Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200457/Gau-17528.inp" -scrdir="/scratch/webmo-13362/200457/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17529. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 14-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- Anisole 180 ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.41953 B2 1.36534 B3 1.39808 B4 1.38513 B5 1.39499 B6 1.38731 B7 1.3946 B8 1.08099 B9 1.08386 B10 1.08283 B11 1.08376 B12 1.08295 B13 1.08797 B14 1.09439 B15 1.09439 A1 118.39196 A2 115.70951 A3 120.03307 A4 120.58111 A5 119.15588 A6 119.80807 A7 121.06882 A8 119.00838 A9 120.40559 A10 120.05039 A11 121.37039 A12 105.90037 A13 111.41297 A14 111.41528 D1 0.00231 D2 179.99771 D3 0.00069 D4 0.00167 D5 -0.00295 D6 -179.99308 D7 179.99934 D8 -179.99849 D9 -179.99768 D10 -179.99932 D11 179.99245 D12 -61.25602 D13 61.24293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4195 estimate D2E/DX2 ! ! R2 R(1,14) 1.088 estimate D2E/DX2 ! ! R3 R(1,15) 1.0944 estimate D2E/DX2 ! ! R4 R(1,16) 1.0944 estimate D2E/DX2 ! ! R5 R(2,3) 1.3653 estimate D2E/DX2 ! ! R6 R(3,4) 1.3981 estimate D2E/DX2 ! ! R7 R(3,8) 1.3946 estimate D2E/DX2 ! ! R8 R(4,5) 1.3851 estimate D2E/DX2 ! ! R9 R(4,13) 1.0829 estimate D2E/DX2 ! ! R10 R(5,6) 1.395 estimate D2E/DX2 ! ! R11 R(5,12) 1.0838 estimate D2E/DX2 ! ! R12 R(6,7) 1.3873 estimate D2E/DX2 ! ! R13 R(6,11) 1.0828 estimate D2E/DX2 ! ! R14 R(7,8) 1.3949 estimate D2E/DX2 ! ! R15 R(7,10) 1.0839 estimate D2E/DX2 ! ! R16 R(8,9) 1.081 estimate D2E/DX2 ! ! A1 A(2,1,14) 105.9004 estimate D2E/DX2 ! ! A2 A(2,1,15) 111.413 estimate D2E/DX2 ! ! A3 A(2,1,16) 111.4153 estimate D2E/DX2 ! ! A4 A(14,1,15) 109.3085 estimate D2E/DX2 ! ! A5 A(14,1,16) 109.3058 estimate D2E/DX2 ! ! A6 A(15,1,16) 109.4121 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.392 estimate D2E/DX2 ! ! A8 A(2,3,4) 115.7095 estimate D2E/DX2 ! ! A9 A(2,3,8) 124.4824 estimate D2E/DX2 ! ! A10 A(4,3,8) 119.8081 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.0331 estimate D2E/DX2 ! ! A12 A(3,4,13) 118.5965 estimate D2E/DX2 ! ! A13 A(5,4,13) 121.3704 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.5811 estimate D2E/DX2 ! ! A15 A(4,5,12) 119.3685 estimate D2E/DX2 ! ! A16 A(6,5,12) 120.0504 estimate D2E/DX2 ! ! A17 A(5,6,7) 119.1559 estimate D2E/DX2 ! ! A18 A(5,6,11) 120.4056 estimate D2E/DX2 ! ! A19 A(7,6,11) 120.4385 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.9608 estimate D2E/DX2 ! ! A21 A(6,7,10) 120.0308 estimate D2E/DX2 ! ! A22 A(8,7,10) 119.0084 estimate D2E/DX2 ! ! A23 A(3,8,7) 119.4611 estimate D2E/DX2 ! ! A24 A(3,8,9) 121.0688 estimate D2E/DX2 ! ! A25 A(7,8,9) 119.4701 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 179.9924 estimate D2E/DX2 ! ! D2 D(15,1,2,3) -61.256 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 61.2429 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 0.0023 estimate D2E/DX2 ! ! D5 D(1,2,3,8) -179.997 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 179.9977 estimate D2E/DX2 ! ! D7 D(2,3,4,13) -0.0023 estimate D2E/DX2 ! ! D8 D(8,3,4,5) -0.003 estimate D2E/DX2 ! ! D9 D(8,3,4,13) 179.9971 estimate D2E/DX2 ! ! D10 D(2,3,8,7) -179.9979 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0062 estimate D2E/DX2 ! ! D12 D(4,3,8,7) 0.0028 estimate D2E/DX2 ! ! D13 D(4,3,8,9) -179.9931 estimate D2E/DX2 ! ! D14 D(3,4,5,6) 0.0007 estimate D2E/DX2 ! ! D15 D(3,4,5,12) -180.0 estimate D2E/DX2 ! ! D16 D(13,4,5,6) -179.9993 estimate D2E/DX2 ! ! D17 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0017 estimate D2E/DX2 ! ! D19 D(4,5,6,11) -179.9985 estimate D2E/DX2 ! ! D20 D(12,5,6,7) -179.9977 estimate D2E/DX2 ! ! D21 D(12,5,6,11) 0.0022 estimate D2E/DX2 ! ! D22 D(5,6,7,8) -0.0018 estimate D2E/DX2 ! ! D23 D(5,6,7,10) 179.9984 estimate D2E/DX2 ! ! D24 D(11,6,7,8) 179.9984 estimate D2E/DX2 ! ! D25 D(11,6,7,10) -0.0014 estimate D2E/DX2 ! ! D26 D(6,7,8,3) -0.0005 estimate D2E/DX2 ! ! D27 D(6,7,8,9) 179.9955 estimate D2E/DX2 ! ! D28 D(10,7,8,3) 179.9993 estimate D2E/DX2 ! ! D29 D(10,7,8,9) -0.0047 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 80 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.419527 3 6 0 1.201106 0.000000 2.068745 4 6 0 2.333634 0.000051 1.248975 5 6 0 3.598336 0.000103 1.813867 6 6 0 3.756560 0.000091 3.199850 7 6 0 2.629506 -0.000009 4.008784 8 6 0 1.349071 -0.000060 3.455470 9 1 0 0.487569 -0.000212 4.108421 10 1 0 2.735984 -0.000046 5.087404 11 1 0 4.746594 0.000157 3.638425 12 1 0 4.468812 0.000143 1.168263 13 1 0 2.195993 0.000048 0.174810 14 1 0 -1.046347 -0.000138 -0.298067 15 1 0 0.489959 0.893300 -0.399547 16 1 0 0.490156 -0.893175 -0.399589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419527 0.000000 3 C 2.392146 1.365335 0.000000 4 C 2.646845 2.339858 1.398085 0.000000 5 C 4.029657 3.619879 2.410741 1.385125 0.000000 6 C 4.934652 4.157078 2.794592 2.414670 1.394986 7 C 4.794231 3.690333 2.409166 2.775624 2.399228 8 C 3.709483 2.442347 1.394597 2.416192 2.784610 9 H 4.137251 2.732742 2.160883 3.403585 3.865469 10 H 5.776443 4.575908 3.386467 3.859459 3.385218 11 H 5.980660 5.239625 3.877419 3.395857 2.155809 12 H 4.618996 4.475871 3.389509 2.136703 1.083759 13 H 2.202940 2.524223 2.139342 1.082948 2.157098 14 H 1.087973 2.011211 3.263869 3.717205 5.102287 15 H 1.094387 2.084964 2.719592 2.629574 3.919057 16 H 1.094388 2.084993 2.719537 2.629454 3.918943 6 7 8 9 10 6 C 0.000000 7 C 1.387308 0.000000 8 C 2.421022 1.394873 0.000000 9 H 3.392905 2.144254 1.080986 0.000000 10 H 2.145795 1.083863 2.141667 2.452301 0.000000 11 H 1.082827 2.149238 3.402446 4.284879 2.478325 12 H 2.152824 3.384023 3.868346 4.949225 4.285133 13 H 3.403856 3.858405 3.388216 4.288590 4.942183 14 H 5.941661 5.662231 4.452759 4.665837 6.580982 15 H 4.942081 4.980868 4.049361 4.595666 5.995776 16 H 4.941992 4.980795 4.049305 4.595600 5.995708 11 12 13 14 15 11 H 0.000000 12 H 2.485733 0.000000 13 H 4.301418 2.480455 0.000000 14 H 7.003866 5.706759 3.276641 0.000000 15 H 5.934802 4.368871 2.009561 1.780102 0.000000 16 H 5.934717 4.368739 2.009393 1.780074 1.786475 16 16 H 0.000000 Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 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 -2.703377 0.343133 -0.000006 2 8 0 -1.758597 -0.716324 0.000039 3 6 0 -0.430065 -0.401456 0.000007 4 6 0 -0.130413 0.964139 -0.000018 5 6 0 1.189459 1.384269 -0.000004 6 6 0 2.230003 0.455155 0.000021 7 6 0 1.927226 -0.898710 -0.000004 8 6 0 0.603317 -1.337953 -0.000016 9 1 0 0.394917 -2.398660 -0.000109 10 1 0 2.724581 -1.632865 -0.000011 11 1 0 3.260808 0.786753 0.000057 12 1 0 1.409447 2.445466 -0.000023 13 1 0 -0.948062 1.674228 -0.000049 14 1 0 -3.682693 -0.130813 -0.000107 15 1 0 -2.603610 0.967477 0.893260 16 1 0 -2.603512 0.967544 -0.893215 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0221865 1.6019036 1.2239763 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 280 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.3800176902 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.40D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -346.869297538 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15730 -10.23584 -10.22873 -10.17680 -10.17568 Alpha occ. eigenvalues -- -10.17396 -10.16875 -10.16762 -1.07276 -0.85699 Alpha occ. eigenvalues -- -0.76156 -0.75128 -0.70495 -0.61766 -0.59459 Alpha occ. eigenvalues -- -0.54608 -0.49344 -0.48161 -0.47730 -0.45346 Alpha occ. eigenvalues -- -0.43367 -0.41492 -0.38436 -0.37521 -0.36566 Alpha occ. eigenvalues -- -0.32869 -0.32665 -0.25944 -0.22931 Alpha virt. eigenvalues -- -0.01676 -0.00145 0.00045 0.01377 0.02228 Alpha virt. eigenvalues -- 0.03332 0.03881 0.04469 0.05072 0.06919 Alpha virt. eigenvalues -- 0.07414 0.07621 0.08757 0.09400 0.10859 Alpha virt. eigenvalues -- 0.11300 0.12653 0.13162 0.13392 0.14070 Alpha virt. eigenvalues -- 0.14878 0.15137 0.15139 0.15942 0.17868 Alpha virt. eigenvalues -- 0.18043 0.18577 0.19572 0.20275 0.20632 Alpha virt. eigenvalues -- 0.20775 0.21672 0.22124 0.22394 0.23586 Alpha virt. eigenvalues -- 0.24162 0.24467 0.25504 0.26183 0.27463 Alpha virt. eigenvalues -- 0.27660 0.28318 0.31217 0.32213 0.32876 Alpha virt. eigenvalues -- 0.34859 0.35564 0.36650 0.38232 0.41578 Alpha virt. eigenvalues -- 0.44338 0.47134 0.48793 0.49728 0.51659 Alpha virt. eigenvalues -- 0.51866 0.52845 0.52881 0.53219 0.53500 Alpha virt. eigenvalues -- 0.55268 0.57620 0.57980 0.59013 0.59581 Alpha virt. eigenvalues -- 0.61514 0.61741 0.63434 0.63722 0.64509 Alpha virt. eigenvalues -- 0.65099 0.67714 0.68187 0.70042 0.71186 Alpha virt. eigenvalues -- 0.72618 0.72909 0.74142 0.77073 0.77812 Alpha virt. eigenvalues -- 0.78539 0.78672 0.80430 0.81427 0.82818 Alpha virt. eigenvalues -- 0.83952 0.84862 0.85630 0.86653 0.88095 Alpha virt. eigenvalues -- 0.88358 0.91156 0.95946 1.00114 1.01407 Alpha virt. eigenvalues -- 1.05390 1.05756 1.10615 1.12911 1.14409 Alpha virt. eigenvalues -- 1.15713 1.17554 1.19299 1.22194 1.23498 Alpha virt. eigenvalues -- 1.24676 1.28798 1.30627 1.31586 1.32852 Alpha virt. eigenvalues -- 1.34780 1.34906 1.36720 1.40460 1.42303 Alpha virt. eigenvalues -- 1.43431 1.48368 1.50242 1.51800 1.53375 Alpha virt. eigenvalues -- 1.55469 1.57723 1.58413 1.63316 1.65440 Alpha virt. eigenvalues -- 1.67923 1.69018 1.78143 1.78843 1.80972 Alpha virt. eigenvalues -- 1.84874 1.89597 1.90872 1.94720 2.00365 Alpha virt. eigenvalues -- 2.05008 2.08308 2.16871 2.19435 2.20594 Alpha virt. eigenvalues -- 2.24716 2.25139 2.30791 2.32705 2.34813 Alpha virt. eigenvalues -- 2.39351 2.39536 2.43410 2.49171 2.61994 Alpha virt. eigenvalues -- 2.63485 2.63712 2.65153 2.67269 2.68053 Alpha virt. eigenvalues -- 2.74338 2.75610 2.77225 2.78579 2.82031 Alpha virt. eigenvalues -- 2.84123 2.84830 2.86734 2.89015 2.89656 Alpha virt. eigenvalues -- 2.97926 2.99290 3.05192 3.05285 3.11360 Alpha virt. eigenvalues -- 3.12019 3.12924 3.17938 3.19535 3.23733 Alpha virt. eigenvalues -- 3.25178 3.26473 3.30064 3.30264 3.30857 Alpha virt. eigenvalues -- 3.33474 3.36063 3.36423 3.38462 3.39656 Alpha virt. eigenvalues -- 3.42999 3.44222 3.46963 3.48118 3.56234 Alpha virt. eigenvalues -- 3.57282 3.58309 3.59016 3.60523 3.61895 Alpha virt. eigenvalues -- 3.64354 3.66055 3.74825 3.75801 3.76040 Alpha virt. eigenvalues -- 3.78254 3.84063 3.86149 3.88780 3.92403 Alpha virt. eigenvalues -- 3.93849 3.94985 3.97433 3.98584 4.05533 Alpha virt. eigenvalues -- 4.11999 4.16646 4.25890 4.44855 4.54561 Alpha virt. eigenvalues -- 4.63016 4.81185 4.85227 5.03729 5.27292 Alpha virt. eigenvalues -- 5.48664 5.90271 6.99525 7.03308 7.07662 Alpha virt. eigenvalues -- 7.46568 7.49497 23.68259 23.97665 24.00581 Alpha virt. eigenvalues -- 24.01946 24.11336 24.12305 24.14120 50.05115 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.854155 0.223820 -0.174972 -0.085808 -0.034803 0.009004 2 O 0.223820 8.426512 0.503873 0.101006 0.035628 -0.031527 3 C -0.174972 0.503873 6.196955 0.292520 0.124535 -0.533483 4 C -0.085808 0.101006 0.292520 6.084709 0.161858 0.012751 5 C -0.034803 0.035628 0.124535 0.161858 6.065029 0.288839 6 C 0.009004 -0.031527 -0.533483 0.012751 0.288839 5.222011 7 C 0.004094 -0.002173 0.074870 -0.399853 0.273337 0.314930 8 C 0.105143 -0.678460 -0.611746 -0.868645 -0.849361 0.430135 9 H 0.000939 0.003358 -0.049134 0.039197 -0.010538 0.021420 10 H 0.000069 -0.000341 0.022203 -0.004145 0.024067 -0.067741 11 H 0.000225 0.000250 -0.006871 0.048588 -0.091516 0.441263 12 H 0.001101 -0.000508 0.009421 -0.066263 0.428252 -0.054677 13 H 0.000469 -0.010260 -0.137186 0.478357 -0.019574 0.032059 14 H 0.400903 -0.056757 0.031137 -0.018898 -0.006206 0.000183 15 H 0.417089 -0.030403 -0.054406 0.034410 0.026426 -0.000048 16 H 0.417076 -0.030396 -0.054341 0.034352 0.026376 -0.000050 7 8 9 10 11 12 1 C 0.004094 0.105143 0.000939 0.000069 0.000225 0.001101 2 O -0.002173 -0.678460 0.003358 -0.000341 0.000250 -0.000508 3 C 0.074870 -0.611746 -0.049134 0.022203 -0.006871 0.009421 4 C -0.399853 -0.868645 0.039197 -0.004145 0.048588 -0.066263 5 C 0.273337 -0.849361 -0.010538 0.024067 -0.091516 0.428252 6 C 0.314930 0.430135 0.021420 -0.067741 0.441263 -0.054677 7 C 5.194878 0.322090 -0.091638 0.429491 -0.081467 0.035616 8 C 0.322090 7.961010 0.427808 -0.069674 0.026759 -0.020860 9 H -0.091638 0.427808 0.575875 -0.006715 -0.000396 0.000116 10 H 0.429491 -0.069674 -0.006715 0.595139 -0.005720 -0.000478 11 H -0.081467 0.026759 -0.000396 -0.005720 0.594968 -0.005471 12 H 0.035616 -0.020860 0.000116 -0.000478 -0.005471 0.599895 13 H -0.007844 -0.000614 -0.000385 0.000105 -0.000423 -0.006206 14 H 0.000145 0.015363 -0.000081 0.000000 0.000000 -0.000004 15 H 0.000145 -0.018127 0.000092 -0.000002 0.000002 0.000068 16 H 0.000146 -0.018085 0.000092 -0.000002 0.000002 0.000068 13 14 15 16 1 C 0.000469 0.400903 0.417089 0.417076 2 O -0.010260 -0.056757 -0.030403 -0.030396 3 C -0.137186 0.031137 -0.054406 -0.054341 4 C 0.478357 -0.018898 0.034410 0.034352 5 C -0.019574 -0.006206 0.026426 0.026376 6 C 0.032059 0.000183 -0.000048 -0.000050 7 C -0.007844 0.000145 0.000145 0.000146 8 C -0.000614 0.015363 -0.018127 -0.018085 9 H -0.000385 -0.000081 0.000092 0.000092 10 H 0.000105 0.000000 -0.000002 -0.000002 11 H -0.000423 0.000000 0.000002 0.000002 12 H -0.006206 -0.000004 0.000068 0.000068 13 H 0.595694 0.000941 -0.004630 -0.004631 14 H 0.000941 0.553861 -0.027777 -0.027778 15 H -0.004630 -0.027777 0.578481 -0.053318 16 H -0.004631 -0.027778 -0.053318 0.578493 Mulliken charges: 1 1 C -0.138505 2 O -0.453622 3 C 0.366625 4 C 0.155864 5 C -0.442349 6 C -0.085069 7 C -0.066766 8 C -0.152736 9 H 0.089989 10 H 0.083743 11 H 0.079808 12 H 0.079929 13 H 0.084127 14 H 0.134968 15 H 0.131999 16 H 0.131995 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.260457 2 O -0.453622 3 C 0.366625 4 C 0.239991 5 C -0.362420 6 C -0.005261 7 C 0.016977 8 C -0.062747 Electronic spatial extent (au): = 966.1976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7160 Y= 1.1245 Z= -0.0001 Tot= 1.3331 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3504 YY= -45.1612 ZZ= -51.6193 XY= -3.5179 XZ= 0.0003 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6933 YY= 0.8825 ZZ= -5.5757 XY= -3.5179 XZ= 0.0003 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.2720 YYY= -2.0986 ZZZ= 0.0002 XYY= 2.2286 XXY= 4.5491 XXZ= -0.0004 XZZ= -8.5328 YZZ= -0.6210 YYZ= -0.0009 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -822.1319 YYYY= -314.9208 ZZZZ= -67.2770 XXXY= -5.5625 XXXZ= 0.0042 YYYX= -0.5372 YYYZ= 0.0010 ZZZX= -0.0005 ZZZY= 0.0001 XXYY= -203.6069 XXZZ= -175.1732 YYZZ= -74.0599 XXYZ= 0.0009 YYXZ= -0.0001 ZZXY= -0.5675 N-N= 3.473800176902D+02 E-N=-1.502236539285D+03 KE= 3.454469417272D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005536191 -0.000000933 0.000566307 2 8 -0.014236881 -0.000005683 0.018421510 3 6 0.013091548 0.000000342 -0.026407125 4 6 0.009058195 0.000001899 0.006299634 5 6 0.004280785 -0.000000663 0.002587887 6 6 0.002055040 0.000000688 -0.004220257 7 6 -0.004620941 0.000000884 -0.001877272 8 6 -0.006224828 -0.000003488 0.000319115 9 1 -0.002978511 0.000003556 -0.001303569 10 1 -0.000532834 -0.000000436 -0.000210225 11 1 0.000053456 -0.000000864 -0.000071333 12 1 0.000602912 0.000000630 0.000237313 13 1 0.008563484 0.000001563 0.005420786 14 1 -0.000453868 0.000002796 0.001141723 15 1 -0.001560789 -0.000157449 -0.000454213 16 1 -0.001560578 0.000157157 -0.000450280 ------------------------------------------------------------------- Cartesian Forces: Max 0.026407125 RMS 0.006115452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054767894 RMS 0.009905828 Search for a local minimum. Step number 1 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01433 0.02137 0.02146 0.02150 0.02158 Eigenvalues --- 0.02185 0.02188 0.02205 0.02212 0.02223 Eigenvalues --- 0.02243 0.10050 0.10658 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.23485 0.25000 Eigenvalues --- 0.25000 0.34310 0.34311 0.35048 0.35532 Eigenvalues --- 0.35544 0.35641 0.35655 0.35875 0.42415 Eigenvalues --- 0.42496 0.42532 0.46254 0.46496 0.47214 Eigenvalues --- 0.47828 0.51884 RFO step: Lambda=-2.46937604D-02 EMin= 1.43348032D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.20017731 RMS(Int)= 0.01052773 Iteration 2 RMS(Cart)= 0.02477755 RMS(Int)= 0.00012570 Iteration 3 RMS(Cart)= 0.00035982 RMS(Int)= 0.00003509 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68252 -0.00083 0.00000 -0.00185 -0.00185 2.68067 R2 2.05597 0.00013 0.00000 0.00034 0.00034 2.05631 R3 2.06809 -0.00067 0.00000 -0.00181 -0.00181 2.06628 R4 2.06809 -0.00067 0.00000 -0.00182 -0.00182 2.06628 R5 2.58011 0.01141 0.00000 0.02098 0.02098 2.60109 R6 2.64200 0.01272 0.00000 0.02707 0.02708 2.66908 R7 2.63541 -0.00372 0.00000 -0.00759 -0.00755 2.62785 R8 2.61751 0.00370 0.00000 0.00809 0.00807 2.62557 R9 2.04647 -0.00646 0.00000 -0.01694 -0.01694 2.02953 R10 2.63614 -0.00491 0.00000 -0.01001 -0.01005 2.62609 R11 2.04801 0.00035 0.00000 0.00091 0.00091 2.04892 R12 2.62163 0.00124 0.00000 0.00166 0.00166 2.62329 R13 2.04625 0.00002 0.00000 0.00006 0.00006 2.04630 R14 2.63593 -0.00346 0.00000 -0.00789 -0.00786 2.62807 R15 2.04820 -0.00026 0.00000 -0.00069 -0.00069 2.04751 R16 2.04277 0.00158 0.00000 0.00412 0.00412 2.04689 A1 1.84831 -0.00306 0.00000 -0.01926 -0.01926 1.82905 A2 1.94452 0.00165 0.00000 0.01036 0.01026 1.95479 A3 1.94456 0.00165 0.00000 0.01033 0.01023 1.95480 A4 1.90779 -0.00052 0.00000 -0.00550 -0.00551 1.90229 A5 1.90775 -0.00052 0.00000 -0.00548 -0.00548 1.90226 A6 1.90960 0.00063 0.00000 0.00814 0.00798 1.91758 A7 2.06633 0.03028 0.00000 0.11010 0.11010 2.17643 A8 2.01951 0.05477 0.00000 0.19865 0.19863 2.21814 A9 2.17263 -0.04792 0.00000 -0.17478 -0.17480 1.99783 A10 2.09105 -0.00685 0.00000 -0.02387 -0.02383 2.06722 A11 2.09497 0.00126 0.00000 0.00796 0.00794 2.10292 A12 2.06990 0.00735 0.00000 0.03918 0.03918 2.10908 A13 2.11831 -0.00861 0.00000 -0.04714 -0.04713 2.07119 A14 2.10454 -0.00005 0.00000 0.00098 0.00092 2.10546 A15 2.08337 0.00058 0.00000 0.00250 0.00253 2.08590 A16 2.09527 -0.00053 0.00000 -0.00348 -0.00345 2.09183 A17 2.07966 -0.00097 0.00000 -0.00610 -0.00614 2.07352 A18 2.10147 0.00038 0.00000 0.00250 0.00251 2.10399 A19 2.10205 0.00059 0.00000 0.00361 0.00363 2.10568 A20 2.11116 0.00225 0.00000 0.00537 0.00539 2.11656 A21 2.09493 -0.00061 0.00000 0.00006 0.00005 2.09499 A22 2.07709 -0.00163 0.00000 -0.00544 -0.00544 2.07164 A23 2.08499 0.00437 0.00000 0.01566 0.01571 2.10070 A24 2.11305 -0.00507 0.00000 -0.02345 -0.02348 2.08957 A25 2.08515 0.00070 0.00000 0.00780 0.00777 2.09291 D1 3.14146 0.00000 0.00000 0.00005 0.00005 3.14151 D2 -1.06912 -0.00158 0.00000 -0.01260 -0.01272 -1.08183 D3 1.06889 0.00159 0.00000 0.01268 0.01280 1.08169 D4 0.00004 0.00000 0.00000 0.00005 0.00005 0.00009 D5 -3.14154 0.00000 0.00000 0.00003 0.00003 -3.14151 D6 3.14155 0.00000 0.00000 0.00001 0.00000 3.14156 D7 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D8 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D9 3.14154 0.00000 0.00000 0.00003 0.00003 3.14157 D10 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D11 0.00011 0.00000 0.00000 -0.00003 -0.00003 0.00008 D12 0.00005 0.00000 0.00000 -0.00003 -0.00002 0.00002 D13 -3.14147 0.00000 0.00000 -0.00005 -0.00005 -3.14152 D14 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D19 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D20 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D21 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D22 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 D23 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D24 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D25 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D26 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D27 3.14151 0.00000 0.00000 0.00003 0.00003 3.14154 D28 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00005 Item Value Threshold Converged? Maximum Force 0.054768 0.000450 NO RMS Force 0.009906 0.000300 NO Maximum Displacement 0.715349 0.001800 NO RMS Displacement 0.216007 0.001200 NO Predicted change in Energy=-1.346249D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.222669 -0.000029 0.012119 2 8 0 0.072580 0.000004 1.399600 3 6 0 1.342514 0.000009 1.930489 4 6 0 2.562943 0.000088 1.219526 5 6 0 3.774722 0.000125 1.899235 6 6 0 3.807345 0.000081 3.288522 7 6 0 2.606952 -0.000021 3.985739 8 6 0 1.385711 -0.000059 3.320417 9 1 0 0.462195 -0.000184 3.886430 10 1 0 2.609131 -0.000070 5.069232 11 1 0 4.752553 0.000128 3.816879 12 1 0 4.702164 0.000183 1.337602 13 1 0 2.574539 0.000122 0.145605 14 1 0 -1.309540 -0.000111 -0.040725 15 1 0 0.157842 0.894961 -0.487669 16 1 0 0.157954 -0.894974 -0.487661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.418547 0.000000 3 C 2.475871 1.376435 0.000000 4 C 3.036028 2.496864 1.412414 0.000000 5 C 4.420446 3.735705 2.432409 1.389393 0.000000 6 C 5.193826 4.185270 2.814187 2.414390 1.389670 7 C 4.878156 3.620933 2.413060 2.766563 2.391064 8 C 3.678549 2.326768 1.390599 2.408239 2.779772 9 H 3.934378 2.517166 2.144917 3.394925 3.862872 10 H 5.795989 4.460974 3.384676 3.849983 3.377497 11 H 6.263309 5.267389 3.897029 3.397151 2.152559 12 H 5.100086 4.629998 3.411563 2.142477 1.084242 13 H 2.800391 2.798625 2.168800 1.073983 2.125007 14 H 1.088155 1.996195 3.304402 4.072389 5.441798 15 H 1.093427 2.090455 2.837582 3.082178 4.424914 16 H 1.093427 2.090462 2.837539 3.082141 4.424871 6 7 8 9 10 6 C 0.000000 7 C 1.388184 0.000000 8 C 2.421844 1.390713 0.000000 9 H 3.398164 2.147054 1.083168 0.000000 10 H 2.146310 1.083496 2.134271 2.451194 0.000000 11 H 1.082858 2.152236 3.403249 4.290922 2.482469 12 H 2.146343 3.376765 3.863990 4.947106 4.278534 13 H 3.376053 3.840270 3.390094 4.296018 4.923748 14 H 6.104621 5.617056 4.308324 4.308317 6.439538 15 H 5.327222 5.177887 4.100029 4.475116 6.139141 16 H 5.327169 5.177822 4.099966 4.475029 6.139071 11 12 13 14 15 11 H 0.000000 12 H 2.479789 0.000000 13 H 4.268723 2.438779 0.000000 14 H 7.185408 6.167687 3.888546 0.000000 15 H 6.359342 4.978263 2.653714 1.775985 0.000000 16 H 6.359294 4.978226 2.653697 1.775970 1.789935 16 16 H 0.000000 Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 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 -2.871381 0.301941 -0.000022 2 8 0 -1.774394 -0.597445 0.000048 3 6 0 -0.450966 -0.219144 0.000008 4 6 0 0.058358 1.098241 -0.000001 5 6 0 1.429289 1.323988 -0.000001 6 6 0 2.322269 0.259202 0.000006 7 6 0 1.820012 -1.034936 -0.000009 8 6 0 0.450674 -1.277828 -0.000011 9 1 0 0.082757 -2.296597 -0.000067 10 1 0 2.498269 -1.879880 -0.000018 11 1 0 3.390477 0.436716 0.000025 12 1 0 1.803008 2.341786 -0.000010 13 1 0 -0.603162 1.944309 -0.000008 14 1 0 -3.753321 -0.335447 -0.000051 15 1 0 -2.886231 0.929973 0.894930 16 1 0 -2.886168 0.929928 -0.895005 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1623648 1.4980598 1.1697950 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 280 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5783901170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.80D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200457/Gau-17529.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999570 0.000002 0.000000 0.029334 Ang= 3.36 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -346.873828690 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0043 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006756893 -0.000000179 0.001134544 2 8 0.003402452 -0.000001722 0.007988380 3 6 0.004287528 0.000001074 -0.010584826 4 6 -0.014879304 -0.000000256 0.000970149 5 6 0.000231134 -0.000000618 0.003410736 6 6 0.001726685 0.000000849 -0.001920248 7 6 -0.004059849 0.000000202 0.001891823 8 6 0.003067422 -0.000002762 0.006978720 9 1 -0.000844073 0.000002401 -0.001900262 10 1 0.000258143 -0.000000255 0.000361434 11 1 -0.000073261 -0.000000696 0.000058159 12 1 -0.000928632 0.000000387 -0.000737603 13 1 -0.002175637 0.000000504 -0.006704784 14 1 -0.000042168 0.000001351 -0.000872354 15 1 0.001635439 0.000339628 -0.000037276 16 1 0.001637228 -0.000339906 -0.000036593 ------------------------------------------------------------------- Cartesian Forces: Max 0.014879304 RMS 0.003633161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030971297 RMS 0.005320623 Search for a local minimum. Step number 2 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.53D-03 DEPred=-1.35D-02 R= 3.37D-01 Trust test= 3.37D-01 RLast= 3.01D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01433 0.02134 0.02146 0.02150 0.02158 Eigenvalues --- 0.02185 0.02188 0.02203 0.02212 0.02223 Eigenvalues --- 0.02243 0.09946 0.10747 0.15858 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16107 0.21793 0.22001 0.22656 0.23692 Eigenvalues --- 0.34108 0.34310 0.34464 0.35048 0.35532 Eigenvalues --- 0.35544 0.35655 0.35873 0.37329 0.42411 Eigenvalues --- 0.42521 0.43775 0.46423 0.47146 0.47682 Eigenvalues --- 0.48239 0.57016 RFO step: Lambda=-1.02171309D-03 EMin= 1.43348033D-02 Quartic linear search produced a step of -0.40477. Iteration 1 RMS(Cart)= 0.09010376 RMS(Int)= 0.00250503 Iteration 2 RMS(Cart)= 0.00559913 RMS(Int)= 0.00001692 Iteration 3 RMS(Cart)= 0.00001410 RMS(Int)= 0.00001578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68067 -0.00225 0.00075 -0.00382 -0.00307 2.67759 R2 2.05631 0.00008 -0.00014 0.00026 0.00012 2.05643 R3 2.06628 0.00087 0.00073 0.00087 0.00161 2.06789 R4 2.06628 0.00087 0.00074 0.00087 0.00161 2.06789 R5 2.60109 -0.01552 -0.00849 -0.00974 -0.01823 2.58286 R6 2.66908 -0.01466 -0.01096 -0.00940 -0.02035 2.64872 R7 2.62785 0.00384 0.00306 0.00188 0.00495 2.63280 R8 2.62557 0.00148 -0.00326 0.00451 0.00125 2.62682 R9 2.02953 0.00668 0.00686 0.00521 0.01206 2.04160 R10 2.62609 0.00164 0.00407 -0.00148 0.00258 2.62868 R11 2.04892 -0.00041 -0.00037 -0.00037 -0.00074 2.04818 R12 2.62329 0.00321 -0.00067 0.00514 0.00447 2.62776 R13 2.04630 -0.00004 -0.00002 -0.00004 -0.00006 2.04624 R14 2.62807 -0.00246 0.00318 -0.00572 -0.00254 2.62553 R15 2.04751 0.00036 0.00028 0.00036 0.00065 2.04816 R16 2.04689 -0.00027 -0.00167 0.00099 -0.00068 2.04622 A1 1.82905 0.00243 0.00780 0.00809 0.01588 1.84493 A2 1.95479 -0.00145 -0.00415 -0.00487 -0.00907 1.94572 A3 1.95480 -0.00145 -0.00414 -0.00488 -0.00907 1.94573 A4 1.90229 0.00063 0.00223 0.00444 0.00667 1.90895 A5 1.90226 0.00063 0.00222 0.00446 0.00667 1.90893 A6 1.91758 -0.00056 -0.00323 -0.00600 -0.00930 1.90828 A7 2.17643 -0.03097 -0.04457 -0.03994 -0.08451 2.09192 A8 2.21814 -0.01619 -0.08040 0.02250 -0.05790 2.16023 A9 1.99783 0.00865 0.07075 -0.03216 0.03858 2.03641 A10 2.06722 0.00754 0.00964 0.00966 0.01932 2.08654 A11 2.10292 -0.00379 -0.00322 -0.00942 -0.01264 2.09028 A12 2.10908 -0.00038 -0.01586 0.00576 -0.01010 2.09899 A13 2.07119 0.00417 0.01908 0.00366 0.02274 2.09392 A14 2.10546 0.00116 -0.00037 0.00347 0.00309 2.10855 A15 2.08590 -0.00172 -0.00102 -0.00527 -0.00629 2.07961 A16 2.09183 0.00055 0.00140 0.00180 0.00320 2.09503 A17 2.07352 0.00060 0.00249 0.00190 0.00438 2.07790 A18 2.10399 -0.00021 -0.00102 -0.00072 -0.00173 2.10225 A19 2.10568 -0.00040 -0.00147 -0.00118 -0.00264 2.10304 A20 2.11656 -0.00331 -0.00218 -0.00500 -0.00718 2.10937 A21 2.09499 0.00140 -0.00002 0.00215 0.00213 2.09712 A22 2.07164 0.00191 0.00220 0.00285 0.00505 2.07670 A23 2.10070 -0.00220 -0.00636 -0.00062 -0.00696 2.09374 A24 2.08957 -0.00101 0.00950 -0.01093 -0.00143 2.08814 A25 2.09291 0.00321 -0.00314 0.01155 0.00840 2.10131 D1 3.14151 0.00000 -0.00002 -0.00008 -0.00010 3.14141 D2 -1.08183 0.00147 0.00515 0.00757 0.01266 -1.06917 D3 1.08169 -0.00147 -0.00518 -0.00774 -0.01286 1.06883 D4 0.00009 0.00000 -0.00002 -0.00008 -0.00010 -0.00001 D5 -3.14151 0.00000 -0.00001 -0.00005 -0.00006 -3.14157 D6 3.14156 0.00000 0.00000 0.00001 0.00001 3.14156 D7 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00003 D8 -0.00002 0.00000 -0.00001 -0.00002 -0.00004 -0.00006 D9 3.14157 0.00000 -0.00001 -0.00003 -0.00004 3.14153 D10 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D11 0.00008 0.00000 0.00001 0.00000 0.00002 0.00009 D12 0.00002 0.00000 0.00001 0.00002 0.00003 0.00006 D13 -3.14152 0.00000 0.00002 0.00003 0.00005 -3.14147 D14 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -3.14159 0.00000 0.00000 0.00001 0.00002 -3.14157 D17 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D18 0.00002 0.00000 0.00001 0.00001 0.00001 0.00003 D19 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D20 -3.14157 0.00000 0.00001 0.00001 0.00002 -3.14155 D21 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D22 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 D23 3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14156 D24 3.14157 0.00000 0.00000 0.00000 -0.00001 3.14157 D25 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D26 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 D27 3.14154 0.00000 -0.00001 -0.00002 -0.00003 3.14152 D28 3.14159 0.00000 0.00000 0.00000 -0.00001 3.14158 D29 -0.00005 0.00000 -0.00001 -0.00002 -0.00003 -0.00008 Item Value Threshold Converged? Maximum Force 0.030971 0.000450 NO RMS Force 0.005321 0.000300 NO Maximum Displacement 0.300901 0.001800 NO RMS Displacement 0.094144 0.001200 NO Predicted change in Energy=-1.800969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124764 0.000005 0.026401 2 8 0 0.034085 -0.000019 1.434390 3 6 0 1.288259 0.000003 1.977677 4 6 0 2.466350 0.000040 1.218264 5 6 0 3.700130 0.000093 1.858603 6 6 0 3.782173 0.000093 3.247217 7 6 0 2.608560 0.000000 3.993047 8 6 0 1.367400 -0.000051 3.368647 9 1 0 0.458229 -0.000195 3.956768 10 1 0 2.651679 -0.000031 5.076026 11 1 0 4.746383 0.000155 3.739971 12 1 0 4.604796 0.000123 1.261688 13 1 0 2.418409 0.000024 0.138962 14 1 0 -1.198770 -0.000210 -0.148892 15 1 0 0.316834 0.892841 -0.426676 16 1 0 0.317184 -0.892619 -0.426754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416922 0.000000 3 C 2.409173 1.366789 0.000000 4 C 2.852089 2.441848 1.401644 0.000000 5 C 4.241082 3.690506 2.414809 1.390053 0.000000 6 C 5.063380 4.163472 2.798453 2.418272 1.391036 7 C 4.817192 3.629689 2.409338 2.778424 2.397369 8 C 3.660214 2.349272 1.393219 2.414919 2.778823 9 H 3.973370 2.557789 2.146101 3.395872 3.861634 10 H 5.762582 4.484786 3.385067 3.862211 3.383942 11 H 6.125250 5.246090 3.881276 3.399641 2.152718 12 H 4.888218 4.573972 3.392943 2.138887 1.083849 13 H 2.545663 2.713509 2.158266 1.080367 2.144755 14 H 1.088217 2.006668 3.272248 3.911805 5.294266 15 H 1.094278 2.083438 2.742579 2.850148 4.179257 16 H 1.094278 2.083444 2.742453 2.849884 4.179008 6 7 8 9 10 6 C 0.000000 7 C 1.390550 0.000000 8 C 2.417824 1.389371 0.000000 9 H 3.398832 2.150637 1.082810 0.000000 10 H 2.150013 1.083837 2.136472 2.462511 0.000000 11 H 1.082824 2.152751 3.399324 4.293631 2.484518 12 H 2.149194 3.383087 3.862642 4.945449 4.285305 13 H 3.394275 3.858773 3.396393 4.291613 4.942572 14 H 6.028545 5.625959 4.354114 4.427424 6.490433 15 H 5.128651 5.057976 4.037997 4.475721 6.043877 16 H 5.128464 5.057847 4.037908 4.475665 6.043771 11 12 13 14 15 11 H 0.000000 12 H 2.482325 0.000000 13 H 4.287976 2.457805 0.000000 14 H 7.104091 5.972530 3.628615 0.000000 15 H 6.146442 4.694054 2.352379 1.780943 0.000000 16 H 6.146255 4.693766 2.352019 1.780932 1.785460 16 16 H 0.000000 Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 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 -2.781266 0.322352 0.000011 2 8 0 -1.761181 -0.661058 0.000019 3 6 0 -0.448599 -0.279956 0.000004 4 6 0 -0.025208 1.056213 -0.000026 5 6 0 1.333542 1.349545 -0.000005 6 6 0 2.282104 0.332092 0.000027 7 6 0 1.853503 -0.990758 0.000002 8 6 0 0.499230 -1.301074 -0.000016 9 1 0 0.173797 -2.333823 -0.000108 10 1 0 2.577210 -1.797573 -0.000002 11 1 0 3.339086 0.567247 0.000064 12 1 0 1.649898 2.386197 -0.000028 13 1 0 -0.750286 1.857121 -0.000068 14 1 0 -3.720424 -0.227375 -0.000165 15 1 0 -2.729929 0.952990 0.892818 16 1 0 -2.729734 0.953192 -0.892642 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0817440 1.5558422 1.2002434 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 280 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7055490421 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.72D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200457/Gau-17529.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.000004 0.000001 -0.010459 Ang= -1.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -346.876861534 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002043329 -0.000001333 -0.000346659 2 8 -0.001209156 -0.000002049 0.006006685 3 6 0.003412195 -0.000001979 -0.007917987 4 6 -0.005817709 0.000001975 0.001054330 5 6 0.001565154 -0.000000786 0.002178759 6 6 0.001256628 0.000000309 -0.002471664 7 6 -0.002779640 0.000000911 0.000435846 8 6 0.001118728 -0.000002827 0.003652535 9 1 -0.000929078 0.000003628 -0.001307834 10 1 0.000237683 -0.000000417 -0.000036186 11 1 0.000018285 -0.000000700 -0.000071812 12 1 0.000014469 0.000000612 -0.000010511 13 1 0.000837216 0.000001408 -0.000657965 14 1 0.000233800 0.000001274 -0.000220802 15 1 -0.000000443 0.000202857 -0.000143581 16 1 -0.000001461 -0.000202880 -0.000143152 ------------------------------------------------------------------- Cartesian Forces: Max 0.007917987 RMS 0.002002730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006713926 RMS 0.001206861 Search for a local minimum. Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.03D-03 DEPred=-1.80D-03 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 5.0454D-01 3.7122D-01 Trust test= 1.68D+00 RLast= 1.24D-01 DXMaxT set to 3.71D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01433 0.02135 0.02146 0.02150 0.02158 Eigenvalues --- 0.02185 0.02188 0.02203 0.02212 0.02223 Eigenvalues --- 0.02243 0.10032 0.10671 0.15666 0.15962 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16094 0.21180 0.21996 0.22197 0.23655 Eigenvalues --- 0.27612 0.34310 0.34311 0.35050 0.35532 Eigenvalues --- 0.35544 0.35655 0.35871 0.36054 0.42410 Eigenvalues --- 0.42482 0.43243 0.45778 0.46683 0.47298 Eigenvalues --- 0.47734 0.53369 RFO step: Lambda=-3.38246657D-04 EMin= 1.43348027D-02 Quartic linear search produced a step of 0.09744. Iteration 1 RMS(Cart)= 0.01127780 RMS(Int)= 0.00005222 Iteration 2 RMS(Cart)= 0.00009559 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67759 0.00062 -0.00030 0.00204 0.00174 2.67933 R2 2.05643 -0.00020 0.00001 -0.00068 -0.00067 2.05577 R3 2.06789 0.00023 0.00016 0.00054 0.00070 2.06858 R4 2.06789 0.00023 0.00016 0.00054 0.00069 2.06858 R5 2.58286 -0.00304 -0.00178 -0.00403 -0.00581 2.57705 R6 2.64872 -0.00367 -0.00198 -0.00628 -0.00827 2.64046 R7 2.63280 0.00136 0.00048 0.00251 0.00300 2.63580 R8 2.62682 0.00177 0.00012 0.00433 0.00444 2.63126 R9 2.04160 0.00062 0.00118 0.00010 0.00128 2.04287 R10 2.62868 -0.00121 0.00025 -0.00356 -0.00331 2.62537 R11 2.04818 0.00001 -0.00007 0.00016 0.00009 2.04827 R12 2.62776 0.00185 0.00044 0.00422 0.00465 2.63241 R13 2.04624 -0.00002 -0.00001 -0.00005 -0.00005 2.04619 R14 2.62553 -0.00149 -0.00025 -0.00359 -0.00383 2.62170 R15 2.04816 -0.00002 0.00006 -0.00018 -0.00012 2.04804 R16 2.04622 0.00007 -0.00007 0.00042 0.00035 2.04657 A1 1.84493 0.00035 0.00155 0.00024 0.00179 1.84671 A2 1.94572 0.00003 -0.00088 0.00160 0.00070 1.94643 A3 1.94573 0.00004 -0.00088 0.00160 0.00071 1.94644 A4 1.90895 -0.00020 0.00065 -0.00244 -0.00179 1.90716 A5 1.90893 -0.00020 0.00065 -0.00243 -0.00178 1.90715 A6 1.90828 -0.00003 -0.00091 0.00120 0.00028 1.90856 A7 2.09192 -0.00671 -0.00823 -0.01843 -0.02667 2.06526 A8 2.16023 0.00146 -0.00564 0.01747 0.01182 2.17206 A9 2.03641 -0.00283 0.00376 -0.02052 -0.01676 2.01965 A10 2.08654 0.00137 0.00188 0.00305 0.00494 2.09148 A11 2.09028 -0.00075 -0.00123 -0.00254 -0.00377 2.08651 A12 2.09899 0.00127 -0.00098 0.01003 0.00904 2.10803 A13 2.09392 -0.00051 0.00222 -0.00749 -0.00527 2.08865 A14 2.10855 0.00017 0.00030 0.00065 0.00094 2.10949 A15 2.07961 -0.00008 -0.00061 0.00046 -0.00014 2.07947 A16 2.09503 -0.00009 0.00031 -0.00111 -0.00080 2.09423 A17 2.07790 0.00017 0.00043 0.00096 0.00138 2.07928 A18 2.10225 -0.00015 -0.00017 -0.00100 -0.00116 2.10109 A19 2.10304 -0.00002 -0.00026 0.00004 -0.00022 2.10282 A20 2.10937 -0.00071 -0.00070 -0.00201 -0.00271 2.10666 A21 2.09712 0.00012 0.00021 -0.00049 -0.00028 2.09683 A22 2.07670 0.00059 0.00049 0.00250 0.00299 2.07969 A23 2.09374 -0.00025 -0.00068 -0.00010 -0.00078 2.09296 A24 2.08814 -0.00152 -0.00014 -0.01111 -0.01125 2.07688 A25 2.10131 0.00177 0.00082 0.01122 0.01203 2.11334 D1 3.14141 0.00000 -0.00001 0.00016 0.00015 3.14156 D2 -1.06917 0.00000 0.00123 -0.00176 -0.00054 -1.06971 D3 1.06883 0.00001 -0.00125 0.00208 0.00084 1.06966 D4 -0.00001 0.00000 -0.00001 0.00012 0.00011 0.00011 D5 -3.14157 0.00000 -0.00001 0.00005 0.00005 -3.14152 D6 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D7 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D8 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 D9 3.14153 0.00000 0.00000 0.00009 0.00008 -3.14157 D10 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D11 0.00009 0.00000 0.00000 -0.00007 -0.00007 0.00003 D12 0.00006 0.00000 0.00000 -0.00008 -0.00007 -0.00002 D13 -3.14147 0.00000 0.00001 -0.00014 -0.00013 3.14158 D14 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D15 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D16 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D17 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D18 0.00003 0.00000 0.00000 -0.00004 -0.00003 0.00000 D19 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D20 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14158 D21 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D22 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D23 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14159 D24 3.14157 0.00000 0.00000 0.00002 0.00002 3.14158 D25 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D26 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D27 3.14152 0.00000 0.00000 0.00007 0.00007 3.14159 D28 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D29 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 Item Value Threshold Converged? Maximum Force 0.006714 0.000450 NO RMS Force 0.001207 0.000300 NO Maximum Displacement 0.033450 0.001800 NO RMS Displacement 0.011346 0.001200 NO Predicted change in Energy=-2.020169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114762 -0.000047 0.039788 2 8 0 0.028158 -0.000016 1.450407 3 6 0 1.287656 -0.000002 1.973270 4 6 0 2.459436 0.000108 1.212155 5 6 0 3.695111 0.000134 1.853946 6 6 0 3.777939 0.000063 3.240760 7 6 0 2.603761 -0.000029 3.990284 8 6 0 1.364845 -0.000061 3.365938 9 1 0 0.448107 -0.000139 3.942546 10 1 0 2.649371 -0.000079 5.073100 11 1 0 4.743010 0.000097 3.731762 12 1 0 4.599910 0.000214 1.257146 13 1 0 2.417484 0.000175 0.131928 14 1 0 -1.186022 -0.000083 -0.149559 15 1 0 0.331443 0.893078 -0.409077 16 1 0 0.331488 -0.893160 -0.409054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.417841 0.000000 3 C 2.388542 1.363715 0.000000 4 C 2.828594 2.442923 1.397270 0.000000 5 C 4.219752 3.689090 2.410410 1.392404 0.000000 6 C 5.039776 4.155263 2.794287 2.419440 1.389285 7 C 4.795497 3.617278 2.408418 2.781875 2.398955 8 C 3.640400 2.335806 1.394806 2.415970 2.777816 9 H 3.943139 2.527273 2.140769 3.391236 3.860736 10 H 5.742357 4.471538 3.385737 3.865614 3.384748 11 H 6.101527 5.237786 3.877082 3.400460 2.150415 12 H 4.869302 4.575835 3.388785 2.140947 1.083897 13 H 2.533922 2.728968 2.160336 1.081041 2.144220 14 H 1.087864 2.008513 3.259675 3.891481 5.276314 15 H 1.094646 2.085013 2.717997 2.820308 4.151251 16 H 1.094646 2.085020 2.717987 2.820356 4.151277 6 7 8 9 10 6 C 0.000000 7 C 1.393011 0.000000 8 C 2.416338 1.387343 0.000000 9 H 3.402981 2.156182 1.082998 0.000000 10 H 2.152007 1.083776 2.136447 2.474614 0.000000 11 H 1.082795 2.154813 3.397915 4.300072 2.486466 12 H 2.147175 3.384473 3.861690 4.944577 4.285570 13 H 3.393475 3.862850 3.401010 4.289435 4.946610 14 H 6.011253 5.612553 4.343460 4.406325 6.479691 15 H 5.098736 5.031445 4.014518 4.443879 6.018702 16 H 5.098726 5.031409 4.014476 4.443816 6.018653 11 12 13 14 15 11 H 0.000000 12 H 2.478750 0.000000 13 H 4.285659 2.455423 0.000000 14 H 7.086471 5.954480 3.614484 0.000000 15 H 6.116035 4.668331 2.332708 1.779828 0.000000 16 H 6.116027 4.668379 2.332828 1.779820 1.786238 16 16 H 0.000000 Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 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 -2.763217 0.327044 -0.000037 2 8 0 -1.756185 -0.671035 0.000043 3 6 0 -0.451540 -0.274021 0.000008 4 6 0 -0.030808 1.058401 0.000021 5 6 0 1.331048 1.348464 0.000004 6 6 0 2.276558 0.330562 -0.000015 7 6 0 1.846607 -0.994437 -0.000012 8 6 0 0.493339 -1.300027 0.000000 9 1 0 0.152199 -2.327893 -0.000003 10 1 0 2.570141 -1.801325 -0.000021 11 1 0 3.333667 0.565010 -0.000016 12 1 0 1.650135 2.384329 0.000009 13 1 0 -0.749873 1.865617 0.000047 14 1 0 -3.710542 -0.207769 -0.000021 15 1 0 -2.704087 0.957249 0.893045 16 1 0 -2.704069 0.957141 -0.893193 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0672617 1.5685788 1.2069973 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 280 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1970131490 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.73D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200457/Gau-17529.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000001 0.000581 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -346.877061972 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000630564 0.000001398 -0.001074649 2 8 -0.000481285 -0.000002407 -0.000158296 3 6 0.001506259 0.000003619 -0.001383263 4 6 -0.002471639 -0.000001464 -0.000230047 5 6 0.000877294 -0.000000020 0.001558504 6 6 0.000626873 0.000001158 -0.001360353 7 6 -0.001679438 -0.000000463 0.000427356 8 6 0.002075389 -0.000001297 0.002571399 9 1 -0.000191814 0.000000262 -0.000501058 10 1 0.000257693 0.000000060 0.000012819 11 1 -0.000012241 -0.000000534 0.000059399 12 1 -0.000092745 0.000000087 -0.000070063 13 1 0.000373191 -0.000000386 0.000025785 14 1 -0.000099588 0.000000668 -0.000245046 15 1 -0.000029584 -0.000044531 0.000183163 16 1 -0.000027802 0.000043850 0.000184350 ------------------------------------------------------------------- Cartesian Forces: Max 0.002571399 RMS 0.000818695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002034430 RMS 0.000481120 Search for a local minimum. Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.00D-04 DEPred=-2.02D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 6.2431D-01 1.2619D-01 Trust test= 9.92D-01 RLast= 4.21D-02 DXMaxT set to 3.71D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01433 0.02134 0.02146 0.02150 0.02158 Eigenvalues --- 0.02185 0.02188 0.02203 0.02212 0.02223 Eigenvalues --- 0.02243 0.09992 0.10660 0.13385 0.15980 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16036 Eigenvalues --- 0.16098 0.20794 0.22005 0.23573 0.23643 Eigenvalues --- 0.30119 0.34310 0.34352 0.35071 0.35533 Eigenvalues --- 0.35547 0.35655 0.35876 0.35953 0.41330 Eigenvalues --- 0.42451 0.43347 0.44422 0.46717 0.47232 Eigenvalues --- 0.47602 0.59792 RFO step: Lambda=-4.52175700D-05 EMin= 1.43347804D-02 Quartic linear search produced a step of 0.02388. Iteration 1 RMS(Cart)= 0.00205163 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67933 0.00106 0.00004 0.00252 0.00256 2.68189 R2 2.05577 0.00013 -0.00002 0.00035 0.00034 2.05610 R3 2.06858 -0.00012 0.00002 -0.00027 -0.00025 2.06833 R4 2.06858 -0.00012 0.00002 -0.00027 -0.00025 2.06833 R5 2.57705 0.00158 -0.00014 0.00235 0.00221 2.57926 R6 2.64046 -0.00127 -0.00020 -0.00366 -0.00386 2.63660 R7 2.63580 0.00203 0.00007 0.00474 0.00481 2.64061 R8 2.63126 0.00117 0.00011 0.00278 0.00289 2.63415 R9 2.04287 -0.00004 0.00003 0.00018 0.00021 2.04308 R10 2.62537 -0.00075 -0.00008 -0.00186 -0.00194 2.62343 R11 2.04827 -0.00004 0.00000 -0.00013 -0.00013 2.04814 R12 2.63241 0.00067 0.00011 0.00179 0.00190 2.63431 R13 2.04619 0.00001 0.00000 0.00004 0.00004 2.04622 R14 2.62170 -0.00091 -0.00009 -0.00231 -0.00241 2.61929 R15 2.04804 0.00003 0.00000 0.00008 0.00008 2.04812 R16 2.04657 -0.00010 0.00001 -0.00025 -0.00025 2.04632 A1 1.84671 0.00045 0.00004 0.00343 0.00347 1.85019 A2 1.94643 -0.00024 0.00002 -0.00175 -0.00173 1.94469 A3 1.94644 -0.00025 0.00002 -0.00177 -0.00175 1.94469 A4 1.90716 -0.00004 -0.00004 0.00000 -0.00004 1.90712 A5 1.90715 -0.00004 -0.00004 0.00001 -0.00003 1.90712 A6 1.90856 0.00012 0.00001 0.00021 0.00021 1.90877 A7 2.06526 0.00098 -0.00064 0.00090 0.00026 2.06552 A8 2.17206 -0.00010 0.00028 0.00013 0.00042 2.17247 A9 2.01965 0.00044 -0.00040 0.00049 0.00009 2.01974 A10 2.09148 -0.00034 0.00012 -0.00063 -0.00051 2.09097 A11 2.08651 -0.00020 -0.00009 -0.00143 -0.00152 2.08499 A12 2.10803 0.00049 0.00022 0.00356 0.00377 2.11180 A13 2.08865 -0.00029 -0.00013 -0.00213 -0.00225 2.08640 A14 2.10949 0.00041 0.00002 0.00185 0.00187 2.11136 A15 2.07947 -0.00030 0.00000 -0.00164 -0.00164 2.07782 A16 2.09423 -0.00010 -0.00002 -0.00021 -0.00023 2.09401 A17 2.07928 0.00006 0.00003 0.00024 0.00028 2.07955 A18 2.10109 0.00004 -0.00003 0.00033 0.00030 2.10139 A19 2.10282 -0.00010 -0.00001 -0.00057 -0.00058 2.10224 A20 2.10666 -0.00039 -0.00006 -0.00217 -0.00224 2.10442 A21 2.09683 -0.00005 -0.00001 -0.00060 -0.00061 2.09623 A22 2.07969 0.00045 0.00007 0.00277 0.00284 2.08253 A23 2.09296 0.00047 -0.00002 0.00214 0.00212 2.09508 A24 2.07688 -0.00078 -0.00027 -0.00551 -0.00578 2.07111 A25 2.11334 0.00032 0.00029 0.00337 0.00366 2.11699 D1 3.14156 0.00000 0.00000 -0.00001 0.00000 3.14156 D2 -1.06971 0.00010 -0.00001 0.00112 0.00111 -1.06861 D3 1.06966 -0.00010 0.00002 -0.00114 -0.00112 1.06854 D4 0.00011 0.00000 0.00000 -0.00005 -0.00005 0.00006 D5 -3.14152 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D6 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D9 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D10 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D11 0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D12 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D13 3.14158 0.00000 0.00000 0.00001 0.00000 3.14159 D14 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D15 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D16 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D19 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D20 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D24 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.002034 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.007137 0.001800 NO RMS Displacement 0.002052 0.001200 NO Predicted change in Energy=-2.271026D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117174 -0.000042 0.038496 2 8 0 0.027552 -0.000031 1.450295 3 6 0 1.288609 0.000007 1.972447 4 6 0 2.458293 0.000103 1.211858 5 6 0 3.694671 0.000132 1.855613 6 6 0 3.778619 0.000068 3.241331 7 6 0 2.604439 -0.000027 3.992723 8 6 0 1.367351 -0.000059 3.367579 9 1 0 0.447987 -0.000127 3.939745 10 1 0 2.651928 -0.000078 5.075500 11 1 0 4.743977 0.000090 3.731810 12 1 0 4.599040 0.000205 1.258285 13 1 0 2.419871 0.000154 0.131389 14 1 0 -1.188173 -0.000106 -0.153336 15 1 0 0.329919 0.893059 -0.409203 16 1 0 0.330026 -0.893095 -0.409193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419198 0.000000 3 C 2.390898 1.364884 0.000000 4 C 2.830161 2.442408 1.395227 0.000000 5 C 4.222805 3.689451 2.408897 1.393934 0.000000 6 C 5.043347 4.156719 2.794676 2.421161 1.388258 7 C 4.800321 3.619984 2.411000 2.784703 2.399134 8 C 3.645080 2.339025 1.397352 2.416048 2.775330 9 H 3.941973 2.524703 2.139370 3.388613 3.858051 10 H 5.747985 4.475429 3.389332 3.868491 3.384521 11 H 6.105027 5.239273 3.877489 3.402133 2.149688 12 H 4.871403 4.575519 3.386588 2.141250 1.083828 13 H 2.538745 2.731795 2.160844 1.081151 2.144310 14 H 1.088043 2.012366 3.263955 3.893645 5.279967 15 H 1.094512 2.084890 2.718251 2.820494 4.153104 16 H 1.094512 2.084886 2.718221 2.820484 4.153076 6 7 8 9 10 6 C 0.000000 7 C 1.394019 0.000000 8 C 2.414570 1.386070 0.000000 9 H 3.403070 2.157102 1.082868 0.000000 10 H 2.152582 1.083818 2.137085 2.479374 0.000000 11 H 1.082814 2.155388 3.396213 4.301019 2.486397 12 H 2.146057 3.384610 3.859136 4.941808 4.285134 13 H 3.393808 3.865742 3.403045 4.288577 4.949553 14 H 6.016044 5.619048 4.350580 4.407985 6.487457 15 H 5.100721 5.034679 4.017214 4.441291 6.022573 16 H 5.100672 5.034619 4.017158 4.441235 6.022505 11 12 13 14 15 11 H 0.000000 12 H 2.477768 0.000000 13 H 4.285382 2.453298 0.000000 14 H 7.091175 5.956888 3.619261 0.000000 15 H 6.117948 4.669379 2.336112 1.779836 0.000000 16 H 6.117896 4.669363 2.336145 1.779837 1.786154 16 16 H 0.000000 Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 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 -2.766256 0.325466 -0.000030 2 8 0 -1.756615 -0.671904 0.000028 3 6 0 -0.451403 -0.272740 0.000017 4 6 0 -0.032578 1.058140 0.000018 5 6 0 1.330935 1.347771 0.000004 6 6 0 2.277087 0.331869 -0.000011 7 6 0 1.848942 -0.994774 -0.000012 8 6 0 0.496720 -1.299217 0.000001 9 1 0 0.151210 -2.325485 0.000005 10 1 0 2.574278 -1.800098 -0.000024 11 1 0 3.333976 0.567396 -0.000023 12 1 0 1.648870 2.383918 0.000004 13 1 0 -0.749449 1.867450 0.000030 14 1 0 -3.714711 -0.207706 -0.000041 15 1 0 -2.705994 0.955363 0.893029 16 1 0 -2.705937 0.955307 -0.893125 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0699516 1.5663241 1.2058132 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 280 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0844590946 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.73D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200457/Gau-17529.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000267 Ang= -0.03 deg. 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(RB3LYP) = -346.877089276 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021910 -0.000000118 -0.000420835 2 8 -0.000322813 0.000000017 -0.000171832 3 6 0.000393988 -0.000000456 -0.000115191 4 6 -0.000687499 -0.000000143 -0.000180478 5 6 0.000504774 0.000000021 0.000687777 6 6 0.000356584 -0.000000086 -0.000771402 7 6 -0.000878110 0.000000025 0.000015045 8 6 0.000595604 0.000000748 0.000659207 9 1 -0.000086233 -0.000000304 -0.000059109 10 1 0.000068172 0.000000017 -0.000046236 11 1 0.000001240 0.000000034 0.000015274 12 1 -0.000009864 0.000000044 -0.000068411 13 1 0.000126777 -0.000000012 0.000118335 14 1 0.000002242 -0.000000013 0.000208717 15 1 -0.000043297 -0.000023393 0.000064719 16 1 -0.000043474 0.000023620 0.000064419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000878110 RMS 0.000292449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503126 RMS 0.000152945 Search for a local minimum. Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.73D-05 DEPred=-2.27D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 6.2431D-01 4.0873D-02 Trust test= 1.20D+00 RLast= 1.36D-02 DXMaxT set to 3.71D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.01433 0.02134 0.02146 0.02150 0.02158 Eigenvalues --- 0.02185 0.02188 0.02203 0.02211 0.02223 Eigenvalues --- 0.02243 0.10112 0.10647 0.11878 0.15964 Eigenvalues --- 0.16000 0.16000 0.16000 0.16020 0.16103 Eigenvalues --- 0.16910 0.21372 0.22019 0.23676 0.24602 Eigenvalues --- 0.29679 0.34310 0.34333 0.35029 0.35465 Eigenvalues --- 0.35543 0.35654 0.35743 0.36109 0.36415 Eigenvalues --- 0.42476 0.43020 0.43839 0.46835 0.47488 Eigenvalues --- 0.49327 0.56489 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.02108492D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22969 -0.22969 Iteration 1 RMS(Cart)= 0.00121680 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68189 0.00012 0.00059 -0.00005 0.00054 2.68244 R2 2.05610 -0.00005 0.00008 -0.00022 -0.00014 2.05596 R3 2.06833 -0.00006 -0.00006 -0.00013 -0.00019 2.06814 R4 2.06833 -0.00006 -0.00006 -0.00013 -0.00019 2.06814 R5 2.57926 0.00043 0.00051 0.00036 0.00087 2.58013 R6 2.63660 -0.00015 -0.00089 -0.00023 -0.00112 2.63548 R7 2.64061 0.00034 0.00111 0.00030 0.00140 2.64202 R8 2.63415 0.00044 0.00066 0.00083 0.00149 2.63565 R9 2.04308 -0.00013 0.00005 -0.00031 -0.00026 2.04282 R10 2.62343 -0.00050 -0.00045 -0.00109 -0.00154 2.62189 R11 2.04814 0.00003 -0.00003 0.00010 0.00007 2.04821 R12 2.63431 0.00048 0.00044 0.00110 0.00154 2.63585 R13 2.04622 0.00001 0.00001 0.00002 0.00002 2.04625 R14 2.61929 -0.00048 -0.00055 -0.00107 -0.00162 2.61767 R15 2.04812 -0.00004 0.00002 -0.00014 -0.00013 2.04799 R16 2.04632 0.00005 -0.00006 0.00020 0.00015 2.04647 A1 1.85019 -0.00030 0.00080 -0.00283 -0.00203 1.84816 A2 1.94469 0.00001 -0.00040 0.00039 -0.00001 1.94468 A3 1.94469 0.00001 -0.00040 0.00040 0.00000 1.94468 A4 1.90712 0.00009 -0.00001 0.00055 0.00054 1.90766 A5 1.90712 0.00009 -0.00001 0.00055 0.00054 1.90766 A6 1.90877 0.00008 0.00005 0.00086 0.00091 1.90968 A7 2.06552 0.00039 0.00006 0.00053 0.00059 2.06611 A8 2.17247 0.00004 0.00010 0.00028 0.00038 2.17285 A9 2.01974 0.00001 0.00002 -0.00042 -0.00040 2.01934 A10 2.09097 -0.00005 -0.00012 0.00014 0.00003 2.09100 A11 2.08499 0.00002 -0.00035 0.00020 -0.00015 2.08484 A12 2.11180 0.00012 0.00087 0.00062 0.00149 2.11329 A13 2.08640 -0.00014 -0.00052 -0.00082 -0.00134 2.08506 A14 2.11136 -0.00005 0.00043 -0.00043 0.00000 2.11135 A15 2.07782 -0.00003 -0.00038 -0.00013 -0.00051 2.07732 A16 2.09401 0.00008 -0.00005 0.00056 0.00051 2.09451 A17 2.07955 0.00002 0.00006 0.00009 0.00015 2.07971 A18 2.10139 0.00002 0.00007 0.00010 0.00017 2.10156 A19 2.10224 -0.00004 -0.00013 -0.00019 -0.00032 2.10192 A20 2.10442 0.00005 -0.00051 0.00039 -0.00012 2.10430 A21 2.09623 -0.00008 -0.00014 -0.00042 -0.00056 2.09567 A22 2.08253 0.00003 0.00065 0.00003 0.00069 2.08322 A23 2.09508 0.00000 0.00049 -0.00039 0.00010 2.09518 A24 2.07111 -0.00011 -0.00133 -0.00033 -0.00166 2.06945 A25 2.11699 0.00011 0.00084 0.00072 0.00156 2.11855 D1 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D2 -1.06861 -0.00006 0.00025 -0.00083 -0.00058 -1.06919 D3 1.06854 0.00006 -0.00026 0.00084 0.00059 1.06913 D4 0.00006 0.00000 -0.00001 -0.00001 -0.00002 0.00004 D5 -3.14153 0.00000 0.00000 -0.00003 -0.00003 -3.14156 D6 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D10 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D11 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 D12 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -3.14159 0.00000 0.00000 -0.00001 0.00000 -3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.004357 0.001800 NO RMS Displacement 0.001217 0.001200 NO Predicted change in Energy=-3.027167D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117984 -0.000036 0.037804 2 8 0 0.027839 -0.000049 1.449777 3 6 0 1.289409 -0.000009 1.971896 4 6 0 2.458756 0.000088 1.211873 5 6 0 3.695603 0.000127 1.856439 6 6 0 3.778998 0.000073 3.241374 7 6 0 2.603974 -0.000021 3.992958 8 6 0 1.367863 -0.000061 3.367787 9 1 0 0.447351 -0.000132 3.938251 10 1 0 2.651842 -0.000064 5.075651 11 1 0 4.744106 0.000102 3.732375 12 1 0 4.599916 0.000203 1.258960 13 1 0 2.422173 0.000134 0.131477 14 1 0 -1.189441 -0.000100 -0.151030 15 1 0 0.328208 0.893281 -0.410114 16 1 0 0.328323 -0.893284 -0.410140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419483 0.000000 3 C 2.391958 1.365345 0.000000 4 C 2.831612 2.442531 1.394636 0.000000 5 C 4.225030 3.690239 2.408963 1.394724 0.000000 6 C 5.044733 4.157044 2.794572 2.421139 1.387444 7 C 4.801281 3.619978 2.410969 2.784874 2.399243 8 C 3.646441 2.339749 1.398095 2.416199 2.775346 9 H 3.941204 2.523587 2.139069 3.388052 3.858119 10 H 5.749073 4.475752 3.389620 3.868600 3.384193 11 H 6.106535 5.239602 3.877398 3.402316 2.149068 12 H 4.873376 4.576057 3.386404 2.141677 1.083865 13 H 2.541884 2.733268 2.161087 1.081015 2.144089 14 H 1.087970 2.011058 3.263665 3.894464 5.281438 15 H 1.094411 2.085056 2.719530 2.822742 4.156241 16 H 1.094411 2.085054 2.719507 2.822726 4.156217 6 7 8 9 10 6 C 0.000000 7 C 1.394833 0.000000 8 C 2.414447 1.385211 0.000000 9 H 3.403750 2.157317 1.082946 0.000000 10 H 2.152917 1.083751 2.136680 2.480617 0.000000 11 H 1.082827 2.155938 3.395871 4.301684 2.486355 12 H 2.145664 3.385045 3.859186 4.941902 4.285105 13 H 3.392998 3.865758 3.403715 4.288526 4.949506 14 H 6.016128 5.618063 4.349929 4.404692 6.486420 15 H 5.102856 5.036283 4.018891 4.440796 6.024198 16 H 5.102823 5.036246 4.018858 4.440765 6.024158 11 12 13 14 15 11 H 0.000000 12 H 2.477614 0.000000 13 H 4.284604 2.452301 0.000000 14 H 7.091390 5.958584 3.622647 0.000000 15 H 6.120305 4.672353 2.340027 1.780032 0.000000 16 H 6.120270 4.672335 2.340033 1.780034 1.786566 16 16 H 0.000000 Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 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 -2.767408 0.325536 -0.000015 2 8 0 -1.756887 -0.671349 0.000017 3 6 0 -0.451271 -0.271935 0.000005 4 6 0 -0.032241 1.058262 0.000008 5 6 0 1.332172 1.347458 0.000002 6 6 0 2.277321 0.331736 -0.000006 7 6 0 1.848543 -0.995558 -0.000005 8 6 0 0.497034 -1.299255 0.000000 9 1 0 0.149476 -2.324913 0.000002 10 1 0 2.574056 -1.800634 -0.000011 11 1 0 3.334366 0.566619 -0.000012 12 1 0 1.650048 2.383662 0.000005 13 1 0 -0.747584 1.868742 0.000016 14 1 0 -3.714351 -0.210167 -0.000026 15 1 0 -2.707930 0.955024 0.893261 16 1 0 -2.707892 0.955002 -0.893305 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0700268 1.5656008 1.2053930 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 280 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0473179828 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.74D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200457/Gau-17529.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000077 Ang= -0.01 deg. 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(RB3LYP) = -346.877092320 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0042 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065597 0.000000164 -0.000036311 2 8 0.000066275 -0.000000440 -0.000021159 3 6 0.000007315 0.000000679 0.000092168 4 6 -0.000062883 -0.000000153 -0.000049507 5 6 0.000105807 -0.000000069 0.000107838 6 6 0.000090001 0.000000021 -0.000135321 7 6 -0.000120976 -0.000000207 -0.000013608 8 6 -0.000005920 0.000000127 -0.000031782 9 1 0.000025681 -0.000000109 0.000041667 10 1 0.000036469 0.000000052 -0.000001005 11 1 -0.000010071 0.000000079 0.000024675 12 1 -0.000018439 -0.000000041 -0.000034107 13 1 -0.000031600 -0.000000026 0.000014302 14 1 -0.000014360 -0.000000125 -0.000002318 15 1 -0.000000699 -0.000015076 0.000022293 16 1 -0.000001005 0.000015126 0.000022175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135321 RMS 0.000045488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080473 RMS 0.000026905 Search for a local minimum. Step number 6 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.04D-06 DEPred=-3.03D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-03 DXNew= 6.2431D-01 1.6872D-02 Trust test= 1.01D+00 RLast= 5.62D-03 DXMaxT set to 3.71D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.01433 0.02134 0.02146 0.02150 0.02158 Eigenvalues --- 0.02185 0.02188 0.02203 0.02211 0.02223 Eigenvalues --- 0.02243 0.10162 0.10659 0.12235 0.15947 Eigenvalues --- 0.15958 0.16000 0.16000 0.16033 0.16090 Eigenvalues --- 0.17216 0.21276 0.22015 0.23636 0.24592 Eigenvalues --- 0.29810 0.32718 0.34310 0.34457 0.35127 Eigenvalues --- 0.35539 0.35567 0.35655 0.35941 0.36161 Eigenvalues --- 0.42545 0.42953 0.44002 0.46868 0.47520 Eigenvalues --- 0.48661 0.57402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.01489499D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01698 -0.01076 -0.00622 Iteration 1 RMS(Cart)= 0.00021363 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68244 0.00003 0.00003 0.00007 0.00009 2.68253 R2 2.05596 0.00001 0.00000 0.00002 0.00002 2.05598 R3 2.06814 -0.00002 0.00000 -0.00004 -0.00005 2.06809 R4 2.06814 -0.00002 0.00000 -0.00005 -0.00005 2.06809 R5 2.58013 0.00000 0.00003 0.00000 0.00003 2.58015 R6 2.63548 0.00000 -0.00004 0.00001 -0.00004 2.63544 R7 2.64202 -0.00003 0.00005 -0.00009 -0.00004 2.64198 R8 2.63565 0.00008 0.00004 0.00017 0.00021 2.63586 R9 2.04282 -0.00002 0.00000 -0.00005 -0.00005 2.04277 R10 2.62189 -0.00007 -0.00004 -0.00014 -0.00018 2.62171 R11 2.04821 0.00000 0.00000 0.00000 0.00000 2.04821 R12 2.63585 0.00008 0.00004 0.00017 0.00021 2.63606 R13 2.04625 0.00000 0.00000 0.00000 0.00000 2.04625 R14 2.61767 -0.00004 -0.00004 -0.00008 -0.00013 2.61754 R15 2.04799 0.00000 0.00000 0.00001 0.00001 2.04800 R16 2.04647 0.00000 0.00000 0.00001 0.00002 2.04649 A1 1.84816 0.00004 -0.00001 0.00023 0.00022 1.84837 A2 1.94468 -0.00002 -0.00001 -0.00016 -0.00017 1.94451 A3 1.94468 -0.00002 -0.00001 -0.00016 -0.00017 1.94451 A4 1.90766 0.00001 0.00001 0.00010 0.00011 1.90776 A5 1.90766 0.00001 0.00001 0.00010 0.00011 1.90776 A6 1.90968 0.00000 0.00002 -0.00009 -0.00007 1.90961 A7 2.06611 0.00005 0.00001 0.00019 0.00020 2.06630 A8 2.17285 -0.00006 0.00001 -0.00026 -0.00025 2.17260 A9 2.01934 0.00005 -0.00001 0.00021 0.00020 2.01954 A10 2.09100 0.00001 0.00000 0.00005 0.00005 2.09104 A11 2.08484 0.00002 -0.00001 0.00011 0.00010 2.08494 A12 2.11329 -0.00004 0.00005 -0.00023 -0.00018 2.11311 A13 2.08506 0.00001 -0.00004 0.00011 0.00008 2.08513 A14 2.11135 -0.00004 0.00001 -0.00015 -0.00014 2.11121 A15 2.07732 -0.00001 -0.00002 -0.00010 -0.00012 2.07720 A16 2.09451 0.00005 0.00001 0.00025 0.00026 2.09478 A17 2.07971 -0.00001 0.00000 -0.00004 -0.00003 2.07967 A18 2.10156 0.00005 0.00000 0.00028 0.00028 2.10185 A19 2.10192 -0.00004 -0.00001 -0.00024 -0.00025 2.10166 A20 2.10430 0.00004 -0.00002 0.00020 0.00018 2.10448 A21 2.09567 -0.00004 -0.00001 -0.00024 -0.00025 2.09541 A22 2.08322 0.00000 0.00003 0.00005 0.00007 2.08330 A23 2.09518 -0.00003 0.00001 -0.00017 -0.00016 2.09503 A24 2.06945 0.00006 -0.00006 0.00036 0.00029 2.06974 A25 2.11855 -0.00003 0.00005 -0.00019 -0.00014 2.11842 D1 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D2 -1.06919 0.00002 0.00000 0.00018 0.00017 -1.06901 D3 1.06913 -0.00002 0.00000 -0.00017 -0.00016 1.06897 D4 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D5 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14157 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000788 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-1.059474D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4195 -DE/DX = 0.0 ! ! R2 R(1,14) 1.088 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3653 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3946 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3981 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3947 -DE/DX = 0.0001 ! ! R9 R(4,13) 1.081 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3874 -DE/DX = -0.0001 ! ! R11 R(5,12) 1.0839 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3948 -DE/DX = 0.0001 ! ! R13 R(6,11) 1.0828 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3852 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0838 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0829 -DE/DX = 0.0 ! ! A1 A(2,1,14) 105.8916 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.4222 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.422 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.3006 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.3008 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.4169 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3793 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.495 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 115.6998 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.8052 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.4523 -DE/DX = 0.0 ! ! A12 A(3,4,13) 121.0827 -DE/DX = 0.0 ! ! A13 A(5,4,13) 119.465 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.9717 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.0216 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0068 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1583 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4108 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4309 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5674 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0728 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3598 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.0451 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.5707 -DE/DX = 0.0001 ! ! A25 A(7,8,9) 121.3842 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 179.9985 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) -61.2598 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 61.2567 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0022 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -179.9983 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.9997 -DE/DX = 0.0 ! ! D7 D(2,3,4,13) -0.0002 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D9 D(8,3,4,13) -179.9998 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.9997 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0001 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.0001 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) -180.0003 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) -180.0 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 179.9999 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) -0.0001 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.0001 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 179.9999 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.9998 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.0002 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0001 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.9998 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) -179.9999 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) 180.0001 -DE/DX = 0.0 ! ! D29 D(10,7,8,9) 0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117984 -0.000036 0.037804 2 8 0 0.027839 -0.000049 1.449777 3 6 0 1.289409 -0.000009 1.971896 4 6 0 2.458756 0.000088 1.211873 5 6 0 3.695603 0.000127 1.856439 6 6 0 3.778998 0.000073 3.241374 7 6 0 2.603974 -0.000021 3.992958 8 6 0 1.367863 -0.000061 3.367787 9 1 0 0.447351 -0.000132 3.938251 10 1 0 2.651842 -0.000064 5.075651 11 1 0 4.744106 0.000102 3.732375 12 1 0 4.599916 0.000203 1.258960 13 1 0 2.422173 0.000134 0.131477 14 1 0 -1.189441 -0.000100 -0.151030 15 1 0 0.328208 0.893281 -0.410114 16 1 0 0.328323 -0.893284 -0.410140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419483 0.000000 3 C 2.391958 1.365345 0.000000 4 C 2.831612 2.442531 1.394636 0.000000 5 C 4.225030 3.690239 2.408963 1.394724 0.000000 6 C 5.044733 4.157044 2.794572 2.421139 1.387444 7 C 4.801281 3.619978 2.410969 2.784874 2.399243 8 C 3.646441 2.339749 1.398095 2.416199 2.775346 9 H 3.941204 2.523587 2.139069 3.388052 3.858119 10 H 5.749073 4.475752 3.389620 3.868600 3.384193 11 H 6.106535 5.239602 3.877398 3.402316 2.149068 12 H 4.873376 4.576057 3.386404 2.141677 1.083865 13 H 2.541884 2.733268 2.161087 1.081015 2.144089 14 H 1.087970 2.011058 3.263665 3.894464 5.281438 15 H 1.094411 2.085056 2.719530 2.822742 4.156241 16 H 1.094411 2.085054 2.719507 2.822726 4.156217 6 7 8 9 10 6 C 0.000000 7 C 1.394833 0.000000 8 C 2.414447 1.385211 0.000000 9 H 3.403750 2.157317 1.082946 0.000000 10 H 2.152917 1.083751 2.136680 2.480617 0.000000 11 H 1.082827 2.155938 3.395871 4.301684 2.486355 12 H 2.145664 3.385045 3.859186 4.941902 4.285105 13 H 3.392998 3.865758 3.403715 4.288526 4.949506 14 H 6.016128 5.618063 4.349929 4.404692 6.486420 15 H 5.102856 5.036283 4.018891 4.440796 6.024198 16 H 5.102823 5.036246 4.018858 4.440765 6.024158 11 12 13 14 15 11 H 0.000000 12 H 2.477614 0.000000 13 H 4.284604 2.452301 0.000000 14 H 7.091390 5.958584 3.622647 0.000000 15 H 6.120305 4.672353 2.340027 1.780032 0.000000 16 H 6.120270 4.672335 2.340033 1.780034 1.786566 16 16 H 0.000000 Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 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 -2.767408 0.325536 -0.000015 2 8 0 -1.756887 -0.671349 0.000017 3 6 0 -0.451271 -0.271935 0.000005 4 6 0 -0.032241 1.058262 0.000008 5 6 0 1.332172 1.347458 0.000002 6 6 0 2.277321 0.331736 -0.000006 7 6 0 1.848543 -0.995558 -0.000005 8 6 0 0.497034 -1.299255 0.000000 9 1 0 0.149476 -2.324913 0.000002 10 1 0 2.574056 -1.800634 -0.000011 11 1 0 3.334366 0.566619 -0.000012 12 1 0 1.650048 2.383662 0.000005 13 1 0 -0.747584 1.868742 0.000016 14 1 0 -3.714351 -0.210167 -0.000026 15 1 0 -2.707930 0.955024 0.893261 16 1 0 -2.707892 0.955002 -0.893305 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0700268 1.5656008 1.2053930 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15784 -10.23519 -10.22712 -10.17655 -10.17526 Alpha occ. eigenvalues -- -10.17363 -10.16959 -10.16746 -1.07188 -0.85724 Alpha occ. eigenvalues -- -0.76245 -0.75131 -0.70070 -0.61499 -0.59588 Alpha occ. eigenvalues -- -0.54284 -0.49074 -0.48513 -0.47532 -0.45117 Alpha occ. eigenvalues -- -0.42923 -0.41940 -0.38468 -0.37265 -0.36373 Alpha occ. eigenvalues -- -0.33410 -0.32786 -0.25926 -0.22839 Alpha virt. eigenvalues -- -0.01617 -0.00167 0.00060 0.01419 0.02236 Alpha virt. eigenvalues -- 0.03508 0.03911 0.04434 0.05015 0.06969 Alpha virt. eigenvalues -- 0.07254 0.07415 0.08772 0.09153 0.10937 Alpha virt. eigenvalues -- 0.11597 0.12678 0.13007 0.13364 0.14308 Alpha virt. eigenvalues -- 0.14814 0.15203 0.15213 0.15748 0.17604 Alpha virt. eigenvalues -- 0.17889 0.18326 0.19731 0.20322 0.20544 Alpha virt. eigenvalues -- 0.20998 0.21386 0.22060 0.22603 0.23237 Alpha virt. eigenvalues -- 0.24135 0.24305 0.25435 0.25978 0.27015 Alpha virt. eigenvalues -- 0.27446 0.28331 0.31149 0.32107 0.33161 Alpha virt. eigenvalues -- 0.34873 0.35538 0.36878 0.38289 0.41803 Alpha virt. eigenvalues -- 0.43702 0.46931 0.48692 0.49816 0.51588 Alpha virt. eigenvalues -- 0.51781 0.52246 0.53091 0.53131 0.53550 Alpha virt. eigenvalues -- 0.55297 0.57321 0.57710 0.58686 0.59629 Alpha virt. eigenvalues -- 0.61071 0.61851 0.63276 0.63925 0.64653 Alpha virt. eigenvalues -- 0.64815 0.67529 0.68068 0.69504 0.70675 Alpha virt. eigenvalues -- 0.72463 0.72719 0.74286 0.76965 0.77021 Alpha virt. eigenvalues -- 0.78637 0.79054 0.80195 0.81763 0.82934 Alpha virt. eigenvalues -- 0.83882 0.84718 0.85099 0.86460 0.87185 Alpha virt. eigenvalues -- 0.89157 0.91122 0.97239 0.99901 1.00319 Alpha virt. eigenvalues -- 1.04710 1.05296 1.10185 1.12674 1.14796 Alpha virt. eigenvalues -- 1.15431 1.17308 1.19201 1.22466 1.23790 Alpha virt. eigenvalues -- 1.24381 1.28996 1.30397 1.30868 1.32418 Alpha virt. eigenvalues -- 1.34465 1.35142 1.36348 1.38633 1.40681 Alpha virt. eigenvalues -- 1.43388 1.48550 1.50990 1.51523 1.53575 Alpha virt. eigenvalues -- 1.56608 1.57286 1.58777 1.62829 1.64687 Alpha virt. eigenvalues -- 1.66545 1.67249 1.77838 1.79506 1.80309 Alpha virt. eigenvalues -- 1.83230 1.89528 1.91202 1.93077 1.99824 Alpha virt. eigenvalues -- 2.05321 2.05868 2.16012 2.16017 2.22821 Alpha virt. eigenvalues -- 2.24501 2.24724 2.30191 2.32107 2.34725 Alpha virt. eigenvalues -- 2.37661 2.39072 2.40988 2.50298 2.62387 Alpha virt. eigenvalues -- 2.63476 2.63746 2.64114 2.66192 2.67231 Alpha virt. eigenvalues -- 2.74425 2.75209 2.75726 2.77895 2.79867 Alpha virt. eigenvalues -- 2.84207 2.84566 2.85384 2.87594 2.89808 Alpha virt. eigenvalues -- 2.98077 2.98711 3.05465 3.05944 3.10748 Alpha virt. eigenvalues -- 3.12003 3.13209 3.17550 3.17952 3.22270 Alpha virt. eigenvalues -- 3.25376 3.26556 3.27830 3.29314 3.30658 Alpha virt. eigenvalues -- 3.32092 3.34796 3.35044 3.38268 3.39750 Alpha virt. eigenvalues -- 3.40194 3.44079 3.47451 3.48814 3.56064 Alpha virt. eigenvalues -- 3.57664 3.58905 3.59586 3.60132 3.60313 Alpha virt. eigenvalues -- 3.62737 3.66254 3.74064 3.74904 3.75854 Alpha virt. eigenvalues -- 3.76981 3.82505 3.85387 3.88511 3.91516 Alpha virt. eigenvalues -- 3.93732 3.94853 3.95796 3.97953 4.04453 Alpha virt. eigenvalues -- 4.12863 4.16629 4.25203 4.44622 4.54626 Alpha virt. eigenvalues -- 4.63029 4.81049 4.84215 5.03290 5.26960 Alpha virt. eigenvalues -- 5.49988 5.89782 6.98282 7.03677 7.07898 Alpha virt. eigenvalues -- 7.44360 7.51239 23.67073 23.98736 24.00436 Alpha virt. eigenvalues -- 24.00963 24.10870 24.11429 24.14357 50.04768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.858071 0.193616 -0.095506 -0.162461 -0.044816 0.002501 2 O 0.193616 8.421449 0.483540 0.087541 0.035822 -0.024735 3 C -0.095506 0.483540 5.925399 0.049314 -0.068622 -0.426628 4 C -0.162461 0.087541 0.049314 6.482574 0.369240 0.030652 5 C -0.044816 0.035822 -0.068622 0.369240 5.583152 0.429388 6 C 0.002501 -0.024735 -0.426628 0.030652 0.429388 5.137499 7 C 0.013432 -0.007250 0.046518 -0.377962 0.156014 0.368405 8 C 0.139922 -0.622031 0.010185 -1.109297 -0.495929 0.195146 9 H -0.000049 0.005067 -0.052810 0.042770 -0.011256 0.023395 10 H 0.000123 -0.000569 0.023865 -0.006675 0.025841 -0.070344 11 H 0.000163 0.000255 -0.007362 0.045372 -0.087488 0.442144 12 H 0.000573 -0.000340 0.007711 -0.063223 0.424399 -0.051676 13 H 0.002682 -0.008660 -0.128011 0.473747 -0.030053 0.031617 14 H 0.405728 -0.053129 0.025338 -0.017968 -0.002608 -0.000224 15 H 0.414726 -0.032743 -0.048487 0.033772 0.013971 0.001559 16 H 0.414725 -0.032742 -0.048483 0.033761 0.013964 0.001560 7 8 9 10 11 12 1 C 0.013432 0.139922 -0.000049 0.000123 0.000163 0.000573 2 O -0.007250 -0.622031 0.005067 -0.000569 0.000255 -0.000340 3 C 0.046518 0.010185 -0.052810 0.023865 -0.007362 0.007711 4 C -0.377962 -1.109297 0.042770 -0.006675 0.045372 -0.063223 5 C 0.156014 -0.495929 -0.011256 0.025841 -0.087488 0.424399 6 C 0.368405 0.195146 0.023395 -0.070344 0.442144 -0.051676 7 C 5.160913 0.414270 -0.092061 0.432437 -0.082670 0.033208 8 C 0.414270 7.262636 0.430947 -0.071209 0.026913 -0.018073 9 H -0.092061 0.430947 0.571561 -0.006562 -0.000388 0.000105 10 H 0.432437 -0.071209 -0.006562 0.596029 -0.005483 -0.000477 11 H -0.082670 0.026913 -0.000388 -0.005483 0.594842 -0.005714 12 H 0.033208 -0.018073 0.000105 -0.000477 -0.005714 0.598850 13 H -0.006470 0.000438 -0.000376 0.000111 -0.000430 -0.006606 14 H 0.000764 0.011674 -0.000080 -0.000001 0.000000 -0.000002 15 H -0.001334 -0.007387 0.000103 -0.000001 0.000000 0.000041 16 H -0.001334 -0.007372 0.000103 -0.000001 0.000000 0.000041 13 14 15 16 1 C 0.002682 0.405728 0.414726 0.414725 2 O -0.008660 -0.053129 -0.032743 -0.032742 3 C -0.128011 0.025338 -0.048487 -0.048483 4 C 0.473747 -0.017968 0.033772 0.033761 5 C -0.030053 -0.002608 0.013971 0.013964 6 C 0.031617 -0.000224 0.001559 0.001560 7 C -0.006470 0.000764 -0.001334 -0.001334 8 C 0.000438 0.011674 -0.007387 -0.007372 9 H -0.000376 -0.000080 0.000103 0.000103 10 H 0.000111 -0.000001 -0.000001 -0.000001 11 H -0.000430 0.000000 0.000000 0.000000 12 H -0.006606 -0.000002 0.000041 0.000041 13 H 0.590035 0.000249 -0.001395 -0.001395 14 H 0.000249 0.551130 -0.028148 -0.028147 15 H -0.001395 -0.028148 0.576143 -0.051424 16 H -0.001395 -0.028147 -0.051424 0.576139 Mulliken charges: 1 1 C -0.143429 2 O -0.445090 3 C 0.304038 4 C 0.088845 5 C -0.311017 6 C -0.090259 7 C -0.056878 8 C -0.160833 9 H 0.089531 10 H 0.082916 11 H 0.079845 12 H 0.081182 13 H 0.084518 14 H 0.135423 15 H 0.130604 16 H 0.130605 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.253203 2 O -0.445090 3 C 0.304038 4 C 0.173363 5 C -0.229835 6 C -0.010414 7 C 0.026038 8 C -0.071302 Electronic spatial extent (au): = 980.0870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8000 Y= 1.0686 Z= 0.0000 Tot= 1.3349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1256 YY= -44.9669 ZZ= -51.6588 XY= -2.9514 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7915 YY= 0.9502 ZZ= -5.7417 XY= -2.9514 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.4496 YYY= -1.9379 ZZZ= 0.0000 XYY= 1.6564 XXY= 3.6236 XXZ= -0.0003 XZZ= -8.5877 YZZ= -0.6539 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -840.6997 YYYY= -313.0993 ZZZZ= -67.4194 XXXY= -2.2390 XXXZ= 0.0000 YYYX= 1.4627 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -205.6599 XXZZ= -178.8174 YYZZ= -73.9266 XXYZ= 0.0003 YYXZ= -0.0001 ZZXY= -0.6308 N-N= 3.460473179828D+02 E-N=-1.499595401019D+03 KE= 3.454261304918D+02 B after Tr= -0.039902 0.000031 0.011575 Rot= 1.000000 0.000002 0.000051 0.000005 Ang= 0.01 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,8,A8,3,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.41948348 B2=1.36534455 B3=1.39463605 B4=1.39472425 B5=1.38744365 B6=1.39483307 B7=1.39809467 B8=1.08294555 B9=1.08375104 B10=1.08282694 B11=1.08386483 B12=1.0810148 B13=1.08796977 B14=1.09441084 B15=1.09441084 A1=118.37927684 A2=124.49504686 A3=119.45225354 A4=120.97165553 A5=119.15833587 A6=119.80520267 A7=118.570664 A8=119.35977002 A9=120.41075931 A10=120.00678756 A11=119.46503392 A12=105.89156165 A13=111.42215797 A14=111.42203644 D1=0.00217687 D2=179.99968934 D3=0. D4=-0.00011518 D5=0.00014311 D6=179.999728 D7=-179.99990834 D8=179.999872 D9=179.99984506 D10=179.99989366 D11=179.99853821 D12=-61.25981622 D13=61.25669615 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C7H8O1\ZDANOVSKAIA\14-J an-2018\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\Anisole 180\\0,1\C,-0.118194391,-0.0000457423,0.0379898461\O,0.0276285178,-0.0 000580069,1.4499632991\C,1.289198239,-0.0000178796,1.9720816425\C,2.45 85460612,0.0000785416,1.2120583644\C,3.6953926108,0.0001181504,1.85662 51605\C,3.7787877645,0.0000635611,3.2415602194\C,2.6037636205,-0.00002 98379,3.9931435808\C,1.3676524082,-0.0000706906,3.3679733435\H,0.44714 05199,-0.0001409383,3.9384371253\H,2.651631557,-0.000073008,5.07583696 6\H,4.7438954448,0.0000928917,3.7325605619\H,4.5997052029,0.0001933803 ,1.2591457048\H,2.4219630736,0.0001244191,0.1316627498\H,-1.18965131,- 0.0001097031,-0.1508441615\H,0.3279976027,0.8932722112,-0.40992847\H,0 .3281126917,-0.8932935551,-0.4099537037\\Version=EM64L-G09RevD.01\Stat e=1-A\HF=-346.8770923\RMSD=1.921e-09\RMSF=4.549e-05\Dipole=0.0244895,0 .0000075,-0.524634\Quadrupole=0.2533318,-4.2688307,4.0154989,0.0002395 ,1.8208886,-0.0002034\PG=C01 [X(C7H8O1)]\\@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 39 minutes 50.4 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 14 20:47:28 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200457/Gau-17529.chk" ----------- Anisole 180 ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1179840439,-0.0000364543,0.0378039956 O,0,0.0278388649,-0.0000487189,1.4497774486 C,0,1.2894085861,-0.0000085916,1.971895792 C,0,2.4587564083,0.0000878296,1.2118725139 C,0,3.6956029579,0.0001274384,1.85643931 C,0,3.7789981116,0.0000728491,3.2413743689 C,0,2.6039739676,-0.0000205499,3.9929577303 C,0,1.3678627553,-0.0000614026,3.367787493 H,0,0.447350867,-0.0001316503,3.9382512748 H,0,2.6518419041,-0.0000637201,5.0756511154 H,0,4.7441057919,0.0001021796,3.7323747114 H,0,4.59991555,0.0002026683,1.2589598543 H,0,2.4221734207,0.0001337071,0.1314768993 H,0,-1.1894409629,-0.0001004151,-0.151030012 H,0,0.3282079498,0.8932814992,-0.4101143205 H,0,0.3283230388,-0.8932842671,-0.4101395543 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4195 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.088 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0944 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0944 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3653 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3946 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3981 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3947 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.081 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3874 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0839 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3948 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3852 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0829 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 105.8916 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 111.4222 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 111.422 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 109.3006 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 109.3008 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 109.4169 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.3793 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 124.495 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 115.6998 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.8052 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.4523 calculate D2E/DX2 analytically ! ! A12 A(3,4,13) 121.0827 calculate D2E/DX2 analytically ! ! A13 A(5,4,13) 119.465 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.9717 calculate D2E/DX2 analytically ! ! A15 A(4,5,12) 119.0216 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 120.0068 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 119.1583 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 120.4108 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 120.4309 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 120.5674 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 120.0728 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.3598 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.0451 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 118.5707 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.3842 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) 179.9985 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,3) -61.2598 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 61.2567 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.0022 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) -179.9983 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 179.9997 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,13) -0.0002 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.0001 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,13) -179.9998 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) -179.9997 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.0001 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) -0.0001 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 179.9997 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,12) -180.0 calculate D2E/DX2 analytically ! ! D16 D(13,4,5,6) 179.9999 calculate D2E/DX2 analytically ! ! D17 D(13,4,5,12) -0.0001 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) -0.0001 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) 179.9999 calculate D2E/DX2 analytically ! ! D20 D(12,5,6,7) 179.9998 calculate D2E/DX2 analytically ! ! D21 D(12,5,6,11) -0.0002 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.0001 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) -180.0 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) -179.9998 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,9) -179.9999 calculate D2E/DX2 analytically ! ! D28 D(10,7,8,3) -179.9999 calculate D2E/DX2 analytically ! ! D29 D(10,7,8,9) 0.0002 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117984 -0.000036 0.037804 2 8 0 0.027839 -0.000049 1.449777 3 6 0 1.289409 -0.000009 1.971896 4 6 0 2.458756 0.000088 1.211873 5 6 0 3.695603 0.000127 1.856439 6 6 0 3.778998 0.000073 3.241374 7 6 0 2.603974 -0.000021 3.992958 8 6 0 1.367863 -0.000061 3.367787 9 1 0 0.447351 -0.000132 3.938251 10 1 0 2.651842 -0.000064 5.075651 11 1 0 4.744106 0.000102 3.732375 12 1 0 4.599916 0.000203 1.258960 13 1 0 2.422173 0.000134 0.131477 14 1 0 -1.189441 -0.000100 -0.151030 15 1 0 0.328208 0.893281 -0.410114 16 1 0 0.328323 -0.893284 -0.410140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419483 0.000000 3 C 2.391958 1.365345 0.000000 4 C 2.831612 2.442531 1.394636 0.000000 5 C 4.225030 3.690239 2.408963 1.394724 0.000000 6 C 5.044733 4.157044 2.794572 2.421139 1.387444 7 C 4.801281 3.619978 2.410969 2.784874 2.399243 8 C 3.646441 2.339749 1.398095 2.416199 2.775346 9 H 3.941204 2.523587 2.139069 3.388052 3.858119 10 H 5.749073 4.475752 3.389620 3.868600 3.384193 11 H 6.106535 5.239602 3.877398 3.402316 2.149068 12 H 4.873376 4.576057 3.386404 2.141677 1.083865 13 H 2.541884 2.733268 2.161087 1.081015 2.144089 14 H 1.087970 2.011058 3.263665 3.894464 5.281438 15 H 1.094411 2.085056 2.719530 2.822742 4.156241 16 H 1.094411 2.085054 2.719507 2.822726 4.156217 6 7 8 9 10 6 C 0.000000 7 C 1.394833 0.000000 8 C 2.414447 1.385211 0.000000 9 H 3.403750 2.157317 1.082946 0.000000 10 H 2.152917 1.083751 2.136680 2.480617 0.000000 11 H 1.082827 2.155938 3.395871 4.301684 2.486355 12 H 2.145664 3.385045 3.859186 4.941902 4.285105 13 H 3.392998 3.865758 3.403715 4.288526 4.949506 14 H 6.016128 5.618063 4.349929 4.404692 6.486420 15 H 5.102856 5.036283 4.018891 4.440796 6.024198 16 H 5.102823 5.036246 4.018858 4.440765 6.024158 11 12 13 14 15 11 H 0.000000 12 H 2.477614 0.000000 13 H 4.284604 2.452301 0.000000 14 H 7.091390 5.958584 3.622647 0.000000 15 H 6.120305 4.672353 2.340027 1.780032 0.000000 16 H 6.120270 4.672335 2.340033 1.780034 1.786566 16 16 H 0.000000 Stoichiometry C7H8O Framework group C1[X(C7H8O)] Deg. of freedom 42 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 -2.767408 0.325536 -0.000015 2 8 0 -1.756887 -0.671349 0.000017 3 6 0 -0.451271 -0.271935 0.000005 4 6 0 -0.032241 1.058262 0.000008 5 6 0 1.332172 1.347458 0.000002 6 6 0 2.277321 0.331736 -0.000006 7 6 0 1.848543 -0.995558 -0.000005 8 6 0 0.497034 -1.299255 0.000000 9 1 0 0.149476 -2.324913 0.000002 10 1 0 2.574056 -1.800634 -0.000011 11 1 0 3.334366 0.566619 -0.000012 12 1 0 1.650048 2.383662 0.000005 13 1 0 -0.747584 1.868742 0.000016 14 1 0 -3.714351 -0.210167 -0.000026 15 1 0 -2.707930 0.955024 0.893261 16 1 0 -2.707892 0.955002 -0.893305 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0700268 1.5656008 1.2053930 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 280 symmetry adapted cartesian basis functions of A symmetry. There are 264 symmetry adapted basis functions of A symmetry. 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0473179828 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 264 RedAO= T EigKep= 2.74D-06 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-13362/200457/Gau-17529.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RB3LYP) = -346.877092320 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 264 NBasis= 264 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 264 NOA= 29 NOB= 29 NVA= 235 NVB= 235 **** Warning!!: The largest alpha MO coefficient is 0.17396723D+03 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 5 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.34D-14 1.96D-09 XBig12= 1.24D+02 7.02D+00. AX will form 36 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 11 ShMem 1 Linda. 48 vectors produced by pass 1 Test12= 1.34D-14 1.96D-09 XBig12= 3.16D+01 1.00D+00. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 48 vectors produced by pass 2 Test12= 1.34D-14 1.96D-09 XBig12= 2.65D-01 7.80D-02. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 48 vectors produced by pass 3 Test12= 1.34D-14 1.96D-09 XBig12= 1.04D-03 4.98D-03. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 48 vectors produced by pass 4 Test12= 1.34D-14 1.96D-09 XBig12= 1.97D-06 1.59D-04. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 47 vectors produced by pass 5 Test12= 1.34D-14 1.96D-09 XBig12= 2.79D-09 6.11D-06. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 18 vectors produced by pass 6 Test12= 1.34D-14 1.96D-09 XBig12= 3.76D-12 2.51D-07. 5 vectors produced by pass 7 Test12= 1.34D-14 1.96D-09 XBig12= 9.26D-14 6.41D-08. 2 vectors produced by pass 8 Test12= 1.34D-14 1.96D-09 XBig12= 4.74D-16 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 315 with 51 vectors. Isotropic polarizability for W= 0.000000 86.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.15784 -10.23519 -10.22712 -10.17655 -10.17526 Alpha occ. eigenvalues -- -10.17363 -10.16959 -10.16746 -1.07188 -0.85724 Alpha occ. eigenvalues -- -0.76245 -0.75131 -0.70070 -0.61499 -0.59588 Alpha occ. eigenvalues -- -0.54284 -0.49074 -0.48513 -0.47532 -0.45117 Alpha occ. eigenvalues -- -0.42923 -0.41940 -0.38468 -0.37265 -0.36373 Alpha occ. eigenvalues -- -0.33410 -0.32786 -0.25926 -0.22839 Alpha virt. eigenvalues -- -0.01617 -0.00167 0.00060 0.01419 0.02236 Alpha virt. eigenvalues -- 0.03508 0.03911 0.04434 0.05015 0.06969 Alpha virt. eigenvalues -- 0.07254 0.07415 0.08772 0.09153 0.10937 Alpha virt. eigenvalues -- 0.11597 0.12678 0.13007 0.13364 0.14308 Alpha virt. eigenvalues -- 0.14814 0.15203 0.15213 0.15748 0.17604 Alpha virt. eigenvalues -- 0.17889 0.18326 0.19731 0.20322 0.20544 Alpha virt. eigenvalues -- 0.20998 0.21386 0.22060 0.22603 0.23237 Alpha virt. eigenvalues -- 0.24135 0.24305 0.25435 0.25978 0.27015 Alpha virt. eigenvalues -- 0.27446 0.28331 0.31149 0.32107 0.33161 Alpha virt. eigenvalues -- 0.34873 0.35538 0.36878 0.38289 0.41803 Alpha virt. eigenvalues -- 0.43702 0.46931 0.48692 0.49816 0.51588 Alpha virt. eigenvalues -- 0.51781 0.52246 0.53091 0.53131 0.53550 Alpha virt. eigenvalues -- 0.55297 0.57321 0.57710 0.58686 0.59629 Alpha virt. eigenvalues -- 0.61071 0.61851 0.63276 0.63925 0.64653 Alpha virt. eigenvalues -- 0.64815 0.67529 0.68068 0.69504 0.70675 Alpha virt. eigenvalues -- 0.72463 0.72719 0.74286 0.76965 0.77021 Alpha virt. eigenvalues -- 0.78637 0.79054 0.80195 0.81763 0.82934 Alpha virt. eigenvalues -- 0.83882 0.84718 0.85099 0.86460 0.87185 Alpha virt. eigenvalues -- 0.89157 0.91122 0.97239 0.99901 1.00319 Alpha virt. eigenvalues -- 1.04710 1.05296 1.10185 1.12674 1.14796 Alpha virt. eigenvalues -- 1.15431 1.17308 1.19201 1.22466 1.23790 Alpha virt. eigenvalues -- 1.24381 1.28996 1.30397 1.30868 1.32418 Alpha virt. eigenvalues -- 1.34465 1.35142 1.36348 1.38633 1.40681 Alpha virt. eigenvalues -- 1.43388 1.48550 1.50990 1.51523 1.53575 Alpha virt. eigenvalues -- 1.56608 1.57286 1.58777 1.62829 1.64687 Alpha virt. eigenvalues -- 1.66545 1.67249 1.77838 1.79506 1.80309 Alpha virt. eigenvalues -- 1.83230 1.89528 1.91202 1.93077 1.99824 Alpha virt. eigenvalues -- 2.05321 2.05868 2.16012 2.16017 2.22821 Alpha virt. eigenvalues -- 2.24501 2.24724 2.30191 2.32107 2.34725 Alpha virt. eigenvalues -- 2.37661 2.39072 2.40988 2.50298 2.62387 Alpha virt. eigenvalues -- 2.63476 2.63746 2.64114 2.66192 2.67231 Alpha virt. eigenvalues -- 2.74425 2.75209 2.75726 2.77895 2.79867 Alpha virt. eigenvalues -- 2.84207 2.84566 2.85384 2.87594 2.89808 Alpha virt. eigenvalues -- 2.98077 2.98711 3.05465 3.05944 3.10748 Alpha virt. eigenvalues -- 3.12003 3.13209 3.17550 3.17952 3.22270 Alpha virt. eigenvalues -- 3.25376 3.26556 3.27830 3.29314 3.30658 Alpha virt. eigenvalues -- 3.32092 3.34796 3.35044 3.38268 3.39750 Alpha virt. eigenvalues -- 3.40194 3.44079 3.47451 3.48814 3.56064 Alpha virt. eigenvalues -- 3.57664 3.58905 3.59586 3.60132 3.60313 Alpha virt. eigenvalues -- 3.62737 3.66254 3.74064 3.74904 3.75854 Alpha virt. eigenvalues -- 3.76981 3.82505 3.85387 3.88511 3.91516 Alpha virt. eigenvalues -- 3.93732 3.94853 3.95796 3.97953 4.04453 Alpha virt. eigenvalues -- 4.12863 4.16629 4.25203 4.44622 4.54626 Alpha virt. eigenvalues -- 4.63029 4.81049 4.84215 5.03290 5.26960 Alpha virt. eigenvalues -- 5.49988 5.89782 6.98282 7.03677 7.07898 Alpha virt. eigenvalues -- 7.44360 7.51239 23.67073 23.98736 24.00436 Alpha virt. eigenvalues -- 24.00963 24.10870 24.11429 24.14357 50.04768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.858072 0.193616 -0.095506 -0.162461 -0.044816 0.002501 2 O 0.193616 8.421449 0.483540 0.087541 0.035822 -0.024735 3 C -0.095506 0.483540 5.925399 0.049314 -0.068622 -0.426628 4 C -0.162461 0.087541 0.049314 6.482573 0.369240 0.030652 5 C -0.044816 0.035822 -0.068622 0.369240 5.583151 0.429388 6 C 0.002501 -0.024735 -0.426628 0.030652 0.429388 5.137499 7 C 0.013432 -0.007250 0.046518 -0.377962 0.156014 0.368404 8 C 0.139922 -0.622031 0.010185 -1.109297 -0.495929 0.195146 9 H -0.000049 0.005067 -0.052810 0.042770 -0.011256 0.023395 10 H 0.000123 -0.000569 0.023865 -0.006675 0.025841 -0.070344 11 H 0.000163 0.000255 -0.007362 0.045372 -0.087488 0.442144 12 H 0.000573 -0.000340 0.007711 -0.063223 0.424399 -0.051676 13 H 0.002682 -0.008660 -0.128011 0.473747 -0.030053 0.031617 14 H 0.405728 -0.053129 0.025338 -0.017968 -0.002608 -0.000224 15 H 0.414726 -0.032743 -0.048487 0.033772 0.013971 0.001559 16 H 0.414725 -0.032742 -0.048483 0.033761 0.013964 0.001560 7 8 9 10 11 12 1 C 0.013432 0.139922 -0.000049 0.000123 0.000163 0.000573 2 O -0.007250 -0.622031 0.005067 -0.000569 0.000255 -0.000340 3 C 0.046518 0.010185 -0.052810 0.023865 -0.007362 0.007711 4 C -0.377962 -1.109297 0.042770 -0.006675 0.045372 -0.063223 5 C 0.156014 -0.495929 -0.011256 0.025841 -0.087488 0.424399 6 C 0.368404 0.195146 0.023395 -0.070344 0.442144 -0.051676 7 C 5.160913 0.414270 -0.092061 0.432437 -0.082670 0.033208 8 C 0.414270 7.262635 0.430947 -0.071209 0.026913 -0.018073 9 H -0.092061 0.430947 0.571561 -0.006562 -0.000388 0.000105 10 H 0.432437 -0.071209 -0.006562 0.596029 -0.005483 -0.000477 11 H -0.082670 0.026913 -0.000388 -0.005483 0.594842 -0.005714 12 H 0.033208 -0.018073 0.000105 -0.000477 -0.005714 0.598851 13 H -0.006470 0.000438 -0.000376 0.000111 -0.000430 -0.006606 14 H 0.000764 0.011674 -0.000080 -0.000001 0.000000 -0.000002 15 H -0.001334 -0.007387 0.000103 -0.000001 0.000000 0.000041 16 H -0.001334 -0.007372 0.000103 -0.000001 0.000000 0.000041 13 14 15 16 1 C 0.002682 0.405728 0.414726 0.414725 2 O -0.008660 -0.053129 -0.032743 -0.032742 3 C -0.128011 0.025338 -0.048487 -0.048483 4 C 0.473747 -0.017968 0.033772 0.033761 5 C -0.030053 -0.002608 0.013971 0.013964 6 C 0.031617 -0.000224 0.001559 0.001560 7 C -0.006470 0.000764 -0.001334 -0.001334 8 C 0.000438 0.011674 -0.007387 -0.007372 9 H -0.000376 -0.000080 0.000103 0.000103 10 H 0.000111 -0.000001 -0.000001 -0.000001 11 H -0.000430 0.000000 0.000000 0.000000 12 H -0.006606 -0.000002 0.000041 0.000041 13 H 0.590035 0.000249 -0.001395 -0.001395 14 H 0.000249 0.551130 -0.028148 -0.028147 15 H -0.001395 -0.028148 0.576142 -0.051424 16 H -0.001395 -0.028147 -0.051424 0.576138 Mulliken charges: 1 1 C -0.143430 2 O -0.445090 3 C 0.304037 4 C 0.088845 5 C -0.311017 6 C -0.090259 7 C -0.056878 8 C -0.160833 9 H 0.089531 10 H 0.082916 11 H 0.079845 12 H 0.081182 13 H 0.084518 14 H 0.135423 15 H 0.130604 16 H 0.130605 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.253203 2 O -0.445090 3 C 0.304037 4 C 0.173364 5 C -0.229835 6 C -0.010414 7 C 0.026038 8 C -0.071302 APT charges: 1 1 C 0.507748 2 O -0.870853 3 C 0.594840 4 C -0.176118 5 C 0.057293 6 C -0.144546 7 C 0.057874 8 C -0.153383 9 H 0.053698 10 H 0.030219 11 H 0.033765 12 H 0.028171 13 H 0.050559 14 H 0.000026 15 H -0.034648 16 H -0.034646 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.438481 2 O -0.870853 3 C 0.594840 4 C -0.125559 5 C 0.085464 6 C -0.110781 7 C 0.088093 8 C -0.099685 Electronic spatial extent (au): = 980.0870 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8000 Y= 1.0686 Z= 0.0000 Tot= 1.3349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1256 YY= -44.9669 ZZ= -51.6588 XY= -2.9514 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7915 YY= 0.9502 ZZ= -5.7417 XY= -2.9514 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.4496 YYY= -1.9379 ZZZ= 0.0000 XYY= 1.6564 XXY= 3.6236 XXZ= -0.0003 XZZ= -8.5877 YZZ= -0.6539 YYZ= 0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -840.6997 YYYY= -313.0993 ZZZZ= -67.4194 XXXY= -2.2390 XXXZ= 0.0000 YYYX= 1.4627 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -205.6599 XXZZ= -178.8174 YYZZ= -73.9266 XXYZ= 0.0003 YYXZ= -0.0001 ZZXY= -0.6308 N-N= 3.460473179828D+02 E-N=-1.499595402583D+03 KE= 3.454261309910D+02 Exact polarizability: 113.298 -1.015 90.807 0.000 0.000 55.122 Approx polarizability: 165.815 1.542 151.298 0.000 0.000 83.778 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -0.0009 -0.0009 -0.0007 2.3976 11.3278 18.9363 Low frequencies --- 90.9136 206.2731 258.5312 Diagonal vibrational polarizability: 9.8402904 1.7280683 20.0652552 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 -- 90.9030 206.2693 258.5253 Red. masses -- 3.1566 1.7036 3.0448 Frc consts -- 0.0154 0.0427 0.1199 IR Inten -- 4.2815 0.1049 2.4443 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.26 0.00 0.00 0.00 0.21 0.22 0.00 2 8 0.00 0.00 -0.21 0.00 0.00 0.12 -0.04 -0.05 0.00 3 6 0.00 0.00 -0.12 0.00 0.00 -0.06 -0.01 -0.15 0.00 4 6 0.00 0.00 -0.16 0.00 0.00 -0.09 -0.09 -0.12 0.00 5 6 0.00 0.00 -0.04 0.00 0.00 0.03 -0.14 0.01 0.00 6 6 0.00 0.00 0.11 0.00 0.00 0.12 -0.07 0.08 0.00 7 6 0.00 0.00 0.12 0.00 0.00 -0.02 0.03 0.04 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.12 0.05 -0.09 0.00 9 1 0.00 0.00 0.02 0.00 0.00 -0.18 0.15 -0.12 0.00 10 1 0.00 0.00 0.24 0.00 0.00 -0.02 0.11 0.11 0.00 11 1 0.00 0.00 0.21 0.00 0.00 0.25 -0.08 0.15 0.00 12 1 0.00 0.00 -0.07 0.00 0.00 0.07 -0.23 0.03 0.00 13 1 0.00 0.00 -0.27 0.00 0.00 -0.15 -0.14 -0.17 0.00 14 1 0.00 0.00 0.38 0.00 0.00 0.50 0.07 0.48 0.00 15 1 0.23 -0.20 0.39 0.25 0.38 -0.29 0.39 0.20 0.00 16 1 -0.23 0.20 0.39 -0.25 -0.38 -0.29 0.39 0.20 0.00 4 5 6 A A A Frequencies -- 269.0161 425.0322 447.9830 Red. masses -- 1.6965 2.9756 4.6934 Frc consts -- 0.0723 0.3167 0.5550 IR Inten -- 0.4252 0.0001 0.8829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.30 -0.11 0.00 2 8 0.00 0.00 0.14 0.00 0.00 0.00 0.18 -0.12 0.00 3 6 0.00 0.00 -0.04 0.00 0.00 -0.01 0.04 0.15 0.00 4 6 0.00 0.00 -0.11 0.00 0.00 0.22 -0.08 0.19 0.00 5 6 0.00 0.00 -0.03 0.00 0.00 -0.20 -0.05 0.05 0.00 6 6 0.00 0.00 0.10 0.00 0.00 0.00 -0.18 -0.08 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.21 -0.17 -0.08 0.00 8 6 0.00 0.00 -0.11 0.00 0.00 -0.21 -0.14 0.06 0.00 9 1 0.00 0.00 -0.15 0.00 0.00 -0.43 -0.36 0.14 0.00 10 1 0.00 0.00 0.03 0.00 0.00 0.46 -0.19 -0.10 0.00 11 1 0.00 0.00 0.23 0.00 0.00 -0.03 -0.16 -0.15 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.46 0.12 -0.01 0.00 13 1 0.00 0.00 -0.12 0.00 0.00 0.45 -0.06 0.21 0.00 14 1 0.00 0.00 -0.56 0.00 0.00 0.06 0.23 0.02 0.00 15 1 -0.37 -0.28 0.24 0.03 0.04 -0.03 0.39 -0.11 0.00 16 1 0.37 0.28 0.24 -0.03 -0.04 -0.03 0.39 -0.11 0.00 7 8 9 A A A Frequencies -- 517.4948 562.2555 631.4453 Red. masses -- 2.7264 5.0011 6.4268 Frc consts -- 0.4302 0.9315 1.5098 IR Inten -- 10.8265 6.8648 0.4837 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.06 0.00 0.00 0.03 -0.04 0.00 2 8 0.00 0.00 -0.08 0.20 0.29 0.00 -0.01 -0.04 0.00 3 6 0.00 0.00 0.28 0.20 -0.04 0.00 0.02 -0.13 0.00 4 6 0.00 0.00 0.02 -0.04 -0.02 0.00 0.28 -0.14 0.00 5 6 0.00 0.00 -0.13 -0.13 0.07 0.00 0.21 0.29 0.00 6 6 0.00 0.00 0.19 -0.23 -0.01 0.00 -0.02 0.13 0.00 7 6 0.00 0.00 -0.12 0.01 -0.11 0.00 -0.31 0.18 0.00 8 6 0.00 0.00 0.01 0.05 -0.23 0.00 -0.20 -0.23 0.00 9 1 0.00 0.00 -0.39 -0.04 -0.20 0.00 -0.05 -0.28 0.00 10 1 0.00 0.00 -0.50 0.19 0.05 0.00 -0.21 0.28 0.00 11 1 0.00 0.00 0.20 -0.24 0.03 0.00 0.08 -0.30 0.00 12 1 0.00 0.00 -0.51 -0.07 0.05 0.00 0.07 0.34 0.00 13 1 0.00 0.00 -0.37 -0.26 -0.21 0.00 0.15 -0.25 0.00 14 1 0.00 0.00 0.03 0.17 -0.40 0.00 0.01 -0.02 0.00 15 1 0.05 -0.02 0.00 -0.34 0.02 0.01 0.04 -0.04 0.00 16 1 -0.05 0.02 0.00 -0.34 0.02 -0.01 0.04 -0.04 0.00 10 11 12 A A A Frequencies -- 700.4019 763.0723 798.7289 Red. masses -- 2.0137 1.7181 5.1967 Frc consts -- 0.5820 0.5894 1.9533 IR Inten -- 29.1795 59.1918 15.5460 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 -0.13 0.07 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.03 -0.16 -0.19 0.00 3 6 0.00 0.00 0.12 0.00 0.00 -0.19 0.07 0.02 0.00 4 6 0.00 0.00 -0.08 0.00 0.00 0.09 0.04 0.23 0.00 5 6 0.00 0.00 0.16 0.00 0.00 0.02 0.09 0.27 0.00 6 6 0.00 0.00 -0.11 0.00 0.00 0.12 -0.18 -0.05 0.00 7 6 0.00 0.00 0.16 0.00 0.00 0.00 0.16 -0.20 0.00 8 6 0.00 0.00 -0.09 0.00 0.00 0.07 0.12 -0.15 0.00 9 1 0.00 0.00 -0.52 0.00 0.00 -0.01 -0.01 -0.11 0.00 10 1 0.00 0.00 -0.06 0.00 0.00 -0.45 0.39 0.00 0.00 11 1 0.00 0.00 -0.57 0.00 0.00 -0.63 -0.17 -0.07 0.00 12 1 0.00 0.00 -0.08 0.00 0.00 -0.55 0.42 0.17 0.00 13 1 0.00 0.00 -0.55 0.00 0.00 -0.17 -0.03 0.18 0.00 14 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.28 0.34 0.00 15 1 0.00 -0.01 0.01 -0.01 0.00 0.00 0.07 0.06 -0.01 16 1 0.00 0.01 0.01 0.01 0.00 0.00 0.07 0.06 0.01 13 14 15 A A A Frequencies -- 823.0283 891.1457 963.6733 Red. masses -- 1.2474 1.4969 1.3446 Frc consts -- 0.4978 0.7004 0.7357 IR Inten -- 0.2643 6.7658 0.1166 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 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.10 0.00 0.00 0.01 4 6 0.00 0.00 -0.09 0.00 0.00 0.11 0.00 0.00 0.06 5 6 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.12 6 6 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 0.04 7 6 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 0.08 8 6 0.00 0.00 0.08 0.00 0.00 0.11 0.00 0.00 -0.08 9 1 0.00 0.00 -0.51 0.00 0.00 -0.58 0.00 0.00 0.40 10 1 0.00 0.00 -0.45 0.00 0.00 -0.11 0.00 0.00 -0.41 11 1 0.00 0.00 -0.13 0.00 0.00 0.54 0.00 0.00 -0.23 12 1 0.00 0.00 0.31 0.00 0.00 0.20 0.00 0.00 0.68 13 1 0.00 0.00 0.64 0.00 0.00 -0.53 0.00 0.00 -0.35 14 1 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 15 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 982.6005 1013.2818 1041.6332 Red. masses -- 1.2721 5.9562 2.6311 Frc consts -- 0.7237 3.6031 1.6820 IR Inten -- 0.1819 2.1814 3.4439 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 -0.06 0.00 0.08 -0.07 0.00 2 8 0.00 0.00 0.00 -0.03 0.06 0.00 -0.06 0.07 0.00 3 6 0.00 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 4 6 0.00 0.00 0.01 -0.25 0.29 0.00 -0.02 -0.09 0.00 5 6 0.00 0.00 -0.06 0.00 -0.05 0.00 0.00 0.20 0.00 6 6 0.00 0.00 0.09 0.34 0.09 0.00 0.12 0.05 0.00 7 6 0.00 0.00 -0.10 -0.02 0.03 0.00 0.10 -0.20 0.00 8 6 0.00 0.00 0.05 -0.09 -0.39 0.00 -0.07 0.05 0.00 9 1 0.00 0.00 -0.36 0.05 -0.45 0.00 -0.47 0.18 0.00 10 1 0.00 0.00 0.65 0.03 0.05 0.00 -0.12 -0.42 0.00 11 1 0.00 0.00 -0.51 0.35 0.12 0.00 0.12 0.12 0.00 12 1 0.00 0.00 0.38 0.02 -0.04 0.00 -0.35 0.31 0.00 13 1 0.00 0.00 -0.13 -0.13 0.42 0.00 -0.26 -0.30 0.00 14 1 0.00 0.00 0.00 0.04 -0.03 0.00 0.07 -0.06 0.00 15 1 0.00 0.00 0.00 0.06 -0.05 0.00 0.03 -0.05 0.00 16 1 0.00 0.00 0.00 0.06 -0.05 0.00 0.03 -0.05 0.00 19 20 21 A A A Frequencies -- 1064.5665 1102.8453 1170.2261 Red. masses -- 4.0206 1.5449 1.2734 Frc consts -- 2.6846 1.1071 1.0274 IR Inten -- 54.3189 10.2521 0.8901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.22 0.00 0.03 0.00 0.00 0.00 0.00 -0.14 2 8 0.20 -0.20 0.00 -0.01 0.03 0.00 0.00 0.00 0.06 3 6 0.17 0.01 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 4 6 -0.08 0.00 0.00 -0.11 0.01 0.00 0.00 0.00 0.00 5 6 -0.04 0.02 0.00 0.04 0.09 0.00 0.00 0.00 0.00 6 6 0.15 0.02 0.00 0.02 -0.09 0.00 0.00 0.00 0.00 7 6 -0.09 -0.02 0.00 -0.05 0.02 0.00 0.00 0.00 0.00 8 6 -0.03 0.01 0.00 0.08 0.06 0.00 0.00 0.00 0.00 9 1 -0.36 0.13 0.00 0.54 -0.08 0.00 0.00 0.00 0.01 10 1 -0.35 -0.26 0.00 -0.23 -0.13 0.00 0.00 0.00 0.00 11 1 0.19 -0.10 0.00 0.12 -0.54 0.00 0.00 0.00 0.00 12 1 -0.27 0.10 0.00 0.23 0.04 0.00 0.00 0.00 0.00 13 1 -0.33 -0.23 0.00 -0.39 -0.23 0.00 0.00 0.00 0.02 14 1 -0.13 0.10 0.00 0.08 -0.09 0.00 0.00 0.00 0.28 15 1 -0.16 0.15 0.02 -0.06 0.00 0.01 0.42 -0.49 0.18 16 1 -0.16 0.15 -0.02 -0.06 0.00 -0.01 -0.42 0.49 0.18 22 23 24 A A A Frequencies -- 1180.2350 1196.5132 1204.3528 Red. masses -- 1.1323 1.1567 1.4338 Frc consts -- 0.9293 0.9756 1.2253 IR Inten -- 3.4905 19.0562 9.6662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.08 -0.12 0.00 2 8 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.07 0.00 3 6 -0.01 0.01 0.00 0.03 0.00 0.00 0.08 0.05 0.00 4 6 0.01 -0.01 0.00 -0.05 -0.03 0.00 0.00 -0.02 0.00 5 6 0.03 -0.01 0.00 0.06 -0.03 0.00 -0.01 -0.02 0.00 6 6 -0.02 0.06 0.00 0.00 0.02 0.00 0.01 0.00 0.00 7 6 -0.04 -0.05 0.00 0.01 0.04 0.00 -0.03 0.01 0.00 8 6 0.02 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 9 1 0.34 -0.11 0.00 -0.40 0.13 0.00 0.03 0.00 0.00 10 1 -0.43 -0.40 0.00 0.20 0.21 0.00 -0.06 -0.02 0.00 11 1 -0.15 0.63 0.00 -0.03 0.18 0.00 0.03 -0.10 0.00 12 1 0.31 -0.09 0.00 0.60 -0.20 0.00 -0.10 0.00 0.00 13 1 -0.02 -0.03 0.00 -0.42 -0.35 0.00 -0.16 -0.17 0.00 14 1 -0.02 0.02 0.00 0.01 0.00 0.00 -0.47 0.56 0.00 15 1 0.02 0.00 0.00 -0.03 0.00 0.00 0.41 -0.03 -0.09 16 1 0.02 0.00 0.00 -0.03 0.00 0.00 0.41 -0.03 0.09 25 26 27 A A A Frequencies -- 1271.3406 1333.0482 1360.5532 Red. masses -- 4.1717 3.5366 1.6066 Frc consts -- 3.9727 3.7027 1.7523 IR Inten -- 219.4777 28.6647 8.4787 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 0.00 0.07 0.02 0.00 0.00 -0.01 0.00 2 8 -0.25 -0.01 0.00 -0.07 -0.05 0.00 -0.03 0.02 0.00 3 6 0.35 -0.02 0.00 0.02 0.31 0.00 0.03 -0.03 0.00 4 6 0.11 0.11 0.00 -0.05 -0.09 0.00 -0.10 -0.06 0.00 5 6 -0.13 -0.06 0.00 0.16 -0.10 0.00 0.03 -0.01 0.00 6 6 0.02 -0.06 0.00 -0.04 0.13 0.00 -0.03 0.12 0.00 7 6 -0.04 0.10 0.00 -0.14 -0.12 0.00 -0.04 0.00 0.00 8 6 0.02 0.01 0.00 0.13 -0.07 0.00 0.14 -0.02 0.00 9 1 -0.12 0.07 0.00 0.26 -0.11 0.00 -0.50 0.19 0.00 10 1 -0.48 -0.29 0.00 0.29 0.26 0.00 -0.30 -0.23 0.00 11 1 -0.02 0.12 0.00 0.01 -0.08 0.00 0.07 -0.37 0.00 12 1 -0.30 -0.02 0.00 -0.55 0.11 0.00 0.25 -0.07 0.00 13 1 -0.15 -0.13 0.00 -0.22 -0.25 0.00 0.40 0.38 0.00 14 1 0.12 -0.05 0.00 0.13 -0.10 0.00 0.02 -0.03 0.00 15 1 -0.34 0.01 0.02 -0.20 0.00 0.04 0.01 0.01 -0.02 16 1 -0.34 0.01 -0.02 -0.20 0.00 -0.04 0.01 0.01 0.02 28 29 30 A A A Frequencies -- 1474.4086 1490.5377 1493.7612 Red. masses -- 1.1832 1.9953 1.0461 Frc consts -- 1.5155 2.6119 1.3753 IR Inten -- 7.3073 4.9067 8.6402 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.00 0.01 0.04 0.00 0.00 0.00 -0.06 2 8 0.04 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 -0.01 3 6 -0.01 0.00 0.00 -0.04 0.13 0.00 0.00 0.00 0.00 4 6 -0.02 -0.03 0.00 0.10 -0.02 0.00 0.00 0.00 0.00 5 6 -0.02 0.02 0.00 -0.13 -0.04 0.00 0.00 0.00 0.00 6 6 0.01 0.02 0.00 -0.02 0.12 0.00 0.00 0.00 0.00 7 6 0.01 -0.02 0.00 0.12 0.01 0.00 0.00 0.00 0.00 8 6 -0.04 0.01 0.00 -0.08 -0.06 0.00 0.00 0.00 0.00 9 1 0.11 -0.04 0.00 0.13 -0.15 0.00 0.00 0.00 0.00 10 1 0.06 0.02 0.00 -0.18 -0.28 0.00 0.00 0.00 0.00 11 1 0.03 -0.05 0.00 0.13 -0.57 0.00 0.00 0.00 0.00 12 1 0.13 -0.03 0.00 0.34 -0.20 0.00 0.00 0.00 0.00 13 1 0.12 0.09 0.00 -0.08 -0.20 0.00 0.00 0.00 -0.02 14 1 -0.26 0.51 0.00 -0.01 0.07 0.00 0.00 0.00 0.72 15 1 -0.45 0.25 -0.17 -0.04 -0.26 0.20 -0.47 -0.09 0.07 16 1 -0.45 0.25 0.17 -0.04 -0.26 -0.20 0.47 0.09 0.07 31 32 33 A A A Frequencies -- 1506.5067 1531.9760 1623.8137 Red. masses -- 1.1139 2.1729 5.6910 Frc consts -- 1.4895 3.0047 8.8412 IR Inten -- 26.9816 85.2626 22.3864 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.00 0.02 -0.02 0.00 0.01 0.01 0.00 2 8 0.02 0.02 0.00 0.05 0.00 0.00 -0.02 -0.03 0.00 3 6 -0.01 -0.04 0.00 -0.16 -0.01 0.00 0.01 0.32 0.00 4 6 -0.03 0.01 0.00 0.05 0.10 0.00 -0.13 -0.25 0.00 5 6 0.04 0.01 0.00 0.11 -0.07 0.00 -0.04 0.17 0.00 6 6 0.00 -0.03 0.00 -0.10 -0.03 0.00 0.03 -0.33 0.00 7 6 -0.03 0.00 0.00 0.09 0.13 0.00 0.12 0.24 0.00 8 6 0.03 0.01 0.00 0.08 -0.09 0.00 0.01 -0.16 0.00 9 1 -0.07 0.05 0.00 -0.39 0.06 0.00 -0.12 -0.13 0.00 10 1 0.02 0.05 0.00 -0.38 -0.29 0.00 -0.32 -0.13 0.00 11 1 -0.04 0.14 0.00 -0.12 -0.03 0.00 -0.13 0.40 0.00 12 1 -0.09 0.05 0.00 -0.42 0.09 0.00 0.17 0.13 0.00 13 1 0.03 0.06 0.00 -0.36 -0.26 0.00 0.39 0.19 0.00 14 1 -0.18 0.37 0.00 -0.06 0.13 0.00 0.06 -0.08 0.00 15 1 -0.19 -0.48 0.36 -0.13 0.13 -0.09 0.02 -0.01 0.02 16 1 -0.19 -0.48 -0.36 -0.13 0.13 0.09 0.02 -0.01 -0.02 34 35 36 A A A Frequencies -- 1640.8854 3005.0902 3061.3947 Red. masses -- 5.4678 1.0345 1.1062 Frc consts -- 8.6740 5.5042 6.1082 IR Inten -- 71.1220 51.2721 35.9084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.01 -0.05 0.00 0.00 0.00 0.09 2 8 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.21 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.22 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.30 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.16 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.24 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.33 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.39 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.12 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.11 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.38 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.12 0.25 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 14 1 0.01 -0.05 0.00 -0.26 -0.15 0.00 0.00 0.00 0.02 15 1 0.08 -0.05 0.04 0.04 0.37 0.56 -0.06 -0.41 -0.57 16 1 0.08 -0.05 -0.04 0.04 0.37 -0.56 0.06 0.41 -0.57 37 38 39 A A A Frequencies -- 3129.8424 3162.4929 3169.7459 Red. masses -- 1.0991 1.0855 1.0890 Frc consts -- 6.3436 6.3966 6.4467 IR Inten -- 20.4789 1.7627 10.4852 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.02 0.05 0.00 0.02 0.05 0.00 6 6 0.00 0.00 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.03 -0.03 0.00 -0.04 0.05 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 9 1 0.00 0.00 0.00 -0.06 -0.17 0.00 0.09 0.29 0.00 10 1 0.00 0.00 0.00 -0.33 0.37 0.00 0.47 -0.52 0.00 11 1 0.00 0.00 0.00 0.49 0.11 0.00 -0.05 -0.01 0.00 12 1 0.00 0.01 0.00 -0.19 -0.63 0.00 -0.18 -0.59 0.00 13 1 0.02 -0.02 0.00 -0.10 0.11 0.00 -0.09 0.11 0.00 14 1 0.83 0.48 0.00 0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.00 0.10 0.17 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.10 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3184.8780 3191.9142 3201.6376 Red. masses -- 1.0919 1.0957 1.0923 Frc consts -- 6.5258 6.5771 6.5967 IR Inten -- 18.5290 9.8484 5.0246 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 8 0.00 0.00 0.00 0.00 0.00 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 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.05 0.06 0.00 5 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.01 0.02 0.00 6 6 -0.06 -0.01 0.00 0.04 0.01 0.00 0.01 0.00 0.00 7 6 0.00 0.01 0.00 0.03 -0.03 0.00 0.00 -0.01 0.00 8 6 -0.02 -0.05 0.00 -0.02 -0.06 0.00 0.00 0.00 0.00 9 1 0.20 0.60 0.00 0.22 0.65 0.00 0.01 0.03 0.00 10 1 0.03 -0.04 0.00 -0.33 0.36 0.00 -0.05 0.05 0.00 11 1 0.68 0.15 0.00 -0.48 -0.11 0.00 -0.14 -0.03 0.00 12 1 0.08 0.26 0.00 -0.04 -0.14 0.00 -0.08 -0.26 0.00 13 1 0.11 -0.13 0.00 -0.12 0.13 0.00 0.63 -0.71 0.00 14 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 108.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.962853 1152.746766 1497.222242 X 0.999754 -0.022196 0.000000 Y 0.022196 0.999754 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24332 0.07514 0.05785 Rotational constants (GHZ): 5.07003 1.56560 1.20539 Zero-point vibrational energy 347748.8 (Joules/Mol) 83.11395 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.79 296.78 371.96 387.05 611.53 (Kelvin) 644.55 744.56 808.96 908.51 1007.72 1097.89 1149.19 1184.15 1282.16 1386.51 1413.74 1457.88 1498.68 1531.67 1586.75 1683.69 1698.09 1721.51 1732.79 1829.17 1917.96 1957.53 2121.34 2144.55 2149.19 2167.52 2204.17 2336.30 2360.87 4323.65 4404.66 4503.14 4550.12 4560.55 4582.32 4592.45 4606.44 Zero-point correction= 0.132451 (Hartree/Particle) Thermal correction to Energy= 0.139352 Thermal correction to Enthalpy= 0.140296 Thermal correction to Gibbs Free Energy= 0.101344 Sum of electronic and zero-point Energies= -346.744642 Sum of electronic and thermal Energies= -346.737741 Sum of electronic and thermal Enthalpies= -346.736796 Sum of electronic and thermal Free Energies= -346.775748 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.444 26.459 81.981 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.949 Rotational 0.889 2.981 27.910 Vibrational 85.667 20.498 14.122 Vibration 1 0.602 1.956 3.641 Vibration 2 0.641 1.831 2.076 Vibration 3 0.667 1.748 1.672 Vibration 4 0.673 1.730 1.603 Vibration 5 0.787 1.416 0.875 Vibration 6 0.807 1.365 0.802 Vibration 7 0.873 1.211 0.616 Vibration 8 0.918 1.113 0.519 Q Log10(Q) Ln(Q) Total Bot 0.242655D-46 -46.615010 -107.335027 Total V=0 0.203174D+15 14.307868 32.945084 Vib (Bot) 0.195882D-59 -59.708006 -137.482766 Vib (Bot) 1 0.226145D+01 0.354387 0.816006 Vib (Bot) 2 0.964326D+00 -0.015776 -0.036326 Vib (Bot) 3 0.751850D+00 -0.123869 -0.285218 Vib (Bot) 4 0.718761D+00 -0.143415 -0.330226 Vib (Bot) 5 0.411526D+00 -0.385602 -0.887882 Vib (Bot) 6 0.383425D+00 -0.416320 -0.958612 Vib (Bot) 7 0.312630D+00 -0.504970 -1.162735 Vib (Bot) 8 0.275819D+00 -0.559375 -1.288010 Vib (V=0) 0.164011D+02 1.214872 2.797346 Vib (V=0) 1 0.281607D+01 0.449643 1.035341 Vib (V=0) 2 0.158624D+01 0.200370 0.461369 Vib (V=0) 3 0.140293D+01 0.147035 0.338561 Vib (V=0) 4 0.137557D+01 0.138482 0.318866 Vib (V=0) 5 0.114758D+01 0.059781 0.137651 Vib (V=0) 6 0.113009D+01 0.053113 0.122298 Vib (V=0) 7 0.108969D+01 0.037304 0.085896 Vib (V=0) 8 0.107103D+01 0.029802 0.068622 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.441507D+08 7.644938 17.603120 Rotational 0.280581D+06 5.448059 12.544619 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065591 0.000000164 -0.000036301 2 8 0.000066240 -0.000000440 -0.000021171 3 6 0.000007387 0.000000679 0.000092143 4 6 -0.000062849 -0.000000153 -0.000049511 5 6 0.000105780 -0.000000069 0.000107803 6 6 0.000089994 0.000000021 -0.000135347 7 6 -0.000120982 -0.000000207 -0.000013586 8 6 -0.000005928 0.000000127 -0.000031754 9 1 0.000025668 -0.000000109 0.000041676 10 1 0.000036467 0.000000052 -0.000001009 11 1 -0.000010059 0.000000079 0.000024682 12 1 -0.000018454 -0.000000041 -0.000034093 13 1 -0.000031603 -0.000000026 0.000014325 14 1 -0.000014374 -0.000000125 -0.000002319 15 1 -0.000000696 -0.000015070 0.000022291 16 1 -0.000001002 0.000015120 0.000022172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135347 RMS 0.000045483 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080469 RMS 0.000026903 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. ITU= 0 Eigenvalues --- 0.00381 0.01316 0.01657 0.01693 0.01796 Eigenvalues --- 0.02161 0.02271 0.02483 0.02837 0.02868 Eigenvalues --- 0.03195 0.08642 0.08704 0.10760 0.11184 Eigenvalues --- 0.11495 0.12324 0.12571 0.12949 0.17946 Eigenvalues --- 0.18264 0.18844 0.19421 0.19594 0.21947 Eigenvalues --- 0.26997 0.32314 0.32474 0.32770 0.34151 Eigenvalues --- 0.35058 0.35361 0.35662 0.35896 0.36085 Eigenvalues --- 0.37095 0.38811 0.40982 0.45290 0.46337 Eigenvalues --- 0.48924 0.52545 Angle between quadratic step and forces= 27.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025520 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68244 0.00003 0.00000 0.00008 0.00008 2.68252 R2 2.05596 0.00001 0.00000 0.00000 0.00000 2.05597 R3 2.06814 -0.00002 0.00000 -0.00005 -0.00005 2.06809 R4 2.06814 -0.00002 0.00000 -0.00005 -0.00005 2.06809 R5 2.58013 0.00000 0.00000 -0.00002 -0.00002 2.58010 R6 2.63548 0.00000 0.00000 -0.00004 -0.00004 2.63544 R7 2.64202 -0.00003 0.00000 -0.00005 -0.00005 2.64196 R8 2.63565 0.00008 0.00000 0.00024 0.00024 2.63589 R9 2.04282 -0.00002 0.00000 -0.00005 -0.00005 2.04277 R10 2.62189 -0.00007 0.00000 -0.00022 -0.00022 2.62167 R11 2.04821 0.00000 0.00000 -0.00001 -0.00001 2.04820 R12 2.63585 0.00008 0.00000 0.00025 0.00025 2.63611 R13 2.04625 0.00000 0.00000 0.00000 0.00000 2.04625 R14 2.61767 -0.00004 0.00000 -0.00013 -0.00013 2.61754 R15 2.04799 0.00000 0.00000 0.00002 0.00002 2.04801 R16 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 A1 1.84816 0.00004 0.00000 0.00015 0.00015 1.84830 A2 1.94468 -0.00002 0.00000 -0.00014 -0.00014 1.94454 A3 1.94468 -0.00002 0.00000 -0.00014 -0.00014 1.94454 A4 1.90766 0.00001 0.00000 0.00012 0.00012 1.90777 A5 1.90766 0.00001 0.00000 0.00011 0.00011 1.90777 A6 1.90968 0.00000 0.00000 -0.00008 -0.00008 1.90960 A7 2.06611 0.00005 0.00000 0.00023 0.00023 2.06633 A8 2.17285 -0.00006 0.00000 -0.00024 -0.00024 2.17261 A9 2.01934 0.00005 0.00000 0.00019 0.00019 2.01953 A10 2.09100 0.00001 0.00000 0.00005 0.00005 2.09104 A11 2.08484 0.00002 0.00000 0.00016 0.00016 2.08499 A12 2.11329 -0.00004 0.00000 -0.00027 -0.00027 2.11302 A13 2.08506 0.00001 0.00000 0.00012 0.00012 2.08517 A14 2.11135 -0.00004 0.00000 -0.00019 -0.00019 2.11116 A15 2.07732 -0.00001 0.00000 -0.00020 -0.00020 2.07711 A16 2.09451 0.00005 0.00000 0.00040 0.00040 2.09491 A17 2.07971 -0.00001 0.00000 -0.00004 -0.00004 2.07966 A18 2.10156 0.00005 0.00000 0.00046 0.00046 2.10203 A19 2.10192 -0.00004 0.00000 -0.00042 -0.00042 2.10150 A20 2.10430 0.00004 0.00000 0.00024 0.00024 2.10454 A21 2.09567 -0.00004 0.00000 -0.00037 -0.00037 2.09529 A22 2.08322 0.00000 0.00000 0.00013 0.00013 2.08335 A23 2.09518 -0.00003 0.00000 -0.00021 -0.00021 2.09497 A24 2.06945 0.00006 0.00000 0.00047 0.00047 2.06992 A25 2.11855 -0.00003 0.00000 -0.00026 -0.00026 2.11829 D1 3.14157 0.00000 0.00000 0.00003 0.00003 3.14159 D2 -1.06919 0.00002 0.00000 0.00018 0.00018 -1.06901 D3 1.06913 -0.00002 0.00000 -0.00012 -0.00012 1.06901 D4 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D5 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D6 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001012 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-1.329451D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4195 -DE/DX = 0.0 ! ! R2 R(1,14) 1.088 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0944 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3653 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3946 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3981 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3947 -DE/DX = 0.0001 ! ! R9 R(4,13) 1.081 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3874 -DE/DX = -0.0001 ! ! R11 R(5,12) 1.0839 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3948 -DE/DX = 0.0001 ! ! R13 R(6,11) 1.0828 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3852 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0838 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0829 -DE/DX = 0.0 ! ! A1 A(2,1,14) 105.8916 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.4222 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.422 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.3006 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.3008 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.4169 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3793 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.495 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 115.6998 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.8052 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.4523 -DE/DX = 0.0 ! ! A12 A(3,4,13) 121.0827 -DE/DX = 0.0 ! ! A13 A(5,4,13) 119.465 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.9717 -DE/DX = 0.0 ! ! A15 A(4,5,12) 119.0216 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.0068 -DE/DX = 0.0 ! ! A17 A(5,6,7) 119.1583 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.4108 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.4309 -DE/DX = 0.0 ! ! A20 A(6,7,8) 120.5674 -DE/DX = 0.0 ! ! A21 A(6,7,10) 120.0728 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3598 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.0451 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.5707 -DE/DX = 0.0001 ! ! A25 A(7,8,9) 121.3842 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 179.9985 -DE/DX = 0.0 ! ! D2 D(15,1,2,3) -61.2598 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 61.2567 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0022 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -179.9983 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -180.0003 -DE/DX = 0.0 ! ! D7 D(2,3,4,13) -0.0002 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D9 D(8,3,4,13) -179.9998 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0003 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0001 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.0001 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.9997 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,12) -180.0 -DE/DX = 0.0 ! ! D16 D(13,4,5,6) 179.9999 -DE/DX = 0.0 ! ! D17 D(13,4,5,12) -0.0001 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -0.0001 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -180.0001 -DE/DX = 0.0 ! ! D20 D(12,5,6,7) 179.9998 -DE/DX = 0.0 ! ! D21 D(12,5,6,11) -0.0002 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0001 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 180.0002 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D26 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D27 D(6,7,8,9) 180.0001 -DE/DX = 0.0 ! ! D28 D(10,7,8,3) -179.9999 -DE/DX = 0.0 ! ! 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