Entering Gaussian System, Link 0=g03 Input=a0004.gjf Output=a0004.log Initial command: l1.exe .\gxx.inp a0004.log /scrdir=.\ Entering Link 1 = l1.exe PID= 808. 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; -------------------------------- Methacrylaldehyde(CH2=C(CH3)CHO) -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.35745 0.00008 1.15076 H -1.36345 0.00015 2.23773 C -0.22104 0.00003 0.43905 H -2.32902 0.00007 0.66035 C -0.33294 -0.00002 -1.0396 H -1.37541 -0.00005 -1.42998 O 0.61931 -0.00006 -1.79585 C 1.16492 -0.00001 1.02102 H 1.72563 -0.87718 0.67911 H 1.72625 0.87624 0.67777 H 1.14056 0.0008 2.11441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357452 0.000082 1.150756 2 1 0 -1.363452 0.000151 2.237735 3 6 0 -0.221037 0.000030 0.439049 4 1 0 -2.329015 0.000070 0.660351 5 6 0 -0.332937 -0.000024 -1.039595 6 1 0 -1.375410 -0.000055 -1.429976 7 8 0 0.619310 -0.000063 -1.795847 8 6 0 1.164919 -0.000008 1.021020 9 1 0 1.725635 -0.877184 0.679113 10 1 0 1.726247 0.876239 0.677770 11 1 0 1.140557 0.000798 2.114406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086995 0.000000 3 C 1.340883 2.130817 0.000000 4 H 1.088316 1.849446 2.119563 0.000000 5 C 2.418113 3.435528 1.482872 2.621859 0.000000 6 H 2.580795 3.667730 2.196777 2.297570 1.113170 7 O 3.548247 4.494566 2.387664 3.837386 1.216015 8 C 2.525706 2.805897 1.503185 3.512501 2.547490 9 H 3.239980 3.569520 2.148643 4.148507 2.821539 10 H 3.240458 3.570330 2.148638 4.148871 2.820890 11 H 2.677438 2.507044 2.158880 3.761942 3.481222 6 7 8 9 10 6 H 0.000000 7 O 2.027997 0.000000 8 C 3.529965 2.869220 0.000000 9 H 3.851505 2.849337 1.095783 0.000000 10 H 3.851073 2.848156 1.095773 1.753423 0.000000 11 H 4.346577 3.944841 1.093658 1.781357 1.781390 11 11 H 0.000000 Stoichiometry C4H6O Framework group C1[X(C4H6O)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511815 -0.938794 -0.000003 2 1 0 -2.548182 -0.610921 -0.000040 3 6 0 -0.485696 -0.075632 -0.000010 4 1 0 -1.343236 -2.013974 0.000028 5 6 0 0.887255 -0.635912 0.000005 6 1 0 0.938874 -1.747885 0.000059 7 8 0 1.899248 0.038299 -0.000011 8 6 0 -0.614249 1.422047 -0.000001 9 1 0 -0.116730 1.850797 0.877146 10 1 0 -0.115330 1.850927 -0.876277 11 1 0 -1.662350 1.734409 -0.000774 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5963144 4.3861467 2.9569323 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -2.856915428246 -1.774062841271 -0.000005224891 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.856915428246 -1.774062841271 -0.000005224891 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.856915428246 -1.774062841271 -0.000005224891 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.856915428246 -1.774062841271 -0.000005224891 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -4.815366358248 -1.154473764162 -0.000075120192 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -4.815366358248 -1.154473764162 -0.000075120192 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 7 S 6 bf 18 - 18 -0.917833009473 -0.142922919119 -0.000018794430 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 8 SP 3 bf 19 - 22 -0.917833009473 -0.142922919119 -0.000018794430 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 9 SP 1 bf 23 - 26 -0.917833009473 -0.142922919119 -0.000018794430 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 10 D 1 bf 27 - 32 -0.917833009473 -0.142922919119 -0.000018794430 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 -2.538348945468 -3.805859398206 0.000053177324 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 -2.538348945468 -3.805859398206 0.000053177324 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 1.676668318761 -1.201699894187 0.000009572810 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 14 SP 3 bf 36 - 39 1.676668318761 -1.201699894187 0.000009572810 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 15 SP 1 bf 40 - 43 1.676668318761 -1.201699894187 0.000009572810 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 1.676668318761 -1.201699894187 0.000009572810 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 1.774214072281 -3.303023863972 0.000111353879 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 1.774214072281 -3.303023863972 0.000111353879 0.1612777588D+00 0.1000000000D+01 Atom O7 Shell 19 S 6 bf 52 - 52 3.589058984140 0.072374383940 -0.000020518225 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 O7 Shell 20 SP 3 bf 53 - 56 3.589058984140 0.072374383940 -0.000020518225 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 O7 Shell 21 SP 1 bf 57 - 60 3.589058984140 0.072374383940 -0.000020518225 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 22 D 1 bf 61 - 66 3.589058984140 0.072374383940 -0.000020518225 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 23 S 6 bf 67 - 67 -1.160762181968 2.687278727153 -0.000002712511 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 24 SP 3 bf 68 - 71 -1.160762181968 2.687278727153 -0.000002712511 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 25 SP 1 bf 72 - 75 -1.160762181968 2.687278727153 -0.000002712511 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 26 D 1 bf 76 - 81 -1.160762181968 2.687278727153 -0.000002712511 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -0.220587382346 3.497500066237 1.657565070155 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -0.220587382346 3.497500066237 1.657565070155 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -0.217942910620 3.497745849251 -1.655923810238 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -0.217942910620 3.497745849251 -1.655923810238 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -3.141386543171 3.277557603884 -0.001463570997 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -3.141386543171 3.277557603884 -0.001463570997 0.1612777588D+00 0.1000000000D+01 There are 87 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.0561359027 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -231.233542382 A.U. after 15 cycles Convg = 0.3539D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 87 NOA= 19 NOB= 19 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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= 36 IRICut= 36 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 16 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.10D-15 Conv= 1.00D-12. Inverted reduced A of dimension 184 with in-core refinement. Isotropic polarizability for W= 0.000000 44.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14714 -10.27398 -10.21316 -10.21039 -10.18953 Alpha occ. eigenvalues -- -1.04143 -0.81767 -0.70506 -0.64021 -0.53919 Alpha occ. eigenvalues -- -0.48660 -0.46303 -0.42994 -0.41446 -0.38787 Alpha occ. eigenvalues -- -0.38106 -0.38059 -0.27833 -0.25539 Alpha virt. eigenvalues -- -0.05837 0.05870 0.10110 0.12833 0.13258 Alpha virt. eigenvalues -- 0.15152 0.18192 0.18624 0.24028 0.28020 Alpha virt. eigenvalues -- 0.33081 0.38738 0.49682 0.50954 0.54830 Alpha virt. eigenvalues -- 0.56586 0.56823 0.61937 0.63172 0.66941 Alpha virt. eigenvalues -- 0.70972 0.71619 0.77213 0.80953 0.83840 Alpha virt. eigenvalues -- 0.85433 0.86558 0.90236 0.93403 0.95457 Alpha virt. eigenvalues -- 0.98094 1.00051 1.08602 1.13234 1.15789 Alpha virt. eigenvalues -- 1.21948 1.33702 1.36880 1.43735 1.53033 Alpha virt. eigenvalues -- 1.60696 1.64926 1.70685 1.78664 1.78853 Alpha virt. eigenvalues -- 1.86378 1.93185 1.95227 2.00295 2.05303 Alpha virt. eigenvalues -- 2.12713 2.16006 2.27565 2.33264 2.34360 Alpha virt. eigenvalues -- 2.38552 2.42966 2.48093 2.60733 2.65580 Alpha virt. eigenvalues -- 2.92266 2.95759 3.04455 3.88441 4.06860 Alpha virt. eigenvalues -- 4.15799 4.24931 4.48703 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -19.14714 -10.27398 -10.21316 -10.21039 -10.18953 1 1 C 1S 0.00002 -0.00005 0.15083 0.98119 0.00021 2 2S 0.00011 -0.00027 0.00697 0.04883 -0.00014 3 2PX 0.00011 -0.00015 -0.00031 0.00013 0.00004 4 2PY 0.00001 0.00005 -0.00025 0.00004 -0.00009 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00049 -0.00023 0.00295 -0.01375 0.00078 7 3PX -0.00037 0.00060 0.00140 -0.00113 0.00061 8 3PY 0.00028 -0.00015 0.00109 -0.00082 -0.00014 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00005 -0.00175 -0.00915 0.00010 11 4YY 0.00003 0.00005 -0.00170 -0.00923 -0.00004 12 4ZZ 0.00006 -0.00014 -0.00160 -0.00965 -0.00010 13 4XY 0.00001 0.00004 -0.00008 0.00016 0.00002 14 4XZ 0.00000 0.00000 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0.52246 61 4XX -0.00356 62 4YY -0.01006 63 4ZZ -0.00714 64 4XY 0.00788 65 4XZ 0.00761 66 4YZ 0.00323 67 8 C 1S 1.99185 68 2S 0.67732 69 2PX 0.72941 70 2PY 0.69079 71 2PZ 0.72491 72 3S 0.63882 73 3PX 0.34984 74 3PY 0.30044 75 3PZ 0.37425 76 4XX 0.00675 77 4YY -0.00139 78 4ZZ 0.00493 79 4XY 0.00560 80 4XZ 0.00591 81 4YZ 0.00707 82 9 H 1S 0.52137 83 2S 0.30235 84 10 H 1S 0.52137 85 2S 0.30233 86 11 H 1S 0.52706 87 2S 0.32202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.159224 0.356404 0.592630 0.356396 -0.018372 0.000731 2 H 0.356404 0.541930 -0.017904 -0.039967 0.003612 -0.000327 3 C 0.592630 -0.017904 4.912518 -0.031171 0.303811 -0.125700 4 H 0.356396 -0.039967 -0.031171 0.549476 -0.009480 0.011284 5 C -0.018372 0.003612 0.303811 -0.009480 4.660629 0.348712 6 H 0.000731 -0.000327 -0.125700 0.011284 0.348712 0.715206 7 O 0.003570 -0.000080 -0.082004 0.000096 0.558066 -0.057756 8 C -0.067850 -0.007576 0.365072 0.005935 -0.047218 0.007259 9 H 0.001352 0.000111 -0.027083 -0.000165 -0.003490 0.000072 10 H 0.001365 0.000110 -0.027093 -0.000165 -0.003496 0.000073 11 H -0.004832 0.004915 -0.029188 0.000038 0.004801 -0.000067 7 8 9 10 11 1 C 0.003570 -0.067850 0.001352 0.001365 -0.004832 2 H -0.000080 -0.007576 0.000111 0.000110 0.004915 3 C -0.082004 0.365072 -0.027083 -0.027093 -0.029188 4 H 0.000096 0.005935 -0.000165 -0.000165 0.000038 5 C 0.558066 -0.047218 -0.003490 -0.003496 0.004801 6 H -0.057756 0.007259 0.000072 0.000073 -0.000067 7 O 7.967470 0.005644 0.003279 0.003298 0.000346 8 C 0.005644 5.148706 0.366765 0.366762 0.363003 9 H 0.003279 0.366765 0.540995 -0.030338 -0.027786 10 H 0.003298 0.366762 -0.030338 0.540962 -0.027782 11 H 0.000346 0.363003 -0.027786 -0.027782 0.565638 Mulliken atomic charges: 1 1 C -0.380617 2 H 0.158771 3 C 0.166112 4 H 0.157724 5 C 0.202424 6 H 0.100513 7 O -0.401930 8 C -0.506503 9 H 0.176287 10 H 0.176304 11 H 0.150915 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.064122 2 H 0.000000 3 C 0.166112 4 H 0.000000 5 C 0.302937 6 H 0.000000 7 O -0.401930 8 C -0.002996 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.042057 2 H 0.036600 3 C -0.112813 4 H 0.035804 5 C 0.772506 6 H -0.082514 7 O -0.644794 8 C 0.033776 9 H 0.006496 10 H 0.006566 11 H -0.009570 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.030346 2 H 0.000000 3 C -0.112813 4 H 0.000000 5 C 0.689992 6 H 0.000000 7 O -0.644794 8 C 0.037268 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 431.3853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7215 Y= -0.7284 Z= 0.0001 Tot= 2.8173 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.7936 YY= -27.3633 ZZ= -30.5017 XY= -0.6607 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2407 YY= 3.1895 ZZ= 0.0512 XY= -0.6607 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.5239 YYY= -2.3037 ZZZ= 0.0014 XYY= 1.7936 XXY= -1.5057 XXZ= -0.0012 XZZ= 4.7396 YZZ= 1.7360 YYZ= 0.0003 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.3007 YYYY= -201.2396 ZZZZ= -35.3684 XXXY= 0.1293 XXXZ= 0.0028 YYYX= 2.3830 YYYZ= -0.0001 ZZZX= -0.0010 ZZZY= 0.0028 XXYY= -83.8023 XXZZ= -59.3070 YYZZ= -40.2222 XXYZ= -0.0022 YYXZ= -0.0008 ZZXY= -0.3363 N-N= 1.600561359027D+02 E-N=-8.582383240226D+02 KE= 2.290532775449D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -19.14714 29.02836 2 (A)--O -10.27398 15.88315 3 (A)--O -10.21316 15.87876 4 (A)--O -10.21039 15.88115 5 (A)--O -10.18953 15.88165 6 (A)--O -1.04143 2.67081 7 (A)--O -0.81767 1.56041 8 (A)--O -0.70506 1.38287 9 (A)--O -0.64021 1.61687 10 (A)--O -0.53919 1.37393 11 (A)--O -0.48660 1.20689 12 (A)--O -0.46303 1.65315 13 (A)--O -0.42994 1.03019 14 (A)--O -0.41446 1.78385 15 (A)--O -0.38787 1.31902 16 (A)--O -0.38106 1.32491 17 (A)--O -0.38059 1.59964 18 (A)--O -0.27833 1.26010 19 (A)--O -0.25539 2.19092 20 (A)--V -0.05837 1.65813 21 (A)--V 0.05870 1.60014 22 (A)--V 0.10110 1.02496 23 (A)--V 0.12833 1.01892 24 (A)--V 0.13258 1.05410 25 (A)--V 0.15152 1.15928 26 (A)--V 0.18192 1.00816 27 (A)--V 0.18624 1.11378 28 (A)--V 0.24028 1.63424 29 (A)--V 0.28020 1.45892 30 (A)--V 0.33081 1.75227 31 (A)--V 0.38738 1.79479 32 (A)--V 0.49682 1.91731 33 (A)--V 0.50954 1.95920 34 (A)--V 0.54830 2.03492 35 (A)--V 0.56586 1.92559 36 (A)--V 0.56823 1.82297 37 (A)--V 0.61937 2.06160 38 (A)--V 0.63172 2.21361 39 (A)--V 0.66941 2.55860 40 (A)--V 0.70972 2.67162 41 (A)--V 0.71619 2.16721 42 (A)--V 0.77213 2.38068 43 (A)--V 0.80953 2.73178 44 (A)--V 0.83840 2.57969 45 (A)--V 0.85433 2.69726 46 (A)--V 0.86558 2.56504 47 (A)--V 0.90236 2.45780 48 (A)--V 0.93403 2.68457 49 (A)--V 0.95457 2.69818 50 (A)--V 0.98094 2.32628 51 (A)--V 1.00051 3.41670 52 (A)--V 1.08602 2.89134 53 (A)--V 1.13234 2.49943 54 (A)--V 1.15789 2.32971 55 (A)--V 1.21948 2.46190 56 (A)--V 1.33702 2.51712 57 (A)--V 1.36880 2.54371 58 (A)--V 1.43735 2.74287 59 (A)--V 1.53033 2.75509 60 (A)--V 1.60696 2.71986 61 (A)--V 1.64926 2.79892 62 (A)--V 1.70685 2.96222 63 (A)--V 1.78664 3.22876 64 (A)--V 1.78853 2.88278 65 (A)--V 1.86378 3.35449 66 (A)--V 1.93185 3.19024 67 (A)--V 1.95227 3.11584 68 (A)--V 2.00295 3.19108 69 (A)--V 2.05303 3.49715 70 (A)--V 2.12713 3.39034 71 (A)--V 2.16006 3.62922 72 (A)--V 2.27565 3.84022 73 (A)--V 2.33264 3.65384 74 (A)--V 2.34360 4.03211 75 (A)--V 2.38552 3.93488 76 (A)--V 2.42966 3.71278 77 (A)--V 2.48093 4.02364 78 (A)--V 2.60733 3.85490 79 (A)--V 2.65580 4.49545 80 (A)--V 2.92266 4.70152 81 (A)--V 2.95759 4.88159 82 (A)--V 3.04455 4.94028 83 (A)--V 3.88441 10.35780 84 (A)--V 4.06860 10.19603 85 (A)--V 4.15799 10.23619 86 (A)--V 4.24931 10.35291 87 (A)--V 4.48703 10.12910 Total kinetic energy from orbitals= 2.290532775449D+02 Exact polarizability: 59.092 8.089 49.781 0.001 0.000 23.577 Approx polarizability: 99.495 25.211 70.911 0.001 0.001 33.398 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000665798 0.000002115 0.000565000 2 1 0.000151020 -0.000000416 -0.000255059 3 6 0.000314073 0.000001382 -0.000251291 4 1 0.000198239 -0.000000179 -0.000060625 5 6 -0.000315756 -0.000005791 -0.000188274 6 1 0.000146056 0.000001534 0.000012047 7 8 0.000060940 0.000001584 0.000093446 8 6 -0.000060179 -0.000001576 0.000170161 9 1 0.000058885 -0.000099231 -0.000006759 10 1 0.000058438 0.000101162 -0.000004992 11 1 0.000054082 -0.000000583 -0.000073653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665798 RMS 0.000197884 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000666( 1) 0.000002( 12) 0.000565( 23) 2 H 0.000151( 2) 0.000000( 13) -0.000255( 24) 3 C 0.000314( 3) 0.000001( 14) -0.000251( 25) 4 H 0.000198( 4) 0.000000( 15) -0.000061( 26) 5 C -0.000316( 5) -0.000006( 16) -0.000188( 27) 6 H 0.000146( 6) 0.000002( 17) 0.000012( 28) 7 O 0.000061( 7) 0.000002( 18) 0.000093( 29) 8 C -0.000060( 8) -0.000002( 19) 0.000170( 30) 9 H 0.000059( 9) -0.000099( 20) -0.000007( 31) 10 H 0.000058( 10) 0.000101( 21) -0.000005( 32) 11 H 0.000054( 11) -0.000001( 22) -0.000074( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000665798 RMS 0.000197884 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.0561359027 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 160.0561359027 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) = -231.235671273 A.U. after 10 cycles Convg = 0.5416D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 87 NOA= 19 NOB= 19 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.66D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 44.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14847 -10.27526 -10.21119 -10.20826 -10.18732 Alpha occ. eigenvalues -- -1.04314 -0.81592 -0.70294 -0.63932 -0.53874 Alpha occ. eigenvalues -- -0.48542 -0.46234 -0.42881 -0.41432 -0.38591 Alpha occ. eigenvalues -- -0.38145 -0.37900 -0.27666 -0.25699 Alpha virt. eigenvalues -- -0.05803 0.05933 0.10395 0.12901 0.13646 Alpha virt. eigenvalues -- 0.15386 0.18286 0.18843 0.24286 0.27936 Alpha virt. eigenvalues -- 0.33353 0.38916 0.49836 0.51179 0.54881 Alpha virt. eigenvalues -- 0.56615 0.56834 0.62197 0.63330 0.67101 Alpha virt. eigenvalues -- 0.70974 0.71776 0.77342 0.81058 0.83846 Alpha virt. eigenvalues -- 0.85237 0.86674 0.90573 0.93699 0.95585 Alpha virt. eigenvalues -- 0.98160 0.99775 1.08483 1.13146 1.16076 Alpha virt. eigenvalues -- 1.22000 1.33782 1.37036 1.43893 1.52890 Alpha virt. eigenvalues -- 1.60547 1.65112 1.70668 1.78640 1.78791 Alpha virt. eigenvalues -- 1.86469 1.93362 1.95317 2.00282 2.05409 Alpha virt. eigenvalues -- 2.12788 2.16185 2.27699 2.33400 2.34391 Alpha virt. eigenvalues -- 2.38695 2.43139 2.48181 2.60598 2.65670 Alpha virt. eigenvalues -- 2.92228 2.95736 3.04414 3.88217 4.07007 Alpha virt. eigenvalues -- 4.15931 4.25021 4.48846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.153344 0.358140 0.592582 0.357105 -0.018607 0.000697 2 H 0.358140 0.528831 -0.017944 -0.038615 0.003582 -0.000324 3 C 0.592582 -0.017944 4.908616 -0.032402 0.310168 -0.124141 4 H 0.357105 -0.038615 -0.032402 0.547756 -0.009626 0.011162 5 C -0.018607 0.003582 0.310168 -0.009626 4.659177 0.346796 6 H 0.000697 -0.000324 -0.124141 0.011162 0.346796 0.719192 7 O 0.003549 -0.000078 -0.082141 0.000097 0.557379 -0.058518 8 C -0.066834 -0.007344 0.365042 0.005876 -0.048124 0.007277 9 H 0.001278 0.000112 -0.027584 -0.000166 -0.003473 0.000070 10 H 0.001291 0.000111 -0.027594 -0.000166 -0.003480 0.000071 11 H -0.004512 0.004754 -0.028693 0.000036 0.004744 -0.000067 7 8 9 10 11 1 C 0.003549 -0.066834 0.001278 0.001291 -0.004512 2 H -0.000078 -0.007344 0.000112 0.000111 0.004754 3 C -0.082141 0.365042 -0.027584 -0.027594 -0.028693 4 H 0.000097 0.005876 -0.000166 -0.000166 0.000036 5 C 0.557379 -0.048124 -0.003473 -0.003480 0.004744 6 H -0.058518 0.007277 0.000070 0.000071 -0.000067 7 O 7.978229 0.005421 0.003271 0.003289 0.000345 8 C 0.005421 5.147368 0.366433 0.366428 0.364810 9 H 0.003271 0.366433 0.545879 -0.031162 -0.027332 10 H 0.003289 0.366428 -0.031162 0.545859 -0.027329 11 H 0.000345 0.364810 -0.027332 -0.027329 0.554428 Mulliken atomic charges: 1 1 C -0.378034 2 H 0.168775 3 C 0.164090 4 H 0.158942 5 C 0.201465 6 H 0.097784 7 O -0.410843 8 C -0.506351 9 H 0.172674 10 H 0.172681 11 H 0.158817 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.050316 2 H 0.000000 3 C 0.164090 4 H 0.000000 5 C 0.299249 6 H 0.000000 7 O -0.410843 8 C -0.002180 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.031640 2 H 0.044996 3 C -0.126011 4 H 0.036880 5 C 0.783335 6 H -0.085219 7 O -0.661302 8 C 0.035768 9 H 0.003338 10 H 0.003400 11 H -0.003545 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.050236 2 H 0.000000 3 C -0.126011 4 H 0.000000 5 C 0.698116 6 H 0.000000 7 O -0.661302 8 C 0.038961 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 431.2421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0054 Y= -0.7672 Z= 0.0001 Tot= 3.1018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.6226 YY= -27.3359 ZZ= -30.5074 XY= -0.6122 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1339 YY= 3.1527 ZZ= -0.0188 XY= -0.6122 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.1663 YYY= -2.3820 ZZZ= 0.0014 XYY= 1.3809 XXY= -1.5937 XXZ= -0.0013 XZZ= 4.5928 YZZ= 1.6665 YYZ= 0.0003 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -317.7097 YYYY= -201.1824 ZZZZ= -35.3978 XXXY= 0.4869 XXXZ= 0.0030 YYYX= 2.4298 YYYZ= -0.0001 ZZZX= -0.0010 ZZZY= 0.0028 XXYY= -83.2864 XXZZ= -59.1949 YYZZ= -40.2635 XXYZ= -0.0023 YYXZ= -0.0007 ZZXY= -0.2902 N-N= 1.600561359027D+02 E-N=-8.582708106641D+02 KE= 2.290551044654D+02 Exact polarizability: 59.130 8.051 49.750 0.001 0.000 23.602 Approx polarizability: 99.760 25.119 70.797 0.001 0.001 33.426 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001014902 -0.000610791 -0.000002095 2 1 0.000370846 -0.000062253 0.000000424 3 6 0.001393823 -0.000059704 -0.000001428 4 1 0.000020797 0.000146016 0.000000196 5 6 -0.002545018 -0.000181890 0.000005773 6 1 0.000045313 -0.000017461 -0.000001564 7 8 0.001884357 0.000531468 -0.000001560 8 6 -0.000285242 0.000070582 0.000001638 9 1 -0.000077607 0.000092110 0.000212315 10 1 -0.000079120 0.000092266 -0.000214464 11 1 0.000286753 -0.000000341 0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.002545018 RMS 0.000654757 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.0561359027 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 160.0561359027 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) = -231.231624513 A.U. after 10 cycles Convg = 0.5432D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 87 NOA= 19 NOB= 19 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 44.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14581 -10.27269 -10.21516 -10.21257 -10.19175 Alpha occ. eigenvalues -- -1.03973 -0.81946 -0.70722 -0.64114 -0.53970 Alpha occ. eigenvalues -- -0.48776 -0.46398 -0.43117 -0.41440 -0.38979 Alpha occ. eigenvalues -- -0.38313 -0.37968 -0.28002 -0.25379 Alpha virt. eigenvalues -- -0.05875 0.05812 0.09775 0.12745 0.12895 Alpha virt. eigenvalues -- 0.14913 0.18097 0.18436 0.23770 0.28106 Alpha virt. eigenvalues -- 0.32806 0.38567 0.49516 0.50725 0.54778 Alpha virt. eigenvalues -- 0.56565 0.56812 0.61678 0.62994 0.66792 Alpha virt. eigenvalues -- 0.70974 0.71463 0.77082 0.80813 0.83797 Alpha virt. eigenvalues -- 0.85695 0.86440 0.89896 0.93098 0.95335 Alpha virt. eigenvalues -- 0.98035 1.00329 1.08713 1.13330 1.15501 Alpha virt. eigenvalues -- 1.21898 1.33618 1.36723 1.43577 1.53176 Alpha virt. eigenvalues -- 1.60846 1.64736 1.70700 1.78682 1.78914 Alpha virt. eigenvalues -- 1.86291 1.93005 1.95137 2.00303 2.05201 Alpha virt. eigenvalues -- 2.12637 2.15825 2.27428 2.33125 2.34327 Alpha virt. eigenvalues -- 2.38409 2.42790 2.48005 2.60870 2.65489 Alpha virt. eigenvalues -- 2.92285 2.95798 3.04499 3.88664 4.06707 Alpha virt. eigenvalues -- 4.15664 4.24844 4.48559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.165505 0.354429 0.592394 0.355690 -0.018115 0.000763 2 H 0.354429 0.555402 -0.017848 -0.041351 0.003642 -0.000331 3 C 0.592394 -0.017848 4.916766 -0.029948 0.297306 -0.127240 4 H 0.355690 -0.041351 -0.029948 0.551189 -0.009326 0.011414 5 C -0.018115 0.003642 0.297306 -0.009326 4.662453 0.350589 6 H 0.000763 -0.000331 -0.127240 0.011414 0.350589 0.711261 7 O 0.003592 -0.000081 -0.081861 0.000094 0.558625 -0.057006 8 C -0.068863 -0.007817 0.365080 0.005996 -0.046305 0.007243 9 H 0.001426 0.000110 -0.026588 -0.000164 -0.003505 0.000074 10 H 0.001439 0.000109 -0.026598 -0.000164 -0.003511 0.000075 11 H -0.005165 0.005083 -0.029678 0.000039 0.004857 -0.000068 7 8 9 10 11 1 C 0.003592 -0.068863 0.001426 0.001439 -0.005165 2 H -0.000081 -0.007817 0.000110 0.000109 0.005083 3 C -0.081861 0.365080 -0.026588 -0.026598 -0.029678 4 H 0.000094 0.005996 -0.000164 -0.000164 0.000039 5 C 0.558625 -0.046305 -0.003505 -0.003511 0.004857 6 H -0.057006 0.007243 0.000074 0.000075 -0.000068 7 O 7.956845 0.005867 0.003288 0.003307 0.000347 8 C 0.005867 5.150235 0.367079 0.367078 0.361026 9 H 0.003288 0.367079 0.536127 -0.029520 -0.028239 10 H 0.003307 0.367078 -0.029520 0.536081 -0.028234 11 H 0.000347 0.361026 -0.028239 -0.028234 0.577065 Mulliken atomic charges: 1 1 C -0.383097 2 H 0.148654 3 C 0.168215 4 H 0.156530 5 C 0.203291 6 H 0.103225 7 O -0.393017 8 C -0.506618 9 H 0.179912 10 H 0.179938 11 H 0.142967 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.077913 2 H 0.000000 3 C 0.168215 4 H 0.000000 5 C 0.306516 6 H 0.000000 7 O -0.393017 8 C -0.003801 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.052307 2 H 0.028133 3 C -0.099547 4 H 0.034760 5 C 0.761590 6 H -0.079792 7 O -0.628378 8 C 0.031650 9 H 0.009702 10 H 0.009780 11 H -0.015592 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.010586 2 H 0.000000 3 C -0.099547 4 H 0.000000 5 C 0.681798 6 H 0.000000 7 O -0.628378 8 C 0.035540 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 431.5312 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4377 Y= -0.6895 Z= 0.0001 Tot= 2.5334 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.9676 YY= -27.3909 ZZ= -30.4962 XY= -0.7084 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3494 YY= 3.2273 ZZ= 0.1220 XY= -0.7084 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.8735 YYY= -2.2250 ZZZ= 0.0014 XYY= 2.2066 XXY= -1.4181 XXZ= -0.0012 XZZ= 4.8862 YZZ= 1.8060 YYZ= 0.0003 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.9313 YYYY= -201.2988 ZZZZ= -35.3398 XXXY= -0.2284 XXXZ= 0.0026 YYYX= 2.3397 YYYZ= -0.0001 ZZZX= -0.0011 ZZZY= 0.0028 XXYY= -84.3234 XXZZ= -59.4212 YYZZ= -40.1815 XXYZ= -0.0021 YYXZ= -0.0010 ZZXY= -0.3822 N-N= 1.600561359027D+02 E-N=-8.582056460555D+02 KE= 2.290514380218D+02 Exact polarizability: 59.065 8.124 49.807 0.001 0.000 23.550 Approx polarizability: 99.269 25.294 71.021 0.001 0.001 33.369 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000493656 -0.000335070 -0.000002054 2 1 0.000171830 0.000198303 0.000000383 3 6 -0.000671692 0.000518918 -0.000001374 4 1 0.000212910 0.000191316 0.000000146 5 6 0.002657161 -0.000550429 0.000005821 6 1 0.000023734 0.000298188 -0.000001514 7 8 -0.001960570 -0.000333086 -0.000001607 8 6 -0.000066918 -0.000084324 0.000001548 9 1 0.000131767 0.000016409 -0.000011732 10 1 0.000129648 0.000016483 0.000009998 11 1 -0.000134213 0.000063291 0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.002657161 RMS 0.000620448 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.0561359027 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 160.0561359027 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) = -231.234172691 A.U. after 9 cycles Convg = 0.9704D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 87 NOA= 19 NOB= 19 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.47D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 44.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14558 -10.27220 -10.21229 -10.20916 -10.19292 Alpha occ. eigenvalues -- -1.03999 -0.81737 -0.70663 -0.63877 -0.53828 Alpha occ. eigenvalues -- -0.48560 -0.46220 -0.43194 -0.41382 -0.39002 Alpha occ. eigenvalues -- -0.38123 -0.38044 -0.27764 -0.25388 Alpha virt. eigenvalues -- -0.05686 0.05940 0.10175 0.12606 0.13403 Alpha virt. eigenvalues -- 0.15231 0.17779 0.18694 0.23947 0.28065 Alpha virt. eigenvalues -- 0.33227 0.38914 0.49763 0.50788 0.54761 Alpha virt. eigenvalues -- 0.56603 0.56967 0.61962 0.63287 0.67029 Alpha virt. eigenvalues -- 0.70954 0.71610 0.77073 0.81236 0.83949 Alpha virt. eigenvalues -- 0.85577 0.86177 0.90008 0.93515 0.95112 Alpha virt. eigenvalues -- 0.98267 1.00107 1.08634 1.13343 1.15801 Alpha virt. eigenvalues -- 1.22009 1.33822 1.36828 1.43721 1.53166 Alpha virt. eigenvalues -- 1.60778 1.65054 1.70704 1.78730 1.78904 Alpha virt. eigenvalues -- 1.86381 1.93169 1.95203 2.00288 2.05383 Alpha virt. eigenvalues -- 2.12642 2.16090 2.27492 2.33099 2.34378 Alpha virt. eigenvalues -- 2.38561 2.43044 2.48094 2.60855 2.65679 Alpha virt. eigenvalues -- 2.92336 2.95849 3.04550 3.88552 4.06933 Alpha virt. eigenvalues -- 4.15909 4.24799 4.48719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.153875 0.356622 0.593160 0.358281 -0.017498 0.000768 2 H 0.356622 0.543343 -0.019194 -0.038933 0.003580 -0.000317 3 C 0.593160 -0.019194 4.916138 -0.030797 0.302689 -0.123856 4 H 0.358281 -0.038933 -0.030797 0.536783 -0.009131 0.010891 5 C -0.017498 0.003580 0.302689 -0.009131 4.657619 0.352600 6 H 0.000768 -0.000317 -0.123856 0.010891 0.352600 0.699989 7 O 0.003519 -0.000080 -0.082322 0.000095 0.557279 -0.057078 8 C -0.068121 -0.007805 0.363007 0.005918 -0.047062 0.007299 9 H 0.001328 0.000115 -0.027241 -0.000163 -0.003357 0.000075 10 H 0.001341 0.000114 -0.027251 -0.000163 -0.003364 0.000076 11 H -0.004577 0.004950 -0.028973 0.000032 0.004747 -0.000066 7 8 9 10 11 1 C 0.003519 -0.068121 0.001328 0.001341 -0.004577 2 H -0.000080 -0.007805 0.000115 0.000114 0.004950 3 C -0.082322 0.363007 -0.027241 -0.027251 -0.028973 4 H 0.000095 0.005918 -0.000163 -0.000163 0.000032 5 C 0.557279 -0.047062 -0.003357 -0.003364 0.004747 6 H -0.057078 0.007299 0.000075 0.000076 -0.000066 7 O 7.972287 0.005932 0.003382 0.003401 0.000354 8 C 0.005932 5.152761 0.366060 0.366056 0.361926 9 H 0.003382 0.366060 0.547710 -0.031304 -0.028326 10 H 0.003401 0.366056 -0.031304 0.547677 -0.028321 11 H 0.000354 0.361926 -0.028326 -0.028321 0.571226 Mulliken atomic charges: 1 1 C -0.378698 2 H 0.157607 3 C 0.164639 4 H 0.167187 5 C 0.201898 6 H 0.109619 7 O -0.406770 8 C -0.505970 9 H 0.171722 10 H 0.171738 11 H 0.147029 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.053905 2 H 0.000000 3 C 0.164639 4 H 0.000000 5 C 0.311517 6 H 0.000000 7 O -0.406770 8 C -0.015482 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.036350 2 H 0.036041 3 C -0.119759 4 H 0.043277 5 C 0.771523 6 H -0.074477 7 O -0.649465 8 C 0.040228 9 H 0.001101 10 H 0.001174 11 H -0.013294 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042968 2 H 0.000000 3 C -0.119759 4 H 0.000000 5 C 0.697046 6 H 0.000000 7 O -0.649465 8 C 0.029209 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 431.3486 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7603 Y= -0.9670 Z= 0.0001 Tot= 2.9248 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.7887 YY= -27.3027 ZZ= -30.5177 XY= -0.5612 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2523 YY= 3.2337 ZZ= 0.0187 XY= -0.5612 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.7097 YYY= -3.5575 ZZZ= 0.0014 XYY= 1.7763 XXY= -1.9496 XXZ= -0.0012 XZZ= 4.7058 YZZ= 1.5732 YYZ= 0.0003 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.4525 YYYY= -200.9588 ZZZZ= -35.4275 XXXY= 0.5550 XXXZ= 0.0027 YYYX= 2.9794 YYYZ= -0.0002 ZZZX= -0.0010 ZZZY= 0.0026 XXYY= -83.5242 XXZZ= -59.2675 YYZZ= -40.3069 XXYZ= -0.0022 YYXZ= -0.0008 ZZXY= -0.2800 N-N= 1.600561359027D+02 E-N=-8.582501272308D+02 KE= 2.290540364463D+02 Exact polarizability: 59.055 8.061 49.593 0.001 0.000 23.617 Approx polarizability: 99.289 25.042 70.545 0.001 0.001 33.443 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000652651 -0.000443680 -0.000002055 2 1 0.000220127 -0.000007487 0.000000388 3 6 0.000423497 -0.000193788 -0.000001582 4 1 0.000014040 0.000317002 0.000000166 5 6 -0.000283662 -0.001737211 0.000005862 6 1 0.000021812 0.000656455 -0.000001579 7 8 0.000300844 0.001197574 -0.000001619 8 6 -0.000110038 0.000068330 0.000001848 9 1 0.000070044 0.000063439 0.000221021 10 1 0.000068487 0.000063330 -0.000222909 11 1 -0.000072500 0.000016036 0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.001737211 RMS 0.000432816 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.0561359027 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 160.0561359027 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) = -231.233089841 A.U. after 9 cycles Convg = 0.9930D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 87 NOA= 19 NOB= 19 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 44.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14873 -10.27578 -10.21406 -10.21164 -10.18616 Alpha occ. eigenvalues -- -1.04289 -0.81804 -0.70351 -0.64166 -0.54014 Alpha occ. eigenvalues -- -0.48769 -0.46389 -0.42815 -0.41522 -0.38574 Alpha occ. eigenvalues -- -0.38067 -0.38060 -0.27902 -0.25693 Alpha virt. eigenvalues -- -0.05988 0.05795 0.09921 0.12979 0.13272 Alpha virt. eigenvalues -- 0.15014 0.18609 0.18644 0.24082 0.27997 Alpha virt. eigenvalues -- 0.32942 0.38563 0.49591 0.51114 0.54885 Alpha virt. eigenvalues -- 0.56562 0.56687 0.61923 0.63055 0.66848 Alpha virt. eigenvalues -- 0.70996 0.71631 0.77353 0.80667 0.83701 Alpha virt. eigenvalues -- 0.85316 0.86937 0.90427 0.93317 0.95811 Alpha virt. eigenvalues -- 0.97924 0.99996 1.08571 1.13125 1.15774 Alpha virt. eigenvalues -- 1.21887 1.33581 1.36929 1.43749 1.52898 Alpha virt. eigenvalues -- 1.60615 1.64797 1.70663 1.78595 1.78800 Alpha virt. eigenvalues -- 1.86374 1.93196 1.95249 2.00303 2.05222 Alpha virt. eigenvalues -- 2.12780 2.15919 2.27633 2.33429 2.34339 Alpha virt. eigenvalues -- 2.38546 2.42887 2.48093 2.60610 2.65480 Alpha virt. eigenvalues -- 2.92196 2.95667 3.04359 3.88328 4.06782 Alpha virt. eigenvalues -- 4.15684 4.25064 4.48688 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.164877 0.356196 0.592011 0.354262 -0.019259 0.000674 2 H 0.356196 0.540520 -0.016619 -0.041020 0.003647 -0.000338 3 C 0.592011 -0.016619 4.909279 -0.031523 0.304882 -0.127540 4 H 0.354262 -0.041020 -0.031523 0.562524 -0.009851 0.011696 5 C -0.019259 0.003647 0.304882 -0.009851 4.663952 0.344523 6 H 0.000674 -0.000338 -0.127540 0.011696 0.344523 0.730837 7 O 0.003621 -0.000079 -0.081693 0.000096 0.558852 -0.058447 8 C -0.067614 -0.007352 0.366830 0.005954 -0.047379 0.007218 9 H 0.001376 0.000107 -0.026926 -0.000168 -0.003618 0.000070 10 H 0.001388 0.000107 -0.026936 -0.000168 -0.003625 0.000071 11 H -0.005082 0.004883 -0.029389 0.000043 0.004853 -0.000069 7 8 9 10 11 1 C 0.003621 -0.067614 0.001376 0.001388 -0.005082 2 H -0.000079 -0.007352 0.000107 0.000107 0.004883 3 C -0.081693 0.366830 -0.026926 -0.026936 -0.029389 4 H 0.000096 0.005954 -0.000168 -0.000168 0.000043 5 C 0.558852 -0.047379 -0.003618 -0.003625 0.004853 6 H -0.058447 0.007218 0.000070 0.000071 -0.000069 7 O 7.962633 0.005357 0.003180 0.003198 0.000338 8 C 0.005357 5.145252 0.367394 0.367392 0.364015 9 H 0.003180 0.367394 0.534385 -0.029398 -0.027251 10 H 0.003198 0.367392 -0.029398 0.534352 -0.027247 11 H 0.000338 0.364015 -0.027251 -0.027247 0.560105 Mulliken atomic charges: 1 1 C -0.382448 2 H 0.159948 3 C 0.167625 4 H 0.148153 5 C 0.203023 6 H 0.091306 7 O -0.397056 8 C -0.507065 9 H 0.180849 10 H 0.180866 11 H 0.154801 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.074347 2 H 0.000000 3 C 0.167625 4 H 0.000000 5 C 0.294328 6 H 0.000000 7 O -0.397056 8 C 0.009450 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.047715 2 H 0.037179 3 C -0.105794 4 H 0.028268 5 C 0.773617 6 H -0.090632 7 O -0.640154 8 C 0.027076 9 H 0.011938 10 H 0.012005 11 H -0.005786 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.017731 2 H 0.000000 3 C -0.105794 4 H 0.000000 5 C 0.682985 6 H 0.000000 7 O -0.640154 8 C 0.045233 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 431.4248 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6826 Y= -0.4888 Z= 0.0001 Tot= 2.7267 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.7983 YY= -27.4273 ZZ= -30.4860 XY= -0.7603 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2278 YY= 3.1433 ZZ= 0.0845 XY= -0.7603 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.3367 YYY= -1.0424 ZZZ= 0.0015 XYY= 1.8117 XXY= -1.0604 XXZ= -0.0013 XZZ= 4.7737 YZZ= 1.8991 YYZ= 0.0003 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1477 YYYY= -201.5560 ZZZZ= -35.3107 XXXY= -0.2967 XXXZ= 0.0029 YYYX= 1.7850 YYYZ= 0.0000 ZZZX= -0.0011 ZZZY= 0.0029 XXYY= -84.0872 XXZZ= -59.3473 YYZZ= -40.1404 XXYZ= -0.0023 YYXZ= -0.0009 ZZXY= -0.3930 N-N= 1.600561359027D+02 E-N=-8.582261337930D+02 KE= 2.290524887833D+02 Exact polarizability: 59.127 8.118 49.979 0.001 0.000 23.534 Approx polarizability: 99.701 25.381 71.302 0.001 0.001 33.354 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000843540 -0.000475794 -0.000002099 2 1 0.000355744 0.000137454 0.000000419 3 6 0.000250967 0.000650979 -0.000001218 4 1 0.000224926 -0.000009204 0.000000177 5 6 0.000458658 0.001041402 0.000005730 6 1 0.000046860 -0.000403044 -0.000001497 7 8 -0.000446251 -0.001015648 -0.000001548 8 6 -0.000256966 -0.000089084 0.000001304 9 1 -0.000013629 0.000057375 -0.000014362 10 1 -0.000015710 0.000057698 0.000012396 11 1 0.000238941 0.000047865 0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.001041402 RMS 0.000367293 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.0561359027 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 160.0561359027 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) = -231.233584389 A.U. after 9 cycles Convg = 0.6447D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 87 NOA= 19 NOB= 19 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.43D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 44.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14714 -10.27398 -10.21317 -10.21040 -10.18953 Alpha occ. eigenvalues -- -1.04144 -0.81768 -0.70507 -0.64021 -0.53919 Alpha occ. eigenvalues -- -0.48660 -0.46303 -0.42995 -0.41446 -0.38788 Alpha occ. eigenvalues -- -0.38113 -0.38052 -0.27834 -0.25540 Alpha virt. eigenvalues -- -0.05837 0.05869 0.10109 0.12826 0.13257 Alpha virt. eigenvalues -- 0.15152 0.18178 0.18647 0.24028 0.28020 Alpha virt. eigenvalues -- 0.33081 0.38738 0.49679 0.50954 0.54829 Alpha virt. eigenvalues -- 0.56556 0.56854 0.61933 0.63175 0.66942 Alpha virt. eigenvalues -- 0.70971 0.71619 0.77213 0.80953 0.83839 Alpha virt. eigenvalues -- 0.85431 0.86557 0.90236 0.93403 0.95458 Alpha virt. eigenvalues -- 0.98093 1.00053 1.08602 1.13234 1.15789 Alpha virt. eigenvalues -- 1.21948 1.33702 1.36879 1.43735 1.53032 Alpha virt. eigenvalues -- 1.60696 1.64926 1.70685 1.78664 1.78853 Alpha virt. eigenvalues -- 1.86378 1.93185 1.95227 2.00295 2.05303 Alpha virt. eigenvalues -- 2.12712 2.16005 2.27565 2.33263 2.34360 Alpha virt. eigenvalues -- 2.38551 2.42965 2.48092 2.60733 2.65580 Alpha virt. eigenvalues -- 2.92266 2.95758 3.04455 3.88440 4.06859 Alpha virt. eigenvalues -- 4.15799 4.24930 4.48703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.159255 0.356403 0.592613 0.356395 -0.018377 0.000731 2 H 0.356403 0.541927 -0.017905 -0.039966 0.003612 -0.000327 3 C 0.592613 -0.017905 4.912571 -0.031171 0.303777 -0.125701 4 H 0.356395 -0.039966 -0.031171 0.549473 -0.009480 0.011284 5 C -0.018377 0.003612 0.303777 -0.009480 4.660715 0.348716 6 H 0.000731 -0.000327 -0.125701 0.011284 0.348716 0.715202 7 O 0.003570 -0.000080 -0.081995 0.000096 0.558021 -0.057758 8 C -0.067853 -0.007576 0.365061 0.005935 -0.047209 0.007259 9 H 0.001404 0.000112 -0.027479 -0.000167 -0.003641 0.000071 10 H 0.001314 0.000109 -0.026700 -0.000164 -0.003349 0.000075 11 H -0.004832 0.004915 -0.029189 0.000038 0.004801 -0.000067 7 8 9 10 11 1 C 0.003570 -0.067853 0.001404 0.001314 -0.004832 2 H -0.000080 -0.007576 0.000112 0.000109 0.004915 3 C -0.081995 0.365061 -0.027479 -0.026700 -0.029189 4 H 0.000096 0.005935 -0.000167 -0.000164 0.000038 5 C 0.558021 -0.047209 -0.003641 -0.003349 0.004801 6 H -0.057758 0.007259 0.000071 0.000075 -0.000067 7 O 7.967501 0.005643 0.003338 0.003240 0.000346 8 C 0.005643 5.148810 0.365145 0.368248 0.363014 9 H 0.003338 0.365145 0.551327 -0.030334 -0.028601 10 H 0.003240 0.368248 -0.030334 0.530815 -0.026976 11 H 0.000346 0.363014 -0.028601 -0.026976 0.565622 Mulliken atomic charges: 1 1 C -0.380625 2 H 0.158775 3 C 0.166117 4 H 0.157727 5 C 0.202414 6 H 0.100516 7 O -0.401923 8 C -0.506479 9 H 0.168827 10 H 0.183720 11 H 0.150930 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.064123 2 H 0.000000 3 C 0.166117 4 H 0.000000 5 C 0.302930 6 H 0.000000 7 O -0.401923 8 C -0.003002 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.042053 2 H 0.036607 3 C -0.112802 4 H 0.035811 5 C 0.772532 6 H -0.082501 7 O -0.644821 8 C 0.033714 9 H 0.000710 10 H 0.012341 11 H -0.009537 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.030365 2 H 0.000000 3 C -0.112802 4 H 0.000000 5 C 0.690031 6 H 0.000000 7 O -0.644821 8 C 0.037227 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 431.3857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7216 Y= -0.7285 Z= -0.1131 Tot= 2.8196 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.7934 YY= -27.3635 ZZ= -30.5021 XY= -0.6608 XZ= 0.0136 YZ= -0.0587 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2404 YY= 3.1895 ZZ= 0.0509 XY= -0.6608 XZ= 0.0136 YZ= -0.0587 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.5241 YYY= -2.3047 ZZZ= -0.1771 XYY= 1.7933 XXY= -1.5057 XXZ= -0.1666 XZZ= 4.7397 YZZ= 1.7355 YYZ= -0.2421 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.2994 YYYY= -201.2419 ZZZZ= -35.3700 XXXY= 0.1290 XXXZ= 0.0291 YYYX= 2.3826 YYYZ= -0.3445 ZZZX= 0.0251 ZZZY= -0.1573 XXYY= -83.8020 XXZZ= -59.3073 YYZZ= -40.2237 XXYZ= 0.0191 YYXZ= 0.0534 ZZXY= -0.3363 N-N= 1.600561359027D+02 E-N=-8.582382453055D+02 KE= 2.290532570941D+02 Exact polarizability: 59.090 8.090 49.779 0.027 0.042 23.576 Approx polarizability: 99.495 25.211 70.911 0.022 0.032 33.398 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000743033 -0.000460908 0.000480603 2 1 0.000288620 0.000065891 -0.000234076 3 6 0.000336783 0.000222089 0.000027792 4 1 0.000118869 0.000169632 -0.000269828 5 6 0.000082602 -0.000358951 -0.000383420 6 1 0.000033364 0.000141905 -0.000074289 7 8 -0.000069681 0.000087315 0.000625011 8 6 -0.000186196 -0.000008869 -0.000159057 9 1 0.000163142 0.000119193 0.000172554 10 1 -0.000111407 -0.000006815 -0.000045471 11 1 0.000086937 0.000029519 -0.000139820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743033 RMS 0.000264168 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. 87 basis functions, 164 primitive gaussians, 87 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 160.0561359027 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 87 RedAO= T NBF= 87 NBsUse= 87 1.00D-06 NBFU= 87 The nuclear repulsion energy is now 160.0561359027 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) = -231.233584566 A.U. after 9 cycles Convg = 0.6523D-08 -V/T = 2.0095 S**2 = 0.0000 Range of M.O.s used for correlation: 1 87 NBasis= 87 NAE= 19 NBE= 19 NFC= 0 NFV= 0 NROrb= 87 NOA= 19 NOB= 19 NVA= 68 NVB= 68 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 34 with in-core refinement. Isotropic polarizability for W= 0.000000 44.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.14714 -10.27398 -10.21317 -10.21040 -10.18953 Alpha occ. eigenvalues -- -1.04144 -0.81768 -0.70507 -0.64021 -0.53919 Alpha occ. eigenvalues -- -0.48660 -0.46303 -0.42994 -0.41446 -0.38788 Alpha occ. eigenvalues -- -0.38113 -0.38052 -0.27834 -0.25540 Alpha virt. eigenvalues -- -0.05837 0.05869 0.10109 0.12826 0.13257 Alpha virt. eigenvalues -- 0.15152 0.18178 0.18647 0.24028 0.28020 Alpha virt. eigenvalues -- 0.33081 0.38738 0.49679 0.50954 0.54829 Alpha virt. eigenvalues -- 0.56557 0.56853 0.61933 0.63174 0.66942 Alpha virt. eigenvalues -- 0.70971 0.71619 0.77213 0.80953 0.83839 Alpha virt. eigenvalues -- 0.85431 0.86558 0.90235 0.93403 0.95458 Alpha virt. eigenvalues -- 0.98094 1.00053 1.08602 1.13234 1.15789 Alpha virt. eigenvalues -- 1.21948 1.33702 1.36879 1.43735 1.53032 Alpha virt. eigenvalues -- 1.60696 1.64926 1.70685 1.78664 1.78853 Alpha virt. eigenvalues -- 1.86378 1.93185 1.95227 2.00295 2.05303 Alpha virt. eigenvalues -- 2.12712 2.16005 2.27565 2.33263 2.34360 Alpha virt. eigenvalues -- 2.38551 2.42965 2.48092 2.60733 2.65580 Alpha virt. eigenvalues -- 2.92266 2.95758 3.04455 3.88440 4.06859 Alpha virt. eigenvalues -- 4.15799 4.24930 4.48703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.159257 0.356403 0.592613 0.356395 -0.018377 0.000731 2 H 0.356403 0.541928 -0.017904 -0.039966 0.003612 -0.000327 3 C 0.592613 -0.017904 4.912567 -0.031171 0.303778 -0.125701 4 H 0.356395 -0.039966 -0.031171 0.549473 -0.009480 0.011284 5 C -0.018377 0.003612 0.303778 -0.009480 4.660716 0.348716 6 H 0.000731 -0.000327 -0.125701 0.011284 0.348716 0.715200 7 O 0.003570 -0.000080 -0.081995 0.000096 0.558021 -0.057758 8 C -0.067854 -0.007576 0.365066 0.005935 -0.047210 0.007259 9 H 0.001302 0.000110 -0.026689 -0.000164 -0.003343 0.000074 10 H 0.001417 0.000111 -0.027488 -0.000167 -0.003648 0.000072 11 H -0.004833 0.004915 -0.029189 0.000038 0.004801 -0.000067 7 8 9 10 11 1 C 0.003570 -0.067854 0.001302 0.001417 -0.004833 2 H -0.000080 -0.007576 0.000110 0.000111 0.004915 3 C -0.081995 0.365066 -0.026689 -0.027488 -0.029189 4 H 0.000096 0.005935 -0.000164 -0.000167 0.000038 5 C 0.558021 -0.047210 -0.003343 -0.003648 0.004801 6 H -0.057758 0.007259 0.000074 0.000072 -0.000067 7 O 7.967501 0.005643 0.003221 0.003357 0.000346 8 C 0.005643 5.148807 0.368253 0.365143 0.363010 9 H 0.003221 0.368253 0.530838 -0.030333 -0.026980 10 H 0.003357 0.365143 -0.030333 0.551284 -0.028598 11 H 0.000346 0.363010 -0.026980 -0.028598 0.565642 Mulliken atomic charges: 1 1 C -0.380624 2 H 0.158774 3 C 0.166113 4 H 0.157727 5 C 0.202414 6 H 0.100517 7 O -0.401923 8 C -0.506476 9 H 0.183711 10 H 0.168850 11 H 0.150915 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.064122 2 H 0.000000 3 C 0.166113 4 H 0.000000 5 C 0.302931 6 H 0.000000 7 O -0.401923 8 C -0.002999 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.042053 2 H 0.036606 3 C -0.112802 4 H 0.035811 5 C 0.772532 6 H -0.082500 7 O -0.644821 8 C 0.033709 9 H 0.012278 10 H 0.000787 11 H -0.009546 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.030364 2 H 0.000000 3 C -0.112802 4 H 0.000000 5 C 0.690032 6 H 0.000000 7 O -0.644821 8 C 0.037227 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 431.3857 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7215 Y= -0.7285 Z= 0.1134 Tot= 2.8196 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.7935 YY= -27.3635 ZZ= -30.5020 XY= -0.6608 XZ= -0.0136 YZ= 0.0588 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2405 YY= 3.1895 ZZ= 0.0510 XY= -0.6608 XZ= -0.0136 YZ= 0.0588 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.5239 YYY= -2.3047 ZZZ= 0.1800 XYY= 1.7933 XXY= -1.5058 XXZ= 0.1642 XZZ= 4.7396 YZZ= 1.7357 YYZ= 0.2427 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.3000 YYYY= -201.2418 ZZZZ= -35.3696 XXXY= 0.1293 XXXZ= -0.0235 YYYX= 2.3825 YYYZ= 0.3444 ZZZX= -0.0271 ZZZY= 0.1628 XXYY= -83.8023 XXZZ= -59.3073 YYZZ= -40.2233 XXYZ= -0.0236 YYXZ= -0.0551 ZZXY= -0.3365 N-N= 1.600561359027D+02 E-N=-8.582382493262D+02 KE= 2.290532566050D+02 Exact polarizability: 59.091 8.090 49.779 -0.025 -0.041 23.576 Approx polarizability: 99.496 25.211 70.911 -0.020 -0.030 33.398 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000743017 -0.000461002 -0.000484755 2 1 0.000288598 0.000065926 0.000234884 3 6 0.000336728 0.000222286 -0.000030589 4 1 0.000118870 0.000169663 0.000270170 5 6 0.000082547 -0.000358990 0.000395013 6 1 0.000033350 0.000141952 0.000071212 7 8 -0.000069613 0.000087338 -0.000628178 8 6 -0.000185941 -0.000008904 0.000162193 9 1 -0.000109411 -0.000007015 0.000043070 10 1 0.000161488 0.000119213 -0.000173988 11 1 0.000086402 0.000029532 0.000140969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743017 RMS 0.000265191 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 5.6677088263D-04 Isotropic polarizability= 44.15 Bohr**3. 1 2 3 1 0.590932D+02 2 0.808898D+01 0.497812D+02 3 0.727555D-03 0.452223D-03 0.235758D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 6.0621203821D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 23 D= 9.2247262155D-04 Max difference in off-diagonal hyperpolarizabilities= 5.9781902814D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 0.171861D+02 K= 2 block: 1 2 1 -0.191075D+02 2 -0.151802D+02 -0.102060D+03 K= 3 block: 1 2 3 1 -0.413207D-01 2 0.124606D-02 -0.588713D-02 3 0.136847D+02 0.219757D+02 0.476998D-01 Full mass-weighted force constant matrix: Low frequencies --- 0.0009 0.0010 0.0012 1.0147 12.9493 16.4098 Low frequencies --- 128.9932 184.4715 263.8025 Diagonal vibrational polarizability: 5.0865607 3.5032033 8.1563573 Diagonal vibrational hyperpolarizability: -30.9086595 8.5378005 0.0219819 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 -- 128.9757 184.4692 263.7991 Red. masses -- 1.1257 2.4535 3.7876 Frc consts -- 0.0110 0.0492 0.1553 IR Inten -- 2.1877 3.1759 9.6348 Raman Activ -- 0.0945 1.6852 0.5385 Depolar (P) -- 0.7500 0.7500 0.7308 Depolar (U) -- 0.8571 0.8571 0.8444 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.16 0.12 0.02 0.00 2 1 0.00 0.00 0.07 0.00 0.00 0.42 0.08 -0.10 0.00 3 6 0.00 0.00 -0.02 0.00 0.00 -0.11 0.03 0.13 0.00 4 1 0.00 0.00 -0.03 0.00 0.00 0.15 0.24 0.04 0.00 5 6 0.00 0.00 -0.05 0.00 0.00 -0.23 0.01 0.02 0.00 6 1 0.00 0.00 -0.15 0.00 0.00 -0.64 -0.23 0.01 0.00 7 8 0.00 0.00 0.08 0.00 0.00 0.17 0.18 -0.24 0.00 8 6 0.00 0.00 -0.02 0.00 0.00 -0.05 -0.29 0.12 0.00 9 1 0.49 0.04 -0.32 -0.26 -0.06 0.13 -0.42 0.25 0.01 10 1 -0.49 -0.04 -0.32 0.26 0.06 0.13 -0.42 0.25 -0.01 11 1 0.00 0.00 0.53 0.00 0.00 -0.32 -0.37 -0.16 0.00 4 5 6 A A A Frequencies -- 401.3766 437.9345 628.1575 Red. masses -- 2.2509 2.2250 4.7020 Frc consts -- 0.2137 0.2514 1.0931 IR Inten -- 2.4159 6.2689 3.8547 Raman Activ -- 2.0101 7.6976 5.6363 Depolar (P) -- 0.6740 0.7500 0.3236 Depolar (U) -- 0.8052 0.8571 0.4889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.16 0.00 0.00 0.00 -0.06 0.25 0.14 0.00 2 1 -0.01 0.56 0.00 0.00 0.00 -0.22 0.28 0.21 0.00 3 6 0.08 -0.09 0.00 0.00 0.00 0.32 0.25 0.03 0.00 4 1 -0.54 0.10 0.00 0.00 0.00 -0.25 0.19 0.14 0.00 5 6 0.13 -0.04 0.00 0.00 0.00 -0.07 -0.07 -0.24 0.00 6 1 0.21 -0.03 0.00 0.00 0.00 -0.61 0.00 -0.24 0.00 7 8 0.08 0.05 0.00 0.00 0.00 0.01 -0.30 0.04 0.00 8 6 -0.10 -0.12 0.00 0.00 0.00 -0.05 -0.01 0.01 0.00 9 1 -0.20 -0.01 0.01 -0.06 0.36 -0.20 -0.24 0.23 0.02 10 1 -0.20 -0.01 -0.01 0.06 -0.36 -0.20 -0.24 0.23 -0.02 11 1 -0.17 -0.33 0.00 0.00 0.00 -0.27 -0.15 -0.47 0.00 7 8 9 A A A Frequencies -- 708.2478 835.7156 972.6837 Red. masses -- 1.0096 3.6902 1.3342 Frc consts -- 0.2984 1.5185 0.7437 IR Inten -- 0.2935 14.6927 37.5507 Raman Activ -- 3.9044 7.9668 0.4299 Depolar (P) -- 0.7500 0.1691 0.7500 Depolar (U) -- 0.8571 0.2893 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.12 0.11 0.00 0.00 0.00 0.17 2 1 0.00 0.00 0.64 0.16 0.21 0.00 0.00 0.00 -0.70 3 6 0.00 0.00 -0.01 0.04 0.08 0.00 0.00 0.00 -0.04 4 1 0.00 0.00 -0.68 0.13 0.12 0.00 0.00 0.00 -0.68 5 6 0.00 0.00 0.00 -0.19 0.25 0.00 0.00 0.00 -0.02 6 1 0.00 0.00 0.27 -0.45 0.24 0.00 0.00 0.00 0.08 7 8 0.00 0.00 0.00 0.01 -0.05 0.00 0.00 0.00 0.01 8 6 0.00 0.00 0.01 0.02 -0.33 0.00 0.00 0.00 -0.01 9 1 -0.01 0.14 -0.06 0.09 -0.39 -0.01 0.00 -0.05 0.02 10 1 0.01 -0.14 -0.06 0.09 -0.39 0.01 0.00 0.05 0.02 11 1 0.00 0.00 -0.11 0.04 -0.28 0.00 0.00 0.00 0.02 10 11 12 A A A Frequencies -- 984.1900 1023.4390 1050.4620 Red. masses -- 1.5296 1.5766 1.5119 Frc consts -- 0.8729 0.9730 0.9829 IR Inten -- 10.1524 0.3841 20.8561 Raman Activ -- 0.7672 4.8233 7.5387 Depolar (P) -- 0.5503 0.7500 0.5966 Depolar (U) -- 0.7099 0.8571 0.7474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.13 0.00 0.00 0.00 0.01 0.07 0.05 0.00 2 1 -0.30 -0.58 0.00 0.00 0.00 0.20 0.09 0.12 0.00 3 6 -0.05 0.06 0.00 0.00 0.00 -0.04 -0.01 0.03 0.00 4 1 0.63 0.23 0.00 0.00 0.00 -0.27 0.05 0.05 0.00 5 6 0.07 -0.07 0.00 0.00 0.00 0.21 0.06 -0.09 0.00 6 1 0.15 -0.07 0.00 0.00 0.00 -0.84 0.08 -0.09 0.00 7 8 0.01 0.02 0.00 0.00 0.00 -0.05 -0.02 0.01 0.00 8 6 0.01 -0.09 0.00 0.00 0.00 -0.06 -0.16 -0.03 0.00 9 1 -0.04 -0.04 0.01 0.00 -0.24 0.06 0.28 -0.36 -0.08 10 1 -0.04 -0.04 -0.01 0.00 0.24 0.06 0.28 -0.36 0.08 11 1 -0.02 -0.20 0.00 0.00 0.00 0.10 0.06 0.70 0.00 13 14 15 A A A Frequencies -- 1088.4563 1341.1857 1416.0074 Red. masses -- 1.5789 3.0490 1.2288 Frc consts -- 1.1021 3.2314 1.4516 IR Inten -- 0.8941 26.0667 3.8948 Raman Activ -- 1.6081 8.7099 20.5389 Depolar (P) -- 0.7500 0.4691 0.5121 Depolar (U) -- 0.8571 0.6387 0.6773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.10 -0.08 0.00 0.01 0.02 0.00 2 1 0.00 0.00 0.15 0.26 0.45 0.00 0.12 0.31 0.00 3 6 0.00 0.00 0.15 -0.27 0.27 0.00 -0.04 -0.07 0.00 4 1 0.00 0.00 -0.12 -0.30 -0.13 0.00 0.38 0.09 0.00 5 6 0.00 0.00 -0.07 0.08 -0.11 0.00 -0.05 0.07 0.00 6 1 0.00 0.00 0.27 0.35 -0.10 0.00 0.82 0.12 0.00 7 8 0.00 0.00 0.02 0.00 0.01 0.00 -0.02 -0.06 0.00 8 6 0.00 0.00 -0.15 0.08 -0.05 0.00 0.01 0.00 0.00 9 1 -0.03 -0.58 0.17 -0.10 -0.13 0.13 -0.06 0.08 0.00 10 1 0.03 0.58 0.17 -0.10 -0.13 -0.13 -0.06 0.08 0.00 11 1 0.00 0.00 0.31 -0.05 -0.46 0.00 0.04 0.12 0.00 16 17 18 A A A Frequencies -- 1441.7860 1478.7255 1503.7330 Red. masses -- 1.2755 1.1999 1.0442 Frc consts -- 1.5622 1.5458 1.3911 IR Inten -- 4.7515 0.5270 6.7544 Raman Activ -- 8.9291 17.1326 15.9102 Depolar (P) -- 0.7408 0.5223 0.7500 Depolar (U) -- 0.8511 0.6862 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 1 -0.06 -0.15 0.00 0.15 0.45 0.00 0.00 0.00 0.00 3 6 0.05 -0.02 0.00 -0.05 -0.08 0.00 0.00 0.00 0.02 4 1 -0.09 -0.01 0.00 0.53 0.09 0.00 0.00 0.00 -0.01 5 6 -0.03 0.03 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 6 1 0.24 0.05 0.00 -0.47 -0.07 0.00 0.00 0.00 0.00 7 8 -0.01 -0.02 0.00 0.02 0.03 0.00 0.00 0.00 0.00 8 6 -0.02 0.14 0.00 0.03 0.05 0.00 0.00 0.00 0.05 9 1 0.16 -0.50 0.19 -0.19 -0.18 0.23 0.39 -0.28 -0.05 10 1 0.16 -0.50 -0.19 -0.19 -0.18 -0.23 -0.39 0.28 -0.05 11 1 -0.19 -0.47 0.00 0.01 0.02 0.00 0.00 0.00 -0.72 19 20 21 A A A Frequencies -- 1519.7784 1718.1287 1798.8723 Red. masses -- 1.0632 4.6593 9.9935 Frc consts -- 1.4468 8.1037 19.0532 IR Inten -- 11.8460 5.3922 201.0398 Raman Activ -- 7.4011 23.1854 44.0355 Depolar (P) -- 0.7490 0.1557 0.3751 Depolar (U) -- 0.8565 0.2694 0.5456 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.00 0.29 0.24 0.00 0.00 0.02 0.00 2 1 -0.07 -0.27 0.00 0.10 -0.50 0.00 -0.01 -0.01 0.00 3 6 0.03 0.01 0.00 -0.31 -0.30 0.00 -0.06 -0.05 0.00 4 1 -0.27 -0.03 0.00 -0.49 0.15 0.00 -0.02 0.00 0.00 5 6 0.00 0.01 0.00 -0.02 -0.01 0.00 0.62 0.35 0.00 6 1 0.12 0.02 0.00 -0.17 -0.03 0.00 -0.44 0.22 0.00 7 8 -0.01 -0.01 0.00 0.05 0.02 0.00 -0.40 -0.26 0.00 8 6 0.05 -0.02 0.00 0.02 0.05 0.00 0.01 0.02 0.00 9 1 -0.44 -0.15 0.33 0.08 0.15 -0.09 0.05 -0.01 0.00 10 1 -0.44 -0.15 -0.33 0.08 0.15 0.09 0.05 -0.01 0.00 11 1 0.16 0.41 0.00 -0.05 -0.17 0.00 -0.03 -0.13 0.00 22 23 24 A A A Frequencies -- 2908.9236 3058.9206 3115.5524 Red. masses -- 1.0846 1.0357 1.1000 Frc consts -- 5.4075 5.7098 6.2911 IR Inten -- 113.1842 11.7665 11.3704 Raman Activ -- 92.0528 111.5131 71.3129 Depolar (P) -- 0.3055 0.0113 0.7500 Depolar (U) -- 0.4681 0.0223 0.8571 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 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.07 0.99 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.09 9 1 0.00 0.00 0.00 0.27 0.23 0.49 -0.33 -0.28 -0.56 10 1 0.00 0.00 0.00 0.27 0.23 -0.49 0.33 0.28 -0.56 11 1 -0.01 0.00 0.00 -0.49 0.14 0.00 0.00 0.00 0.02 25 26 27 A A A Frequencies -- 3141.9938 3158.8235 3239.2042 Red. masses -- 1.1039 1.0601 1.1159 Frc consts -- 6.4211 6.2325 6.8985 IR Inten -- 13.7997 5.8329 9.4003 Raman Activ -- 55.9682 94.5292 66.5361 Depolar (P) -- 0.7456 0.1129 0.7258 Depolar (U) -- 0.8542 0.2029 0.8411 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.05 0.00 -0.07 0.07 0.00 2 1 0.03 -0.01 0.00 0.60 -0.20 0.00 0.74 -0.23 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.02 0.00 -0.13 0.76 0.00 0.09 -0.62 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.15 -0.14 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.15 -0.14 0.30 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.82 0.24 0.00 0.04 -0.01 0.00 0.01 -0.01 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 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 Molecular mass: 70.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 209.94360 411.46395 610.34242 X 0.99991 -0.01344 0.00000 Y 0.01344 0.99991 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41256 0.21050 0.14191 Rotational constants (GHZ): 8.59631 4.38615 2.95693 Zero-point vibrational energy 236558.8 (Joules/Mol) 56.53891 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 185.57 265.41 379.55 577.49 630.09 (Kelvin) 903.78 1019.01 1202.41 1399.47 1416.03 1472.50 1511.38 1566.04 1929.66 2037.32 2074.41 2127.55 2163.53 2186.62 2472.00 2588.17 4185.29 4401.10 4482.58 4520.62 4544.84 4660.49 Zero-point correction= 0.090100 (Hartree/Particle) Thermal correction to Energy= 0.095783 Thermal correction to Enthalpy= 0.096727 Thermal correction to Gibbs Free Energy= 0.061469 Sum of electronic and zero-point Energies= -231.143442 Sum of electronic and thermal Energies= -231.137759 Sum of electronic and thermal Enthalpies= -231.136815 Sum of electronic and thermal Free Energies= -231.172073 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.105 19.097 74.207 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.657 Rotational 0.889 2.981 25.470 Vibrational 58.327 13.136 10.080 Vibration 1 0.611 1.924 2.961 Vibration 2 0.631 1.861 2.283 Vibration 3 0.670 1.739 1.636 Vibration 4 0.767 1.467 0.958 Vibration 5 0.798 1.387 0.833 Q Log10(Q) Ln(Q) Total Bot 0.532414D-28 -28.273751 -65.102717 Total V=0 0.147744D+14 13.169510 30.323917 Vib (Bot) 0.281130D-40 -40.551093 -93.372342 Vib (Bot) 1 0.158105D+01 0.198947 0.458092 Vib (Bot) 2 0.108711D+01 0.036272 0.083519 Vib (Bot) 3 0.734903D+00 -0.133770 -0.308017 Vib (Bot) 4 0.443615D+00 -0.352994 -0.812799 Vib (Bot) 5 0.395390D+00 -0.402974 -0.927882 Vib (V=0) 0.780131D+01 0.892168 2.054292 Vib (V=0) 1 0.215823D+01 0.334098 0.769289 Vib (V=0) 2 0.169658D+01 0.229574 0.528614 Vib (V=0) 3 0.138887D+01 0.142660 0.328487 Vib (V=0) 4 0.116843D+01 0.067601 0.155658 Vib (V=0) 5 0.113744D+01 0.055930 0.128783 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.230405D+08 7.362492 16.952764 Rotational 0.821959D+05 4.914850 11.316861 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000665798 0.000002115 0.000565000 2 1 0.000151020 -0.000000416 -0.000255059 3 6 0.000314073 0.000001382 -0.000251291 4 1 0.000198239 -0.000000179 -0.000060625 5 6 -0.000315756 -0.000005791 -0.000188274 6 1 0.000146056 0.000001534 0.000012047 7 8 0.000060940 0.000001584 0.000093446 8 6 -0.000060179 -0.000001576 0.000170161 9 1 0.000058885 -0.000099231 -0.000006759 10 1 0.000058438 0.000101162 -0.000004992 11 1 0.000054082 -0.000000583 -0.000073653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665798 RMS 0.000197884 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000666( 1) 0.000002( 12) 0.000565( 23) 2 H 0.000151( 2) 0.000000( 13) -0.000255( 24) 3 C 0.000314( 3) 0.000001( 14) -0.000251( 25) 4 H 0.000198( 4) 0.000000( 15) -0.000061( 26) 5 C -0.000316( 5) -0.000006( 16) -0.000188( 27) 6 H 0.000146( 6) 0.000002( 17) 0.000012( 28) 7 O 0.000061( 7) 0.000002( 18) 0.000093( 29) 8 C -0.000060( 8) -0.000002( 19) 0.000170( 30) 9 H 0.000059( 9) -0.000099( 20) -0.000007( 31) 10 H 0.000058( 10) 0.000101( 21) -0.000005( 32) 11 H 0.000054( 11) -0.000001( 22) -0.000074( 33) ------------------------------------------------------------------------ Internal Forces: Max 0.000665798 RMS 0.000197884 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 --- 0.00078 0.00435 0.01183 0.01308 0.01882 Eigenvalues --- 0.02038 0.06001 0.06382 0.07946 0.08793 Eigenvalues --- 0.09208 0.11250 0.11612 0.16419 0.17751 Eigenvalues --- 0.18971 0.24717 0.28857 0.41748 0.49985 Eigenvalues --- 0.70094 0.73582 0.81316 0.83050 0.94298 Eigenvalues --- 1.40984 1.66908 Angle between quadratic step and forces= 69.86 degrees. Linear search not attempted -- first point. TrRot= -0.000141 -0.000048 0.000146 -0.000009 -0.000031 -0.000009 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.56521 -0.00067 0.00000 -0.00072 -0.00093 -2.56614 Y1 0.00016 0.00000 0.00000 0.00021 0.00020 0.00036 Z1 2.17461 0.00056 0.00000 0.00094 0.00101 2.17562 X2 -2.57655 0.00015 0.00000 0.00235 0.00208 -2.57447 Y2 0.00029 0.00000 0.00000 0.00029 0.00028 0.00057 Z2 4.22871 -0.00026 0.00000 0.00019 0.00025 4.22896 X3 -0.41770 0.00031 0.00000 -0.00063 -0.00080 -0.41850 Y3 0.00006 0.00000 0.00000 0.00002 -0.00002 0.00003 Z3 0.82968 -0.00025 0.00000 -0.00038 -0.00024 0.82944 X4 -4.40120 0.00020 0.00000 0.00016 -0.00002 -4.40123 Y4 0.00013 0.00000 0.00000 0.00026 0.00029 0.00042 Z4 1.24788 -0.00006 0.00000 0.00024 0.00025 1.24813 X5 -0.62916 -0.00032 0.00000 -0.00062 -0.00070 -0.62986 Y5 -0.00005 -0.00001 0.00000 -0.00015 -0.00019 -0.00024 Z5 -1.96455 -0.00019 0.00000 -0.00056 -0.00044 -1.96499 X6 -2.59915 0.00015 0.00000 0.00051 0.00045 -2.59870 Y6 -0.00010 0.00000 0.00000 -0.00003 -0.00004 -0.00014 Z6 -2.70226 0.00001 0.00000 -0.00203 -0.00197 -2.70423 X7 1.17033 0.00006 0.00000 0.00079 0.00075 1.17108 Y7 -0.00012 0.00000 0.00000 -0.00036 -0.00042 -0.00054 Z7 -3.39366 0.00009 0.00000 0.00110 0.00128 -3.39238 X8 2.20138 -0.00006 0.00000 -0.00028 -0.00048 2.20090 Y8 -0.00001 0.00000 0.00000 0.00003 -0.00006 -0.00008 Z8 1.92945 0.00017 0.00000 -0.00031 -0.00009 1.92935 X9 3.26098 0.00006 0.00000 0.00043 0.00022 3.26120 Y9 -1.65764 -0.00010 0.00000 0.00046 0.00035 -1.65729 Z9 1.28334 -0.00001 0.00000 -0.00126 -0.00102 1.28232 X10 3.26213 0.00006 0.00000 -0.00054 -0.00069 3.26145 Y10 1.65585 0.00010 0.00000 0.00112 0.00102 1.65687 Z10 1.28080 0.00000 0.00000 0.00101 0.00125 1.28205 X11 2.15534 0.00005 0.00000 0.00038 0.00012 2.15546 Y11 0.00151 0.00000 0.00000 -0.00132 -0.00141 0.00010 Z11 3.99565 -0.00007 0.00000 -0.00050 -0.00028 3.99536 Item Value Threshold Converged? Maximum Force 0.000666 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.002078 0.001800 NO RMS Displacement 0.000798 0.001200 YES Predicted change in Energy=-9.114635D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C4H6O1|PCUSER|12-Dec-2010|0||# B3LYP /6-31G* POP=FULL GFPRINT FREQ=RAMAN||Methacrylaldehyde(CH2=C(CH3)CHO)| |0,1|C,-1.3574523871,0.0000823275,1.1507561207|H,-1.363451833,0.000151 4286,2.2377345562|C,-0.2210370992,0.0000302895,0.4390485585|H,-2.32901 52495,0.0000697897,0.660351038|C,-0.3329371159,-0.0000243585,-1.039595 1271|H,-1.3754104321,-0.0000545235,-1.4299761057|O,0.6193102653,-0.000 0627506,-1.7958467007|C,1.1649193819,-0.0000078747,1.0210196972|H,1.72 56345804,-0.8771839146,0.6791132093|H,1.7262469585,0.8762388225,0.6777 697802|H,1.1405571754,0.0007980998,2.114405632||Version=x86-Win32-G03R evB.04|State=1-A|HF=-231.2335424|RMSD=3.539e-009|RMSF=1.979e-004|Dipol 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Job cpu time: 0 days 0 hours 18 minutes 5.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 12 07:49:26 2010.