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= 2032. 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; -------------------------------------- Formaldehyde dimethyl acetal(CH2(OCH3) -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.78143 0.00022 0.4941 H 0.83036 0.06319 1.59054 H 1.79298 -0.06244 0.06818 C 0.06139 -1.53598 -1.14599 H -0.39465 -0.76527 -1.77924 H -0.51263 -2.46192 -1.22881 H 1.08905 -1.71687 -1.49787 C -1.0096 1.53571 0.54645 H -1.77691 0.76465 0.40617 H -1.33093 2.46139 0.06313 H -0.88693 1.71693 1.62567 O 0.04889 -1.16651 0.22627 O 0.2249 1.16659 -0.05315 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 0.781431 0.000223 0.494095 2 1 0 0.830356 0.063188 1.590543 3 1 0 1.792977 -0.062441 0.068178 4 6 0 0.061394 -1.535979 -1.145993 5 1 0 -0.394651 -0.765269 -1.779236 6 1 0 -0.512635 -2.461922 -1.228812 7 1 0 1.089051 -1.716870 -1.497866 8 6 0 -1.009603 1.535708 0.546445 9 1 0 -1.776907 0.764646 0.406172 10 1 0 -1.330934 2.461393 0.063131 11 1 0 -0.886926 1.716931 1.625668 12 8 0 0.048891 -1.166513 0.226267 13 8 0 0.224900 1.166592 -0.053149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099344 0.000000 3 H 1.099344 1.805552 0.000000 4 C 2.359716 3.261482 2.577577 0.000000 5 H 2.671550 3.679999 2.948325 1.096799 0.000000 6 H 3.271876 4.016039 3.571489 1.092584 1.787602 7 H 2.647819 3.574046 2.384353 1.101188 1.784961 8 C 2.359716 2.577577 3.261483 3.666966 3.328881 9 H 2.671548 2.948321 3.679998 3.328880 3.004542 10 H 3.271877 3.571491 4.016041 4.402220 3.831747 11 H 2.647822 2.384357 3.574048 4.377538 4.242290 12 O 1.403432 1.996022 2.070218 1.421182 2.092789 13 O 1.403432 2.070218 1.996023 2.919748 2.663701 6 7 8 9 10 6 H 0.000000 7 H 1.786866 0.000000 8 C 4.402222 4.377536 0.000000 9 H 3.831748 4.242286 1.096799 0.000000 10 H 5.155362 5.074536 1.092584 1.787601 0.000000 11 H 5.074541 5.044992 1.101188 1.784960 1.786866 12 O 2.027473 2.087453 2.919747 2.663697 3.884873 13 O 3.884875 3.338909 1.421182 2.092789 2.027474 11 12 13 11 H 0.000000 12 O 3.338912 0.000000 13 O 2.087453 2.356360 0.000000 Stoichiometry C3H8O2 Framework group C1[X(C3H8O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.924535 0.000000 2 1 0 -0.447977 1.551871 0.783788 3 1 0 0.447978 1.551873 -0.783785 4 6 0 1.818438 -0.560927 -0.234405 5 1 0 1.250855 -1.284618 -0.831975 6 1 0 2.549338 -1.090590 0.381209 7 1 0 2.349447 0.119571 -0.918193 8 6 0 -1.818437 -0.560928 0.234404 9 1 0 -1.250854 -1.284617 0.831975 10 1 0 -2.549336 -1.090593 -0.381210 11 1 0 -2.349450 0.119569 0.918192 12 8 0 0.978858 0.161965 0.655702 13 8 0 -0.978858 0.161967 -0.655702 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3759502 3.2088504 3.0217615 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 0.000000000000 1.747118054615 0.000000000000 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 0.000000000000 1.747118054615 0.000000000000 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 0.000000000000 1.747118054615 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.000000000000 1.747118054615 0.000000000000 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -0.846553172194 2.932611986376 1.481144276228 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 -0.846553172194 2.932611986376 1.481144276228 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 0.846555334385 2.932615468872 -1.481138789937 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 0.846555334385 2.932615468872 -1.481138789937 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 3.436348960599 -1.059998356382 -0.442961914185 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 C4 Shell 10 SP 3 bf 21 - 24 3.436348960599 -1.059998356382 -0.442961914185 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 C4 Shell 11 SP 1 bf 25 - 28 3.436348960599 -1.059998356382 -0.442961914185 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 3.436348960599 -1.059998356382 -0.442961914185 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 2.363773962827 -2.427576441409 -1.572204295836 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 2.363773962827 -2.427576441409 -1.572204295836 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 15 S 3 bf 37 - 37 4.817551373792 -2.060915732965 0.720380011144 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 4.817551373792 -2.060915732965 0.720380011144 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 17 S 3 bf 39 - 39 4.439811098815 0.225956389911 -1.735133895772 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 18 S 1 bf 40 - 40 4.439811098815 0.225956389911 -1.735133895772 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 19 S 6 bf 41 - 41 -3.436348587638 -1.059999465731 0.442960247722 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 C8 Shell 20 SP 3 bf 42 - 45 -3.436348587638 -1.059999465731 0.442960247722 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 C8 Shell 21 SP 1 bf 46 - 49 -3.436348587638 -1.059999465731 0.442960247722 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 22 D 1 bf 50 - 55 -3.436348587638 -1.059999465731 0.442960247722 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 23 S 3 bf 56 - 56 -2.363770595967 -2.427573461697 1.572204498582 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 -2.363770595967 -2.427573461697 1.572204498582 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 25 S 3 bf 58 - 58 -4.817546143283 -2.060922331880 -0.720382908404 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 -4.817546143283 -2.060922331880 -0.720382908404 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 27 S 3 bf 60 - 60 -4.439817046510 0.225952103680 1.735130474382 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 28 S 1 bf 61 - 61 -4.439817046510 0.225952103680 1.735130474382 0.1612777588D+00 0.1000000000D+01 Atom O12 Shell 29 S 6 bf 62 - 62 1.849773082244 0.306068744287 1.239097987512 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 O12 Shell 30 SP 3 bf 63 - 66 1.849773082244 0.306068744287 1.239097987512 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 O12 Shell 31 SP 1 bf 67 - 70 1.849773082244 0.306068744287 1.239097987512 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O12 Shell 32 D 1 bf 71 - 76 1.849773082244 0.306068744287 1.239097987512 0.8000000000D+00 0.1000000000D+01 Atom O13 Shell 33 S 6 bf 77 - 77 -1.849774458261 0.306072583726 -1.239097484582 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 O13 Shell 34 SP 3 bf 78 - 81 -1.849774458261 0.306072583726 -1.239097484582 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 O13 Shell 35 SP 1 bf 82 - 85 -1.849774458261 0.306072583726 -1.239097484582 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O13 Shell 36 D 1 bf 86 - 91 -1.849774458261 0.306072583726 -1.239097484582 0.8000000000D+00 0.1000000000D+01 There are 91 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7666054997 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -269.552250600 A.U. after 12 cycles Convg = 0.4999D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 91 NOA= 21 NOB= 21 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 42 IRICut= 42 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 42 degrees of freedom in the 1st order CPHF. 39 vectors were produced by pass 0. AX will form 39 AO Fock derivatives at one time. 39 vectors were produced by pass 1. 39 vectors were produced by pass 2. 39 vectors were produced by pass 3. 39 vectors were produced by pass 4. 15 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.00D-15 Conv= 1.00D-12. Inverted reduced A of dimension 213 with in-core refinement. Isotropic polarizability for W= 0.000000 40.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15089 -19.15089 -10.27356 -10.22487 -10.22487 Alpha occ. eigenvalues -- -1.06280 -1.00378 -0.72876 -0.68699 -0.60908 Alpha occ. eigenvalues -- -0.50352 -0.49559 -0.49378 -0.43505 -0.42654 Alpha occ. eigenvalues -- -0.41137 -0.37666 -0.35390 -0.30128 -0.27119 Alpha occ. eigenvalues -- -0.26641 Alpha virt. eigenvalues -- 0.09654 0.12016 0.13783 0.14390 0.14723 Alpha virt. eigenvalues -- 0.15853 0.17090 0.18052 0.19182 0.20038 Alpha virt. eigenvalues -- 0.25092 0.27377 0.50200 0.52240 0.53975 Alpha virt. eigenvalues -- 0.53987 0.54743 0.56265 0.61405 0.67500 Alpha virt. eigenvalues -- 0.79815 0.79932 0.82017 0.83994 0.84652 Alpha virt. eigenvalues -- 0.86190 0.86804 0.91163 0.93139 0.95319 Alpha virt. eigenvalues -- 0.97178 0.99948 1.04889 1.08371 1.15320 Alpha virt. eigenvalues -- 1.25937 1.32060 1.36869 1.42359 1.47891 Alpha virt. eigenvalues -- 1.49499 1.57611 1.60605 1.69291 1.73413 Alpha virt. eigenvalues -- 1.90130 1.95673 2.01209 2.04343 2.06593 Alpha virt. eigenvalues -- 2.08461 2.13654 2.14749 2.16514 2.20145 Alpha virt. eigenvalues -- 2.21775 2.34518 2.41606 2.47450 2.57475 Alpha virt. eigenvalues -- 2.60540 2.67930 2.83426 2.90061 2.94011 Alpha virt. eigenvalues -- 3.86102 3.94155 4.24025 4.24832 4.34711 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.15089 -19.15089 -10.27356 -10.22487 -10.22487 1 1 C 1S 0.00000 0.00001 0.99311 0.00001 0.00002 2 2S 0.00001 0.00034 0.04900 -0.00027 -0.00072 3 2PX -0.00030 0.00001 0.00000 0.00007 -0.00002 4 2PY -0.00001 -0.00030 -0.00091 0.00000 -0.00001 5 2PZ -0.00032 0.00001 0.00000 -0.00018 0.00007 6 3S -0.00004 -0.00236 -0.01598 0.00123 0.00328 7 3PX 0.00093 -0.00002 0.00000 -0.00128 0.00048 8 3PY 0.00001 0.00059 0.00158 -0.00052 -0.00139 9 3PZ 0.00126 -0.00002 0.00000 0.00174 -0.00065 10 4XX 0.00000 0.00023 -0.00863 0.00001 0.00003 11 4YY 0.00000 0.00013 -0.00875 -0.00001 -0.00003 12 4ZZ 0.00000 0.00014 -0.00870 -0.00006 -0.00016 13 4XY 0.00012 0.00000 0.00000 0.00014 -0.00005 14 4XZ 0.00000 0.00019 0.00001 0.00002 0.00005 15 4YZ 0.00012 0.00000 0.00000 0.00001 0.00000 16 2 H 1S -0.00007 0.00010 0.00001 -0.00026 -0.00004 17 2S -0.00017 0.00008 0.00246 -0.00088 0.00022 18 3 H 1S 0.00007 0.00010 0.00001 0.00017 -0.00020 19 2S 0.00017 0.00008 0.00246 0.00081 -0.00041 20 4 C 1S -0.00001 0.00000 -0.00020 -0.41073 0.90400 21 2S -0.00018 0.00015 -0.00055 -0.02034 0.04491 22 2PX 0.00012 -0.00015 0.00006 0.00024 -0.00047 23 2PY -0.00011 0.00014 -0.00005 -0.00023 0.00041 24 2PZ -0.00022 0.00019 0.00014 -0.00018 0.00030 25 3S 0.00130 -0.00120 0.00214 0.00541 -0.01318 26 3PX -0.00022 0.00032 -0.00124 -0.00005 0.00040 27 3PY 0.00017 -0.00035 0.00105 0.00017 -0.00027 28 3PZ 0.00046 -0.00062 -0.00060 -0.00033 0.00053 29 4XX -0.00008 0.00008 0.00003 0.00372 -0.00821 30 4YY -0.00006 0.00008 -0.00004 0.00376 -0.00822 31 4ZZ -0.00012 0.00011 -0.00015 0.00373 -0.00819 32 4XY 0.00007 -0.00007 -0.00012 0.00005 -0.00008 33 4XZ 0.00012 -0.00009 -0.00006 0.00003 -0.00006 34 4YZ -0.00012 0.00007 0.00006 -0.00004 0.00006 35 5 H 1S 0.00003 0.00010 -0.00021 0.00002 -0.00005 36 2S -0.00022 -0.00019 -0.00027 -0.00100 0.00261 37 6 H 1S -0.00010 0.00007 0.00005 0.00011 -0.00016 38 2S -0.00013 0.00008 0.00057 -0.00086 0.00202 39 7 H 1S -0.00005 0.00003 -0.00018 0.00003 -0.00004 40 2S 0.00000 0.00003 -0.00058 -0.00114 0.00257 41 8 C 1S 0.00001 0.00000 -0.00020 0.90399 0.41075 42 2S 0.00019 0.00014 -0.00055 0.04486 0.02045 43 2PX 0.00012 0.00015 -0.00006 0.00049 0.00019 44 2PY 0.00012 0.00013 -0.00005 0.00044 0.00015 45 2PZ -0.00023 -0.00018 -0.00014 -0.00033 -0.00011 46 3S -0.00135 -0.00115 0.00214 -0.01274 -0.00637 47 3PX -0.00023 -0.00031 0.00124 -0.00030 -0.00027 48 3PY -0.00018 -0.00034 0.00105 -0.00030 -0.00009 49 3PZ 0.00048 0.00060 0.00060 -0.00060 -0.00018 50 4XX 0.00008 0.00008 0.00003 -0.00820 -0.00374 51 4YY 0.00007 0.00007 -0.00004 -0.00824 -0.00372 52 4ZZ 0.00012 0.00010 -0.00015 -0.00819 -0.00372 53 4XY 0.00007 0.00007 0.00012 0.00009 0.00003 54 4XZ -0.00013 -0.00008 -0.00006 -0.00007 -0.00003 55 4YZ -0.00012 -0.00006 -0.00006 -0.00007 -0.00002 56 9 H 1S -0.00002 0.00010 -0.00021 -0.00005 -0.00002 57 2S 0.00021 -0.00020 -0.00027 0.00247 0.00131 58 10 H 1S 0.00010 0.00007 0.00005 -0.00019 -0.00005 59 2S 0.00013 0.00008 0.00057 0.00198 0.00096 60 11 H 1S 0.00005 0.00003 -0.00018 -0.00005 -0.00001 61 2S 0.00000 0.00003 -0.00058 0.00255 0.00119 62 12 O 1S -0.68934 0.71438 -0.00013 0.00004 -0.00006 63 2S -0.01792 0.01867 -0.00029 0.00005 0.00007 64 2PX 0.00004 -0.00006 0.00012 0.00001 -0.00007 65 2PY 0.00001 0.00003 -0.00008 0.00001 0.00006 66 2PZ 0.00065 -0.00067 0.00000 0.00005 0.00001 67 3S -0.00869 0.00886 0.00267 -0.00103 0.00050 68 3PX 0.00018 0.00001 -0.00096 0.00039 0.00053 69 3PY -0.00019 -0.00008 0.00047 -0.00019 -0.00029 70 3PZ 0.00010 -0.00020 0.00024 -0.00039 0.00046 71 4XX 0.00566 -0.00589 -0.00035 0.00006 -0.00020 72 4YY 0.00567 -0.00585 -0.00031 0.00007 -0.00008 73 4ZZ 0.00573 -0.00587 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-0.00014 82 3S 0.00004 0.00479 -0.00304 -0.01131 -0.00017 83 3PX 0.00056 0.00305 -0.00253 -0.00874 -0.00293 84 3PY -0.00412 -0.01862 -0.00116 -0.00349 0.00010 85 3PZ -0.00237 -0.01325 0.00046 0.00128 -0.00332 86 4XX -0.00001 -0.00033 0.00010 0.00055 0.00002 87 4YY 0.00003 0.00035 0.00004 0.00027 -0.00001 88 4ZZ 0.00000 -0.00040 0.00000 -0.00003 0.00000 89 4XY 0.00000 0.00000 0.00011 0.00021 0.00000 90 4XZ 0.00000 0.00003 -0.00001 -0.00005 0.00006 91 4YZ 0.00004 -0.00004 0.00000 -0.00003 0.00000 61 62 63 64 65 61 2S 0.17115 62 12 O 1S 0.00000 2.07537 63 2S -0.00002 -0.04132 0.50129 64 2PX -0.00004 0.00000 0.00000 0.64577 65 2PY 0.00000 0.00000 0.00000 0.00000 0.70688 66 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 3S -0.00067 -0.04100 0.44645 0.00000 0.00000 68 3PX -0.00041 0.00000 0.00000 0.19868 0.00000 69 3PY 0.00001 0.00000 0.00000 0.00000 0.22808 70 3PZ 0.00004 0.00000 0.00000 0.00000 0.00000 71 4XX 0.00001 -0.00053 -0.00063 0.00000 0.00000 72 4YY 0.00001 -0.00048 -0.00260 0.00000 0.00000 73 4ZZ 0.00000 -0.00038 -0.00546 0.00000 0.00000 74 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 13 O 1S -0.00005 0.00000 0.00000 0.00000 0.00000 78 2S 0.00045 0.00000 0.00000 0.00000 0.00000 79 2PX -0.00378 0.00000 0.00000 -0.00003 0.00000 80 2PY 0.00012 0.00000 0.00000 0.00000 0.00000 81 2PZ -0.00433 0.00000 0.00000 -0.00001 0.00000 82 3S 0.00786 -0.00001 0.00021 -0.00138 0.00000 83 3PX -0.01496 0.00002 -0.00029 -0.00270 0.00000 84 3PY 0.00053 0.00000 0.00000 0.00000 0.00039 85 3PZ -0.01674 0.00001 -0.00017 -0.00186 0.00000 86 4XX 0.00018 0.00000 0.00000 0.00002 0.00000 87 4YY -0.00033 0.00000 0.00000 0.00000 0.00000 88 4ZZ -0.00050 0.00000 0.00000 0.00000 0.00000 89 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 2PZ 0.67748 67 3S 0.00000 0.77760 68 3PX 0.00000 0.00000 0.25526 69 3PY 0.00000 0.00000 0.00000 0.30258 70 3PZ 0.22317 0.00000 0.00000 0.00000 0.29566 71 4XX 0.00000 -0.00258 0.00000 0.00000 0.00000 72 4YY 0.00000 -0.00460 0.00000 0.00000 0.00000 73 4ZZ 0.00000 -0.01691 0.00000 0.00000 0.00000 74 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 75 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 13 O 1S 0.00000 -0.00001 0.00002 0.00000 0.00001 78 2S 0.00000 0.00021 -0.00029 0.00000 -0.00017 79 2PX -0.00001 -0.00138 -0.00270 0.00000 -0.00186 80 2PY 0.00000 0.00000 0.00000 0.00039 0.00000 81 2PZ 0.00000 -0.00019 -0.00184 0.00000 -0.00019 82 3S -0.00019 0.00321 -0.00797 0.00000 -0.00106 83 3PX -0.00184 -0.00797 -0.01209 0.00000 -0.01043 84 3PY 0.00000 0.00000 0.00000 0.00402 0.00000 85 3PZ -0.00019 -0.00106 -0.01043 0.00000 -0.00045 86 4XX 0.00000 -0.00001 0.00038 0.00000 0.00006 87 4YY 0.00000 0.00001 0.00007 0.00000 -0.00003 88 4ZZ 0.00000 -0.00006 -0.00009 0.00000 0.00002 89 4XY 0.00000 0.00000 0.00000 0.00002 0.00000 90 4XZ 0.00000 -0.00011 -0.00001 0.00000 -0.00003 91 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 71 72 73 74 75 71 4XX 0.00071 72 4YY 0.00007 0.00052 73 4ZZ -0.00001 -0.00001 0.00322 74 4XY 0.00000 0.00000 0.00000 0.00050 75 4XZ 0.00000 0.00000 0.00000 0.00000 0.00138 76 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 13 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 80 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S -0.00001 0.00001 -0.00006 0.00000 -0.00011 83 3PX 0.00038 0.00007 -0.00009 0.00000 -0.00001 84 3PY 0.00000 0.00000 0.00000 0.00002 0.00000 85 3PZ 0.00006 -0.00003 0.00002 0.00000 -0.00003 86 4XX 0.00000 0.00000 0.00000 0.00000 0.00001 87 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 91 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4YZ 0.00136 77 13 O 1S 0.00000 2.07537 78 2S 0.00000 -0.04132 0.50129 79 2PX 0.00000 0.00000 0.00000 0.64577 80 2PY 0.00000 0.00000 0.00000 0.00000 0.70688 81 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 3S 0.00000 -0.04100 0.44645 0.00000 0.00000 83 3PX 0.00000 0.00000 0.00000 0.19868 0.00000 84 3PY 0.00004 0.00000 0.00000 0.00000 0.22808 85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XX 0.00000 -0.00053 -0.00063 0.00000 0.00000 87 4YY 0.00000 -0.00048 -0.00260 0.00000 0.00000 88 4ZZ 0.00000 -0.00038 -0.00546 0.00000 0.00000 89 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 2PZ 0.67748 82 3S 0.00000 0.77760 83 3PX 0.00000 0.00000 0.25526 84 3PY 0.00000 0.00000 0.00000 0.30258 85 3PZ 0.22317 0.00000 0.00000 0.00000 0.29566 86 4XX 0.00000 -0.00258 0.00000 0.00000 0.00000 87 4YY 0.00000 -0.00460 0.00000 0.00000 0.00000 88 4ZZ 0.00000 -0.01691 0.00000 0.00000 0.00000 89 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 90 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4XX 0.00071 87 4YY 0.00007 0.00052 88 4ZZ -0.00001 -0.00001 0.00322 89 4XY 0.00000 0.00000 0.00000 0.00050 90 4XZ 0.00000 0.00000 0.00000 0.00000 0.00138 91 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 91 4YZ 0.00136 Gross orbital populations: 1 1 1 C 1S 1.99206 2 2S 0.70229 3 2PX 0.62519 4 2PY 0.64905 5 2PZ 0.72300 6 3S 0.44352 7 3PX 0.17039 8 3PY 0.19670 9 3PZ 0.23810 10 4XX 0.00425 11 4YY 0.00099 12 4ZZ 0.00339 13 4XY 0.02328 14 4XZ 0.02382 15 4YZ 0.02457 16 2 H 1S 0.54031 17 2S 0.33007 18 3 H 1S 0.54031 19 2S 0.33007 20 4 C 1S 1.99181 21 2S 0.68813 22 2PX 0.68012 23 2PY 0.70219 24 2PZ 0.68671 25 3S 0.57495 26 3PX 0.27217 27 3PY 0.29353 28 3PZ 0.26655 29 4XX 0.00116 30 4YY 0.00132 31 4ZZ 0.00085 32 4XY 0.01423 33 4XZ 0.01716 34 4YZ 0.01752 35 5 H 1S 0.53130 36 2S 0.31570 37 6 H 1S 0.53226 38 2S 0.30951 39 7 H 1S 0.53220 40 2S 0.33540 41 8 C 1S 1.99181 42 2S 0.68813 43 2PX 0.68012 44 2PY 0.70219 45 2PZ 0.68671 46 3S 0.57495 47 3PX 0.27217 48 3PY 0.29353 49 3PZ 0.26655 50 4XX 0.00116 51 4YY 0.00132 52 4ZZ 0.00085 53 4XY 0.01423 54 4XZ 0.01716 55 4YZ 0.01752 56 9 H 1S 0.53130 57 2S 0.31570 58 10 H 1S 0.53226 59 2S 0.30951 60 11 H 1S 0.53220 61 2S 0.33540 62 12 O 1S 1.99238 63 2S 0.89731 64 2PX 0.93731 65 2PY 1.00440 66 2PZ 0.97760 67 3S 0.97797 68 3PX 0.50992 69 3PY 0.56732 70 3PZ 0.57625 71 4XX 0.00327 72 4YY -0.00358 73 4ZZ -0.00534 74 4XY 0.00456 75 4XZ 0.00827 76 4YZ 0.00691 77 13 O 1S 1.99238 78 2S 0.89731 79 2PX 0.93731 80 2PY 1.00440 81 2PZ 0.97760 82 3S 0.97797 83 3PX 0.50992 84 3PY 0.56732 85 3PZ 0.57625 86 4XX 0.00327 87 4YY -0.00358 88 4ZZ -0.00534 89 4XY 0.00456 90 4XZ 0.00827 91 4YZ 0.00691 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.672571 0.371645 0.371645 -0.040979 -0.006725 0.005455 2 H 0.371645 0.621711 -0.043562 0.007582 0.000127 -0.000218 3 H 0.371645 -0.043562 0.621711 -0.009710 -0.001401 -0.000141 4 C -0.040979 0.007582 -0.009710 4.893467 0.367807 0.385179 5 H -0.006725 0.000127 -0.001401 0.367807 0.595538 -0.034394 6 H 0.005455 -0.000218 -0.000141 0.385179 -0.034394 0.551764 7 H -0.007526 -0.000127 0.013553 0.361115 -0.046624 -0.032798 8 C -0.040979 -0.009710 0.007582 -0.000124 0.000089 -0.000042 9 H -0.006725 -0.001401 0.000127 0.000089 -0.001434 -0.000038 10 H 0.005455 -0.000141 -0.000218 -0.000042 -0.000038 -0.000002 11 H -0.007526 0.013553 -0.000127 0.000119 0.000082 0.000003 12 O 0.252152 -0.049032 -0.040046 0.245305 -0.037708 -0.033018 13 O 0.252153 -0.040046 -0.049032 -0.001427 0.011682 0.000023 7 8 9 10 11 12 1 C -0.007526 -0.040979 -0.006725 0.005455 -0.007526 0.252152 2 H -0.000127 -0.009710 -0.001401 -0.000141 0.013553 -0.049032 3 H 0.013553 0.007582 0.000127 -0.000218 -0.000127 -0.040046 4 C 0.361115 -0.000124 0.000089 -0.000042 0.000119 0.245305 5 H -0.046624 0.000089 -0.001434 -0.000038 0.000082 -0.037708 6 H -0.032798 -0.000042 -0.000038 -0.000002 0.000003 -0.033018 7 H 0.618967 0.000119 0.000082 0.000003 -0.000002 -0.038075 8 C 0.000119 4.893467 0.367807 0.385179 0.361115 -0.001427 9 H 0.000082 0.367807 0.595537 -0.034394 -0.046624 0.011682 10 H 0.000003 0.385179 -0.034394 0.551764 -0.032798 0.000023 11 H -0.000002 0.361115 -0.046624 -0.032798 0.618967 -0.001084 12 O -0.038075 -0.001427 0.011682 0.000023 -0.001084 8.205460 13 O -0.001084 0.245305 -0.037708 -0.033018 -0.038075 -0.059678 13 1 C 0.252153 2 H -0.040046 3 H -0.049032 4 C -0.001427 5 H 0.011682 6 H 0.000023 7 H -0.001084 8 C 0.245305 9 H -0.037708 10 H -0.033018 11 H -0.038075 12 O -0.059678 13 O 8.205459 Mulliken atomic charges: 1 1 C 0.179384 2 H 0.129619 3 H 0.129620 4 C -0.208381 5 H 0.152999 6 H 0.158227 7 H 0.132398 8 C -0.208381 9 H 0.152999 10 H 0.158227 11 H 0.132398 12 O -0.454554 13 O -0.454554 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.438623 2 H 0.000000 3 H 0.000000 4 C 0.235242 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.235243 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.454554 13 O -0.454554 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.981736 2 H -0.077209 3 H -0.077209 4 C 0.502950 5 H -0.039592 6 H -0.022184 7 H -0.063812 8 C 0.502950 9 H -0.039592 10 H -0.022184 11 H -0.063812 12 O -0.791021 13 O -0.791022 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.827317 2 H 0.000000 3 H 0.000000 4 C 0.377362 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.377363 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.791021 13 O -0.791022 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 477.0104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2753 Z= 0.0000 Tot= 0.2753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4337 YY= -29.3394 ZZ= -33.5833 XY= 0.0000 XZ= -3.1545 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0184 YY= 1.1128 ZZ= -3.1312 XY= 0.0000 XZ= -3.1545 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.9435 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.1075 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.2432 YYZ= 0.0000 XYZ= -2.0416 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -390.4526 YYYY= -119.7591 ZZZZ= -82.9751 XXXY= 0.0000 XXXZ= 4.7511 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.2514 ZZZY= 0.0000 XXYY= -85.3648 XXZZ= -82.6374 YYZZ= -31.9327 XXYZ= 0.0000 YYXZ= 1.3904 ZZXY= 0.0000 N-N= 1.977666054997D+02 E-N=-1.025712671824D+03 KE= 2.671637985054D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.15089 29.02692 2 (A)--O -19.15089 29.02713 3 (A)--O -10.27356 15.88935 4 (A)--O -10.22487 15.88429 5 (A)--O -10.22487 15.88448 6 (A)--O -1.06280 2.37400 7 (A)--O -1.00378 2.64157 8 (A)--O -0.72876 1.64264 9 (A)--O -0.68699 1.60771 10 (A)--O -0.60908 1.64865 11 (A)--O -0.50352 1.45226 12 (A)--O -0.49559 1.48279 13 (A)--O -0.49378 1.38850 14 (A)--O -0.43505 1.18627 15 (A)--O -0.42654 1.17647 16 (A)--O -0.41137 1.63701 17 (A)--O -0.37666 1.25683 18 (A)--O -0.35390 1.84967 19 (A)--O -0.30128 2.08986 20 (A)--O -0.27119 2.15963 21 (A)--O -0.26641 2.27586 22 (A)--V 0.09654 1.00875 23 (A)--V 0.12016 1.34249 24 (A)--V 0.13783 1.30975 25 (A)--V 0.14390 1.55103 26 (A)--V 0.14723 1.35667 27 (A)--V 0.15853 1.15175 28 (A)--V 0.17090 1.06154 29 (A)--V 0.18052 1.22918 30 (A)--V 0.19182 1.21402 31 (A)--V 0.20038 1.37101 32 (A)--V 0.25092 2.58518 33 (A)--V 0.27377 1.88640 34 (A)--V 0.50200 2.14606 35 (A)--V 0.52240 2.22446 36 (A)--V 0.53975 2.39180 37 (A)--V 0.53987 2.16250 38 (A)--V 0.54743 1.83913 39 (A)--V 0.56265 1.96826 40 (A)--V 0.61405 1.93891 41 (A)--V 0.67500 1.92207 42 (A)--V 0.79815 2.21847 43 (A)--V 0.79932 2.29904 44 (A)--V 0.82017 2.57673 45 (A)--V 0.83994 2.80533 46 (A)--V 0.84652 2.83021 47 (A)--V 0.86190 2.70652 48 (A)--V 0.86804 2.48843 49 (A)--V 0.91163 2.69525 50 (A)--V 0.93139 2.91653 51 (A)--V 0.95319 2.61205 52 (A)--V 0.97178 2.68181 53 (A)--V 0.99948 2.62218 54 (A)--V 1.04889 3.30586 55 (A)--V 1.08371 2.78656 56 (A)--V 1.15320 3.45510 57 (A)--V 1.25937 3.02241 58 (A)--V 1.32060 2.45796 59 (A)--V 1.36869 2.46269 60 (A)--V 1.42359 2.58622 61 (A)--V 1.47891 2.62906 62 (A)--V 1.49499 2.61519 63 (A)--V 1.57611 2.78496 64 (A)--V 1.60605 2.75849 65 (A)--V 1.69291 2.81322 66 (A)--V 1.73413 2.96136 67 (A)--V 1.90130 3.19427 68 (A)--V 1.95673 3.51334 69 (A)--V 2.01209 3.68089 70 (A)--V 2.04343 3.69003 71 (A)--V 2.06593 3.87534 72 (A)--V 2.08461 3.57351 73 (A)--V 2.13654 3.60893 74 (A)--V 2.14749 3.67837 75 (A)--V 2.16514 3.48037 76 (A)--V 2.20145 3.58667 77 (A)--V 2.21775 3.62117 78 (A)--V 2.34518 3.61004 79 (A)--V 2.41606 3.76653 80 (A)--V 2.47450 3.97043 81 (A)--V 2.57475 3.97333 82 (A)--V 2.60540 3.93415 83 (A)--V 2.67930 4.40087 84 (A)--V 2.83426 4.44209 85 (A)--V 2.90061 4.69600 86 (A)--V 2.94011 4.67580 87 (A)--V 3.86102 10.63731 88 (A)--V 3.94155 10.74821 89 (A)--V 4.24025 10.22597 90 (A)--V 4.24832 10.15500 91 (A)--V 4.34711 10.26274 Total kinetic energy from orbitals= 2.671637985054D+02 Exact polarizability: 46.167 0.000 39.144 -1.855 0.000 34.879 Approx polarizability: 53.604 0.000 50.028 -0.681 0.000 50.338 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013866 -0.000000264 0.000009641 2 1 0.000001458 0.000004618 -0.000000415 3 1 0.000000441 -0.000004488 0.000001225 4 6 -0.000001032 -0.000010753 -0.000000648 5 1 -0.000004982 -0.000006679 0.000004638 6 1 -0.000001916 -0.000005228 0.000010914 7 1 -0.000003910 -0.000003663 0.000007111 8 6 -0.000001020 0.000010703 -0.000000588 9 1 0.000002045 0.000006654 -0.000006503 10 1 0.000009130 0.000005197 -0.000006424 11 1 0.000004776 0.000003644 -0.000006577 12 8 -0.000016239 0.000009105 0.000004743 13 8 -0.000002616 -0.000008846 -0.000017117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017117 RMS 0.000007077 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000014( 1) 0.000000( 14) 0.000010( 27) 2 H 0.000001( 2) 0.000005( 15) 0.000000( 28) 3 H 0.000000( 3) -0.000004( 16) 0.000001( 29) 4 C -0.000001( 4) -0.000011( 17) -0.000001( 30) 5 H -0.000005( 5) -0.000007( 18) 0.000005( 31) 6 H -0.000002( 6) -0.000005( 19) 0.000011( 32) 7 H -0.000004( 7) -0.000004( 20) 0.000007( 33) 8 C -0.000001( 8) 0.000011( 21) -0.000001( 34) 9 H 0.000002( 9) 0.000007( 22) -0.000007( 35) 10 H 0.000009( 10) 0.000005( 23) -0.000006( 36) 11 H 0.000005( 11) 0.000004( 24) -0.000007( 37) 12 O -0.000016( 12) 0.000009( 25) 0.000005( 38) 13 O -0.000003( 13) -0.000009( 26) -0.000017( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000017117 RMS 0.000007077 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7666054997 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 197.7666054922 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.552333037 A.U. after 9 cycles Convg = 0.3876D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 91 NOA= 21 NOB= 21 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 40.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15329 -19.14853 -10.27356 -10.22997 -10.21978 Alpha occ. eigenvalues -- -1.06291 -1.00369 -0.72906 -0.68682 -0.60904 Alpha occ. eigenvalues -- -0.50363 -0.49620 -0.49335 -0.43549 -0.42664 Alpha occ. eigenvalues -- -0.41084 -0.37661 -0.35384 -0.30118 -0.27216 Alpha occ. eigenvalues -- -0.26539 Alpha virt. eigenvalues -- 0.09576 0.12037 0.13618 0.14463 0.14703 Alpha virt. eigenvalues -- 0.15772 0.17163 0.18130 0.19190 0.20104 Alpha virt. eigenvalues -- 0.25091 0.27393 0.50152 0.52223 0.53849 Alpha virt. eigenvalues -- 0.54078 0.54767 0.56294 0.61440 0.67502 Alpha virt. eigenvalues -- 0.79609 0.80119 0.81984 0.83904 0.84636 Alpha virt. eigenvalues -- 0.86288 0.86831 0.91171 0.93080 0.95377 Alpha virt. eigenvalues -- 0.97165 0.99977 1.04888 1.08374 1.15323 Alpha virt. eigenvalues -- 1.25937 1.32048 1.36878 1.42358 1.47823 Alpha virt. eigenvalues -- 1.49565 1.57606 1.60612 1.69291 1.73413 Alpha virt. eigenvalues -- 1.90126 1.95677 2.01201 2.04292 2.06634 Alpha virt. eigenvalues -- 2.08463 2.13607 2.14763 2.16543 2.20110 Alpha virt. eigenvalues -- 2.21818 2.34514 2.41605 2.47454 2.57474 Alpha virt. eigenvalues -- 2.60544 2.67927 2.83426 2.90053 2.94021 Alpha virt. eigenvalues -- 3.86094 3.94162 4.23807 4.25046 4.34713 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.672726 0.371869 0.371379 -0.040729 -0.006455 0.005500 2 H 0.371869 0.617650 -0.043562 0.007639 0.000136 -0.000218 3 H 0.371379 -0.043562 0.625803 -0.010194 -0.001380 -0.000137 4 C -0.040729 0.007639 -0.010194 4.891335 0.368851 0.383920 5 H -0.006455 0.000136 -0.001380 0.368851 0.591142 -0.034642 6 H 0.005500 -0.000218 -0.000137 0.383920 -0.034642 0.562017 7 H -0.007449 -0.000134 0.013731 0.358936 -0.046856 -0.034034 8 C -0.041228 -0.009229 0.007528 -0.000124 0.000104 -0.000042 9 H -0.006993 -0.001423 0.000118 0.000074 -0.001434 -0.000039 10 H 0.005409 -0.000145 -0.000218 -0.000042 -0.000036 -0.000002 11 H -0.007595 0.013381 -0.000120 0.000120 0.000082 0.000003 12 O 0.249057 -0.048899 -0.040404 0.246727 -0.037663 -0.033507 13 O 0.255157 -0.039688 -0.049167 -0.001283 0.011834 0.000026 7 8 9 10 11 12 1 C -0.007449 -0.041228 -0.006993 0.005409 -0.007595 0.249057 2 H -0.000134 -0.009229 -0.001423 -0.000145 0.013381 -0.048899 3 H 0.013731 0.007528 0.000118 -0.000218 -0.000120 -0.040404 4 C 0.358936 -0.000124 0.000074 -0.000042 0.000120 0.246727 5 H -0.046856 0.000104 -0.001434 -0.000036 0.000082 -0.037663 6 H -0.034034 -0.000042 -0.000039 -0.000002 0.000003 -0.033507 7 H 0.628681 0.000119 0.000083 0.000002 -0.000002 -0.038527 8 C 0.000119 4.895950 0.366726 0.386311 0.363172 -0.001565 9 H 0.000083 0.366726 0.599965 -0.034146 -0.046396 0.011536 10 H 0.000002 0.386311 -0.034146 0.541703 -0.031583 0.000021 11 H -0.000002 0.363172 -0.046396 -0.031583 0.609418 -0.001071 12 O -0.038527 -0.001565 0.011536 0.000021 -0.001071 8.208936 13 O -0.001098 0.243810 -0.037760 -0.032532 -0.037628 -0.059682 13 1 C 0.255157 2 H -0.039688 3 H -0.049167 4 C -0.001283 5 H 0.011834 6 H 0.000026 7 H -0.001098 8 C 0.243810 9 H -0.037760 10 H -0.032532 11 H -0.037628 12 O -0.059682 13 O 8.202079 Mulliken atomic charges: 1 1 C 0.179351 2 H 0.132625 3 H 0.126621 4 C -0.205227 5 H 0.156316 6 H 0.151156 7 H 0.126548 8 C -0.211531 9 H 0.149689 10 H 0.165257 11 H 0.138221 12 O -0.454958 13 O -0.454067 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.438598 2 H 0.000000 3 H 0.000000 4 C 0.228793 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.241635 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.454958 13 O -0.454067 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.981694 2 H -0.074571 3 H -0.079850 4 C 0.504831 5 H -0.037208 6 H -0.028950 7 H -0.069475 8 C 0.500966 9 H -0.041944 10 H -0.015431 11 H -0.058175 12 O -0.791916 13 O -0.789971 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.827273 2 H 0.000000 3 H 0.000000 4 C 0.369198 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.385416 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.791916 13 O -0.789971 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 477.0120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2218 Y= -0.2753 Z= 0.0089 Tot= 0.3536 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4353 YY= -29.3397 ZZ= -33.5836 XY= 0.0545 XZ= -3.1542 YZ= 0.0597 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0176 YY= 1.1131 ZZ= -3.1307 XY= 0.0545 XZ= -3.1542 YZ= 0.0597 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7928 YYY= 1.9439 ZZZ= 0.0453 XYY= -0.2647 XXY= -5.1066 XXZ= 0.0753 XZZ= -0.2248 YZZ= 0.2432 YYZ= -0.0037 XYZ= -2.0410 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -390.4734 YYYY= -119.7611 ZZZZ= -82.9764 XXXY= 0.9495 XXXZ= 4.7521 YYYX= 0.1272 YYYZ= 0.1711 ZZZX= 2.2525 ZZZY= 0.1136 XXYY= -85.3683 XXZZ= -82.6404 YYZZ= -31.9334 XXYZ= 0.2130 YYXZ= 1.3903 ZZXY= 0.0097 N-N= 1.977666054922D+02 E-N=-1.025712464601D+03 KE= 2.671638139575D+02 Exact polarizability: 46.173 -0.030 39.146 -1.855 -0.054 34.879 Approx polarizability: 53.613 -0.026 50.031 -0.682 -0.030 50.341 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002657374 0.000020247 -0.001036727 2 1 0.000157016 -0.000083255 -0.000001245 3 1 0.000172417 0.000086201 -0.000000170 4 6 -0.001130254 0.000307597 0.000586269 5 1 0.000038495 0.000062432 -0.000035204 6 1 0.000125092 -0.000176184 0.000151692 7 1 0.000095710 0.000145374 -0.000258508 8 6 -0.001144370 -0.000312237 0.000580994 9 1 0.000041147 -0.000066489 -0.000052528 10 1 0.000104105 0.000179251 0.000123010 11 1 0.000079846 -0.000138905 -0.000270452 12 8 0.002048062 -0.000813006 0.000119901 13 8 0.002070108 0.000788975 0.000092969 ------------------------------------------------------------------- Cartesian Forces: Max 0.002657374 RMS 0.000747502 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7666054997 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 197.7666055072 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.552333037 A.U. after 9 cycles Convg = 0.3876D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 91 NOA= 21 NOB= 21 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 3.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 40.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15329 -19.14853 -10.27356 -10.22997 -10.21978 Alpha occ. eigenvalues -- -1.06291 -1.00369 -0.72906 -0.68682 -0.60904 Alpha occ. eigenvalues -- -0.50363 -0.49620 -0.49335 -0.43549 -0.42664 Alpha occ. eigenvalues -- -0.41084 -0.37661 -0.35384 -0.30118 -0.27216 Alpha occ. eigenvalues -- -0.26539 Alpha virt. eigenvalues -- 0.09576 0.12037 0.13618 0.14463 0.14703 Alpha virt. eigenvalues -- 0.15772 0.17163 0.18130 0.19190 0.20104 Alpha virt. eigenvalues -- 0.25091 0.27393 0.50152 0.52223 0.53849 Alpha virt. eigenvalues -- 0.54078 0.54767 0.56294 0.61440 0.67502 Alpha virt. eigenvalues -- 0.79609 0.80119 0.81984 0.83904 0.84636 Alpha virt. eigenvalues -- 0.86288 0.86831 0.91171 0.93080 0.95377 Alpha virt. eigenvalues -- 0.97165 0.99977 1.04888 1.08374 1.15323 Alpha virt. eigenvalues -- 1.25937 1.32048 1.36878 1.42358 1.47823 Alpha virt. eigenvalues -- 1.49565 1.57606 1.60612 1.69291 1.73413 Alpha virt. eigenvalues -- 1.90126 1.95677 2.01201 2.04292 2.06634 Alpha virt. eigenvalues -- 2.08463 2.13607 2.14763 2.16543 2.20110 Alpha virt. eigenvalues -- 2.21818 2.34514 2.41605 2.47454 2.57474 Alpha virt. eigenvalues -- 2.60544 2.67927 2.83426 2.90053 2.94021 Alpha virt. eigenvalues -- 3.86094 3.94162 4.23807 4.25046 4.34713 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.672726 0.371379 0.371869 -0.041228 -0.006992 0.005409 2 H 0.371379 0.625804 -0.043562 0.007528 0.000118 -0.000218 3 H 0.371869 -0.043562 0.617649 -0.009229 -0.001423 -0.000145 4 C -0.041228 0.007528 -0.009229 4.895950 0.366726 0.386311 5 H -0.006992 0.000118 -0.001423 0.366726 0.599965 -0.034146 6 H 0.005409 -0.000218 -0.000145 0.386311 -0.034146 0.541703 7 H -0.007595 -0.000120 0.013381 0.363172 -0.046396 -0.031583 8 C -0.040729 -0.010194 0.007638 -0.000124 0.000074 -0.000042 9 H -0.006455 -0.001380 0.000136 0.000104 -0.001434 -0.000036 10 H 0.005500 -0.000137 -0.000218 -0.000042 -0.000039 -0.000002 11 H -0.007449 0.013731 -0.000134 0.000119 0.000083 0.000002 12 O 0.255157 -0.049167 -0.039688 0.243810 -0.037760 -0.032532 13 O 0.249057 -0.040404 -0.048899 -0.001565 0.011536 0.000021 7 8 9 10 11 12 1 C -0.007595 -0.040729 -0.006455 0.005500 -0.007449 0.255157 2 H -0.000120 -0.010194 -0.001380 -0.000137 0.013731 -0.049167 3 H 0.013381 0.007638 0.000136 -0.000218 -0.000134 -0.039688 4 C 0.363172 -0.000124 0.000104 -0.000042 0.000119 0.243810 5 H -0.046396 0.000074 -0.001434 -0.000039 0.000083 -0.037760 6 H -0.031583 -0.000042 -0.000036 -0.000002 0.000002 -0.032532 7 H 0.609418 0.000120 0.000082 0.000003 -0.000002 -0.037628 8 C 0.000120 4.891335 0.368851 0.383920 0.358936 -0.001283 9 H 0.000082 0.368851 0.591141 -0.034642 -0.046856 0.011834 10 H 0.000003 0.383920 -0.034642 0.562017 -0.034034 0.000026 11 H -0.000002 0.358936 -0.046856 -0.034034 0.628681 -0.001098 12 O -0.037628 -0.001283 0.011834 0.000026 -0.001098 8.202079 13 O -0.001071 0.246727 -0.037663 -0.033507 -0.038527 -0.059682 13 1 C 0.249057 2 H -0.040404 3 H -0.048899 4 C -0.001565 5 H 0.011536 6 H 0.000021 7 H -0.001071 8 C 0.246727 9 H -0.037663 10 H -0.033507 11 H -0.038527 12 O -0.059682 13 O 8.208935 Mulliken atomic charges: 1 1 C 0.179351 2 H 0.126621 3 H 0.132626 4 C -0.211531 5 H 0.149688 6 H 0.165257 7 H 0.138220 8 C -0.205227 9 H 0.156316 10 H 0.151156 11 H 0.126548 12 O -0.454067 13 O -0.454958 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.438598 2 H 0.000000 3 H 0.000000 4 C 0.241634 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.228793 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.454067 13 O -0.454958 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.981694 2 H -0.079851 3 H -0.074570 4 C 0.500966 5 H -0.041945 6 H -0.015431 7 H -0.058175 8 C 0.504831 9 H -0.037207 10 H -0.028949 11 H -0.069475 12 O -0.789971 13 O -0.791917 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.827273 2 H 0.000000 3 H 0.000000 4 C 0.385416 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.369199 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.789971 13 O -0.791917 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 477.0120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2218 Y= -0.2753 Z= -0.0089 Tot= 0.3536 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4353 YY= -29.3397 ZZ= -33.5836 XY= -0.0545 XZ= -3.1542 YZ= -0.0597 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0176 YY= 1.1131 ZZ= -3.1307 XY= -0.0545 XZ= -3.1542 YZ= -0.0597 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7928 YYY= 1.9439 ZZZ= -0.0453 XYY= 0.2647 XXY= -5.1066 XXZ= -0.0752 XZZ= 0.2248 YZZ= 0.2432 YYZ= 0.0037 XYZ= -2.0410 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -390.4734 YYYY= -119.7611 ZZZZ= -82.9764 XXXY= -0.9495 XXXZ= 4.7521 YYYX= -0.1271 YYYZ= -0.1711 ZZZX= 2.2525 ZZZY= -0.1136 XXYY= -85.3683 XXZZ= -82.6404 YYZZ= -31.9334 XXYZ= -0.2130 YYXZ= 1.3903 ZZXY= -0.0097 N-N= 1.977666055072D+02 E-N=-1.025712464620D+03 KE= 2.671638139505D+02 Exact polarizability: 46.173 0.030 39.146 -1.855 0.054 34.879 Approx polarizability: 53.613 0.026 50.031 -0.682 0.030 50.341 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002657216 0.000020245 0.001038290 2 1 -0.000172390 0.000086186 -0.000000183 3 1 -0.000156989 -0.000083240 0.000000891 4 6 0.001144392 -0.000312283 -0.000580925 5 1 -0.000041122 -0.000066478 0.000052533 6 1 -0.000104051 0.000179178 -0.000123051 7 1 -0.000079823 -0.000138933 0.000270449 8 6 0.001130277 0.000307647 -0.000586201 9 1 -0.000038470 0.000062421 0.000035208 10 1 -0.000125035 -0.000176112 -0.000151731 11 1 -0.000095690 0.000145402 0.000258507 12 8 -0.002070178 0.000789146 -0.000093427 13 8 -0.002048136 -0.000813180 -0.000120361 ------------------------------------------------------------------- Cartesian Forces: Max 0.002657216 RMS 0.000747565 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7666054997 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 197.7666054997 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.552525203 A.U. after 8 cycles Convg = 0.7596D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 91 NOA= 21 NOB= 21 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.88D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 40.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15121 -19.15121 -10.27570 -10.22341 -10.22341 Alpha occ. eigenvalues -- -1.06323 -1.00401 -0.72874 -0.68603 -0.60934 Alpha occ. eigenvalues -- -0.50387 -0.49573 -0.49408 -0.43413 -0.42520 Alpha occ. eigenvalues -- -0.41114 -0.37649 -0.35325 -0.30193 -0.27130 Alpha occ. eigenvalues -- -0.26652 Alpha virt. eigenvalues -- 0.09682 0.11916 0.14027 0.14460 0.14628 Alpha virt. eigenvalues -- 0.15846 0.17347 0.17975 0.19222 0.20191 Alpha virt. eigenvalues -- 0.25022 0.27273 0.50280 0.52065 0.54013 Alpha virt. eigenvalues -- 0.54079 0.54761 0.56368 0.61554 0.67408 Alpha virt. eigenvalues -- 0.79853 0.79935 0.81859 0.84110 0.84613 Alpha virt. eigenvalues -- 0.86366 0.86867 0.91037 0.93203 0.95470 Alpha virt. eigenvalues -- 0.97227 1.00028 1.04888 1.08365 1.15306 Alpha virt. eigenvalues -- 1.25918 1.32085 1.36853 1.42284 1.47950 Alpha virt. eigenvalues -- 1.49543 1.57610 1.60634 1.69190 1.73369 Alpha virt. eigenvalues -- 1.90131 1.95652 2.01139 2.04342 2.06678 Alpha virt. eigenvalues -- 2.08486 2.13650 2.14769 2.16528 2.20206 Alpha virt. eigenvalues -- 2.21826 2.34551 2.41665 2.47456 2.57431 Alpha virt. eigenvalues -- 2.60474 2.67913 2.83405 2.90013 2.93945 Alpha virt. eigenvalues -- 3.86057 3.94127 4.24130 4.24971 4.34547 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.669448 0.369432 0.369432 -0.041041 -0.006614 0.005434 2 H 0.369432 0.632334 -0.045070 0.007626 0.000128 -0.000219 3 H 0.369432 -0.045070 0.632333 -0.009772 -0.001416 -0.000145 4 C -0.041041 0.007626 -0.009772 4.895495 0.369776 0.385889 5 H -0.006614 0.000128 -0.001416 0.369776 0.585528 -0.033224 6 H 0.005434 -0.000219 -0.000145 0.385889 -0.033224 0.545042 7 H -0.008000 -0.000124 0.013847 0.359362 -0.046421 -0.032936 8 C -0.041041 -0.009772 0.007626 -0.000122 0.000084 -0.000042 9 H -0.006614 -0.001416 0.000128 0.000084 -0.001379 -0.000037 10 H 0.005434 -0.000145 -0.000219 -0.000042 -0.000037 -0.000002 11 H -0.008000 0.013847 -0.000124 0.000116 0.000081 0.000003 12 O 0.254303 -0.049475 -0.040348 0.244296 -0.037325 -0.032720 13 O 0.254303 -0.040348 -0.049475 -0.001338 0.011520 0.000022 7 8 9 10 11 12 1 C -0.008000 -0.041041 -0.006614 0.005434 -0.008000 0.254303 2 H -0.000124 -0.009772 -0.001416 -0.000145 0.013847 -0.049475 3 H 0.013847 0.007626 0.000128 -0.000219 -0.000124 -0.040348 4 C 0.359362 -0.000122 0.000084 -0.000042 0.000116 0.244296 5 H -0.046421 0.000084 -0.001379 -0.000037 0.000081 -0.037325 6 H -0.032936 -0.000042 -0.000037 -0.000002 0.000003 -0.032720 7 H 0.625798 0.000116 0.000081 0.000003 -0.000002 -0.038297 8 C 0.000116 4.895495 0.369776 0.385889 0.359362 -0.001338 9 H 0.000081 0.369776 0.585527 -0.033224 -0.046421 0.011520 10 H 0.000003 0.385889 -0.033224 0.545042 -0.032936 0.000022 11 H -0.000002 0.359362 -0.046421 -0.032936 0.625798 -0.001085 12 O -0.038297 -0.001338 0.011520 0.000022 -0.001085 8.205180 13 O -0.001085 0.244296 -0.037325 -0.032720 -0.038297 -0.060206 13 1 C 0.254303 2 H -0.040348 3 H -0.049475 4 C -0.001338 5 H 0.011520 6 H 0.000022 7 H -0.001085 8 C 0.244296 9 H -0.037325 10 H -0.032720 11 H -0.038297 12 O -0.060206 13 O 8.205179 Mulliken atomic charges: 1 1 C 0.183523 2 H 0.123203 3 H 0.123203 4 C -0.210329 5 H 0.159299 6 H 0.162935 7 H 0.127657 8 C -0.210330 9 H 0.159299 10 H 0.162936 11 H 0.127657 12 O -0.454527 13 O -0.454527 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.429929 2 H 0.000000 3 H 0.000000 4 C 0.239562 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.239563 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.454527 13 O -0.454527 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.985853 2 H -0.083287 3 H -0.083287 4 C 0.501977 5 H -0.034075 6 H -0.017729 7 H -0.067462 8 C 0.501977 9 H -0.034074 10 H -0.017729 11 H -0.067462 12 O -0.792351 13 O -0.792352 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.819278 2 H 0.000000 3 H 0.000000 4 C 0.382712 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.382713 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.792351 13 O -0.792352 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 476.9707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4634 Z= 0.0000 Tot= 0.4634 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.3703 YY= -29.3312 ZZ= -33.6016 XY= 0.0000 XZ= -3.0956 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0641 YY= 1.1031 ZZ= -3.1672 XY= 0.0000 XZ= -3.0956 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.3276 ZZZ= 0.0000 XYY= 0.0000 XXY= -5.6326 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0390 YYZ= 0.0000 XYZ= -1.9785 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -389.8167 YYYY= -119.8738 ZZZZ= -83.0474 XXXY= 0.0000 XXXZ= 5.2592 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.3679 ZZZY= 0.0000 XXYY= -84.9210 XXZZ= -82.6667 YYZZ= -31.9572 XXYZ= 0.0000 YYXZ= 1.4248 ZZXY= 0.0000 N-N= 1.977666054997D+02 E-N=-1.025716944477D+03 KE= 2.671637302935D+02 Exact polarizability: 46.139 0.000 39.162 -1.908 0.000 34.895 Approx polarizability: 53.581 0.000 50.055 -0.722 0.000 50.371 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000080 -0.001754424 0.000000780 2 1 -0.000160528 0.000134729 0.000250005 3 1 0.000160555 0.000134743 -0.000250358 4 6 0.000226862 -0.000876944 -0.000268506 5 1 0.000151035 0.000120000 0.000194902 6 1 -0.000160333 -0.000011392 -0.000082252 7 1 0.000038035 0.000165046 -0.000063005 8 6 -0.000226840 -0.000876897 0.000268573 9 1 -0.000151011 0.000119987 -0.000194897 10 1 0.000160389 -0.000011319 0.000082212 11 1 -0.000038014 0.000165073 0.000063003 12 8 -0.000489469 0.001345785 0.000089439 13 8 0.000489398 0.001345613 -0.000089897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001754424 RMS 0.000492874 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7666054997 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 197.7666054997 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.552115785 A.U. after 8 cycles Convg = 0.5851D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 91 NOA= 21 NOB= 21 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 33 with in-core refinement. Isotropic polarizability for W= 0.000000 40.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15060 -19.15060 -10.27143 -10.22635 -10.22635 Alpha occ. eigenvalues -- -1.06239 -1.00356 -0.72882 -0.68797 -0.60884 Alpha occ. eigenvalues -- -0.50324 -0.49545 -0.49353 -0.43600 -0.42790 Alpha occ. eigenvalues -- -0.41158 -0.37683 -0.35453 -0.30062 -0.27109 Alpha occ. eigenvalues -- -0.26632 Alpha virt. eigenvalues -- 0.09592 0.12104 0.13527 0.14310 0.14806 Alpha virt. eigenvalues -- 0.15807 0.16849 0.18151 0.19174 0.19927 Alpha virt. eigenvalues -- 0.25163 0.27485 0.50111 0.52403 0.53866 Alpha virt. eigenvalues -- 0.53963 0.54734 0.56162 0.61260 0.67593 Alpha virt. eigenvalues -- 0.79773 0.79910 0.82176 0.83865 0.84692 Alpha virt. eigenvalues -- 0.86015 0.86750 0.91284 0.93084 0.95171 Alpha virt. eigenvalues -- 0.97130 0.99875 1.04889 1.08379 1.15332 Alpha virt. eigenvalues -- 1.25954 1.32035 1.36882 1.42433 1.47831 Alpha virt. eigenvalues -- 1.49455 1.57612 1.60576 1.69392 1.73456 Alpha virt. eigenvalues -- 1.90128 1.95692 2.01275 2.04337 2.06506 Alpha virt. eigenvalues -- 2.08436 2.13652 2.14730 2.16501 2.20083 Alpha virt. eigenvalues -- 2.21725 2.34484 2.41546 2.47442 2.57520 Alpha virt. eigenvalues -- 2.60606 2.67945 2.83446 2.90107 2.94077 Alpha virt. eigenvalues -- 3.86146 3.94182 4.23916 4.24691 4.34876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.676038 0.373719 0.373719 -0.040915 -0.006835 0.005475 2 H 0.373719 0.611289 -0.042081 0.007538 0.000126 -0.000217 3 H 0.373719 -0.042081 0.611289 -0.009647 -0.001386 -0.000137 4 C -0.040915 0.007538 -0.009647 4.891682 0.365716 0.384423 5 H -0.006835 0.000126 -0.001386 0.365716 0.605718 -0.035583 6 H 0.005475 -0.000217 -0.000137 0.384423 -0.035583 0.558562 7 H -0.007060 -0.000130 0.013266 0.362811 -0.046826 -0.032659 8 C -0.040915 -0.009647 0.007538 -0.000126 0.000095 -0.000042 9 H -0.006835 -0.001386 0.000126 0.000095 -0.001490 -0.000038 10 H 0.005475 -0.000137 -0.000217 -0.000042 -0.000038 -0.000002 11 H -0.007060 0.013266 -0.000130 0.000122 0.000084 0.000003 12 O 0.249964 -0.048590 -0.039743 0.246280 -0.038093 -0.033317 13 O 0.249964 -0.039743 -0.048590 -0.001520 0.011845 0.000025 7 8 9 10 11 12 1 C -0.007060 -0.040915 -0.006835 0.005475 -0.007060 0.249964 2 H -0.000130 -0.009647 -0.001386 -0.000137 0.013266 -0.048590 3 H 0.013266 0.007538 0.000126 -0.000217 -0.000130 -0.039743 4 C 0.362811 -0.000126 0.000095 -0.000042 0.000122 0.246280 5 H -0.046826 0.000095 -0.001490 -0.000038 0.000084 -0.038093 6 H -0.032659 -0.000042 -0.000038 -0.000002 0.000003 -0.033317 7 H 0.612184 0.000122 0.000084 0.000003 -0.000002 -0.037852 8 C 0.000122 4.891682 0.365716 0.384423 0.362811 -0.001520 9 H 0.000084 0.365716 0.605717 -0.035583 -0.046826 0.011845 10 H 0.000003 0.384423 -0.035583 0.558562 -0.032659 0.000025 11 H -0.000002 0.362811 -0.046826 -0.032659 0.612184 -0.001084 12 O -0.037852 -0.001520 0.011845 0.000025 -0.001084 8.205759 13 O -0.001084 0.246281 -0.038093 -0.033317 -0.037852 -0.059144 13 1 C 0.249964 2 H -0.039743 3 H -0.048590 4 C -0.001520 5 H 0.011845 6 H 0.000025 7 H -0.001084 8 C 0.246281 9 H -0.038093 10 H -0.033317 11 H -0.037852 12 O -0.059144 13 O 8.205758 Mulliken atomic charges: 1 1 C 0.175264 2 H 0.135993 3 H 0.135994 4 C -0.206417 5 H 0.146668 6 H 0.153509 7 H 0.137143 8 C -0.206417 9 H 0.146668 10 H 0.153509 11 H 0.137144 12 O -0.454530 13 O -0.454530 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.447251 2 H 0.000000 3 H 0.000000 4 C 0.230904 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.230904 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.454530 13 O -0.454530 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.977649 2 H -0.071189 3 H -0.071188 4 C 0.503850 5 H -0.045144 6 H -0.026619 7 H -0.060146 8 C 0.503850 9 H -0.045143 10 H -0.026619 11 H -0.060146 12 O -0.789577 13 O -0.789578 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.835272 2 H 0.000000 3 H 0.000000 4 C 0.371942 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.371942 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.789577 13 O -0.789578 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 477.0522 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0873 Z= 0.0000 Tot= 0.0873 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4975 YY= -29.3494 ZZ= -33.5657 XY= 0.0000 XZ= -3.2129 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9734 YY= 1.1215 ZZ= -3.0948 XY= 0.0000 XZ= -3.2129 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.5588 ZZZ= 0.0000 XYY= 0.0000 XXY= -4.5820 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.4471 YYZ= 0.0000 XYZ= -2.1043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -391.0967 YYYY= -119.6566 ZZZZ= -82.9060 XXXY= 0.0000 XXXZ= 4.2433 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.1366 ZZZY= 0.0000 XXYY= -85.8129 XXZZ= -82.6102 YYZZ= -31.9119 XXYZ= 0.0000 YYXZ= 1.3576 ZZXY= 0.0000 N-N= 1.977666054997D+02 E-N=-1.025707972554D+03 KE= 2.671638478571D+02 Exact polarizability: 46.199 0.000 39.131 -1.801 0.000 34.863 Approx polarizability: 53.631 0.000 50.009 -0.639 0.000 50.311 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000078 0.001778781 0.000000784 2 1 0.000149368 -0.000115714 -0.000248222 3 1 -0.000149341 -0.000115698 0.000247867 4 6 -0.000207162 0.000876829 0.000280880 5 1 -0.000147163 -0.000140282 -0.000183221 6 1 0.000164318 0.000008921 0.000107940 7 1 -0.000037763 -0.000153138 0.000078853 8 6 0.000207184 0.000876877 -0.000280811 9 1 0.000147188 -0.000140292 0.000183225 10 1 -0.000164262 0.000008992 -0.000107981 11 1 0.000037784 -0.000153109 -0.000078855 12 8 0.000459569 -0.001365997 -0.000073300 13 8 -0.000459642 -0.001366171 0.000072840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001778781 RMS 0.000496005 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7666054997 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 197.7666054872 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.552312878 A.U. after 8 cycles Convg = 0.7844D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 91 NOA= 21 NOB= 21 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 40.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15128 -19.15052 -10.27357 -10.22569 -10.22406 Alpha occ. eigenvalues -- -1.06281 -1.00378 -0.72877 -0.68700 -0.60908 Alpha occ. eigenvalues -- -0.50354 -0.49560 -0.49378 -0.43510 -0.42652 Alpha occ. eigenvalues -- -0.41138 -0.37666 -0.35390 -0.30128 -0.27120 Alpha occ. eigenvalues -- -0.26642 Alpha virt. eigenvalues -- 0.09644 0.12015 0.13751 0.14410 0.14717 Alpha virt. eigenvalues -- 0.15860 0.17093 0.18035 0.19198 0.20052 Alpha virt. eigenvalues -- 0.25092 0.27377 0.50199 0.52238 0.53935 Alpha virt. eigenvalues -- 0.54023 0.54746 0.56265 0.61405 0.67500 Alpha virt. eigenvalues -- 0.79796 0.79949 0.82007 0.83993 0.84656 Alpha virt. eigenvalues -- 0.86191 0.86803 0.91167 0.93133 0.95317 Alpha virt. eigenvalues -- 0.97182 0.99952 1.04888 1.08370 1.15320 Alpha virt. eigenvalues -- 1.25936 1.32060 1.36869 1.42358 1.47891 Alpha virt. eigenvalues -- 1.49499 1.57611 1.60605 1.69290 1.73414 Alpha virt. eigenvalues -- 1.90130 1.95673 2.01208 2.04342 2.06592 Alpha virt. eigenvalues -- 2.08461 2.13651 2.14750 2.16513 2.20143 Alpha virt. eigenvalues -- 2.21775 2.34518 2.41605 2.47449 2.57475 Alpha virt. eigenvalues -- 2.60540 2.67929 2.83426 2.90060 2.94011 Alpha virt. eigenvalues -- 3.86101 3.94155 4.24018 4.24838 4.34710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.672666 0.369427 0.373757 -0.041075 -0.006566 0.005450 2 H 0.369427 0.630988 -0.043559 0.007584 0.000134 -0.000227 3 H 0.373757 -0.043559 0.612568 -0.009273 -0.001375 -0.000138 4 C -0.041075 0.007584 -0.009273 4.894303 0.369228 0.383720 5 H -0.006566 0.000134 -0.001375 0.369228 0.587932 -0.034459 6 H 0.005450 -0.000227 -0.000138 0.383720 -0.034459 0.558740 7 H -0.007202 -0.000124 0.013207 0.363083 -0.045350 -0.032836 8 C -0.040865 -0.010159 0.007579 -0.000124 0.000091 -0.000042 9 H -0.006886 -0.001427 0.000120 0.000087 -0.001434 -0.000037 10 H 0.005458 -0.000145 -0.000209 -0.000042 -0.000038 -0.000002 11 H -0.007858 0.013907 -0.000130 0.000120 0.000083 0.000003 12 O 0.251159 -0.049653 -0.039843 0.244036 -0.037561 -0.033343 13 O 0.253132 -0.040244 -0.048416 -0.001366 0.011549 0.000022 7 8 9 10 11 12 1 C -0.007202 -0.040865 -0.006886 0.005458 -0.007858 0.251159 2 H -0.000124 -0.010159 -0.001427 -0.000145 0.013907 -0.049653 3 H 0.013207 0.007579 0.000120 -0.000209 -0.000130 -0.039843 4 C 0.363083 -0.000124 0.000087 -0.000042 0.000120 0.244036 5 H -0.045350 0.000091 -0.001434 -0.000038 0.000083 -0.037561 6 H -0.032836 -0.000042 -0.000037 -0.000002 0.000003 -0.033343 7 H 0.609966 0.000119 0.000082 0.000003 -0.000002 -0.037909 8 C 0.000119 4.892867 0.366323 0.386573 0.359055 -0.001490 9 H 0.000082 0.366323 0.603232 -0.034327 -0.047916 0.011815 10 H 0.000003 0.386573 -0.034327 0.544860 -0.032757 0.000024 11 H -0.000002 0.359055 -0.047916 -0.032757 0.628089 -0.001095 12 O -0.037909 -0.001490 0.011815 0.000024 -0.001095 8.212836 13 O -0.001073 0.246531 -0.037852 -0.032695 -0.038236 -0.059676 13 1 C 0.253132 2 H -0.040244 3 H -0.048416 4 C -0.001366 5 H 0.011549 6 H 0.000022 7 H -0.001073 8 C 0.246531 9 H -0.037852 10 H -0.032695 11 H -0.038236 12 O -0.059676 13 O 8.198108 Mulliken atomic charges: 1 1 C 0.179404 2 H 0.123499 3 H 0.135713 4 C -0.210281 5 H 0.157764 6 H 0.153148 7 H 0.138037 8 C -0.206457 9 H 0.148220 10 H 0.163296 11 H 0.126739 12 O -0.459299 13 O -0.449784 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.438616 2 H 0.000000 3 H 0.000000 4 C 0.238668 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.231799 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.459299 13 O -0.449784 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.981768 2 H -0.082312 3 H -0.072148 4 C 0.501674 5 H -0.035528 6 H -0.026297 7 H -0.058803 8 C 0.504174 9 H -0.043669 10 H -0.018049 11 H -0.068834 12 O -0.796001 13 O -0.785976 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.827308 2 H 0.000000 3 H 0.000000 4 C 0.381046 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.373623 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.796001 13 O -0.785976 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 477.0115 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0089 Y= -0.2754 Z= -0.1675 Tot= 0.3224 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4343 YY= -29.3399 ZZ= -33.5837 XY= 0.0661 XZ= -3.1541 YZ= -0.0066 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0183 YY= 1.1128 ZZ= -3.1311 XY= 0.0661 XZ= -3.1541 YZ= -0.0066 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0168 YYY= 1.9433 ZZZ= -0.3337 XYY= 0.0215 XXY= -5.1075 XXZ= -0.5140 XZZ= 0.1097 YZZ= 0.2430 YYZ= -0.2428 XYZ= -2.0413 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -390.4606 YYYY= -119.7623 ZZZZ= -82.9770 XXXY= 0.5978 XXXZ= 4.7527 YYYX= 0.1677 YYYZ= -0.0479 ZZZX= 2.2526 ZZZY= -0.0338 XXYY= -85.3665 XXZZ= -82.6395 YYZZ= -31.9340 XXYZ= 0.1437 YYXZ= 1.3909 ZZXY= 0.0408 N-N= 1.977666054872D+02 E-N=-1.025712477727D+03 KE= 2.671637837034D+02 Exact polarizability: 46.168 -0.054 39.145 -1.855 0.016 34.879 Approx polarizability: 53.605 -0.051 50.030 -0.681 0.024 50.340 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000156373 0.000012658 -0.001140774 2 1 -0.000145494 0.000121619 0.000151651 3 1 -0.000136339 -0.000114513 0.000143700 4 6 0.000301351 -0.000162319 -0.000830824 5 1 0.000111680 0.000136350 0.000057964 6 1 0.000091481 -0.000064685 0.000038372 7 1 -0.000118627 -0.000191585 0.000117046 8 6 0.000285143 0.000160692 -0.000843014 9 1 0.000106523 -0.000143513 0.000051175 10 1 0.000088566 0.000071758 0.000004198 11 1 -0.000121724 0.000195279 0.000112794 12 8 -0.000166384 0.000057583 0.001083077 13 8 -0.000139803 -0.000079324 0.001054635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140774 RMS 0.000379974 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. 91 basis functions, 172 primitive gaussians, 91 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7666054997 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 91 RedAO= T NBF= 91 NBsUse= 91 1.00D-06 NBFU= 91 The nuclear repulsion energy is now 197.7666055122 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -269.552312875 A.U. after 8 cycles Convg = 0.7844D-08 -V/T = 2.0089 S**2 = 0.0000 Range of M.O.s used for correlation: 1 91 NBasis= 91 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 91 NOA= 21 NOB= 21 NVA= 70 NVB= 70 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 2 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 4.58D-16 Conv= 1.00D-12. Inverted reduced A of dimension 32 with in-core refinement. Isotropic polarizability for W= 0.000000 40.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.15128 -19.15052 -10.27357 -10.22569 -10.22406 Alpha occ. eigenvalues -- -1.06281 -1.00378 -0.72877 -0.68700 -0.60908 Alpha occ. eigenvalues -- -0.50354 -0.49560 -0.49378 -0.43510 -0.42652 Alpha occ. eigenvalues -- -0.41138 -0.37666 -0.35390 -0.30128 -0.27120 Alpha occ. eigenvalues -- -0.26642 Alpha virt. eigenvalues -- 0.09644 0.12015 0.13751 0.14410 0.14717 Alpha virt. eigenvalues -- 0.15860 0.17093 0.18035 0.19198 0.20052 Alpha virt. eigenvalues -- 0.25092 0.27377 0.50199 0.52238 0.53935 Alpha virt. eigenvalues -- 0.54023 0.54746 0.56265 0.61405 0.67500 Alpha virt. eigenvalues -- 0.79796 0.79949 0.82007 0.83993 0.84656 Alpha virt. eigenvalues -- 0.86191 0.86803 0.91167 0.93133 0.95317 Alpha virt. eigenvalues -- 0.97182 0.99952 1.04888 1.08370 1.15320 Alpha virt. eigenvalues -- 1.25936 1.32060 1.36869 1.42358 1.47891 Alpha virt. eigenvalues -- 1.49499 1.57611 1.60605 1.69290 1.73414 Alpha virt. eigenvalues -- 1.90130 1.95673 2.01208 2.04342 2.06592 Alpha virt. eigenvalues -- 2.08461 2.13651 2.14750 2.16513 2.20143 Alpha virt. eigenvalues -- 2.21775 2.34518 2.41605 2.47449 2.57475 Alpha virt. eigenvalues -- 2.60540 2.67929 2.83426 2.90060 2.94011 Alpha virt. eigenvalues -- 3.86101 3.94155 4.24018 4.24838 4.34710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.672666 0.373757 0.369427 -0.040865 -0.006886 0.005458 2 H 0.373757 0.612568 -0.043559 0.007579 0.000120 -0.000209 3 H 0.369427 -0.043559 0.630988 -0.010159 -0.001427 -0.000145 4 C -0.040865 0.007579 -0.010159 4.892867 0.366323 0.386573 5 H -0.006886 0.000120 -0.001427 0.366323 0.603232 -0.034327 6 H 0.005458 -0.000209 -0.000145 0.386573 -0.034327 0.544860 7 H -0.007859 -0.000130 0.013907 0.359055 -0.047916 -0.032757 8 C -0.041075 -0.009273 0.007584 -0.000124 0.000087 -0.000042 9 H -0.006566 -0.001375 0.000134 0.000091 -0.001434 -0.000038 10 H 0.005450 -0.000138 -0.000227 -0.000042 -0.000037 -0.000002 11 H -0.007202 0.013207 -0.000124 0.000119 0.000082 0.000003 12 O 0.253132 -0.048416 -0.040244 0.246531 -0.037852 -0.032695 13 O 0.251159 -0.039843 -0.049653 -0.001490 0.011815 0.000024 7 8 9 10 11 12 1 C -0.007859 -0.041075 -0.006566 0.005450 -0.007202 0.253132 2 H -0.000130 -0.009273 -0.001375 -0.000138 0.013207 -0.048416 3 H 0.013907 0.007584 0.000134 -0.000227 -0.000124 -0.040244 4 C 0.359055 -0.000124 0.000091 -0.000042 0.000119 0.246531 5 H -0.047916 0.000087 -0.001434 -0.000037 0.000082 -0.037852 6 H -0.032757 -0.000042 -0.000038 -0.000002 0.000003 -0.032695 7 H 0.628089 0.000120 0.000083 0.000003 -0.000002 -0.038236 8 C 0.000120 4.894303 0.369228 0.383720 0.363083 -0.001366 9 H 0.000083 0.369228 0.587932 -0.034459 -0.045350 0.011550 10 H 0.000003 0.383720 -0.034459 0.558740 -0.032836 0.000022 11 H -0.000002 0.363083 -0.045350 -0.032836 0.609966 -0.001073 12 O -0.038236 -0.001366 0.011550 0.000022 -0.001073 8.198109 13 O -0.001095 0.244036 -0.037561 -0.033343 -0.037909 -0.059676 13 1 C 0.251159 2 H -0.039843 3 H -0.049653 4 C -0.001490 5 H 0.011815 6 H 0.000024 7 H -0.001095 8 C 0.244036 9 H -0.037561 10 H -0.033343 11 H -0.037909 12 O -0.059676 13 O 8.212835 Mulliken atomic charges: 1 1 C 0.179404 2 H 0.135713 3 H 0.123499 4 C -0.206457 5 H 0.148220 6 H 0.163296 7 H 0.126739 8 C -0.210281 9 H 0.157765 10 H 0.153148 11 H 0.138037 12 O -0.449784 13 O -0.459299 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.438616 2 H 0.000000 3 H 0.000000 4 C 0.231799 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.238669 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.449784 13 O -0.459299 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.981768 2 H -0.072149 3 H -0.082311 4 C 0.504174 5 H -0.043669 6 H -0.018049 7 H -0.068834 8 C 0.501674 9 H -0.035527 10 H -0.026297 11 H -0.058803 12 O -0.785975 13 O -0.796002 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.827308 2 H 0.000000 3 H 0.000000 4 C 0.373622 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C 0.381047 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 O -0.785975 13 O -0.796002 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 477.0115 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0089 Y= -0.2754 Z= 0.1675 Tot= 0.3224 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4343 YY= -29.3399 ZZ= -33.5837 XY= -0.0661 XZ= -3.1541 YZ= 0.0066 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0183 YY= 1.1128 ZZ= -3.1311 XY= -0.0661 XZ= -3.1541 YZ= 0.0066 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0168 YYY= 1.9433 ZZZ= 0.3337 XYY= -0.0215 XXY= -5.1075 XXZ= 0.5140 XZZ= -0.1097 YZZ= 0.2430 YYZ= 0.2428 XYZ= -2.0413 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -390.4606 YYYY= -119.7623 ZZZZ= -82.9770 XXXY= -0.5978 XXXZ= 4.7527 YYYX= -0.1676 YYYZ= 0.0478 ZZZX= 2.2526 ZZZY= 0.0338 XXYY= -85.3665 XXZZ= -82.6395 YYZZ= -31.9340 XXYZ= -0.1436 YYXZ= 1.3909 ZZXY= -0.0408 N-N= 1.977666055122D+02 E-N=-1.025712477779D+03 KE= 2.671637837089D+02 Exact polarizability: 46.168 0.054 39.145 -1.855 -0.016 34.879 Approx polarizability: 53.605 0.051 50.030 -0.681 -0.024 50.340 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156215 0.000012661 0.001142338 2 1 0.000136366 -0.000114529 -0.000144056 3 1 0.000145521 0.000121634 -0.000152002 4 6 -0.000285121 0.000160645 0.000843083 5 1 -0.000106498 -0.000143502 -0.000051171 6 1 -0.000088511 0.000071684 -0.000004238 7 1 0.000121744 0.000195251 -0.000112797 8 6 -0.000301330 -0.000162271 0.000830891 9 1 -0.000111656 0.000136338 -0.000057959 10 1 -0.000091425 -0.000064614 -0.000038412 11 1 0.000118649 -0.000191556 -0.000117047 12 8 0.000139734 -0.000079151 -0.001055093 13 8 0.000166310 0.000057410 -0.001083536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001142338 RMS 0.000380168 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 1.2089231580D-05 Isotropic polarizability= 40.06 Bohr**3. 1 2 3 1 0.461703D+02 2 0.438388D-05 0.391449D+02 3 -0.185440D+01 0.955022D-05 0.348783D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 5.0685320554D-06 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 4.5563215822D-04 Max difference in off-diagonal hyperpolarizabilities= 1.1920639937D-02 YXX Final packed hyperpolarizability: K= 1 block: 1 1 0.446014D-04 K= 2 block: 1 2 1 -0.159382D+02 2 -0.333193D-04 0.817956D+01 K= 3 block: 1 2 3 1 0.157014D-03 2 -0.283371D+02 -0.127852D-03 3 0.387427D-04 0.835357D+01 0.442613D-04 Full mass-weighted force constant matrix: Low frequencies --- -29.2364 -14.1970 -0.0002 0.0003 0.0007 10.4041 Low frequencies --- 102.1944 127.4621 146.7388 Diagonal vibrational polarizability: 21.3015632 10.8943670 3.0494499 Diagonal vibrational hyperpolarizability: -0.0005068 -46.9599607 -0.0001072 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 -- 102.1943 127.3228 146.7384 Red. masses -- 2.0402 1.1707 1.2008 Frc consts -- 0.0126 0.0112 0.0152 IR Inten -- 2.0555 1.6575 0.5698 Raman Activ -- 0.7359 0.1851 0.1315 Depolar (P) -- 0.6559 0.7500 0.7056 Depolar (U) -- 0.7922 0.8571 0.8274 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 0.00 0.00 -0.06 0.00 -0.04 0.00 2 1 0.00 -0.08 0.00 0.03 0.07 -0.10 0.00 -0.04 0.00 3 1 0.00 -0.08 0.00 0.03 -0.07 -0.10 0.00 -0.04 0.00 4 6 0.15 0.11 -0.03 0.04 0.02 0.04 0.08 0.04 0.01 5 1 0.23 0.28 -0.31 0.04 0.26 -0.25 0.19 -0.25 0.24 6 1 0.02 -0.07 -0.03 -0.22 -0.26 0.10 0.32 0.37 0.01 7 1 0.30 0.27 0.24 0.34 0.06 0.32 -0.22 0.05 -0.21 8 6 -0.15 0.11 0.03 0.04 -0.02 0.04 -0.08 0.04 -0.01 9 1 -0.23 0.28 0.31 0.04 -0.26 -0.25 -0.19 -0.25 -0.24 10 1 -0.02 -0.07 0.03 -0.22 0.26 0.10 -0.32 0.37 -0.01 11 1 -0.30 0.27 -0.24 0.34 -0.06 0.32 0.22 0.05 0.21 12 8 0.01 -0.08 -0.01 -0.04 -0.01 -0.01 0.01 -0.02 0.00 13 8 -0.01 -0.08 0.01 -0.04 0.01 -0.01 -0.01 -0.02 0.00 4 5 6 A A A Frequencies -- 220.4042 321.8772 457.2101 Red. masses -- 2.6238 3.4281 1.7977 Frc consts -- 0.0751 0.2093 0.2214 IR Inten -- 17.5443 5.0403 5.3221 Raman Activ -- 0.0303 0.9569 0.0242 Depolar (P) -- 0.7500 0.1271 0.7500 Depolar (U) -- 0.8571 0.2256 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.07 0.00 -0.02 0.00 0.14 0.00 -0.09 2 1 0.12 0.09 -0.07 -0.15 -0.03 -0.09 0.28 0.39 -0.32 3 1 0.12 -0.09 -0.07 0.15 -0.03 0.09 0.28 -0.39 -0.32 4 6 0.11 0.01 0.06 -0.16 0.11 -0.07 -0.06 0.07 -0.03 5 1 0.36 -0.25 0.13 -0.14 0.12 -0.09 -0.12 0.12 -0.04 6 1 0.26 0.31 0.14 0.02 0.15 -0.26 0.05 0.04 -0.19 7 1 -0.09 0.10 0.00 -0.38 0.30 -0.06 -0.19 0.17 -0.03 8 6 0.11 -0.01 0.06 0.16 0.11 0.07 -0.06 -0.07 -0.03 9 1 0.36 0.25 0.13 0.14 0.12 0.09 -0.12 -0.12 -0.04 10 1 0.26 -0.31 0.14 -0.02 0.15 0.26 0.05 -0.04 -0.19 11 1 -0.09 -0.10 0.00 0.38 0.30 0.06 -0.19 -0.17 -0.03 12 8 -0.13 -0.15 -0.03 -0.16 -0.11 0.11 -0.01 -0.02 0.09 13 8 -0.13 0.15 -0.03 0.16 -0.11 -0.11 -0.01 0.02 0.09 7 8 9 A A A Frequencies -- 603.7953 942.3225 957.6074 Red. masses -- 4.8330 4.8452 3.9749 Frc consts -- 1.0381 2.5349 2.1476 IR Inten -- 5.7505 4.3072 65.2297 Raman Activ -- 3.1000 10.3403 8.1100 Depolar (P) -- 0.7495 0.0879 0.7500 Depolar (U) -- 0.8568 0.1615 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.22 0.00 0.00 0.36 0.00 0.30 0.00 0.10 2 1 -0.09 -0.24 -0.05 -0.14 0.36 -0.09 0.26 -0.25 0.26 3 1 0.09 -0.24 0.05 0.14 0.36 0.09 0.26 0.25 0.26 4 6 -0.01 0.03 0.00 0.16 -0.14 -0.12 -0.14 0.12 0.11 5 1 -0.30 0.22 0.06 0.09 -0.07 -0.12 -0.09 0.07 0.12 6 1 0.09 -0.17 -0.30 0.25 -0.16 -0.24 -0.20 0.18 0.24 7 1 -0.13 0.05 -0.08 0.05 -0.05 -0.09 -0.07 0.06 0.10 8 6 0.01 0.03 0.00 -0.16 -0.14 0.12 -0.14 -0.12 0.11 9 1 0.30 0.22 -0.06 -0.09 -0.07 0.12 -0.09 -0.07 0.12 10 1 -0.09 -0.17 0.30 -0.25 -0.16 0.24 -0.20 -0.18 0.24 11 1 0.13 0.05 0.08 -0.05 -0.05 0.09 -0.07 -0.06 0.10 12 8 0.23 0.07 0.23 -0.02 -0.03 0.18 0.00 -0.01 -0.16 13 8 -0.23 0.07 -0.23 0.02 -0.03 -0.18 0.00 0.01 -0.16 10 11 12 A A A Frequencies -- 1081.5138 1149.1369 1171.7201 Red. masses -- 2.6670 3.3273 2.2780 Frc consts -- 1.8379 2.5887 1.8427 IR Inten -- 186.9132 80.8644 180.4111 Raman Activ -- 1.7427 6.2793 1.7948 Depolar (P) -- 0.7500 0.7292 0.7500 Depolar (U) -- 0.8571 0.8434 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.24 0.00 0.22 0.00 0.18 0.00 -0.04 2 1 0.13 0.44 -0.09 0.29 0.16 0.20 -0.11 -0.43 0.12 3 1 0.13 -0.44 -0.09 -0.29 0.16 -0.20 -0.11 0.43 0.12 4 6 0.05 -0.04 -0.12 -0.07 0.04 0.15 0.10 -0.05 -0.01 5 1 0.12 -0.15 -0.03 -0.10 0.16 0.01 -0.23 0.17 0.05 6 1 -0.17 0.14 0.27 0.18 -0.09 -0.23 0.18 -0.19 -0.24 7 1 0.20 -0.12 -0.06 -0.25 0.20 0.15 -0.15 0.05 -0.07 8 6 0.05 0.04 -0.12 0.07 0.04 -0.15 0.10 0.05 -0.01 9 1 0.12 0.15 -0.03 0.10 0.16 -0.01 -0.23 -0.17 0.05 10 1 -0.17 -0.14 0.27 -0.18 -0.09 0.23 0.18 0.19 -0.24 11 1 0.20 0.12 -0.06 0.25 0.20 -0.15 -0.15 -0.05 -0.07 12 8 -0.09 0.09 -0.01 0.13 -0.14 -0.05 -0.12 0.07 0.03 13 8 -0.09 -0.09 -0.01 -0.13 -0.14 0.05 -0.12 -0.07 0.03 13 14 15 A A A Frequencies -- 1187.8464 1188.9364 1222.9706 Red. masses -- 1.2894 1.3092 1.6828 Frc consts -- 1.0719 1.0904 1.4829 IR Inten -- 2.7526 12.3576 30.2210 Raman Activ -- 2.3832 9.2455 2.1471 Depolar (P) -- 0.7500 0.7401 0.5880 Depolar (U) -- 0.8571 0.8506 0.7406 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.03 0.00 0.00 0.07 0.00 2 1 -0.04 -0.09 0.02 -0.05 0.02 -0.03 -0.16 0.03 -0.08 3 1 -0.04 0.09 0.02 0.05 0.02 0.03 0.16 0.03 0.08 4 6 -0.05 -0.08 0.00 0.05 0.08 0.01 -0.08 0.05 -0.05 5 1 0.32 -0.12 -0.32 -0.33 0.12 0.33 0.23 -0.23 -0.01 6 1 0.11 0.14 -0.01 -0.12 -0.14 0.01 -0.27 0.26 0.35 7 1 -0.16 0.32 0.31 0.16 -0.31 -0.31 0.25 -0.11 0.04 8 6 -0.05 0.08 0.00 -0.05 0.08 -0.01 0.08 0.05 0.05 9 1 0.32 0.12 -0.32 0.33 0.12 -0.33 -0.23 -0.23 0.01 10 1 0.11 -0.14 -0.01 0.12 -0.14 -0.01 0.27 0.26 -0.35 11 1 -0.16 -0.32 0.31 -0.16 -0.31 0.31 -0.25 -0.11 -0.04 12 8 0.01 0.04 0.01 -0.02 -0.05 -0.01 0.08 -0.06 0.04 13 8 0.01 -0.04 0.01 0.02 -0.05 0.01 -0.08 -0.06 -0.04 16 17 18 A A A Frequencies -- 1264.2684 1348.9435 1444.1107 Red. masses -- 1.7316 1.1340 1.1398 Frc consts -- 1.6307 1.2158 1.4004 IR Inten -- 15.3241 0.7411 24.3986 Raman Activ -- 0.9672 10.4407 7.4110 Depolar (P) -- 0.7500 0.6996 0.7500 Depolar (U) -- 0.8571 0.8232 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.13 0.00 -0.02 0.00 -0.06 0.00 -0.04 2 1 0.08 0.36 -0.07 0.60 0.01 0.33 0.55 -0.02 0.33 3 1 0.08 -0.36 -0.07 -0.60 0.01 -0.33 0.55 0.02 0.33 4 6 0.04 -0.04 0.09 0.00 0.01 -0.04 -0.01 0.01 0.01 5 1 -0.14 0.20 -0.04 0.00 -0.06 0.05 0.14 -0.05 -0.08 6 1 0.24 -0.19 -0.29 -0.09 0.04 0.09 0.06 -0.07 -0.14 7 1 -0.25 0.15 0.03 0.07 -0.03 -0.01 0.08 -0.12 -0.07 8 6 0.04 0.04 0.09 0.00 0.01 0.04 -0.01 -0.01 0.01 9 1 -0.14 -0.20 -0.04 0.00 -0.06 -0.05 0.14 0.05 -0.08 10 1 0.24 0.19 -0.29 0.09 0.04 -0.09 0.06 0.07 -0.14 11 1 -0.25 -0.15 0.03 -0.07 -0.03 0.01 0.08 0.12 -0.07 12 8 0.00 0.02 -0.09 -0.02 0.00 0.05 -0.02 0.04 0.01 13 8 0.00 -0.02 -0.09 0.02 0.00 -0.05 -0.02 -0.04 0.01 19 20 21 A A A Frequencies -- 1489.4534 1508.2307 1512.5401 Red. masses -- 1.1301 1.1445 1.0521 Frc consts -- 1.4772 1.5340 1.4181 IR Inten -- 1.0622 8.7585 3.3672 Raman Activ -- 7.4155 1.8937 44.9407 Depolar (P) -- 0.6659 0.7500 0.7479 Depolar (U) -- 0.7994 0.8571 0.8558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.05 0.00 -0.03 0.00 0.02 0.00 2 1 -0.03 -0.18 0.12 0.18 -0.01 0.11 -0.04 -0.15 0.10 3 1 0.03 -0.18 -0.12 0.18 0.01 0.11 0.04 -0.15 -0.10 4 6 -0.05 0.04 0.03 0.06 -0.02 -0.02 -0.02 -0.04 -0.01 5 1 0.30 -0.17 -0.06 -0.13 0.07 0.03 -0.27 0.19 -0.01 6 1 0.17 -0.16 -0.38 -0.30 -0.05 0.35 0.29 0.39 -0.01 7 1 0.24 -0.26 -0.06 -0.37 0.26 -0.05 0.29 -0.09 0.15 8 6 0.05 0.04 -0.03 0.06 0.02 -0.02 0.02 -0.04 0.01 9 1 -0.30 -0.17 0.06 -0.13 -0.07 0.03 0.27 0.19 0.01 10 1 -0.17 -0.16 0.38 -0.30 0.05 0.35 -0.29 0.39 0.01 11 1 -0.24 -0.26 0.06 -0.37 -0.26 -0.05 -0.29 -0.09 -0.15 12 8 -0.02 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 13 8 0.02 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1514.9145 1526.6858 1537.7106 Red. masses -- 1.0837 1.0930 1.0537 Frc consts -- 1.4654 1.5010 1.4680 IR Inten -- 0.1706 0.0053 5.7465 Raman Activ -- 6.3241 14.4111 1.0441 Depolar (P) -- 0.7500 0.7394 0.7500 Depolar (U) -- 0.8571 0.8502 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.00 -0.08 0.00 -0.01 0.00 0.00 2 1 -0.12 0.00 -0.07 0.17 0.49 -0.34 0.06 0.01 0.03 3 1 -0.12 0.00 -0.07 -0.17 0.49 0.34 0.06 -0.01 0.03 4 6 0.00 0.05 0.02 -0.03 0.01 0.00 0.00 0.01 -0.04 5 1 0.36 -0.24 -0.01 -0.02 -0.07 0.10 -0.10 -0.27 0.41 6 1 -0.22 -0.42 -0.11 0.13 0.03 -0.16 -0.01 -0.14 -0.14 7 1 -0.19 -0.01 -0.17 0.19 -0.03 0.14 0.13 0.26 0.34 8 6 0.00 -0.05 0.02 0.03 0.01 0.00 0.00 -0.01 -0.04 9 1 0.36 0.24 -0.01 0.02 -0.07 -0.10 -0.10 0.27 0.41 10 1 -0.22 0.42 -0.11 -0.13 0.03 0.16 -0.01 0.14 -0.14 11 1 -0.19 0.01 -0.17 -0.19 -0.03 -0.14 0.13 -0.26 0.34 12 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 1544.4670 3008.4012 3010.8154 Red. masses -- 1.0595 1.0444 1.0436 Frc consts -- 1.4891 5.5692 5.5736 IR Inten -- 5.3934 22.7219 107.6743 Raman Activ -- 20.7272 45.8363 15.7750 Depolar (P) -- 0.7458 0.0592 0.7500 Depolar (U) -- 0.8544 0.1119 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 2 1 0.09 0.14 -0.08 -0.16 0.20 0.26 0.01 -0.01 -0.01 3 1 -0.09 0.14 0.08 0.16 0.20 -0.26 0.01 0.01 -0.01 4 6 -0.01 -0.01 0.04 0.02 0.01 -0.03 0.02 0.01 -0.03 5 1 0.11 0.26 -0.40 0.13 0.17 0.12 0.15 0.19 0.14 6 1 0.03 0.15 0.10 -0.11 0.08 -0.10 -0.12 0.10 -0.11 7 1 -0.09 -0.27 -0.32 -0.25 -0.34 0.32 -0.30 -0.39 0.38 8 6 0.01 -0.01 -0.04 -0.02 0.01 0.03 0.02 -0.01 -0.03 9 1 -0.11 0.26 0.40 -0.13 0.17 -0.12 0.15 -0.19 0.14 10 1 -0.03 0.15 -0.10 0.11 0.08 0.10 -0.12 -0.10 -0.11 11 1 0.09 -0.27 0.32 0.25 -0.34 -0.32 -0.30 0.39 0.38 12 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3020.3262 3068.6542 3081.9125 Red. masses -- 1.0519 1.1133 1.0944 Frc consts -- 5.6538 6.1767 6.1242 IR Inten -- 58.9594 56.1200 8.7214 Raman Activ -- 226.1901 71.7098 29.9321 Depolar (P) -- 0.0437 0.7500 0.7500 Depolar (U) -- 0.0838 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.05 0.00 -0.08 0.00 0.00 -0.01 2 1 -0.25 0.34 0.43 -0.29 0.40 0.50 -0.03 0.04 0.05 3 1 0.25 0.34 -0.43 -0.29 -0.40 0.50 -0.03 -0.04 0.05 4 6 -0.01 -0.01 0.02 0.00 0.01 0.00 -0.03 -0.05 0.00 5 1 -0.07 -0.09 -0.07 -0.03 -0.04 -0.03 0.33 0.40 0.33 6 1 0.06 -0.05 0.05 0.00 0.00 0.00 -0.12 0.07 -0.09 7 1 0.16 0.20 -0.20 -0.03 -0.02 0.03 0.13 0.19 -0.19 8 6 0.01 -0.01 -0.02 0.00 -0.01 0.00 -0.03 0.05 0.00 9 1 0.07 -0.09 0.07 -0.03 0.04 -0.03 0.33 -0.40 0.33 10 1 -0.06 -0.05 -0.05 0.00 0.00 0.00 -0.12 -0.07 -0.09 11 1 -0.16 0.20 0.20 -0.03 0.02 0.03 0.13 -0.19 -0.19 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3083.4828 3146.5962 3146.9144 Red. masses -- 1.0945 1.1012 1.1011 Frc consts -- 6.1315 6.4240 6.4247 IR Inten -- 75.2595 52.6595 5.7446 Raman Activ -- 65.1681 84.3384 72.8004 Depolar (P) -- 0.3916 0.7500 0.3681 Depolar (U) -- 0.5628 0.8571 0.5381 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 3 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 4 6 0.03 0.05 0.00 -0.04 0.02 -0.05 0.04 -0.02 0.05 5 1 -0.33 -0.39 -0.34 0.11 0.15 0.11 -0.11 -0.15 -0.11 6 1 0.11 -0.06 0.09 0.44 -0.32 0.38 -0.44 0.32 -0.38 7 1 -0.14 -0.19 0.19 -0.06 -0.06 0.05 0.05 0.06 -0.05 8 6 -0.03 0.05 0.00 -0.04 -0.02 -0.05 -0.04 -0.02 -0.05 9 1 0.33 -0.40 0.34 0.11 -0.15 0.11 0.11 -0.15 0.11 10 1 -0.11 -0.06 -0.09 0.44 0.32 0.38 0.44 0.32 0.38 11 1 0.14 -0.19 -0.19 -0.06 0.06 0.05 -0.05 0.06 0.05 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 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 6 and mass 12.00000 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Molecular mass: 76.05243 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 173.93503 562.42610 597.24806 X 0.99907 0.00000 -0.04313 Y 0.00000 1.00000 0.00000 Z 0.04313 0.00000 0.99907 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.49797 0.15400 0.14502 Rotational constants (GHZ): 10.37595 3.20885 3.02176 Zero-point vibrational energy 299903.9 (Joules/Mol) 71.67876 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 147.03 183.19 211.12 317.11 463.11 (Kelvin) 657.82 868.73 1355.79 1377.78 1556.06 1653.35 1685.84 1709.04 1710.61 1759.58 1819.00 1940.83 2077.75 2142.99 2170.01 2176.21 2179.62 2196.56 2212.42 2222.14 4328.41 4331.89 4345.57 4415.10 4434.18 4436.44 4527.24 4527.70 Zero-point correction= 0.114227 (Hartree/Particle) Thermal correction to Energy= 0.120728 Thermal correction to Enthalpy= 0.121672 Thermal correction to Gibbs Free Energy= 0.084268 Sum of electronic and zero-point Energies= -269.438023 Sum of electronic and thermal Energies= -269.431523 Sum of electronic and thermal Enthalpies= -269.430579 Sum of electronic and thermal Free Energies= -269.467983 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.758 20.674 78.723 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.902 Rotational 0.889 2.981 25.572 Vibrational 73.980 14.712 14.249 Vibration 1 0.604 1.947 3.412 Vibration 2 0.611 1.926 2.986 Vibration 3 0.617 1.906 2.714 Vibration 4 0.647 1.810 1.956 Vibration 5 0.707 1.632 1.301 Vibration 6 0.815 1.345 0.774 Vibration 7 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.173570D-38 -38.760526 -89.249410 Total V=0 0.602992D+14 13.780311 31.730339 Vib (Bot) 0.769483D-51 -51.113801 -117.693877 Vib (Bot) 1 0.200735D+01 0.302623 0.696816 Vib (Bot) 2 0.160223D+01 0.204726 0.471398 Vib (Bot) 3 0.138313D+01 0.140862 0.324347 Vib (Bot) 4 0.897307D+00 -0.047059 -0.108357 Vib (Bot) 5 0.583363D+00 -0.234061 -0.538946 Vib (Bot) 6 0.372870D+00 -0.428443 -0.986525 Vib (Bot) 7 0.246336D+00 -0.608472 -1.401058 Vib (V=0) 0.267323D+02 1.427036 3.285873 Vib (V=0) 1 0.256868D+01 0.409711 0.943394 Vib (V=0) 2 0.217844D+01 0.338145 0.778608 Vib (V=0) 3 0.197073D+01 0.294627 0.678403 Vib (V=0) 4 0.152721D+01 0.183899 0.423442 Vib (V=0) 5 0.126832D+01 0.103228 0.237691 Vib (V=0) 6 0.112372D+01 0.050660 0.116648 Vib (V=0) 7 0.105739D+01 0.024234 0.055802 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.260690D+08 7.416125 17.076258 Rotational 0.865267D+05 4.937150 11.368208 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013866 -0.000000264 0.000009641 2 1 0.000001458 0.000004618 -0.000000415 3 1 0.000000441 -0.000004488 0.000001225 4 6 -0.000001032 -0.000010753 -0.000000648 5 1 -0.000004982 -0.000006679 0.000004638 6 1 -0.000001916 -0.000005228 0.000010914 7 1 -0.000003910 -0.000003663 0.000007111 8 6 -0.000001020 0.000010703 -0.000000588 9 1 0.000002045 0.000006654 -0.000006503 10 1 0.000009130 0.000005197 -0.000006424 11 1 0.000004776 0.000003644 -0.000006577 12 8 -0.000016239 0.000009105 0.000004743 13 8 -0.000002616 -0.000008846 -0.000017117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017117 RMS 0.000007077 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 0.000014( 1) 0.000000( 14) 0.000010( 27) 2 H 0.000001( 2) 0.000005( 15) 0.000000( 28) 3 H 0.000000( 3) -0.000004( 16) 0.000001( 29) 4 C -0.000001( 4) -0.000011( 17) -0.000001( 30) 5 H -0.000005( 5) -0.000007( 18) 0.000005( 31) 6 H -0.000002( 6) -0.000005( 19) 0.000011( 32) 7 H -0.000004( 7) -0.000004( 20) 0.000007( 33) 8 C -0.000001( 8) 0.000011( 21) -0.000001( 34) 9 H 0.000002( 9) 0.000007( 22) -0.000007( 35) 10 H 0.000009( 10) 0.000005( 23) -0.000006( 36) 11 H 0.000005( 11) 0.000004( 24) -0.000007( 37) 12 O -0.000016( 12) 0.000009( 25) 0.000005( 38) 13 O -0.000003( 13) -0.000009( 26) -0.000017( 39) ------------------------------------------------------------------------ Internal Forces: Max 0.000017117 RMS 0.000007077 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 --- 0.00064 0.00077 0.00158 0.00840 0.01482 Eigenvalues --- 0.01487 0.05546 0.06491 0.07075 0.07421 Eigenvalues --- 0.09011 0.09537 0.10482 0.11701 0.11838 Eigenvalues --- 0.13658 0.14003 0.16157 0.17817 0.22391 Eigenvalues --- 0.23086 0.35032 0.35419 0.42673 0.60869 Eigenvalues --- 0.68564 0.69789 0.74032 0.80210 0.80393 Eigenvalues --- 0.81780 0.84911 0.93627 Angle between quadratic step and forces= 78.65 degrees. Linear search not attempted -- first point. TrRot= -0.000006 -0.000004 -0.000001 -0.000014 -0.000013 -0.000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.47669 0.00001 0.00000 -0.00003 -0.00005 1.47664 Y1 0.00042 0.00000 0.00000 0.00000 -0.00004 0.00038 Z1 0.93370 0.00001 0.00000 -0.00002 0.00000 0.93370 X2 1.56915 0.00000 0.00000 -0.00004 -0.00008 1.56907 Y2 0.11941 0.00000 0.00000 0.00019 0.00015 0.11955 Z2 3.00569 0.00000 0.00000 -0.00003 -0.00001 3.00568 X3 3.38824 0.00000 0.00000 -0.00004 -0.00005 3.38818 Y3 -0.11800 0.00000 0.00000 -0.00019 -0.00029 -0.11828 Z3 0.12884 0.00000 0.00000 -0.00003 0.00002 0.12885 X4 0.11602 0.00000 0.00000 -0.00019 -0.00025 0.11577 Y4 -2.90258 -0.00001 0.00000 -0.00036 -0.00037 -2.90294 Z4 -2.16561 0.00000 0.00000 0.00026 0.00026 -2.16535 X5 -0.74578 0.00000 0.00000 -0.00405 -0.00405 -0.74983 Y5 -1.44615 -0.00001 0.00000 -0.00244 -0.00242 -1.44857 Z5 -3.36227 0.00000 0.00000 0.00050 0.00049 -3.36178 X6 -0.96874 0.00000 0.00000 0.00347 0.00337 -0.96537 Y6 -4.65236 -0.00001 0.00000 -0.00272 -0.00270 -4.65506 Z6 -2.32212 0.00001 0.00000 0.00130 0.00129 -2.32083 X7 2.05801 0.00000 0.00000 0.00012 0.00006 2.05807 Y7 -3.24441 0.00000 0.00000 0.00370 0.00364 -3.24078 Z7 -2.83056 0.00001 0.00000 -0.00088 -0.00085 -2.83141 X8 -1.90787 0.00000 0.00000 0.00015 0.00021 -1.90766 Y8 2.90207 0.00001 0.00000 0.00036 0.00040 2.90247 Z8 1.03263 0.00000 0.00000 -0.00028 -0.00031 1.03232 X9 -3.35787 0.00000 0.00000 -0.00129 -0.00127 -3.35913 Y9 1.44497 0.00001 0.00000 0.00244 0.00253 1.44750 Z9 0.76755 -0.00001 0.00000 -0.00387 -0.00392 0.76364 X10 -2.51510 0.00001 0.00000 0.00267 0.00279 -2.51231 Y10 4.65136 0.00001 0.00000 0.00273 0.00279 4.65415 Z10 0.11930 -0.00001 0.00000 0.00258 0.00255 0.12185 X11 -1.67605 0.00000 0.00000 -0.00074 -0.00069 -1.67674 Y11 3.24453 0.00000 0.00000 -0.00370 -0.00366 3.24087 Z11 3.07207 -0.00001 0.00000 0.00049 0.00047 3.07253 X12 0.09239 -0.00002 0.00000 -0.00008 -0.00015 0.09224 Y12 -2.20439 0.00001 0.00000 0.00001 0.00000 -2.20439 Z12 0.42758 0.00000 0.00000 0.00016 0.00016 0.42774 X13 0.42500 0.00000 0.00000 0.00011 0.00016 0.42516 Y13 2.20454 -0.00001 0.00000 -0.00001 -0.00003 2.20451 Z13 -0.10044 -0.00002 0.00000 -0.00015 -0.00014 -0.10058 Item Value Threshold Converged? 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32713,0.00030273,0.00020693,0.00045706,0.05186898,0.00663174,-0.109811 47,0.00449795,0.00222227,0.00354225,-0.01219317,0.00109499,0.00803670, 0.03900771,-0.00954507,-0.01594791,0.00453576,0.00633222,0.01262092,-0 .07213399,-0.07444242,0.22801730||-0.00001387,0.00000026,-0.00000964,- 0.00000146,-0.00000462,0.00000042,-0.00000044,0.00000449,-0.00000123,0 .00000103,0.00001075,0.00000065,0.00000498,0.00000668,-0.00000464,0.00 000192,0.00000523,-0.00001091,0.00000391,0.00000366,-0.00000711,0.0000 0102,-0.00001070,0.00000059,-0.00000205,-0.00000665,0.00000650,-0.0000 0913,-0.00000520,0.00000642,-0.00000478,-0.00000364,0.00000658,0.00001 624,-0.00000910,-0.00000474,0.00000262,0.00000885,0.00001712|||@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 0 hours 22 minutes 36.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 09:53:47 2010.