 H -0.064514 0.005912 -0.004159 -0.049310 7 C 5.107387 0.357673 0.364041 -0.052879 8 H 0.357673 0.558482 -0.037709 -0.002286 9 H 0.364041 -0.037709 0.564163 0.002591 10 O -0.052879 -0.002286 0.002591 8.108104 Mulliken atomic charges: 1 1 C -0.216015 2 H 0.176353 3 H 0.150501 4 H 0.150497 5 C 0.179759 6 H 0.123825 7 C -0.395479 8 H 0.140744 9 H 0.130254 10 O -0.440438 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.261336 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.303583 6 H 0.000000 7 C -0.124482 8 H 0.000000 9 H 0.000000 10 O -0.440438 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.605826 2 H -0.006756 3 H -0.060583 4 H -0.060577 5 C 0.584428 6 H -0.000074 7 C -0.300371 8 H 0.047884 9 H 0.028039 10 O -0.837817 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.477911 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.584354 6 H 0.000000 7 C -0.224448 8 H 0.000000 9 H 0.000000 10 O -0.837817 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 330.6711 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4956 Y= 1.2564 Z= 0.0001 Tot= 1.9533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.6106 YY= -24.2107 ZZ= -26.4628 XY= -0.2728 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4841 YY= -0.1160 ZZ= -2.3681 XY= -0.2728 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.0544 YYY= -1.3231 ZZZ= 0.0000 XYY= 0.0102 XXY= -1.4260 XXZ= 0.0000 XZZ= -4.1962 YZZ= -0.2443 YYZ= -0.0003 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -331.7650 YYYY= -56.7915 ZZZZ= -32.4704 XXXY= 6.7077 XXXZ= 0.0009 YYYX= 0.6234 YYYZ= -0.0004 ZZZX= -0.0007 ZZZY= 0.0002 XXYY= -62.7884 XXZZ= -68.3521 YYZZ= -15.3584 XXYZ= 0.0000 YYXZ= 0.0006 ZZXY= -0.7910 N-N= 1.192501511896D+02 E-N=-6.882938180777D+02 KE= 1.913164434493D+02 Exact polarizability: 54.981 -2.639 32.266 0.001 -0.001 21.156 Approx polarizability: 73.076 -4.652 44.250 0.001 -0.001 27.909 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002083065 0.000718728 0.000000020 2 1 0.000148786 0.000184172 0.000000216 3 1 0.000109157 -0.000255045 -0.000121568 4 1 0.000109303 -0.000255158 0.000121621 5 6 -0.002488616 -0.001356260 -0.000000801 6 1 0.000026734 0.000003953 0.000000172 7 6 0.000810559 -0.000228523 0.000000107 8 1 -0.000039808 -0.000015178 0.000000030 9 1 0.000071253 0.000137349 0.000000215 10 8 0.003335697 0.001065962 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.003335697 RMS 0.000933218 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.2501511896 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 119.2501511896 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= 4192441. SCF Done: E(RB+HF-LYP) = -193.109595134 A.U. after 10 cycles Convg = 0.2863D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 36.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17085 -10.24356 -10.23165 -10.15918 -1.05623 Alpha occ. eigenvalues -- -0.76025 -0.68510 -0.57423 -0.50852 -0.46540 Alpha occ. eigenvalues -- -0.46496 -0.39898 -0.38442 -0.34164 -0.33037 Alpha occ. eigenvalues -- -0.21538 Alpha virt. eigenvalues -- 0.04150 0.09432 0.12011 0.14831 0.15425 Alpha virt. eigenvalues -- 0.16543 0.16837 0.20236 0.31102 0.35653 Alpha virt. eigenvalues -- 0.49692 0.52450 0.53067 0.57854 0.60486 Alpha virt. eigenvalues -- 0.61535 0.66019 0.69348 0.73622 0.83278 Alpha virt. eigenvalues -- 0.84149 0.86782 0.87434 0.93305 0.94334 Alpha virt. eigenvalues -- 0.98745 1.02786 1.11360 1.18730 1.24416 Alpha virt. eigenvalues -- 1.26292 1.40384 1.42650 1.55379 1.56995 Alpha virt. eigenvalues -- 1.73763 1.79154 1.92661 1.96218 1.97827 Alpha virt. eigenvalues -- 2.06591 2.11105 2.17919 2.18211 2.27458 Alpha virt. eigenvalues -- 2.37281 2.42518 2.53632 2.60790 2.73482 Alpha virt. eigenvalues -- 2.91066 3.05100 3.92862 4.11889 4.21167 Alpha virt. eigenvalues -- 4.34987 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.884348 0.385844 0.361939 0.361938 -0.036564 -0.006525 2 H 0.385844 0.547704 -0.033342 -0.033339 0.004880 -0.000123 3 H 0.361939 -0.033342 0.612350 -0.048869 -0.005244 0.005160 4 H 0.361938 -0.033339 -0.048869 0.612349 -0.005250 0.005167 5 C -0.036564 0.004880 -0.005244 -0.005250 4.595368 0.354008 6 H -0.006525 -0.000123 0.005160 0.005167 0.354008 0.632184 7 C 0.004402 -0.000196 0.000251 0.000251 0.681899 -0.061572 8 H 0.000012 0.000002 0.000021 0.000021 -0.025844 0.005821 9 H -0.000201 0.000004 0.000003 0.000003 -0.019441 -0.004155 10 O 0.251809 -0.033245 -0.036484 -0.036481 0.286303 -0.050514 7 8 9 10 1 C 0.004402 0.000012 -0.000201 0.251809 2 H -0.000196 0.000002 0.000004 -0.033245 3 H 0.000251 0.000021 0.000003 -0.036484 4 H 0.000251 0.000021 0.000003 -0.036481 5 C 0.681899 -0.025844 -0.019441 0.286303 6 H -0.061572 0.005821 -0.004155 -0.050514 7 C 5.088424 0.360474 0.367282 -0.052003 8 H 0.360474 0.547884 -0.034897 -0.002348 9 H 0.367282 -0.034897 0.541258 0.002514 10 O -0.052003 -0.002348 0.002514 8.111389 Mulliken atomic charges: 1 1 C -0.207002 2 H 0.161812 3 H 0.144213 4 H 0.144210 5 C 0.169884 6 H 0.120549 7 C -0.389213 8 H 0.148855 9 H 0.147630 10 O -0.440939 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.243234 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.290433 6 H 0.000000 7 C -0.092728 8 H 0.000000 9 H 0.000000 10 O -0.440939 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.614790 2 H -0.021315 3 H -0.068901 4 H -0.068894 5 C 0.563249 6 H -0.002463 7 C -0.278966 8 H 0.055686 9 H 0.042539 10 O -0.835724 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.455679 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.560786 6 H 0.000000 7 C -0.180741 8 H 0.000000 9 H 0.000000 10 O -0.835724 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 330.4698 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9675 Y= 1.2302 Z= 0.0001 Tot= 1.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.2866 YY= -24.2373 ZZ= -26.4893 XY= -0.2910 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7178 YY= -0.2329 ZZ= -2.4849 XY= -0.2910 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.0152 YYY= -1.4027 ZZZ= 0.0000 XYY= 0.5318 XXY= -1.3024 XXZ= 0.0000 XZZ= -3.8254 YZZ= -0.3193 YYZ= -0.0003 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -328.7876 YYYY= -56.8399 ZZZZ= -32.5815 XXXY= 6.8329 XXXZ= 0.0010 YYYX= 0.5467 YYYZ= -0.0004 ZZZX= -0.0006 ZZZY= 0.0002 XXYY= -62.5868 XXZZ= -68.2185 YYZZ= -15.4252 XXYZ= 0.0000 YYXZ= 0.0005 ZZXY= -0.7290 N-N= 1.192501511896D+02 E-N=-6.883129812065D+02 KE= 1.913185469881D+02 Exact polarizability: 54.962 -2.808 32.277 0.001 -0.001 21.277 Approx polarizability: 73.055 -5.109 44.251 0.001 -0.001 28.071 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001926050 -0.000634026 -0.000000142 2 1 -0.000137867 -0.000213178 0.000000156 3 1 -0.000080361 0.000237181 0.000120638 4 1 -0.000080153 0.000237075 -0.000120391 5 6 0.002435517 0.001414406 -0.000000494 6 1 0.000001233 -0.000026277 0.000000095 7 6 -0.001040264 0.000128346 0.000000052 8 1 0.000162671 0.000074115 0.000000021 9 1 0.000009862 -0.000133220 0.000000234 10 8 -0.003196688 -0.001084423 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.003196688 RMS 0.000909335 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.2501511896 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 119.2501511896 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= 4192441. SCF Done: E(RB+HF-LYP) = -193.109545710 A.U. after 9 cycles Convg = 0.2712D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.92D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 36.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17065 -10.23984 -10.23531 -10.16301 -1.05590 Alpha occ. eigenvalues -- -0.76172 -0.68447 -0.57624 -0.50926 -0.46552 Alpha occ. eigenvalues -- -0.46259 -0.40003 -0.38700 -0.34153 -0.33019 Alpha occ. eigenvalues -- -0.21781 Alpha virt. eigenvalues -- 0.03818 0.09531 0.12092 0.14847 0.15530 Alpha virt. eigenvalues -- 0.16378 0.17090 0.19805 0.30910 0.35159 Alpha virt. eigenvalues -- 0.49721 0.52534 0.53123 0.57757 0.60195 Alpha virt. eigenvalues -- 0.61422 0.65738 0.68914 0.73858 0.83424 Alpha virt. eigenvalues -- 0.84436 0.86590 0.87032 0.93671 0.93997 Alpha virt. eigenvalues -- 0.98843 1.02896 1.11030 1.18381 1.24473 Alpha virt. eigenvalues -- 1.26343 1.40155 1.42707 1.55498 1.56893 Alpha virt. eigenvalues -- 1.73448 1.79212 1.92428 1.95940 1.97818 Alpha virt. eigenvalues -- 2.06699 2.11363 2.18006 2.18105 2.27180 Alpha virt. eigenvalues -- 2.37287 2.42571 2.53459 2.60629 2.73413 Alpha virt. eigenvalues -- 2.90919 3.04983 3.92967 4.11543 4.21311 Alpha virt. eigenvalues -- 4.34797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888390 0.388270 0.361385 0.361383 -0.035912 -0.006460 2 H 0.388270 0.528106 -0.032174 -0.032171 0.004777 -0.000140 3 H 0.361385 -0.032174 0.613982 -0.049192 -0.005751 0.005324 4 H 0.361383 -0.032171 -0.049192 0.613985 -0.005757 0.005330 5 C -0.035912 0.004777 -0.005751 -0.005757 4.587514 0.352177 6 H -0.006460 -0.000140 0.005324 0.005330 0.352177 0.644093 7 C 0.004432 -0.000191 0.000238 0.000238 0.680319 -0.064784 8 H 0.000012 0.000001 0.000021 0.000021 -0.023331 0.005860 9 H -0.000205 0.000004 0.000003 0.000003 -0.020508 -0.004243 10 O 0.248984 -0.032330 -0.036284 -0.036282 0.290631 -0.050379 7 8 9 10 1 C 0.004432 0.000012 -0.000205 0.248984 2 H -0.000191 0.000001 0.000004 -0.032330 3 H 0.000238 0.000021 0.000003 -0.036284 4 H 0.000238 0.000021 0.000003 -0.036282 5 C 0.680319 -0.023331 -0.020508 0.290631 6 H -0.064784 0.005860 -0.004243 -0.050379 7 C 5.097269 0.360304 0.365036 -0.052240 8 H 0.360304 0.541478 -0.035860 -0.002301 9 H 0.365036 -0.035860 0.559816 0.002585 10 O -0.052240 -0.002301 0.002585 8.103679 Mulliken atomic charges: 1 1 C -0.210279 2 H 0.175848 3 H 0.142447 4 H 0.142441 5 C 0.175842 6 H 0.113223 7 C -0.390621 8 H 0.153794 9 H 0.133369 10 O -0.436065 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.250458 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.289065 6 H 0.000000 7 C -0.103458 8 H 0.000000 9 H 0.000000 10 O -0.436065 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.612037 2 H -0.008192 3 H -0.069118 4 H -0.069114 5 C 0.574449 6 H -0.007907 7 C -0.288320 8 H 0.058616 9 H 0.031407 10 O -0.833858 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.465613 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.566542 6 H 0.000000 7 C -0.198297 8 H 0.000000 9 H 0.000000 10 O -0.833858 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 330.5733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2184 Y= 1.0885 Z= 0.0001 Tot= 1.6338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.3924 YY= -24.2590 ZZ= -26.5012 XY= -0.3009 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6585 YY= -0.2082 ZZ= -2.4503 XY= -0.3009 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.0945 YYY= -1.7561 ZZZ= 0.0000 XYY= 0.3188 XXY= -1.8983 XXZ= 0.0000 XZZ= -3.9486 YZZ= -0.3693 YYZ= -0.0002 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.9031 YYYY= -57.0100 ZZZZ= -32.6149 XXXY= 6.6274 XXXZ= 0.0010 YYYX= 0.4560 YYYZ= -0.0003 ZZZX= -0.0006 ZZZY= 0.0002 XXYY= -62.5759 XXZZ= -68.3430 YYZZ= -15.4420 XXYZ= 0.0000 YYXZ= 0.0005 ZZXY= -0.7121 N-N= 1.192501511896D+02 E-N=-6.882909513412D+02 KE= 1.913167694499D+02 Exact polarizability: 55.051 -2.729 32.301 0.001 -0.001 21.270 Approx polarizability: 73.213 -4.890 44.339 0.001 -0.001 28.054 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222135 -0.000675773 -0.000000045 2 1 0.000131228 0.000057707 0.000000231 3 1 0.000011928 0.000049394 0.000188402 4 1 0.000012129 0.000049416 -0.000188310 5 6 -0.000103170 -0.000692919 -0.000000590 6 1 -0.000139395 0.000211335 0.000000097 7 6 -0.000213434 -0.000100742 0.000000113 8 1 0.000055316 0.000146941 0.000000014 9 1 0.000114472 0.000037484 0.000000208 10 8 -0.000091209 0.000917157 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000917157 RMS 0.000264696 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.2501511896 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 119.2501511896 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= 4192441. SCF Done: E(RB+HF-LYP) = -193.111394741 A.U. after 9 cycles Convg = 0.2816D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.06D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 36.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17094 -10.23883 -10.23374 -10.16228 -1.05606 Alpha occ. eigenvalues -- -0.76094 -0.68344 -0.57501 -0.50786 -0.46564 Alpha occ. eigenvalues -- -0.46163 -0.39922 -0.38687 -0.34076 -0.33020 Alpha occ. eigenvalues -- -0.21731 Alpha virt. eigenvalues -- 0.03941 0.09801 0.12397 0.14961 0.15498 Alpha virt. eigenvalues -- 0.16365 0.17484 0.20004 0.30973 0.35148 Alpha virt. eigenvalues -- 0.49854 0.52696 0.53196 0.57758 0.60493 Alpha virt. eigenvalues -- 0.61326 0.65834 0.68944 0.73948 0.83500 Alpha virt. eigenvalues -- 0.84765 0.86748 0.87212 0.93864 0.93911 Alpha virt. eigenvalues -- 0.98712 1.02748 1.11127 1.18520 1.24609 Alpha virt. eigenvalues -- 1.26264 1.40201 1.42753 1.55485 1.56921 Alpha virt. eigenvalues -- 1.73492 1.79188 1.92495 1.96054 1.97889 Alpha virt. eigenvalues -- 2.06783 2.11422 2.18082 2.18163 2.27255 Alpha virt. eigenvalues -- 2.37312 2.42607 2.53515 2.60690 2.73421 Alpha virt. eigenvalues -- 2.90968 3.05011 3.92859 4.11646 4.21396 Alpha virt. eigenvalues -- 4.34917 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888586 0.385129 0.364685 0.364684 -0.036199 -0.005804 2 H 0.385129 0.546622 -0.032689 -0.032686 0.004785 -0.000123 3 H 0.364685 -0.032689 0.598406 -0.046639 -0.005222 0.004916 4 H 0.364684 -0.032686 -0.046639 0.598402 -0.005227 0.004922 5 C -0.036199 0.004785 -0.005222 -0.005227 4.584453 0.356551 6 H -0.005804 -0.000123 0.004916 0.004922 0.356551 0.617475 7 C 0.004380 -0.000212 0.000267 0.000267 0.681033 -0.061346 8 H 0.000017 0.000001 0.000021 0.000021 -0.025433 0.005872 9 H -0.000195 0.000004 0.000003 0.000003 -0.017959 -0.004075 10 O 0.247389 -0.033171 -0.036012 -0.036010 0.289293 -0.049436 7 8 9 10 1 C 0.004380 0.000017 -0.000195 0.247389 2 H -0.000212 0.000001 0.000004 -0.033171 3 H 0.000267 0.000021 0.000003 -0.036012 4 H 0.000267 0.000021 0.000003 -0.036010 5 C 0.681033 -0.025433 -0.017959 0.289293 6 H -0.061346 0.005872 -0.004075 -0.049436 7 C 5.098186 0.357715 0.366402 -0.052649 8 H 0.357715 0.565103 -0.036713 -0.002336 9 H 0.366402 -0.036713 0.545426 0.002520 10 O -0.052649 -0.002336 0.002520 8.115855 Mulliken atomic charges: 1 1 C -0.212672 2 H 0.162340 3 H 0.152265 4 H 0.152264 5 C 0.173925 6 H 0.131048 7 C -0.394043 8 H 0.135733 9 H 0.144583 10 O -0.445442 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.254196 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.304974 6 H 0.000000 7 C -0.113727 8 H 0.000000 9 H 0.000000 10 O -0.445442 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.608629 2 H -0.019861 3 H -0.060347 4 H -0.060339 5 C 0.573535 6 H 0.005267 7 C -0.290969 8 H 0.044879 9 H 0.039201 10 O -0.839995 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.468081 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.578803 6 H 0.000000 7 C -0.206889 8 H 0.000000 9 H 0.000000 10 O -0.839995 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 330.5663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2446 Y= 1.3985 Z= 0.0001 Tot= 1.8721 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.5024 YY= -24.1902 ZZ= -26.4506 XY= -0.2622 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5453 YY= -0.1425 ZZ= -2.4028 XY= -0.2622 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9727 YYY= -0.9703 ZZZ= 0.0000 XYY= 0.2221 XXY= -0.8284 XXZ= 0.0000 XZZ= -4.0728 YZZ= -0.1939 YYZ= -0.0003 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.6172 YYYY= -56.6289 ZZZZ= -32.4358 XXXY= 6.9202 XXXZ= 0.0009 YYYX= 0.7165 YYYZ= -0.0004 ZZZX= -0.0006 ZZZY= 0.0002 XXYY= -62.7987 XXZZ= -68.2250 YYZZ= -15.3419 XXYZ= 0.0000 YYXZ= 0.0006 ZZXY= -0.8078 N-N= 1.192501511896D+02 E-N=-6.883159151038D+02 KE= 1.913181906272D+02 Exact polarizability: 54.882 -2.718 32.242 0.001 -0.001 21.162 Approx polarizability: 72.900 -4.873 44.164 0.001 -0.001 27.923 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000371749 0.000756446 -0.000000073 2 1 -0.000102928 -0.000093028 0.000000142 3 1 0.000021902 -0.000061413 -0.000193206 4 1 0.000022053 -0.000061649 0.000193410 5 6 0.000091316 0.000727095 -0.000000703 6 1 0.000171143 -0.000209136 0.000000170 7 6 -0.000059586 0.000028878 0.000000044 8 1 0.000060689 -0.000108891 0.000000036 9 1 -0.000052906 -0.000036242 0.000000243 10 8 0.000220065 -0.000942059 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942059 RMS 0.000281834 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.2501511896 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 119.2501511896 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= 4192441. SCF Done: E(RB+HF-LYP) = -193.110450434 A.U. after 8 cycles Convg = 0.6128D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 36.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17079 -10.23933 -10.23452 -10.16264 -1.05597 Alpha occ. eigenvalues -- -0.76132 -0.68395 -0.57561 -0.50856 -0.46558 Alpha occ. eigenvalues -- -0.46210 -0.39963 -0.38694 -0.34114 -0.33019 Alpha occ. eigenvalues -- -0.21756 Alpha virt. eigenvalues -- 0.03879 0.09671 0.12245 0.14940 0.15507 Alpha virt. eigenvalues -- 0.16335 0.17306 0.19891 0.30939 0.35153 Alpha virt. eigenvalues -- 0.49788 0.52609 0.53165 0.57752 0.60349 Alpha virt. eigenvalues -- 0.61375 0.65784 0.68932 0.73904 0.83470 Alpha virt. eigenvalues -- 0.84596 0.86683 0.87107 0.93772 0.93951 Alpha virt. eigenvalues -- 0.98775 1.02823 1.11080 1.18451 1.24541 Alpha virt. eigenvalues -- 1.26303 1.40179 1.42730 1.55492 1.56907 Alpha virt. eigenvalues -- 1.73471 1.79200 1.92462 1.95997 1.97854 Alpha virt. eigenvalues -- 2.06742 2.11393 2.18044 2.18134 2.27218 Alpha virt. eigenvalues -- 2.37300 2.42589 2.53488 2.60660 2.73418 Alpha virt. eigenvalues -- 2.90944 3.04998 3.92913 4.11595 4.21354 Alpha virt. eigenvalues -- 4.34857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888511 0.386768 0.360238 0.365729 -0.036070 -0.006124 2 H 0.386768 0.537282 -0.033289 -0.031583 0.004782 -0.000132 3 H 0.360238 -0.033289 0.617949 -0.047904 -0.005516 0.005170 4 H 0.365729 -0.031583 -0.047904 0.594569 -0.005453 0.005068 5 C -0.036070 0.004782 -0.005516 -0.005453 4.585940 0.354466 6 H -0.006124 -0.000132 0.005170 0.005068 0.354466 0.630606 7 C 0.004404 -0.000202 0.000273 0.000234 0.680649 -0.063045 8 H 0.000015 0.000001 0.000021 0.000021 -0.024371 0.005866 9 H -0.000200 0.000004 0.000003 0.000003 -0.019226 -0.004157 10 O 0.248205 -0.032749 -0.036668 -0.035635 0.289952 -0.049908 7 8 9 10 1 C 0.004404 0.000015 -0.000200 0.248205 2 H -0.000202 0.000001 0.000004 -0.032749 3 H 0.000273 0.000021 0.000003 -0.036668 4 H 0.000234 0.000021 0.000003 -0.035635 5 C 0.680649 -0.024371 -0.019226 0.289952 6 H -0.063045 0.005866 -0.004157 -0.049908 7 C 5.097681 0.359094 0.365743 -0.052441 8 H 0.359094 0.553147 -0.036285 -0.002318 9 H 0.365743 -0.036285 0.552576 0.002553 10 O -0.052441 -0.002318 0.002553 8.109768 Mulliken atomic charges: 1 1 C -0.211476 2 H 0.169118 3 H 0.139724 4 H 0.154950 5 C 0.174848 6 H 0.122189 7 C -0.392390 8 H 0.144809 9 H 0.138986 10 O -0.440759 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.252317 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.297037 6 H 0.000000 7 C -0.108595 8 H 0.000000 9 H 0.000000 10 O -0.440759 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.610344 2 H -0.014004 3 H -0.071501 4 H -0.058002 5 C 0.573954 6 H -0.001279 7 C -0.289679 8 H 0.051782 9 H 0.035312 10 O -0.836928 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.466838 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.572675 6 H 0.000000 7 C -0.202584 8 H 0.000000 9 H 0.000000 10 O -0.836928 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 330.5691 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2314 Y= 1.2434 Z= -0.1018 Tot= 1.7529 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4469 YY= -24.2238 ZZ= -26.4761 XY= -0.2815 XZ= 0.0557 YZ= -0.0354 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6020 YY= -0.1749 ZZ= -2.4272 XY= -0.2815 XZ= 0.0557 YZ= -0.0354 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.0327 YYY= -1.3629 ZZZ= -0.1780 XYY= 0.2713 XXY= -1.3647 XXZ= -0.3231 XZZ= -4.0103 YZZ= -0.2819 YYZ= -0.0777 XYZ= 0.0611 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.2529 YYYY= -56.8147 ZZZZ= -32.5265 XXXY= 6.7752 XXXZ= 0.2643 YYYX= 0.5861 YYYZ= -0.0677 ZZZX= 0.1699 ZZZY= -0.0867 XXYY= -62.6847 XXZZ= -68.2848 YYZZ= -15.3918 XXYZ= -0.1279 YYXZ= 0.0845 ZZXY= -0.7596 N-N= 1.192501511896D+02 E-N=-6.883035216659D+02 KE= 1.913174775989D+02 Exact polarizability: 54.966 -2.724 32.270 -0.060 0.053 21.216 Approx polarizability: 73.057 -4.882 44.248 -0.068 0.075 27.989 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074596 0.000031390 -0.000739273 2 1 0.000016160 -0.000009352 -0.000139039 3 1 0.000026511 0.000184526 0.000222552 4 1 0.000007321 -0.000199417 0.000211071 5 6 -0.000007903 0.000024317 -0.000082326 6 1 0.000016996 -0.000011744 -0.000215518 7 6 -0.000131957 -0.000041264 0.000781655 8 1 0.000055846 0.000031886 -0.000320184 9 1 0.000027872 -0.000003069 -0.000267479 10 8 0.000063751 -0.000007273 0.000548542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781655 RMS 0.000252310 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. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.2501511896 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 72 RedAO= T NBF= 72 NBsUse= 72 1.00D-06 NBFU= 72 The nuclear repulsion energy is now 119.2501511896 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= 4192441. SCF Done: E(RB+HF-LYP) = -193.110450542 A.U. after 8 cycles Convg = 0.6391D-08 -V/T = 2.0094 S**2 = 0.0000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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= 3884912. 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. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.50D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 with in-core refinement. Isotropic polarizability for W= 0.000000 36.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.17079 -10.23933 -10.23452 -10.16264 -1.05597 Alpha occ. eigenvalues -- -0.76132 -0.68395 -0.57561 -0.50856 -0.46558 Alpha occ. eigenvalues -- -0.46210 -0.39963 -0.38694 -0.34114 -0.33019 Alpha occ. eigenvalues -- -0.21756 Alpha virt. eigenvalues -- 0.03879 0.09671 0.12245 0.14940 0.15507 Alpha virt. eigenvalues -- 0.16335 0.17306 0.19892 0.30939 0.35153 Alpha virt. eigenvalues -- 0.49788 0.52608 0.53165 0.57752 0.60349 Alpha virt. eigenvalues -- 0.61375 0.65784 0.68932 0.73904 0.83470 Alpha virt. eigenvalues -- 0.84596 0.86683 0.87107 0.93772 0.93951 Alpha virt. eigenvalues -- 0.98775 1.02823 1.11080 1.18451 1.24541 Alpha virt. eigenvalues -- 1.26303 1.40179 1.42730 1.55492 1.56907 Alpha virt. eigenvalues -- 1.73471 1.79200 1.92462 1.95997 1.97854 Alpha virt. eigenvalues -- 2.06742 2.11393 2.18044 2.18134 2.27218 Alpha virt. eigenvalues -- 2.37300 2.42589 2.53488 2.60660 2.73418 Alpha virt. eigenvalues -- 2.90944 3.04998 3.92913 4.11595 4.21354 Alpha virt. eigenvalues -- 4.34857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888511 0.386767 0.365731 0.360236 -0.036069 -0.006124 2 H 0.386767 0.537286 -0.031586 -0.033286 0.004782 -0.000132 3 H 0.365731 -0.031586 0.594567 -0.047904 -0.005447 0.005062 4 H 0.360236 -0.033286 -0.047904 0.617946 -0.005522 0.005176 5 C -0.036069 0.004782 -0.005447 -0.005522 4.585940 0.354466 6 H -0.006124 -0.000132 0.005062 0.005176 0.354466 0.630608 7 C 0.004405 -0.000202 0.000234 0.000272 0.680649 -0.063045 8 H 0.000015 0.000001 0.000021 0.000021 -0.024371 0.005866 9 H -0.000200 0.000004 0.000003 0.000003 -0.019227 -0.004157 10 O 0.248205 -0.032750 -0.035637 -0.036666 0.289952 -0.049908 7 8 9 10 1 C 0.004405 0.000015 -0.000200 0.248205 2 H -0.000202 0.000001 0.000004 -0.032750 3 H 0.000234 0.000021 0.000003 -0.035637 4 H 0.000272 0.000021 0.000003 -0.036666 5 C 0.680649 -0.024371 -0.019227 0.289952 6 H -0.063045 0.005866 -0.004157 -0.049908 7 C 5.097680 0.359095 0.365743 -0.052441 8 H 0.359095 0.553146 -0.036285 -0.002318 9 H 0.365743 -0.036285 0.552576 0.002553 10 O -0.052441 -0.002318 0.002553 8.109770 Mulliken atomic charges: 1 1 C -0.211476 2 H 0.169116 3 H 0.154956 4 H 0.139722 5 C 0.174847 6 H 0.122188 7 C -0.392390 8 H 0.144810 9 H 0.138986 10 O -0.440760 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.252318 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.297035 6 H 0.000000 7 C -0.108593 8 H 0.000000 9 H 0.000000 10 O -0.440760 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.610344 2 H -0.014006 3 H -0.058006 4 H -0.071492 5 C 0.573953 6 H -0.001280 7 C -0.289678 8 H 0.051783 9 H 0.035312 10 O -0.836929 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.466838 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.572674 6 H 0.000000 7 C -0.202583 8 H 0.000000 9 H 0.000000 10 O -0.836929 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 330.5691 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2314 Y= 1.2434 Z= 0.1020 Tot= 1.7529 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4469 YY= -24.2239 ZZ= -26.4761 XY= -0.2815 XZ= -0.0558 YZ= 0.0350 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6020 YY= -0.1749 ZZ= -2.4271 XY= -0.2815 XZ= -0.0558 YZ= 0.0350 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.0326 YYY= -1.3630 ZZZ= 0.1779 XYY= 0.2714 XXY= -1.3647 XXZ= 0.3230 XZZ= -4.0103 YZZ= -0.2819 YYZ= 0.0772 XYZ= -0.0616 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.2529 YYYY= -56.8148 ZZZZ= -32.5263 XXXY= 6.7751 XXXZ= -0.2624 YYYX= 0.5861 YYYZ= 0.0670 ZZZX= -0.1712 ZZZY= 0.0871 XXYY= -62.6848 XXZZ= -68.2846 YYZZ= -15.3918 XXYZ= 0.1279 YYXZ= -0.0834 ZZXY= -0.7596 N-N= 1.192501511896D+02 E-N=-6.883035259962D+02 KE= 1.913174779899D+02 Exact polarizability: 54.966 -2.724 32.270 0.061 -0.054 21.216 Approx polarizability: 73.057 -4.882 44.249 0.070 -0.076 27.989 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074764 0.000031406 0.000739142 2 1 0.000016124 -0.000009441 0.000139413 3 1 0.000007172 -0.000199254 -0.000211050 4 1 0.000026716 0.000184468 -0.000222264 5 6 -0.000007740 0.000024264 0.000081029 6 1 0.000016963 -0.000011703 0.000215786 7 6 -0.000131952 -0.000041307 -0.000781495 8 1 0.000055834 0.000031931 0.000320235 9 1 0.000027864 -0.000003053 0.000267928 10 8 0.000063783 -0.000007312 -0.000548724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781495 RMS 0.000252300 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.8642771749D-05 Isotropic polarizability= 36.15 Bohr**3. 1 2 3 1 0.549679D+02 2 -0.272369D+01 0.322704D+02 3 0.528802D-03 -0.554360D-03 0.212161D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 8.9406922639D-06 Max difference between off-diagonal polar derivs: MXY= 3 1 M= 3 D= 1.0052664451D-03 Max difference in off-diagonal hyperpolarizabilities= 1.1639641084D-02 ZZX Final packed hyperpolarizability: K= 1 block: 1 1 0.513561D+01 K= 2 block: 1 2 1 0.447487D+02 2 -0.284844D+01 0.156620D+02 K= 3 block: 1 2 3 1 0.637491D-02 2 -0.291358D-02 -0.955081D-02 3 -0.320194D+02 0.284458D+02 0.155701D-01 Full mass-weighted force constant matrix: Low frequencies --- -36.0921 -3.4508 0.0006 0.0013 0.0014 8.6508 Low frequencies --- 17.0241 165.6508 312.8720 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.2137319 1.2083529 9.2875292 Diagonal vibrational hyperpolarizability: -23.2459806 -3.8287763 0.0488689 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 -- -35.9553 165.6483 312.8714 Red. masses -- 1.8850 1.3402 2.4449 Frc consts -- 0.0014 0.0217 0.1410 IR Inten -- 0.1352 3.6829 1.3670 Raman Activ -- 5.4245 1.2846 1.0306 Depolar (P) -- 0.7500 0.7500 0.4964 Depolar (U) -- 0.8571 0.8571 0.6635 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 0.00 0.06 0.09 0.15 0.00 2 1 0.00 0.00 -0.11 0.00 0.00 0.65 -0.16 0.38 0.00 3 1 0.03 -0.28 0.33 0.31 0.37 -0.15 0.29 0.20 0.00 4 1 -0.03 0.28 0.33 -0.31 -0.37 -0.15 0.29 0.20 0.00 5 6 0.00 0.00 -0.16 0.00 0.00 0.00 -0.07 -0.16 0.00 6 1 0.00 0.00 -0.53 0.00 0.00 0.08 -0.18 -0.18 0.00 7 6 0.00 0.00 0.14 0.00 0.00 0.06 0.02 0.14 0.00 8 1 0.00 0.00 0.51 0.00 0.00 -0.01 0.38 0.22 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.18 -0.21 0.40 0.00 10 8 0.00 0.00 -0.11 0.00 0.00 -0.13 -0.05 -0.18 0.00 4 5 6 A A A Frequencies -- 525.0588 704.2675 831.1755 Red. masses -- 2.6826 1.4932 1.4289 Frc consts -- 0.4357 0.4364 0.5816 IR Inten -- 4.2411 1.8517 53.3938 Raman Activ -- 5.2427 8.5946 2.4095 Depolar (P) -- 0.3585 0.7500 0.7500 Depolar (U) -- 0.5278 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 0.06 0.14 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 3 1 0.32 0.04 -0.01 0.03 0.01 -0.02 -0.01 0.00 0.00 4 1 0.32 0.04 0.01 -0.03 -0.01 -0.02 0.01 0.00 0.00 5 6 -0.12 0.15 0.00 0.00 0.00 0.19 0.00 0.00 -0.09 6 1 -0.26 0.11 0.00 0.00 0.00 -0.24 0.00 0.00 0.13 7 6 -0.21 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.18 8 1 -0.66 -0.11 0.00 0.00 0.00 0.37 0.00 0.00 -0.74 9 1 0.05 -0.32 0.00 0.00 0.00 -0.87 0.00 0.00 -0.63 10 8 0.10 -0.10 0.00 0.00 0.00 -0.07 0.00 0.00 0.01 7 8 9 A A A Frequencies -- 892.1603 981.9031 1121.7640 Red. masses -- 2.1508 1.1042 2.5321 Frc consts -- 1.0086 0.6272 1.8773 IR Inten -- 11.0249 16.4576 33.9420 Raman Activ -- 6.4010 0.9733 0.6505 Depolar (P) -- 0.3627 0.7500 0.3295 Depolar (U) -- 0.5324 0.8571 0.4957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.04 0.00 0.00 0.00 0.00 0.19 -0.03 0.00 2 1 -0.29 0.16 0.00 0.00 0.00 0.00 0.39 -0.22 0.00 3 1 -0.04 0.07 0.00 -0.01 0.00 0.00 -0.06 -0.10 0.02 4 1 -0.04 0.07 0.00 0.01 0.00 0.00 -0.06 -0.10 -0.02 5 6 0.08 0.09 0.00 0.00 0.00 -0.09 -0.04 -0.15 0.00 6 1 -0.14 0.03 0.00 0.00 0.00 0.82 -0.27 -0.21 0.00 7 6 0.14 0.09 0.00 0.00 0.00 0.00 0.09 0.12 0.00 8 1 -0.48 -0.06 0.00 0.00 0.00 0.50 -0.45 -0.01 0.00 9 1 0.59 -0.42 0.00 0.00 0.00 -0.26 0.47 -0.32 0.00 10 8 -0.02 -0.16 0.00 0.00 0.00 0.00 -0.18 0.10 0.00 10 11 12 A A A Frequencies -- 1176.8538 1186.1653 1275.2686 Red. masses -- 2.1415 1.2610 2.3572 Frc consts -- 1.7475 1.0454 2.2587 IR Inten -- 122.4930 0.6838 175.0045 Raman Activ -- 1.9760 5.9912 3.1000 Depolar (P) -- 0.6110 0.7500 0.3554 Depolar (U) -- 0.7586 0.8571 0.5244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.18 0.00 0.00 0.00 0.13 0.12 0.10 0.00 2 1 0.53 -0.36 0.00 0.00 0.00 -0.27 0.51 -0.26 0.00 3 1 -0.42 -0.03 0.08 -0.56 0.33 -0.18 -0.41 -0.12 0.07 4 1 -0.42 -0.03 -0.08 0.56 -0.33 -0.18 -0.41 -0.12 -0.07 5 6 -0.04 -0.13 0.00 0.00 0.00 0.00 0.05 0.19 0.00 6 1 -0.22 -0.18 0.00 0.00 0.00 0.00 0.11 0.20 0.00 7 6 -0.05 0.04 0.00 0.00 0.00 0.00 0.01 -0.07 0.00 8 1 -0.25 -0.01 0.00 0.00 0.00 -0.01 0.36 0.02 0.00 9 1 -0.04 0.00 0.00 0.00 0.00 0.02 -0.06 0.03 0.00 10 8 0.18 -0.03 0.00 0.00 0.00 -0.06 -0.14 -0.15 0.00 13 14 15 A A A Frequencies -- 1360.4181 1448.1050 1507.3972 Red. masses -- 1.1814 1.1846 1.1707 Frc consts -- 1.2882 1.4636 1.5673 IR Inten -- 8.6367 18.8834 2.2681 Raman Activ -- 28.3446 1.9147 10.4491 Depolar (P) -- 0.4901 0.4094 0.7191 Depolar (U) -- 0.6578 0.5810 0.8366 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 0.02 0.00 -0.09 0.02 0.00 2 1 0.03 -0.02 0.00 0.15 -0.15 0.00 0.44 -0.44 0.00 3 1 -0.01 -0.02 0.01 0.16 -0.01 0.04 0.49 0.02 0.08 4 1 -0.01 -0.02 -0.01 0.16 -0.01 -0.04 0.49 0.02 -0.08 5 6 0.05 -0.05 0.00 -0.10 -0.02 0.00 0.02 0.03 0.00 6 1 0.84 0.14 0.00 0.42 0.12 0.00 -0.11 0.01 0.00 7 6 -0.05 0.07 0.00 -0.05 0.04 0.00 0.04 -0.03 0.00 8 1 -0.45 -0.01 0.00 0.50 0.15 0.00 -0.14 -0.07 0.00 9 1 -0.15 0.17 0.00 0.43 -0.49 0.00 -0.14 0.18 0.00 10 8 -0.02 -0.03 0.00 0.02 0.00 0.00 -0.04 -0.01 0.00 16 17 18 A A A Frequencies -- 1521.2139 1531.8356 1738.5929 Red. masses -- 1.0480 1.0512 4.4222 Frc consts -- 1.4289 1.4534 7.8756 IR Inten -- 4.3580 22.6713 139.4043 Raman Activ -- 23.7934 18.7136 22.9978 Depolar (P) -- 0.7500 0.7483 0.1657 Depolar (U) -- 0.8571 0.8560 0.2842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 0.06 0.00 -0.03 -0.01 0.00 2 1 0.00 0.00 0.73 -0.17 0.19 0.00 0.01 -0.06 0.00 3 1 -0.42 -0.23 0.07 0.09 -0.54 0.40 0.13 -0.03 0.05 4 1 0.42 0.23 0.07 0.09 -0.54 -0.40 0.13 -0.03 -0.05 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.42 -0.06 0.00 6 1 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.42 -0.33 0.00 7 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.34 0.10 0.00 8 1 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.32 0.31 0.00 9 1 0.00 0.00 0.00 -0.01 0.02 0.00 0.04 -0.39 0.00 10 8 0.00 0.00 -0.01 0.00 0.01 0.00 -0.06 0.01 0.00 19 20 21 A A A Frequencies -- 3018.5970 3075.1199 3145.5895 Red. masses -- 1.0356 1.1068 1.0875 Frc consts -- 5.5596 6.1664 6.3401 IR Inten -- 72.8611 55.7066 17.4760 Raman Activ -- 127.2915 73.6385 45.5003 Depolar (P) -- 0.0355 0.7500 0.3051 Depolar (U) -- 0.0686 0.8571 0.4675 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.00 0.00 0.00 0.09 0.01 0.01 0.00 2 1 -0.19 -0.21 0.00 0.00 0.00 0.02 -0.10 -0.11 0.00 3 1 -0.08 0.37 0.56 0.08 -0.40 -0.57 0.00 0.01 0.00 4 1 -0.08 0.37 -0.56 -0.08 0.40 -0.57 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.08 0.00 6 1 0.02 -0.04 0.00 0.00 0.00 0.00 -0.24 0.94 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.08 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.10 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 3156.0059 3191.6649 3279.3279 Red. masses -- 1.0987 1.0639 1.1177 Frc consts -- 6.4477 6.3852 7.0818 IR Inten -- 28.6069 0.0912 8.5893 Raman Activ -- 85.0636 109.2785 62.8827 Depolar (P) -- 0.6006 0.1260 0.7093 Depolar (U) -- 0.7505 0.2237 0.8299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.63 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 0.09 0.16 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.03 0.09 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 6 1 -0.03 0.13 0.00 0.04 -0.14 0.00 -0.02 0.06 0.00 7 6 0.00 0.00 0.00 0.06 -0.03 0.00 -0.04 -0.09 0.00 8 1 0.00 0.01 0.00 -0.17 0.75 0.00 -0.15 0.61 0.00 9 1 -0.02 -0.02 0.00 -0.46 -0.42 0.00 0.58 0.50 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Molecular mass: 58.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 45.01506 401.75370 435.23975 X 0.99993 -0.01186 0.00000 Y 0.01186 0.99993 -0.00002 Z 0.00000 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.92411 0.21559 0.19900 Rotational constants (GHZ): 40.09194 4.49216 4.14654 1 imaginary frequencies ignored. Zero-point vibrational energy 222188.4 (Joules/Mol) 53.10431 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 238.33 450.15 755.44 1013.28 1195.87 (Kelvin) 1283.62 1412.74 1613.97 1693.23 1706.63 1834.82 1957.34 2083.50 2168.81 2188.68 2203.97 2501.44 4343.08 4424.41 4525.80 4540.78 4592.09 4718.22 Zero-point correction= 0.084627 (Hartree/Particle) Thermal correction to Energy= 0.089064 Thermal correction to Enthalpy= 0.090008 Thermal correction to Gibbs Free Energy= 0.058134 Sum of electronic and zero-point Energies= -193.025786 Sum of electronic and thermal Energies= -193.021348 Sum of electronic and thermal Enthalpies= -193.020404 Sum of electronic and thermal Free Energies= -193.052278 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.889 14.330 67.085 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.096 Rotational 0.889 2.981 23.580 Vibrational 54.111 8.368 5.408 Vibration 1 0.624 1.885 2.484 Vibration 2 0.701 1.649 1.347 Vibration 3 0.880 1.195 0.598 Q Log10(Q) Ln(Q) Total Bot 0.182007D-26 -26.739912 -61.570923 Total V=0 0.153381D+13 12.185771 28.058775 Vib (Bot) 0.329724D-38 -38.481849 -88.607732 Vib (Bot) 1 0.121830D+01 0.085753 0.197454 Vib (Bot) 2 0.603369D+00 -0.219417 -0.505227 Vib (Bot) 3 0.305992D+00 -0.514290 -1.184196 Vib (V=0) 0.277865D+01 0.443834 1.021966 Vib (V=0) 1 0.181691D+01 0.259333 0.597136 Vib (V=0) 2 0.128362D+01 0.108435 0.249681 Vib (V=0) 3 0.108620D+01 0.035910 0.082686 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173807D+08 7.240067 16.670871 Rotational 0.317592D+05 4.501870 10.365938 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040217 0.000076739 0.000013708 2 1 -0.000008577 -0.000016740 -0.000002174 3 1 -0.000013337 -0.000016459 -0.000001451 4 1 -0.000005938 -0.000020578 -0.000001465 5 6 0.000008443 0.000017477 -0.000014723 6 1 -0.000009661 -0.000018691 -0.000000204 7 6 0.000039111 0.000074317 0.000110600 8 1 -0.000012192 -0.000023270 -0.000059133 9 1 -0.000011245 -0.000021902 -0.000013340 10 8 -0.000026821 -0.000050892 -0.000031818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110600 RMS 0.000035860 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000040( 1) 0.000077( 11) 0.000014( 21) 2 H -0.000009( 2) -0.000017( 12) -0.000002( 22) 3 H -0.000013( 3) -0.000016( 13) -0.000001( 23) 4 H -0.000006( 4) -0.000021( 14) -0.000001( 24) 5 C 0.000008( 5) 0.000017( 15) -0.000015( 25) 6 H -0.000010( 6) -0.000019( 16) 0.000000( 26) 7 C 0.000039( 7) 0.000074( 17) 0.000111( 27) 8 H -0.000012( 8) -0.000023( 18) -0.000059( 28) 9 H -0.000011( 9) -0.000022( 19) -0.000013( 29) 10 O -0.000027( 10) -0.000051( 20) -0.000032( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000110600 RMS 0.000035860 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 --- -0.00010 0.00243 0.00952 0.02614 0.03176 Eigenvalues --- 0.06366 0.06410 0.07456 0.09408 0.11230 Eigenvalues --- 0.11775 0.13271 0.15933 0.17162 0.20680 Eigenvalues --- 0.33275 0.36283 0.58345 0.70919 0.75409 Eigenvalues --- 0.82862 0.88546 0.97119 1.51327 Eigenvalue 1 out of range, new value = 0.000098 Eigenvector: 1 X1 0.08594 Y1 -0.04513 Z1 0.00000 X2 -0.14264 Y2 0.07493 Z2 -0.00003 X3 0.18443 Y3 -0.33957 Z3 0.23469 X4 0.38427 Y4 0.04092 Z4 -0.23469 X5 -0.16406 Y5 0.08613 Z5 0.00001 X6 -0.46002 Y6 0.24147 Z6 0.00003 X7 0.10601 Y7 -0.05563 Z7 0.00000 X8 0.40218 Y8 -0.21109 Z8 -0.00002 X9 0.00355 Y9 -0.00187 Z9 0.00001 X10 -0.15560 Y10 0.08169 Z10 0.00001 Angle between quadratic step and forces= 66.61 degrees. Linear search not attempted -- first point. TrRot= 0.000006 0.000057 0.000076 0.000002 0.000010 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.28272 0.00004 0.00000 0.00016 0.00017 1.28290 Y1 2.44306 0.00008 0.00000 0.00017 0.00023 2.44329 Z1 1.74866 0.00001 0.00000 -0.00002 0.00004 1.74871 X2 1.38650 -0.00001 0.00000 0.00000 0.00003 1.38653 Y2 2.64109 -0.00002 0.00000 0.00009 0.00016 2.64125 Z2 3.79978 0.00000 0.00000 -0.00003 0.00003 3.79981 X3 3.20664 -0.00001 0.00000 0.00009 0.00009 3.20673 Y3 2.46927 -0.00002 0.00000 -0.00035 -0.00028 2.46899 Z3 0.96762 0.00000 0.00000 -0.00008 -0.00003 0.96759 X4 0.21213 -0.00001 0.00000 0.00015 0.00015 0.21228 Y4 4.04165 -0.00002 0.00000 -0.00004 0.00001 4.04167 Z4 0.96732 0.00000 0.00000 -0.00030 -0.00022 0.96710 X5 -0.25472 0.00001 0.00000 -0.00010 -0.00011 -0.25483 Y5 -0.48494 0.00002 0.00000 0.00007 0.00013 -0.48481 Z5 -1.22075 -0.00001 0.00000 0.00021 0.00029 -1.22046 X6 0.47538 -0.00001 0.00000 -0.00039 -0.00041 0.47497 Y6 0.90621 -0.00002 0.00000 -0.00006 0.00000 0.90621 Z6 -2.55596 0.00000 0.00000 -0.00001 0.00006 -2.55591 X7 -1.37133 0.00004 0.00000 0.00012 0.00012 -1.37121 Y7 -2.61211 0.00007 0.00000 0.00005 0.00010 -2.61201 Z7 -1.97843 0.00011 0.00000 0.00019 0.00028 -1.97815 X8 -2.09026 -0.00001 0.00000 -0.00011 -0.00009 -2.09035 Y8 -3.98196 -0.00002 0.00000 -0.00082 -0.00077 -3.98273 Z8 -0.63271 -0.00006 0.00000 -0.00089 -0.00080 -0.63351 X9 -1.57647 -0.00001 0.00000 0.00017 0.00015 -1.57633 Y9 -3.00258 -0.00002 0.00000 0.00023 0.00028 -3.00230 Z9 -3.97767 -0.00001 0.00000 0.00007 0.00016 -3.97750 X10 0.05576 -0.00003 0.00000 -0.00012 -0.00010 0.05566 Y10 0.10628 -0.00005 0.00000 0.00008 0.00014 0.10643 Z10 1.26684 -0.00003 0.00000 0.00011 0.00018 1.26703 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000796 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-5.730040D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C3H6O1|PCUSER|12-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Methyl vinyl ether(CH3OCH=CH2)||0 ,1|C,0.6787878184,1.2928114003,0.9253520211|H,0.7337021737,1.397604352 8,2.0107545694|H,1.6968800931,1.306680209,0.5120432219|H,0.1122528745, 2.1387503212,0.5118844947|C,-0.1347920389,-0.2566211456,-0.6459949771| H,0.2515625863,0.4795464342,-1.3525571981|C,-0.7256774397,-1.382269137 5,-1.0469393889|H,-1.1061163039,-2.107161277,-0.334817932|H,-0.8342345 448,-1.5888954336,-2.1048906008|O,0.0295053853,0.0562435863,0.67038468 92||Version=x86-Win32-G03RevB.04|State=1-A|HF=-193.1104126|RMSD=8.717e -009|RMSF=3.586e-005|Dipole=0.3158853,0.6016778,-0.110982|DipoleDeriv= 0.5379485,0.2794079,0.1603862,0.2794276,0.923404,0.3054531,0.0671183,0 .1278069,0.369722,0.0612104,-0.0237151,-0.0098985,-0.0237176,0.0284985 ,-0.0188904,-0.0299881,-0.0571508,-0.131825,-0.1815185,-0.0716339,0.01 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File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 04:55:56 2010.