Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567430/Gau-19903.inp" -scrdir="/scratch/webmo-5066/567430/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 19904. 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 25-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ----------------------------------------------- #N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity ----------------------------------------------- 1/18=20,19=15,38=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=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------------------ 1. 2-methyl-2-butanol (C5H12O) ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 3 B7 2 A6 1 D5 0 H 8 B8 3 A7 2 D6 0 H 8 B9 3 A8 2 D7 0 H 8 B10 3 A9 2 D8 0 O 3 B11 2 A10 1 D9 0 H 12 B12 3 A11 2 D10 0 H 2 B13 1 A12 3 D11 0 H 2 B14 1 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.53453 B2 1.54381 B3 1.53891 B4 1.11311 B5 1.11402 B6 1.11414 B7 1.53891 B8 1.11311 B9 1.11414 B10 1.11402 B11 1.41454 B12 0.94215 B13 1.11612 B14 1.11612 B15 1.11484 B16 1.1134 B17 1.1134 A1 115.4579 A2 112.16059 A3 111.73165 A4 111.29398 A5 110.97933 A6 112.16059 A7 111.73165 A8 110.97933 A9 111.29398 A10 107.09895 A11 107.61592 A12 108.47055 A13 108.47055 A14 110.64987 A15 111.83538 A16 111.83538 D1 62.3498 D2 -67.66481 D3 53.12201 D4 172.88315 D5 -62.3498 D6 67.66481 D7 -172.88315 D8 -53.12201 D9 180. D10 180. D11 122.39906 D12 -122.39906 D13 -180. D14 -60.84729 D15 60.84729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5345 estimate D2E/DX2 ! ! R2 R(1,16) 1.1148 estimate D2E/DX2 ! ! R3 R(1,17) 1.1134 estimate D2E/DX2 ! ! R4 R(1,18) 1.1134 estimate D2E/DX2 ! ! R5 R(2,3) 1.5438 estimate D2E/DX2 ! ! R6 R(2,14) 1.1161 estimate D2E/DX2 ! ! R7 R(2,15) 1.1161 estimate D2E/DX2 ! ! R8 R(3,4) 1.5389 estimate D2E/DX2 ! ! R9 R(3,8) 1.5389 estimate D2E/DX2 ! ! R10 R(3,12) 1.4145 estimate D2E/DX2 ! ! R11 R(4,5) 1.1131 estimate D2E/DX2 ! ! R12 R(4,6) 1.114 estimate D2E/DX2 ! ! R13 R(4,7) 1.1141 estimate D2E/DX2 ! ! R14 R(8,9) 1.1131 estimate D2E/DX2 ! ! R15 R(8,10) 1.1141 estimate D2E/DX2 ! ! R16 R(8,11) 1.114 estimate D2E/DX2 ! ! R17 R(12,13) 0.9422 estimate D2E/DX2 ! ! A1 A(2,1,16) 110.6499 estimate D2E/DX2 ! ! A2 A(2,1,17) 111.8354 estimate D2E/DX2 ! ! A3 A(2,1,18) 111.8354 estimate D2E/DX2 ! ! A4 A(16,1,17) 106.976 estimate D2E/DX2 ! ! A5 A(16,1,18) 106.976 estimate D2E/DX2 ! ! A6 A(17,1,18) 108.3227 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.4579 estimate D2E/DX2 ! ! A8 A(1,2,14) 108.4706 estimate D2E/DX2 ! ! A9 A(1,2,15) 108.4706 estimate D2E/DX2 ! ! A10 A(3,2,14) 108.8252 estimate D2E/DX2 ! ! A11 A(3,2,15) 108.8252 estimate D2E/DX2 ! ! A12 A(14,2,15) 106.4212 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.1606 estimate D2E/DX2 ! ! A14 A(2,3,8) 112.1606 estimate D2E/DX2 ! ! A15 A(2,3,12) 107.099 estimate D2E/DX2 ! ! A16 A(4,3,8) 110.2424 estimate D2E/DX2 ! ! A17 A(4,3,12) 107.4508 estimate D2E/DX2 ! ! A18 A(8,3,12) 107.4508 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.7317 estimate D2E/DX2 ! ! A20 A(3,4,6) 111.294 estimate D2E/DX2 ! ! A21 A(3,4,7) 110.9793 estimate D2E/DX2 ! ! A22 A(5,4,6) 107.9716 estimate D2E/DX2 ! ! A23 A(5,4,7) 107.092 estimate D2E/DX2 ! ! A24 A(6,4,7) 107.5668 estimate D2E/DX2 ! ! A25 A(3,8,9) 111.7317 estimate D2E/DX2 ! ! A26 A(3,8,10) 110.9793 estimate D2E/DX2 ! ! A27 A(3,8,11) 111.294 estimate D2E/DX2 ! ! A28 A(9,8,10) 107.092 estimate D2E/DX2 ! ! A29 A(9,8,11) 107.9716 estimate D2E/DX2 ! ! A30 A(10,8,11) 107.5668 estimate D2E/DX2 ! ! A31 A(3,12,13) 107.6159 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(16,1,2,14) -57.6009 estimate D2E/DX2 ! ! D3 D(16,1,2,15) 57.6009 estimate D2E/DX2 ! ! D4 D(17,1,2,3) -60.8473 estimate D2E/DX2 ! ! D5 D(17,1,2,14) 61.5518 estimate D2E/DX2 ! ! D6 D(17,1,2,15) 176.7537 estimate D2E/DX2 ! ! D7 D(18,1,2,3) 60.8473 estimate D2E/DX2 ! ! D8 D(18,1,2,14) -176.7537 estimate D2E/DX2 ! ! D9 D(18,1,2,15) -61.5518 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 62.3498 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -62.3498 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 180.0 estimate D2E/DX2 ! ! D13 D(14,2,3,4) -59.86 estimate D2E/DX2 ! ! D14 D(14,2,3,8) 175.4404 estimate D2E/DX2 ! ! D15 D(14,2,3,12) 57.7902 estimate D2E/DX2 ! ! D16 D(15,2,3,4) -175.4404 estimate D2E/DX2 ! ! D17 D(15,2,3,8) 59.86 estimate D2E/DX2 ! ! D18 D(15,2,3,12) -57.7902 estimate D2E/DX2 ! ! D19 D(2,3,4,5) -67.6648 estimate D2E/DX2 ! ! D20 D(2,3,4,6) 53.122 estimate D2E/DX2 ! ! D21 D(2,3,4,7) 172.8832 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 58.0886 estimate D2E/DX2 ! ! D23 D(8,3,4,6) 178.8754 estimate D2E/DX2 ! ! D24 D(8,3,4,7) -61.3634 estimate D2E/DX2 ! ! D25 D(12,3,4,5) 174.8948 estimate D2E/DX2 ! ! D26 D(12,3,4,6) -64.3184 estimate D2E/DX2 ! ! D27 D(12,3,4,7) 55.4428 estimate D2E/DX2 ! ! D28 D(2,3,8,9) 67.6648 estimate D2E/DX2 ! ! D29 D(2,3,8,10) -172.8832 estimate D2E/DX2 ! ! D30 D(2,3,8,11) -53.122 estimate D2E/DX2 ! ! D31 D(4,3,8,9) -58.0886 estimate D2E/DX2 ! ! D32 D(4,3,8,10) 61.3634 estimate D2E/DX2 ! ! D33 D(4,3,8,11) -178.8754 estimate D2E/DX2 ! ! D34 D(12,3,8,9) -174.8948 estimate D2E/DX2 ! ! D35 D(12,3,8,10) -55.4428 estimate D2E/DX2 ! ! D36 D(12,3,8,11) 64.3184 estimate D2E/DX2 ! ! D37 D(2,3,12,13) 180.0 estimate D2E/DX2 ! ! D38 D(4,3,12,13) -59.3102 estimate D2E/DX2 ! ! D39 D(8,3,12,13) 59.3102 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.534533 3 6 0 1.393913 0.000000 2.198138 4 6 0 2.202339 1.262470 1.850468 5 1 0 2.483997 1.288017 0.773885 6 1 0 1.624729 2.187792 2.076698 7 1 0 3.148327 1.304614 2.437522 8 6 0 2.202339 -1.262470 1.850468 9 1 0 2.483997 -1.288017 0.773885 10 1 0 3.148327 -1.304614 2.437522 11 1 0 1.624729 -2.187792 2.076698 12 8 0 1.188274 0.000000 3.597655 13 1 0 2.035255 0.000000 4.010295 14 1 0 -0.567225 0.893836 1.888139 15 1 0 -0.567225 -0.893836 1.888139 16 1 0 -1.043217 0.000000 -0.393156 17 1 0 0.503470 0.902602 -0.414121 18 1 0 0.503470 -0.902602 -0.414121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534533 0.000000 3 C 2.602845 1.543815 0.000000 4 C 3.141395 2.558113 1.538915 0.000000 5 H 2.903124 2.899624 2.208115 1.113111 0.000000 6 H 3.426201 2.778510 2.203283 1.114017 1.801460 7 H 4.189927 3.525531 2.199384 1.114137 1.791451 8 C 3.141395 2.558113 1.538915 2.524939 2.782687 9 H 2.903124 2.899624 2.208115 2.782687 2.576034 10 H 4.189927 3.525531 2.199384 2.798114 3.151310 11 H 3.426201 2.778510 2.203283 3.505584 3.810107 12 O 3.788814 2.380854 1.414544 2.382188 3.363267 13 H 4.497191 3.204943 1.922299 2.507309 3.512080 14 H 2.164661 1.116120 2.177408 2.794244 3.272140 15 H 2.164661 1.116120 2.177408 3.510208 3.913056 16 H 1.114842 2.191868 3.557303 4.142621 3.932202 17 H 1.113404 2.205771 2.903700 2.853774 2.341450 18 H 1.113404 2.205771 2.903700 3.563994 3.183184 6 7 8 9 10 6 H 0.000000 7 H 1.797651 0.000000 8 C 3.505584 2.798114 0.000000 9 H 3.810107 3.151310 1.113111 0.000000 10 H 3.827328 2.609227 1.114137 1.791451 0.000000 11 H 4.375583 3.827328 1.114017 1.801460 1.797651 12 O 2.700043 2.624830 2.382188 3.363267 2.624830 13 H 2.948518 2.326921 2.507309 3.512080 2.326921 14 H 2.552359 3.778345 3.510208 3.913056 4.352049 15 H 3.786377 4.352049 2.794244 3.272140 3.778345 16 H 4.243176 5.223389 4.142621 3.932202 5.223389 17 H 3.018793 3.910083 3.563994 3.183184 4.472017 18 H 4.124553 4.472017 2.853774 2.341450 3.910083 11 12 13 14 15 11 H 0.000000 12 O 2.700043 0.000000 13 H 2.948518 0.942151 0.000000 14 H 3.786377 2.608288 3.474966 0.000000 15 H 2.552359 2.608288 3.474966 1.787672 0.000000 16 H 4.243176 4.572321 5.372836 2.495960 2.495960 17 H 4.124553 4.168692 4.768282 2.539068 3.110302 18 H 3.018793 4.168692 4.768282 3.110302 2.539068 16 17 18 16 H 0.000000 17 H 1.790913 0.000000 18 H 1.790913 1.805205 0.000000 Stoichiometry C5H12O Framework group CS[SG(C3H2O),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.941080 -0.966733 0.000000 2 6 0 1.170781 0.360456 0.000000 3 6 0 -0.367902 0.234685 0.000000 4 6 0 -0.892573 -0.471819 1.262470 5 1 0 -0.595755 -1.544322 1.288017 6 1 0 -0.506571 0.013790 2.187792 7 1 0 -2.005427 -0.438950 1.304614 8 6 0 -0.892573 -0.471819 -1.262470 9 1 0 -0.595755 -1.544322 -1.288017 10 1 0 -2.005427 -0.438950 -1.304614 11 1 0 -0.506571 0.013790 -2.187792 12 8 0 -0.892573 1.548327 0.000000 13 1 0 -1.832246 1.480048 0.000000 14 1 0 1.483862 0.951017 0.893836 15 1 0 1.483862 0.951017 -0.893836 16 1 0 3.040694 -0.783096 0.000000 17 1 0 1.713517 -1.577628 0.902602 18 1 0 1.713517 -1.577628 -0.902602 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4653394 2.5359679 2.5023730 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 153 symmetry adapted cartesian basis functions of A' symmetry. There are 93 symmetry adapted cartesian basis functions of A" symmetry. There are 143 symmetry adapted basis functions of A' symmetry. There are 91 symmetry adapted basis functions of A" symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 266.2941813633 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 3.70D-05 NBF= 143 91 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 143 91 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -271.266693824 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0020 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 234 NBasis= 234 NAE= 25 NBE= 25 NFC= 6 NFV= 0 NROrb= 228 NOA= 19 NOB= 19 NVA= 209 NVB= 209 **** Warning!!: The largest alpha MO coefficient is 0.57724576D+02 Disk-based method using ON**2 memory for 19 occupieds at a time. Estimated scratch disk usage= 338338920 words. Actual scratch disk usage= 316113512 words. JobTyp=1 Pass 1: I= 7 to 25 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3967167360D-01 E2= -0.1217328300D+00 alpha-beta T2 = 0.2411182973D+00 E2= -0.7805989584D+00 beta-beta T2 = 0.3967167360D-01 E2= -0.1217328300D+00 ANorm= 0.1149113417D+01 E2 = -0.1024064618D+01 EUMP2 = -0.27229075844203D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.98D-03 Max=3.61D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.31D-04 Max=9.04D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.22D-04 Max=2.81D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.80D-05 Max=6.36D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.06D-05 Max=2.38D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.78D-06 Max=6.82D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.46D-06 Max=1.75D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.11D-07 Max=3.24D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-07 Max=9.03D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.35D-08 Max=2.27D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.79D-09 Max=5.40D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.80D-09 Max=2.00D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.54D-10 Max=2.51D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.88D-11 Max=1.37D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=2.53D-11 Max=2.14D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.54699 -11.28750 -11.22475 -11.22313 -11.22232 Alpha occ. eigenvalues -- -11.22230 -1.36953 -1.07122 -0.98590 -0.93323 Alpha occ. eigenvalues -- -0.86827 -0.75450 -0.66924 -0.63594 -0.62707 Alpha occ. eigenvalues -- -0.58497 -0.57080 -0.53691 -0.52889 -0.50805 Alpha occ. eigenvalues -- -0.50357 -0.50064 -0.47955 -0.44863 -0.42713 Alpha virt. eigenvalues -- 0.06736 0.07784 0.08599 0.09143 0.11289 Alpha virt. eigenvalues -- 0.11778 0.11943 0.12153 0.12194 0.14932 Alpha virt. eigenvalues -- 0.15458 0.15746 0.16012 0.16784 0.17981 Alpha virt. eigenvalues -- 0.19924 0.21111 0.21393 0.22419 0.27775 Alpha virt. eigenvalues -- 0.30066 0.30304 0.30862 0.31914 0.32067 Alpha virt. eigenvalues -- 0.33454 0.33503 0.35768 0.36619 0.36621 Alpha virt. eigenvalues -- 0.37162 0.38890 0.38956 0.41173 0.41342 Alpha virt. eigenvalues -- 0.41430 0.44057 0.45090 0.46579 0.47588 Alpha virt. eigenvalues -- 0.53163 0.53373 0.55026 0.55748 0.59450 Alpha virt. eigenvalues -- 0.61427 0.62784 0.64935 0.65243 0.68095 Alpha virt. eigenvalues -- 0.71427 0.74099 0.75377 0.76666 0.77871 Alpha virt. eigenvalues -- 0.78277 0.79888 0.80533 0.81862 0.82652 Alpha virt. eigenvalues -- 0.84358 0.84759 0.86900 0.87831 0.90961 Alpha virt. eigenvalues -- 0.91443 0.92753 0.94256 0.96443 0.96811 Alpha virt. eigenvalues -- 1.02188 1.04614 1.05299 1.06538 1.11405 Alpha virt. eigenvalues -- 1.14981 1.17429 1.18637 1.22820 1.25262 Alpha virt. eigenvalues -- 1.27537 1.28510 1.30033 1.36355 1.36449 Alpha virt. eigenvalues -- 1.38855 1.38856 1.40825 1.44449 1.44597 Alpha virt. eigenvalues -- 1.47274 1.50031 1.50296 1.52036 1.56185 Alpha virt. eigenvalues -- 1.58207 1.63183 1.66075 1.70151 1.72980 Alpha virt. eigenvalues -- 1.73013 1.75268 1.75668 1.78154 1.81633 Alpha virt. eigenvalues -- 1.89729 1.97721 1.97860 2.01711 2.05207 Alpha virt. eigenvalues -- 2.08122 2.11284 2.12990 2.14198 2.15428 Alpha virt. eigenvalues -- 2.17657 2.18241 2.29136 2.33496 2.35048 Alpha virt. eigenvalues -- 2.40413 2.41448 2.45786 2.48884 2.51009 Alpha virt. eigenvalues -- 2.52198 2.56115 2.57520 2.60053 2.62759 Alpha virt. eigenvalues -- 2.64058 2.65166 2.65895 2.67149 2.69266 Alpha virt. eigenvalues -- 2.69651 2.70848 2.72838 2.73885 2.75460 Alpha virt. eigenvalues -- 2.79906 2.81541 2.98027 2.98407 3.01381 Alpha virt. eigenvalues -- 3.04159 3.05992 3.06830 3.10909 3.16107 Alpha virt. eigenvalues -- 3.17316 3.22794 3.23461 3.24995 3.34537 Alpha virt. eigenvalues -- 3.40076 3.49460 3.60695 3.61652 3.63879 Alpha virt. eigenvalues -- 3.64183 3.67284 3.68894 3.70923 3.73880 Alpha virt. eigenvalues -- 3.77998 3.79201 3.79733 3.86762 3.93078 Alpha virt. eigenvalues -- 3.95025 3.95868 3.97362 3.98407 4.02506 Alpha virt. eigenvalues -- 4.04188 4.07998 4.09548 4.11694 4.18634 Alpha virt. eigenvalues -- 4.21784 4.22892 4.29065 4.32507 4.53740 Alpha virt. eigenvalues -- 4.54347 4.56109 4.59034 4.61658 4.63649 Alpha virt. eigenvalues -- 4.64368 4.66168 4.83439 4.90757 4.97857 Alpha virt. eigenvalues -- 5.73529 6.05649 6.47030 7.48167 7.60294 Alpha virt. eigenvalues -- 7.65485 7.75056 7.90627 24.96172 25.07697 Alpha virt. eigenvalues -- 25.14256 25.15842 25.15995 51.75243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.241667 0.081725 -0.099355 0.010296 0.009667 -0.001403 2 C 0.081725 5.545325 0.064519 -0.081130 -0.013121 -0.010258 3 C -0.099355 0.064519 5.072447 0.101018 -0.053369 -0.015025 4 C 0.010296 -0.081130 0.101018 5.330519 0.450173 0.411509 5 H 0.009667 -0.013121 -0.053369 0.450173 0.548043 -0.028867 6 H -0.001403 -0.010258 -0.015025 0.411509 -0.028867 0.523273 7 H -0.000936 0.020998 0.003310 0.400411 -0.030222 -0.025778 8 C 0.010296 -0.081130 0.101018 0.019255 -0.013659 0.012616 9 H 0.009667 -0.013121 -0.053369 -0.013659 0.000912 -0.000051 10 H -0.000936 0.020998 0.003310 -0.030059 0.000639 -0.000159 11 H -0.001403 -0.010258 -0.015025 0.012616 -0.000051 -0.000252 12 O 0.019973 -0.157125 0.196387 -0.023056 0.011043 -0.006576 13 H -0.003345 0.030349 0.028160 -0.018483 -0.000379 0.000204 14 H -0.053067 0.444297 -0.000815 -0.012703 0.000499 0.000313 15 H -0.053067 0.444297 -0.000815 0.004963 -0.000288 -0.000053 16 H 0.442732 -0.069475 0.018838 -0.000014 0.000160 -0.000080 17 H 0.430367 -0.037525 0.008575 -0.011202 -0.003996 -0.000020 18 H 0.430367 -0.037525 0.008575 -0.000459 0.000025 0.000028 7 8 9 10 11 12 1 C -0.000936 0.010296 0.009667 -0.000936 -0.001403 0.019973 2 C 0.020998 -0.081130 -0.013121 0.020998 -0.010258 -0.157125 3 C 0.003310 0.101018 -0.053369 0.003310 -0.015025 0.196387 4 C 0.400411 0.019255 -0.013659 -0.030059 0.012616 -0.023056 5 H -0.030222 -0.013659 0.000912 0.000639 -0.000051 0.011043 6 H -0.025778 0.012616 -0.000051 -0.000159 -0.000252 -0.006576 7 H 0.557472 -0.030059 0.000639 0.001211 -0.000159 -0.012695 8 C -0.030059 5.330519 0.450173 0.400411 0.411509 -0.023056 9 H 0.000639 0.450173 0.548043 -0.030222 -0.028867 0.011043 10 H 0.001211 0.400411 -0.030222 0.557472 -0.025778 -0.012695 11 H -0.000159 0.411509 -0.028867 -0.025778 0.523273 -0.006576 12 O -0.012695 -0.023056 0.011043 -0.012695 -0.006576 8.240767 13 H 0.002676 -0.018483 -0.000379 0.002676 0.000204 0.291206 14 H -0.000330 0.004963 -0.000288 -0.000197 -0.000053 -0.002708 15 H -0.000197 -0.012703 0.000499 -0.000330 0.000313 -0.002708 16 H 0.000014 -0.000014 0.000160 0.000014 -0.000080 -0.000261 17 H 0.000195 -0.000459 0.000025 -0.000087 0.000028 -0.000605 18 H -0.000087 -0.011202 -0.003996 0.000195 -0.000020 -0.000605 13 14 15 16 17 18 1 C -0.003345 -0.053067 -0.053067 0.442732 0.430367 0.430367 2 C 0.030349 0.444297 0.444297 -0.069475 -0.037525 -0.037525 3 C 0.028160 -0.000815 -0.000815 0.018838 0.008575 0.008575 4 C -0.018483 -0.012703 0.004963 -0.000014 -0.011202 -0.000459 5 H -0.000379 0.000499 -0.000288 0.000160 -0.003996 0.000025 6 H 0.000204 0.000313 -0.000053 -0.000080 -0.000020 0.000028 7 H 0.002676 -0.000330 -0.000197 0.000014 0.000195 -0.000087 8 C -0.018483 0.004963 -0.012703 -0.000014 -0.000459 -0.011202 9 H -0.000379 -0.000288 0.000499 0.000160 0.000025 -0.003996 10 H 0.002676 -0.000197 -0.000330 0.000014 -0.000087 0.000195 11 H 0.000204 -0.000053 0.000313 -0.000080 0.000028 -0.000020 12 O 0.291206 -0.002708 -0.002708 -0.000261 -0.000605 -0.000605 13 H 0.434541 -0.000455 -0.000455 0.000018 -0.000013 -0.000013 14 H -0.000455 0.538187 -0.032620 -0.004821 -0.005277 0.004937 15 H -0.000455 -0.032620 0.538187 -0.004821 0.004937 -0.005277 16 H 0.000018 -0.004821 -0.004821 0.547517 -0.027557 -0.027557 17 H -0.000013 -0.005277 0.004937 -0.027557 0.560057 -0.034406 18 H -0.000013 0.004937 -0.005277 -0.027557 -0.034406 0.560057 Mulliken charges: 1 1 C -0.473246 2 C -0.141839 3 C 0.631617 4 C -0.549996 5 H 0.122792 6 H 0.140579 7 H 0.113537 8 C -0.549996 9 H 0.122792 10 H 0.113537 11 H 0.140579 12 O -0.521753 13 H 0.251972 14 H 0.120138 15 H 0.120138 16 H 0.125227 17 H 0.116962 18 H 0.116962 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.114096 2 C 0.098438 3 C 0.631617 4 C -0.173088 8 C -0.173088 12 O -0.269782 Electronic spatial extent (au): = 667.9784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6607 Y= -1.4967 Z= 0.0000 Tot= 1.6361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4561 YY= -44.8169 ZZ= -40.5797 XY= -0.4298 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1614 YY= -4.1993 ZZ= 0.0379 XY= -0.4298 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.5505 YYY= -1.9128 ZZZ= 0.0000 XYY= -1.6967 XXY= 9.4865 XXZ= 0.0000 XZZ= 0.3385 YZZ= 2.7736 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -399.3644 YYYY= -256.2706 ZZZZ= -234.4263 XXXY= 29.6833 XXXZ= 0.0000 YYYX= 43.6192 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -108.6270 XXZZ= -114.2112 YYZZ= -80.3293 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.6206 N-N= 2.662941813633D+02 E-N=-1.166381484877D+03 KE= 2.707217885901D+02 Symmetry A' KE= 2.211284788297D+02 Symmetry A" KE= 4.959330976043D+01 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 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 0.001350951 0.000000000 -0.010871844 2 6 -0.008854448 0.000000000 0.006617122 3 6 0.011309768 0.000000000 -0.012340461 4 6 0.003414031 0.008440909 -0.009991888 5 1 -0.003047565 -0.000250981 0.012026398 6 1 0.005294001 -0.012318254 -0.001579355 7 1 -0.010743972 -0.002476005 -0.005838926 8 6 0.003414031 -0.008440909 -0.009991888 9 1 -0.003047565 0.000250981 0.012026398 10 1 -0.010743972 0.002476005 -0.005838926 11 1 0.005294001 0.012318254 -0.001579355 12 8 -0.035580115 0.000000000 0.002170774 13 1 0.022459253 0.000000000 0.011747729 14 1 0.008653888 -0.010414997 -0.001241062 15 1 0.008653888 0.010414997 -0.001241062 16 1 0.012942187 0.000000000 0.006230381 17 1 -0.005384179 -0.011185777 0.004847982 18 1 -0.005384179 0.011185777 0.004847982 ------------------------------------------------------------------- Cartesian Forces: Max 0.035580115 RMS 0.009345359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025335793 RMS 0.006251802 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00251 0.00251 0.00309 0.01499 Eigenvalues --- 0.03207 0.04016 0.04710 0.05298 0.05335 Eigenvalues --- 0.05335 0.05433 0.05433 0.05507 0.06231 Eigenvalues --- 0.06472 0.08752 0.12512 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16300 0.16597 Eigenvalues --- 0.21967 0.28184 0.28615 0.28615 0.29009 Eigenvalues --- 0.31961 0.31961 0.32093 0.32166 0.32166 Eigenvalues --- 0.32178 0.32178 0.32242 0.32242 0.32273 Eigenvalues --- 0.32273 0.43293 0.59497 RFO step: Lambda=-1.14412571D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04512460 RMS(Int)= 0.00060185 Iteration 2 RMS(Cart)= 0.00074542 RMS(Int)= 0.00032056 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00032056 ClnCor: largest displacement from symmetrization is 9.60D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89985 -0.00505 0.00000 -0.01676 -0.01676 2.88308 R2 2.10675 -0.01431 0.00000 -0.04305 -0.04305 2.06370 R3 2.10403 -0.01331 0.00000 -0.03985 -0.03985 2.06418 R4 2.10403 -0.01331 0.00000 -0.03985 -0.03985 2.06418 R5 2.91739 -0.01477 0.00000 -0.05035 -0.05035 2.86704 R6 2.10916 -0.01313 0.00000 -0.03967 -0.03967 2.06949 R7 2.10916 -0.01313 0.00000 -0.03967 -0.03967 2.06949 R8 2.90813 -0.00687 0.00000 -0.02309 -0.02309 2.88503 R9 2.90813 -0.00687 0.00000 -0.02309 -0.02309 2.88503 R10 2.67310 0.01568 0.00000 0.03528 0.03528 2.70838 R11 2.10347 -0.01241 0.00000 -0.03713 -0.03713 2.06634 R12 2.10519 -0.01330 0.00000 -0.03991 -0.03991 2.06528 R13 2.10541 -0.01229 0.00000 -0.03690 -0.03690 2.06851 R14 2.10347 -0.01241 0.00000 -0.03713 -0.03713 2.06634 R15 2.10541 -0.01229 0.00000 -0.03690 -0.03690 2.06851 R16 2.10519 -0.01330 0.00000 -0.03991 -0.03991 2.06528 R17 1.78041 0.02534 0.00000 0.04178 0.04178 1.82219 A1 1.93120 -0.00177 0.00000 -0.00958 -0.00958 1.92163 A2 1.95190 0.00035 0.00000 0.00169 0.00169 1.95358 A3 1.95190 0.00035 0.00000 0.00169 0.00169 1.95358 A4 1.86708 0.00085 0.00000 0.00563 0.00564 1.87272 A5 1.86708 0.00085 0.00000 0.00563 0.00564 1.87272 A6 1.89059 -0.00057 0.00000 -0.00464 -0.00464 1.88594 A7 2.01512 -0.00268 0.00000 -0.01262 -0.01249 2.00263 A8 1.89317 0.00304 0.00000 0.02548 0.02522 1.91839 A9 1.89317 0.00304 0.00000 0.02548 0.02522 1.91839 A10 1.89936 -0.00147 0.00000 -0.01990 -0.01981 1.87955 A11 1.89936 -0.00147 0.00000 -0.01990 -0.01981 1.87955 A12 1.85740 -0.00029 0.00000 0.00283 0.00206 1.85946 A13 1.95757 0.00028 0.00000 -0.01506 -0.01482 1.94275 A14 1.95757 0.00028 0.00000 -0.01506 -0.01482 1.94275 A15 1.86923 -0.00606 0.00000 -0.05457 -0.05389 1.81534 A16 1.92409 -0.00217 0.00000 -0.00051 -0.00174 1.92235 A17 1.87537 0.00398 0.00000 0.04470 0.04368 1.91905 A18 1.87537 0.00398 0.00000 0.04470 0.04368 1.91905 A19 1.95009 0.00131 0.00000 0.00980 0.00986 1.95994 A20 1.94245 -0.00289 0.00000 -0.01739 -0.01748 1.92497 A21 1.93695 -0.00268 0.00000 -0.01722 -0.01732 1.91963 A22 1.88446 0.00127 0.00000 0.01038 0.01043 1.89489 A23 1.86911 0.00088 0.00000 0.00621 0.00626 1.87537 A24 1.87739 0.00238 0.00000 0.00979 0.00954 1.88693 A25 1.95009 0.00131 0.00000 0.00980 0.00986 1.95994 A26 1.93695 -0.00268 0.00000 -0.01722 -0.01732 1.91963 A27 1.94245 -0.00289 0.00000 -0.01739 -0.01748 1.92497 A28 1.86911 0.00088 0.00000 0.00621 0.00626 1.87537 A29 1.88446 0.00127 0.00000 0.01038 0.01043 1.89489 A30 1.87739 0.00238 0.00000 0.00979 0.00954 1.88693 A31 1.87825 0.00129 0.00000 0.00752 0.00752 1.88578 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.00533 -0.00143 0.00000 -0.01508 -0.01530 -1.02063 D3 1.00533 0.00143 0.00000 0.01508 0.01530 1.02063 D4 -1.06199 0.00012 0.00000 0.00180 0.00179 -1.06019 D5 1.07428 -0.00131 0.00000 -0.01329 -0.01351 1.06077 D6 3.08493 0.00155 0.00000 0.01688 0.01710 3.10203 D7 1.06199 -0.00012 0.00000 -0.00180 -0.00179 1.06019 D8 -3.08493 -0.00155 0.00000 -0.01688 -0.01710 -3.10203 D9 -1.07428 0.00131 0.00000 0.01329 0.01351 -1.06077 D10 1.08821 -0.00123 0.00000 -0.01205 -0.01225 1.07596 D11 -1.08821 0.00123 0.00000 0.01205 0.01225 -1.07596 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.04475 -0.00219 0.00000 -0.02113 -0.02131 -1.06607 D14 3.06201 0.00027 0.00000 0.00296 0.00319 3.06521 D15 1.00863 -0.00096 0.00000 -0.00908 -0.00906 0.99957 D16 -3.06201 -0.00027 0.00000 -0.00296 -0.00319 -3.06521 D17 1.04475 0.00219 0.00000 0.02113 0.02131 1.06607 D18 -1.00863 0.00096 0.00000 0.00908 0.00906 -0.99957 D19 -1.18097 -0.00117 0.00000 0.00472 0.00457 -1.17641 D20 0.92715 -0.00065 0.00000 0.01267 0.01243 0.93958 D21 3.01738 -0.00135 0.00000 0.00195 0.00188 3.01926 D22 1.01384 -0.00226 0.00000 -0.02671 -0.02672 0.98711 D23 3.12197 -0.00175 0.00000 -0.01877 -0.01886 3.10310 D24 -1.07099 -0.00245 0.00000 -0.02948 -0.02941 -1.10040 D25 3.05249 0.00359 0.00000 0.05196 0.05212 3.10461 D26 -1.12257 0.00411 0.00000 0.05990 0.05998 -1.06258 D27 0.96766 0.00340 0.00000 0.04919 0.04944 1.01709 D28 1.18097 0.00117 0.00000 -0.00472 -0.00457 1.17641 D29 -3.01738 0.00135 0.00000 -0.00195 -0.00188 -3.01926 D30 -0.92715 0.00065 0.00000 -0.01267 -0.01243 -0.93958 D31 -1.01384 0.00226 0.00000 0.02671 0.02672 -0.98711 D32 1.07099 0.00245 0.00000 0.02948 0.02941 1.10040 D33 -3.12197 0.00175 0.00000 0.01877 0.01886 -3.10310 D34 -3.05249 -0.00359 0.00000 -0.05196 -0.05212 -3.10461 D35 -0.96766 -0.00340 0.00000 -0.04919 -0.04944 -1.01709 D36 1.12257 -0.00411 0.00000 -0.05990 -0.05998 1.06258 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.03516 -0.00083 0.00000 -0.02338 -0.02458 -1.05974 D39 1.03516 0.00083 0.00000 0.02338 0.02458 1.05974 Item Value Threshold Converged? Maximum Force 0.025336 0.000450 NO RMS Force 0.006252 0.000300 NO Maximum Displacement 0.128247 0.001800 NO RMS Displacement 0.045152 0.001200 NO Predicted change in Energy=-6.103003D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036551 0.000000 0.023826 2 6 0 0.026972 0.000000 1.549458 3 6 0 1.400853 0.000000 2.193092 4 6 0 2.189851 1.251684 1.816839 5 1 0 2.453476 1.272582 0.755838 6 1 0 1.610739 2.148913 2.049303 7 1 0 3.122927 1.291483 2.387760 8 6 0 2.189851 -1.251684 1.816839 9 1 0 2.453476 -1.272582 0.755838 10 1 0 3.122927 -1.291483 2.387760 11 1 0 1.610739 -2.148913 2.049303 12 8 0 1.125155 0.000000 3.599539 13 1 0 1.967389 0.000000 4.069047 14 1 0 -0.513685 0.877701 1.919107 15 1 0 -0.513685 -0.877701 1.919107 16 1 0 -0.986614 0.000000 -0.357924 17 1 0 0.534288 0.884019 -0.381043 18 1 0 0.534288 -0.884019 -0.381043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525662 0.000000 3 C 2.562623 1.517173 0.000000 4 C 3.068926 2.513215 1.526695 0.000000 5 H 2.827867 2.852581 2.189333 1.093461 0.000000 6 H 3.346409 2.715878 2.163921 1.092901 1.775166 7 H 4.096564 3.457690 2.161334 1.094608 1.764000 8 C 3.068926 2.513215 1.526695 2.503367 2.750843 9 H 2.827867 2.852581 2.189333 2.750843 2.545164 10 H 4.096564 3.457690 2.161334 2.768444 3.112197 11 H 3.346409 2.715878 2.163921 3.457379 3.753650 12 O 3.737750 2.325690 1.433214 2.424523 3.386818 13 H 4.482404 3.180180 1.959635 2.586241 3.582332 14 H 2.159909 1.095129 2.123883 2.731195 3.211412 15 H 2.159909 1.095129 2.123883 3.442941 3.844600 16 H 1.092062 2.159968 3.493949 4.047991 3.833294 17 H 1.092315 2.183048 2.856326 2.776104 2.264235 18 H 1.092315 2.183048 2.856326 3.483216 3.102693 6 7 8 9 10 6 H 0.000000 7 H 1.771003 0.000000 8 C 3.457379 2.768444 0.000000 9 H 3.753650 3.112197 1.093461 0.000000 10 H 3.773274 2.582966 1.094608 1.764000 0.000000 11 H 4.297826 3.773274 1.092901 1.775166 1.771003 12 O 2.693854 2.669725 2.424523 3.386818 2.669725 13 H 2.970588 2.414523 2.586241 3.582332 2.414523 14 H 2.479135 3.689959 3.442941 3.844600 4.260275 15 H 3.700070 4.260275 2.731195 3.211412 3.689959 16 H 4.142320 5.108331 4.047991 3.833294 5.108331 17 H 2.943686 3.812264 3.483216 3.102693 4.370370 18 H 4.032866 4.370370 2.776104 2.264235 3.812264 11 12 13 14 15 11 H 0.000000 12 O 2.693854 0.000000 13 H 2.970588 0.964260 0.000000 14 H 3.700070 2.505994 3.398283 0.000000 15 H 2.479135 2.505994 3.398283 1.755401 0.000000 16 H 4.142320 4.485653 5.322049 2.485738 2.485738 17 H 4.032866 4.120151 4.758001 2.527643 3.081005 18 H 2.943686 4.120151 4.758001 3.081005 2.527643 16 17 18 16 H 0.000000 17 H 1.759308 0.000000 18 H 1.759308 1.768037 0.000000 Stoichiometry C5H12O Framework group CS[SG(C3H2O),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633022 -2.027088 0.000000 2 6 0 0.545507 -1.058215 0.000000 3 6 0 0.160988 0.409422 0.000000 4 6 0 -0.633022 0.774982 1.251684 5 1 0 -1.617057 0.298646 1.272582 6 1 0 -0.083813 0.478704 2.148913 7 1 0 -0.791351 1.857347 1.291483 8 6 0 -0.633022 0.774982 -1.251684 9 1 0 -1.617057 0.298646 -1.272582 10 1 0 -0.791351 1.857347 -1.291483 11 1 0 -0.083813 0.478704 -2.148913 12 8 0 1.418213 1.097526 0.000000 13 1 0 1.240079 2.045189 0.000000 14 1 0 1.175529 -1.237158 0.877701 15 1 0 1.175529 -1.237158 -0.877701 16 1 0 -0.271674 -3.057635 0.000000 17 1 0 -1.262648 -1.903664 0.884019 18 1 0 -1.262648 -1.903664 -0.884019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4520167 2.6012968 2.5987496 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 153 symmetry adapted cartesian basis functions of A' symmetry. There are 93 symmetry adapted cartesian basis functions of A" symmetry. There are 143 symmetry adapted basis functions of A' symmetry. There are 91 symmetry adapted basis functions of A" symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.7975610444 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 3.21D-05 NBF= 143 91 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 143 91 Initial guess from the checkpoint file: "/scratch/webmo-5066/567430/Gau-19904.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.762568 0.000000 0.000000 0.646908 Ang= 80.62 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (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") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -271.272208659 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0008 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 234 NBasis= 234 NAE= 25 NBE= 25 NFC= 6 NFV= 0 NROrb= 228 NOA= 19 NOB= 19 NVA= 209 NVB= 209 **** Warning!!: The largest alpha MO coefficient is 0.58292918D+02 Disk-based method using ON**2 memory for 19 occupieds at a time. Estimated scratch disk usage= 338557446 words. Actual scratch disk usage= 316294662 words. JobTyp=1 Pass 1: I= 7 to 25 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3950861833D-01 E2= -0.1222084024D+00 alpha-beta T2 = 0.2381062202D+00 E2= -0.7797024508D+00 beta-beta T2 = 0.3950861833D-01 E2= -0.1222084024D+00 ANorm= 0.1147659992D+01 E2 = -0.1024119256D+01 EUMP2 = -0.27229632791478D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.98D-03 Max=3.64D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.03D-04 Max=8.44D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.20D-04 Max=2.75D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.94D-05 Max=6.54D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.13D-05 Max=2.42D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.13D-06 Max=6.95D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.57D-06 Max=1.70D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.19D-07 Max=3.17D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.03D-07 Max=1.00D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.34D-08 Max=2.50D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.76D-09 Max=6.78D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.83D-09 Max=2.06D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.54D-10 Max=2.89D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.51D-11 Max=1.42D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=2.43D-11 Max=2.23D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 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 -0.001448575 0.000000000 -0.001267942 2 6 -0.004440670 0.000000000 -0.001595342 3 6 0.004468618 0.000000000 -0.006728277 4 6 0.000965769 0.001578152 0.001768898 5 1 -0.000716239 -0.001149263 0.001192092 6 1 -0.000007879 -0.000248349 0.000416513 7 1 0.000200249 0.000102046 -0.000044535 8 6 0.000965769 -0.001578152 0.001768898 9 1 -0.000716239 0.001149263 0.001192092 10 1 0.000200249 -0.000102046 -0.000044535 11 1 -0.000007879 0.000248349 0.000416513 12 8 -0.002223156 0.000000000 0.001087846 13 1 0.002381702 0.000000000 0.001209788 14 1 0.000324122 -0.000233461 0.000009382 15 1 0.000324122 0.000233461 0.000009382 16 1 0.000092618 0.000000000 -0.000136632 17 1 -0.000181289 -0.000271950 0.000372928 18 1 -0.000181289 0.000271950 0.000372928 ------------------------------------------------------------------- Cartesian Forces: Max 0.006728277 RMS 0.001524485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005938754 RMS 0.001007952 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.57D-03 DEPred=-6.10D-03 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 5.0454D-01 7.4088D-01 Trust test= 9.13D-01 RLast= 2.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00251 0.00252 0.00309 0.01499 Eigenvalues --- 0.03274 0.04369 0.04724 0.05297 0.05342 Eigenvalues --- 0.05342 0.05550 0.05597 0.05602 0.06371 Eigenvalues --- 0.06592 0.08666 0.12424 0.15802 0.15960 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16179 0.16691 Eigenvalues --- 0.22004 0.27876 0.28615 0.28876 0.29172 Eigenvalues --- 0.31771 0.31961 0.32010 0.32110 0.32166 Eigenvalues --- 0.32175 0.32178 0.32233 0.32242 0.32273 Eigenvalues --- 0.33164 0.42736 0.58252 RFO step: Lambda=-5.52849189D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.03157. Iteration 1 RMS(Cart)= 0.02147068 RMS(Int)= 0.00014400 Iteration 2 RMS(Cart)= 0.00025316 RMS(Int)= 0.00005618 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005618 ClnCor: largest displacement from symmetrization is 2.24D-09 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88308 0.00065 0.00053 0.00074 0.00127 2.88435 R2 2.06370 -0.00004 0.00136 -0.00375 -0.00239 2.06131 R3 2.06418 -0.00044 0.00126 -0.00468 -0.00343 2.06075 R4 2.06418 -0.00044 0.00126 -0.00468 -0.00343 2.06075 R5 2.86704 0.00594 0.00159 0.01610 0.01769 2.88473 R6 2.06949 -0.00034 0.00125 -0.00439 -0.00314 2.06636 R7 2.06949 -0.00034 0.00125 -0.00439 -0.00314 2.06636 R8 2.88503 -0.00036 0.00073 -0.00317 -0.00244 2.88259 R9 2.88503 -0.00036 0.00073 -0.00317 -0.00244 2.88259 R10 2.70838 0.00222 -0.00111 0.00793 0.00682 2.71520 R11 2.06634 -0.00135 0.00117 -0.00718 -0.00601 2.06033 R12 2.06528 -0.00011 0.00126 -0.00370 -0.00244 2.06284 R13 2.06851 0.00015 0.00117 -0.00266 -0.00150 2.06701 R14 2.06634 -0.00135 0.00117 -0.00718 -0.00601 2.06033 R15 2.06851 0.00015 0.00117 -0.00266 -0.00150 2.06701 R16 2.06528 -0.00011 0.00126 -0.00370 -0.00244 2.06284 R17 1.82219 0.00267 -0.00132 0.00784 0.00652 1.82871 A1 1.92163 0.00035 0.00030 0.00167 0.00197 1.92360 A2 1.95358 -0.00031 -0.00005 -0.00193 -0.00198 1.95160 A3 1.95358 -0.00031 -0.00005 -0.00193 -0.00198 1.95160 A4 1.87272 0.00001 -0.00018 0.00095 0.00078 1.87349 A5 1.87272 0.00001 -0.00018 0.00095 0.00078 1.87349 A6 1.88594 0.00027 0.00015 0.00049 0.00064 1.88658 A7 2.00263 0.00309 0.00039 0.01361 0.01399 2.01663 A8 1.91839 -0.00078 -0.00080 -0.00001 -0.00078 1.91760 A9 1.91839 -0.00078 -0.00080 -0.00001 -0.00078 1.91760 A10 1.87955 -0.00109 0.00063 -0.00657 -0.00597 1.87358 A11 1.87955 -0.00109 0.00063 -0.00657 -0.00597 1.87358 A12 1.85946 0.00049 -0.00007 -0.00168 -0.00175 1.85771 A13 1.94275 0.00068 0.00047 0.01302 0.01325 1.95600 A14 1.94275 0.00068 0.00047 0.01302 0.01325 1.95600 A15 1.81534 -0.00027 0.00170 -0.01248 -0.01067 1.80467 A16 1.92235 0.00028 0.00006 0.00803 0.00780 1.93015 A17 1.91905 -0.00072 -0.00138 -0.01170 -0.01298 1.90608 A18 1.91905 -0.00072 -0.00138 -0.01170 -0.01298 1.90608 A19 1.95994 -0.00170 -0.00031 -0.01015 -0.01047 1.94947 A20 1.92497 -0.00011 0.00055 -0.00153 -0.00098 1.92399 A21 1.91963 0.00054 0.00055 0.00184 0.00239 1.92203 A22 1.89489 0.00094 -0.00033 0.00639 0.00605 1.90094 A23 1.87537 0.00045 -0.00020 0.00208 0.00188 1.87725 A24 1.88693 -0.00006 -0.00030 0.00191 0.00162 1.88855 A25 1.95994 -0.00170 -0.00031 -0.01015 -0.01047 1.94947 A26 1.91963 0.00054 0.00055 0.00184 0.00239 1.92203 A27 1.92497 -0.00011 0.00055 -0.00153 -0.00098 1.92399 A28 1.87537 0.00045 -0.00020 0.00208 0.00188 1.87725 A29 1.89489 0.00094 -0.00033 0.00639 0.00605 1.90094 A30 1.88693 -0.00006 -0.00030 0.00191 0.00162 1.88855 A31 1.88578 -0.00019 -0.00024 -0.00049 -0.00072 1.88505 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02063 0.00016 0.00048 0.00103 0.00153 -1.01910 D3 1.02063 -0.00016 -0.00048 -0.00103 -0.00153 1.01910 D4 -1.06019 0.00005 -0.00006 0.00107 0.00101 -1.05918 D5 1.06077 0.00021 0.00043 0.00209 0.00253 1.06331 D6 3.10203 -0.00011 -0.00054 0.00004 -0.00052 3.10151 D7 1.06019 -0.00005 0.00006 -0.00107 -0.00101 1.05918 D8 -3.10203 0.00011 0.00054 -0.00004 0.00052 -3.10151 D9 -1.06077 -0.00021 -0.00043 -0.00209 -0.00253 -1.06331 D10 1.07596 0.00067 0.00039 0.01461 0.01506 1.09102 D11 -1.07596 -0.00067 -0.00039 -0.01461 -0.01506 -1.09102 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.06607 0.00041 0.00067 0.01037 0.01113 -1.05494 D14 3.06521 -0.00093 -0.00010 -0.01884 -0.01900 3.04621 D15 0.99957 -0.00026 0.00029 -0.00423 -0.00393 0.99564 D16 -3.06521 0.00093 0.00010 0.01884 0.01900 -3.04621 D17 1.06607 -0.00041 -0.00067 -0.01037 -0.01113 1.05494 D18 -0.99957 0.00026 -0.00029 0.00423 0.00393 -0.99564 D19 -1.17641 -0.00063 -0.00014 0.00458 0.00440 -1.17201 D20 0.93958 -0.00066 -0.00039 0.00475 0.00433 0.94391 D21 3.01926 -0.00046 -0.00006 0.00731 0.00722 3.02648 D22 0.98711 0.00092 0.00084 0.03624 0.03710 1.02422 D23 3.10310 0.00089 0.00060 0.03641 0.03704 3.14014 D24 -1.10040 0.00109 0.00093 0.03897 0.03992 -1.06048 D25 3.10461 -0.00026 -0.00165 0.01924 0.01760 3.12221 D26 -1.06258 -0.00029 -0.00189 0.01941 0.01753 -1.04506 D27 1.01709 -0.00009 -0.00156 0.02197 0.02041 1.03751 D28 1.17641 0.00063 0.00014 -0.00458 -0.00440 1.17201 D29 -3.01926 0.00046 0.00006 -0.00731 -0.00722 -3.02648 D30 -0.93958 0.00066 0.00039 -0.00475 -0.00433 -0.94391 D31 -0.98711 -0.00092 -0.00084 -0.03624 -0.03710 -1.02422 D32 1.10040 -0.00109 -0.00093 -0.03897 -0.03992 1.06048 D33 -3.10310 -0.00089 -0.00060 -0.03641 -0.03704 -3.14014 D34 -3.10461 0.00026 0.00165 -0.01924 -0.01760 -3.12221 D35 -1.01709 0.00009 0.00156 -0.02197 -0.02041 -1.03751 D36 1.06258 0.00029 0.00189 -0.01941 -0.01753 1.04506 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.05974 0.00029 0.00078 0.00258 0.00338 -1.05636 D39 1.05974 -0.00029 -0.00078 -0.00258 -0.00338 1.05636 Item Value Threshold Converged? Maximum Force 0.005939 0.000450 NO RMS Force 0.001008 0.000300 NO Maximum Displacement 0.058729 0.001800 NO RMS Displacement 0.021349 0.001200 NO Predicted change in Energy=-2.894974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011335 0.000000 0.006412 2 6 0 0.025463 0.000000 1.532681 3 6 0 1.408817 0.000000 2.178155 4 6 0 2.204126 1.254021 1.829210 5 1 0 2.462947 1.285589 0.770564 6 1 0 1.629335 2.147575 2.079779 7 1 0 3.138068 1.277777 2.398090 8 6 0 2.204126 -1.254021 1.829210 9 1 0 2.462947 -1.285589 0.770564 10 1 0 3.138068 -1.277777 2.398090 11 1 0 1.629335 -2.147575 2.079779 12 8 0 1.119561 0.000000 3.585559 13 1 0 1.960817 0.000000 4.063837 14 1 0 -0.510072 0.875798 1.909319 15 1 0 -0.510072 -0.875798 1.909319 16 1 0 -1.015720 0.000000 -0.361003 17 1 0 0.503210 0.882755 -0.403461 18 1 0 0.503210 -0.882755 -0.403461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526334 0.000000 3 C 2.582522 1.526533 0.000000 4 C 3.115043 2.531220 1.525401 0.000000 5 H 2.871771 2.859176 2.178357 1.090282 0.000000 6 H 3.395416 2.735653 2.161108 1.091609 1.775379 7 H 4.138755 3.474184 2.161341 1.093817 1.762013 8 C 3.115043 2.531220 1.525401 2.508043 2.763574 9 H 2.871771 2.859176 2.178357 2.763574 2.571178 10 H 4.138755 3.474184 2.161341 2.757875 3.110543 11 H 3.395416 2.735653 2.161108 3.458906 3.767701 12 O 3.746793 2.326233 1.436822 2.415288 3.373666 13 H 4.501464 3.186275 1.964816 2.573972 3.570787 14 H 2.158690 1.093470 2.126365 2.741595 3.209911 15 H 2.158690 1.093470 2.126365 3.451003 3.848012 16 H 1.090796 2.161042 3.510798 4.091089 3.877410 17 H 1.090501 2.180858 2.874738 2.831214 2.319736 18 H 1.090501 2.180858 2.874738 3.527569 3.149701 6 7 8 9 10 6 H 0.000000 7 H 1.770352 0.000000 8 C 3.458906 2.757875 0.000000 9 H 3.767701 3.110543 1.090282 0.000000 10 H 3.756413 2.555554 1.093817 1.762013 0.000000 11 H 4.295151 3.756413 1.091609 1.775379 1.770352 12 O 2.671952 2.667802 2.415288 3.373666 2.667802 13 H 2.942524 2.406937 2.573972 3.570787 2.406937 14 H 2.494701 3.702621 3.451003 3.848012 4.264470 15 H 3.707681 4.264470 2.741595 3.209911 3.702621 16 H 4.191158 5.147743 4.091089 3.877410 5.147743 17 H 3.005728 3.866161 3.527569 3.149701 4.411242 18 H 4.076461 4.411242 2.831214 2.319736 3.866161 11 12 13 14 15 11 H 0.000000 12 O 2.671952 0.000000 13 H 2.942524 0.967710 0.000000 14 H 3.707681 2.496498 3.393267 0.000000 15 H 2.494701 2.496498 3.393267 1.751596 0.000000 16 H 4.191158 4.487179 5.332821 2.485370 2.485370 17 H 4.076461 4.131758 4.781279 2.525023 3.077044 18 H 3.005728 4.131758 4.781279 3.077044 2.525023 16 17 18 16 H 0.000000 17 H 1.757330 0.000000 18 H 1.757330 1.765510 0.000000 Stoichiometry C5H12O Framework group CS[SG(C3H2O),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.946329 -0.909639 0.000000 2 6 0 1.132392 0.381563 0.000000 3 6 0 -0.383772 0.203937 0.000000 4 6 0 -0.877121 -0.510826 1.254021 5 1 0 -0.541116 -1.547561 1.285589 6 1 0 -0.519711 0.004371 2.147575 7 1 0 -1.970660 -0.517495 1.277777 8 6 0 -0.877121 -0.510826 -1.254021 9 1 0 -0.541116 -1.547561 -1.285589 10 1 0 -1.970660 -0.517495 -1.277777 11 1 0 -0.519711 0.004371 -2.147575 12 8 0 -0.877121 1.553404 0.000000 13 1 0 -1.844196 1.518343 0.000000 14 1 0 1.390163 0.983400 0.875798 15 1 0 1.390163 0.983400 -0.875798 16 1 0 3.013242 -0.682630 0.000000 17 1 0 1.743168 -1.516815 0.882755 18 1 0 1.743168 -1.516815 -0.882755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4491200 2.5724585 2.5719794 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 153 symmetry adapted cartesian basis functions of A' symmetry. There are 93 symmetry adapted cartesian basis functions of A" symmetry. There are 143 symmetry adapted basis functions of A' symmetry. There are 91 symmetry adapted basis functions of A" symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.2273245601 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 3.47D-05 NBF= 143 91 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 143 91 Initial guess from the checkpoint file: "/scratch/webmo-5066/567430/Gau-19904.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.755589 0.000000 0.000000 -0.655046 Ang= -81.85 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (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") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -271.272807197 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0008 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 234 NBasis= 234 NAE= 25 NBE= 25 NFC= 6 NFV= 0 NROrb= 228 NOA= 19 NOB= 19 NVA= 209 NVB= 209 **** Warning!!: The largest alpha MO coefficient is 0.55857161D+02 Disk-based method using ON**2 memory for 19 occupieds at a time. Estimated scratch disk usage= 338548332 words. Actual scratch disk usage= 316285548 words. JobTyp=1 Pass 1: I= 7 to 25 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3948318735D-01 E2= -0.1221108515D+00 alpha-beta T2 = 0.2380651861D+00 E2= -0.7795277527D+00 beta-beta T2 = 0.3948318735D-01 E2= -0.1221108515D+00 ANorm= 0.1147619955D+01 E2 = -0.1023749456D+01 EUMP2 = -0.27229655665255D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.98D-03 Max=3.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.00D-04 Max=8.28D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.19D-04 Max=2.73D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.01D-05 Max=6.43D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.14D-05 Max=2.57D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.14D-06 Max=7.03D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.58D-06 Max=1.74D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.16D-07 Max=3.12D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-07 Max=9.31D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.34D-08 Max=2.19D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.76D-09 Max=6.48D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.80D-09 Max=2.15D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.55D-10 Max=2.90D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.73D-11 Max=1.49D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=2.42D-11 Max=2.34D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 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 0.000256447 0.000000000 0.000843480 2 6 0.000039668 0.000000000 -0.000842840 3 6 0.001369360 0.000000000 -0.001896159 4 6 -0.000714376 -0.000325120 0.000480611 5 1 0.000115938 -0.000037673 -0.001251297 6 1 -0.000399359 0.000297278 0.000149622 7 1 0.000394132 -0.000130963 0.000236676 8 6 -0.000714376 0.000325120 0.000480611 9 1 0.000115938 0.000037673 -0.001251297 10 1 0.000394132 0.000130963 0.000236676 11 1 -0.000399359 -0.000297278 0.000149622 12 8 -0.000371498 0.000000000 0.003105907 13 1 -0.000565104 0.000000000 -0.000634139 14 1 -0.000008145 0.000637262 0.000386591 15 1 -0.000008145 -0.000637262 0.000386591 16 1 -0.000689874 0.000000000 -0.000104728 17 1 0.000592310 0.000808234 -0.000237964 18 1 0.000592310 -0.000808234 -0.000237964 ------------------------------------------------------------------- Cartesian Forces: Max 0.003105907 RMS 0.000707607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002609715 RMS 0.000489471 Search for a local minimum. Step number 3 out of a maximum of 97 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 DE= -2.29D-04 DEPred=-2.89D-04 R= 7.90D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 8.4853D-01 3.6060D-01 Trust test= 7.90D-01 RLast= 1.20D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00241 0.00251 0.00309 0.01499 Eigenvalues --- 0.03203 0.04355 0.04907 0.05319 0.05408 Eigenvalues --- 0.05420 0.05543 0.05588 0.05597 0.06676 Eigenvalues --- 0.06698 0.08676 0.12517 0.15139 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.16074 0.16220 0.16965 Eigenvalues --- 0.23168 0.27679 0.28615 0.28954 0.30569 Eigenvalues --- 0.31961 0.31980 0.32109 0.32161 0.32166 Eigenvalues --- 0.32178 0.32216 0.32242 0.32273 0.32920 Eigenvalues --- 0.33760 0.43032 0.59198 RFO step: Lambda=-5.69473393D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.15326. Iteration 1 RMS(Cart)= 0.00893018 RMS(Int)= 0.00004986 Iteration 2 RMS(Cart)= 0.00005135 RMS(Int)= 0.00000846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000846 ClnCor: largest displacement from symmetrization is 2.61D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88435 -0.00027 -0.00019 -0.00034 -0.00054 2.88382 R2 2.06131 0.00068 0.00037 0.00148 0.00185 2.06316 R3 2.06075 0.00101 0.00053 0.00204 0.00257 2.06331 R4 2.06075 0.00101 0.00053 0.00204 0.00257 2.06331 R5 2.88473 -0.00078 -0.00271 0.00248 -0.00023 2.88450 R6 2.06636 0.00065 0.00048 0.00118 0.00166 2.06802 R7 2.06636 0.00065 0.00048 0.00118 0.00166 2.06802 R8 2.88259 -0.00039 0.00037 -0.00159 -0.00122 2.88137 R9 2.88259 -0.00039 0.00037 -0.00159 -0.00122 2.88137 R10 2.71520 0.00261 -0.00104 0.00653 0.00549 2.72069 R11 2.06033 0.00124 0.00092 0.00197 0.00289 2.06322 R12 2.06284 0.00049 0.00037 0.00093 0.00131 2.06415 R13 2.06701 0.00046 0.00023 0.00107 0.00130 2.06831 R14 2.06033 0.00124 0.00092 0.00197 0.00289 2.06322 R15 2.06701 0.00046 0.00023 0.00107 0.00130 2.06831 R16 2.06284 0.00049 0.00037 0.00093 0.00131 2.06415 R17 1.82871 -0.00080 -0.00100 0.00022 -0.00078 1.82793 A1 1.92360 -0.00009 -0.00030 0.00050 0.00020 1.92380 A2 1.95160 -0.00017 0.00030 -0.00160 -0.00130 1.95030 A3 1.95160 -0.00017 0.00030 -0.00160 -0.00130 1.95030 A4 1.87349 0.00018 -0.00012 0.00146 0.00134 1.87483 A5 1.87349 0.00018 -0.00012 0.00146 0.00134 1.87483 A6 1.88658 0.00010 -0.00010 0.00002 -0.00008 1.88650 A7 2.01663 -0.00131 -0.00214 -0.00236 -0.00451 2.01212 A8 1.91760 0.00054 0.00012 0.00240 0.00250 1.92011 A9 1.91760 0.00054 0.00012 0.00240 0.00250 1.92011 A10 1.87358 0.00020 0.00091 -0.00231 -0.00139 1.87219 A11 1.87358 0.00020 0.00091 -0.00231 -0.00139 1.87219 A12 1.85771 -0.00009 0.00027 0.00241 0.00268 1.86039 A13 1.95600 -0.00040 -0.00203 -0.00099 -0.00298 1.95302 A14 1.95600 -0.00040 -0.00203 -0.00099 -0.00298 1.95302 A15 1.80467 0.00025 0.00164 -0.00064 0.00098 1.80564 A16 1.93015 0.00043 -0.00120 0.00339 0.00224 1.93239 A17 1.90608 0.00005 0.00199 -0.00054 0.00143 1.90751 A18 1.90608 0.00005 0.00199 -0.00054 0.00143 1.90751 A19 1.94947 -0.00017 0.00160 -0.00371 -0.00211 1.94736 A20 1.92399 -0.00020 0.00015 -0.00131 -0.00116 1.92282 A21 1.92203 -0.00008 -0.00037 0.00057 0.00021 1.92223 A22 1.90094 0.00014 -0.00093 0.00168 0.00076 1.90170 A23 1.87725 0.00015 -0.00029 0.00147 0.00118 1.87843 A24 1.88855 0.00018 -0.00025 0.00154 0.00129 1.88984 A25 1.94947 -0.00017 0.00160 -0.00371 -0.00211 1.94736 A26 1.92203 -0.00008 -0.00037 0.00057 0.00021 1.92223 A27 1.92399 -0.00020 0.00015 -0.00131 -0.00116 1.92282 A28 1.87725 0.00015 -0.00029 0.00147 0.00118 1.87843 A29 1.90094 0.00014 -0.00093 0.00168 0.00076 1.90170 A30 1.88855 0.00018 -0.00025 0.00154 0.00129 1.88984 A31 1.88505 -0.00050 0.00011 -0.00284 -0.00273 1.88232 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.01910 -0.00026 -0.00023 -0.00287 -0.00311 -1.02222 D3 1.01910 0.00026 0.00023 0.00287 0.00311 1.02222 D4 -1.05918 0.00006 -0.00015 0.00113 0.00098 -1.05821 D5 1.06331 -0.00020 -0.00039 -0.00174 -0.00214 1.06117 D6 3.10151 0.00032 0.00008 0.00400 0.00409 3.10560 D7 1.05918 -0.00006 0.00015 -0.00113 -0.00098 1.05821 D8 -3.10151 -0.00032 -0.00008 -0.00400 -0.00409 -3.10560 D9 -1.06331 0.00020 0.00039 0.00174 0.00214 -1.06117 D10 1.09102 -0.00002 -0.00231 0.00149 -0.00083 1.09019 D11 -1.09102 0.00002 0.00231 -0.00149 0.00083 -1.09019 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05494 0.00002 -0.00171 0.00176 0.00005 -1.05489 D14 3.04621 0.00006 0.00291 -0.00121 0.00170 3.04791 D15 0.99564 0.00004 0.00060 0.00028 0.00087 0.99651 D16 -3.04621 -0.00006 -0.00291 0.00121 -0.00170 -3.04791 D17 1.05494 -0.00002 0.00171 -0.00176 -0.00005 1.05489 D18 -0.99564 -0.00004 -0.00060 -0.00028 -0.00087 -0.99651 D19 -1.17201 0.00028 -0.00067 0.01558 0.01491 -1.15710 D20 0.94391 0.00020 -0.00066 0.01432 0.01366 0.95757 D21 3.02648 0.00024 -0.00111 0.01575 0.01465 3.04113 D22 1.02422 -0.00021 -0.00569 0.01615 0.01045 1.03467 D23 3.14014 -0.00029 -0.00568 0.01488 0.00920 -3.13384 D24 -1.06048 -0.00024 -0.00612 0.01632 0.01019 -1.05029 D25 3.12221 0.00016 -0.00270 0.01724 0.01454 3.13675 D26 -1.04506 0.00008 -0.00269 0.01598 0.01329 -1.03176 D27 1.03751 0.00012 -0.00313 0.01741 0.01429 1.05179 D28 1.17201 -0.00028 0.00067 -0.01558 -0.01491 1.15710 D29 -3.02648 -0.00024 0.00111 -0.01575 -0.01465 -3.04113 D30 -0.94391 -0.00020 0.00066 -0.01432 -0.01366 -0.95757 D31 -1.02422 0.00021 0.00569 -0.01615 -0.01045 -1.03467 D32 1.06048 0.00024 0.00612 -0.01632 -0.01019 1.05029 D33 -3.14014 0.00029 0.00568 -0.01488 -0.00920 3.13384 D34 -3.12221 -0.00016 0.00270 -0.01724 -0.01454 -3.13675 D35 -1.03751 -0.00012 0.00313 -0.01741 -0.01429 -1.05179 D36 1.04506 -0.00008 0.00269 -0.01598 -0.01329 1.03176 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.05636 -0.00030 -0.00052 -0.00174 -0.00226 -1.05861 D39 1.05636 0.00030 0.00052 0.00174 0.00226 1.05861 Item Value Threshold Converged? Maximum Force 0.002610 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.034350 0.001800 NO RMS Displacement 0.008937 0.001200 NO Predicted change in Energy=-3.745701D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019371 0.000000 0.007258 2 6 0 0.025249 0.000000 1.533296 3 6 0 1.407913 0.000000 2.179960 4 6 0 2.200151 1.254460 1.828436 5 1 0 2.444770 1.289973 0.764975 6 1 0 1.628025 2.147129 2.090987 7 1 0 3.141822 1.273946 2.385945 8 6 0 2.200151 -1.254460 1.828436 9 1 0 2.444770 -1.289973 0.764975 10 1 0 3.141822 -1.273946 2.385945 11 1 0 1.628025 -2.147129 2.090987 12 8 0 1.118185 0.000000 3.590232 13 1 0 1.960424 0.000000 4.065943 14 1 0 -0.509519 0.877380 1.909900 15 1 0 -0.509519 -0.877380 1.909900 16 1 0 -1.006530 0.000000 -0.366241 17 1 0 0.515195 0.883828 -0.399144 18 1 0 0.515195 -0.883828 -0.399144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526050 0.000000 3 C 2.578504 1.526413 0.000000 4 C 3.105827 2.528039 1.524756 0.000000 5 H 2.849688 2.847530 2.177449 1.091810 0.000000 6 H 3.397036 2.736800 2.160215 1.092300 1.777665 7 H 4.126838 3.473180 2.161437 1.094504 1.764562 8 C 3.105827 2.528039 1.524756 2.508920 2.768561 9 H 2.849688 2.847530 2.177449 2.768561 2.579946 10 H 4.126838 3.473180 2.161437 2.755068 3.112412 11 H 3.397036 2.736800 2.160215 3.459345 3.773466 12 O 3.747679 2.329269 1.439726 2.418315 3.377267 13 H 4.498956 3.187350 1.965248 2.576349 3.577011 14 H 2.160918 1.094350 2.125858 2.736994 3.195138 15 H 2.160918 1.094350 2.125858 3.448723 3.838762 16 H 1.091776 2.161668 3.508942 4.083269 3.854238 17 H 1.091859 2.180717 2.868776 2.817545 2.289844 18 H 1.091859 2.180717 2.868776 3.517594 3.131109 6 7 8 9 10 6 H 0.000000 7 H 1.772295 0.000000 8 C 3.459345 2.755068 0.000000 9 H 3.773466 3.112412 1.091810 0.000000 10 H 3.752644 2.547893 1.094504 1.764562 0.000000 11 H 4.294258 3.752644 1.092300 1.777665 1.772295 12 O 2.667928 2.677378 2.418315 3.377267 2.677378 13 H 2.936172 2.416823 2.576349 3.577011 2.416823 14 H 2.492820 3.703536 3.448723 3.838762 4.264635 15 H 3.708037 4.264635 2.736994 3.195138 3.703536 16 H 4.193925 5.138705 4.083269 3.854238 5.138705 17 H 3.005840 3.848127 3.517594 3.131109 4.394528 18 H 4.077480 4.394528 2.817545 2.289844 3.848127 11 12 13 14 15 11 H 0.000000 12 O 2.667928 0.000000 13 H 2.936172 0.967299 0.000000 14 H 3.708037 2.498546 3.393955 0.000000 15 H 2.492820 2.498546 3.393955 1.754759 0.000000 16 H 4.193925 4.490890 5.333579 2.489505 2.489505 17 H 4.077480 4.130360 4.775651 2.526216 3.079542 18 H 3.005840 4.130360 4.775651 3.079542 2.526216 16 17 18 16 H 0.000000 17 H 1.760080 0.000000 18 H 1.760080 1.767655 0.000000 Stoichiometry C5H12O Framework group CS[SG(C3H2O),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.936981 -0.918756 0.000000 2 6 0 1.133366 0.378561 0.000000 3 6 0 -0.383264 0.206030 0.000000 4 6 0 -0.874400 -0.508110 1.254460 5 1 0 -0.526318 -1.542337 1.289973 6 1 0 -0.524268 0.015024 2.147129 7 1 0 -1.968587 -0.525832 1.273946 8 6 0 -0.874400 -0.508110 -1.254460 9 1 0 -0.526318 -1.542337 -1.289973 10 1 0 -1.968587 -0.525832 -1.273946 11 1 0 -0.524268 0.015024 -2.147129 12 8 0 -0.874400 1.559395 0.000000 13 1 0 -1.841051 1.524005 0.000000 14 1 0 1.391977 0.979333 0.877380 15 1 0 1.391977 0.979333 -0.877380 16 1 0 3.006648 -0.700154 0.000000 17 1 0 1.727149 -1.524541 0.883828 18 1 0 1.727149 -1.524541 -0.883828 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4483532 2.5762436 2.5760615 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 153 symmetry adapted cartesian basis functions of A' symmetry. There are 93 symmetry adapted cartesian basis functions of A" symmetry. There are 143 symmetry adapted basis functions of A' symmetry. There are 91 symmetry adapted basis functions of A" symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.2480306240 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 3.45D-05 NBF= 143 91 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 143 91 Initial guess from the checkpoint file: "/scratch/webmo-5066/567430/Gau-19904.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001537 Ang= 0.18 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (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") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -271.272524963 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0008 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 234 NBasis= 234 NAE= 25 NBE= 25 NFC= 6 NFV= 0 NROrb= 228 NOA= 19 NOB= 19 NVA= 209 NVB= 209 **** Warning!!: The largest alpha MO coefficient is 0.56251323D+02 Disk-based method using ON**2 memory for 19 occupieds at a time. Estimated scratch disk usage= 338511876 words. Actual scratch disk usage= 316213252 words. JobTyp=1 Pass 1: I= 7 to 25 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3952115192D-01 E2= -0.1221533256D+00 alpha-beta T2 = 0.2382935090D+00 E2= -0.7797622930D+00 beta-beta T2 = 0.3952115192D-01 E2= -0.1221533256D+00 ANorm= 0.1147752505D+01 E2 = -0.1024068944D+01 EUMP2 = -0.27229659390770D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.98D-03 Max=3.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.03D-04 Max=8.28D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.20D-04 Max=2.74D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.06D-05 Max=6.54D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.16D-05 Max=2.58D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.19D-06 Max=7.05D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.59D-06 Max=1.74D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.19D-07 Max=3.12D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-07 Max=9.29D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.36D-08 Max=2.30D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.82D-09 Max=6.47D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.82D-09 Max=2.15D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.60D-10 Max=2.91D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.88D-11 Max=1.51D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=2.46D-11 Max=2.42D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 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 0.000055595 0.000000000 0.000121867 2 6 0.000020301 0.000000000 -0.000001133 3 6 0.000366130 0.000000000 -0.000968530 4 6 -0.000111968 -0.000136115 0.000238308 5 1 0.000103744 0.000045885 -0.000109921 6 1 -0.000067926 -0.000036300 -0.000053710 7 1 0.000021763 0.000041309 -0.000037868 8 6 -0.000111968 0.000136115 0.000238308 9 1 0.000103744 -0.000045885 -0.000109921 10 1 0.000021763 -0.000041309 -0.000037868 11 1 -0.000067926 0.000036300 -0.000053710 12 8 -0.000029016 0.000000000 0.001071291 13 1 -0.000207363 0.000000000 -0.000254371 14 1 -0.000020460 0.000033092 0.000033343 15 1 -0.000020460 -0.000033092 0.000033343 16 1 0.000003646 0.000000000 -0.000032723 17 1 -0.000029799 0.000015311 -0.000038352 18 1 -0.000029799 -0.000015311 -0.000038352 ------------------------------------------------------------------- Cartesian Forces: Max 0.001071291 RMS 0.000219792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000847776 RMS 0.000109254 Search for a local minimum. Step number 4 out of a maximum of 97 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 DE= -3.73D-05 DEPred=-3.75D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 5.74D-02 DXNew= 8.4853D-01 1.7221D-01 Trust test= 9.95D-01 RLast= 5.74D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00251 0.00309 0.00311 0.01499 Eigenvalues --- 0.03231 0.04256 0.04962 0.05376 0.05420 Eigenvalues --- 0.05426 0.05545 0.05569 0.05601 0.06632 Eigenvalues --- 0.06689 0.08550 0.12483 0.14719 0.15986 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16077 0.16164 0.16256 0.16904 Eigenvalues --- 0.23424 0.26977 0.28615 0.28955 0.30446 Eigenvalues --- 0.31961 0.31963 0.32107 0.32161 0.32166 Eigenvalues --- 0.32178 0.32199 0.32242 0.32273 0.32916 Eigenvalues --- 0.34160 0.36746 0.58668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.13996925D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00965 -0.00965 Iteration 1 RMS(Cart)= 0.00360632 RMS(Int)= 0.00001147 Iteration 2 RMS(Cart)= 0.00001185 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 3.30D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88382 -0.00001 -0.00001 -0.00013 -0.00013 2.88368 R2 2.06316 0.00001 0.00002 0.00010 0.00012 2.06327 R3 2.06331 0.00001 0.00002 0.00019 0.00021 2.06353 R4 2.06331 0.00001 0.00002 0.00019 0.00021 2.06353 R5 2.88450 -0.00001 0.00000 0.00011 0.00011 2.88461 R6 2.06802 0.00005 0.00002 0.00020 0.00021 2.06824 R7 2.06802 0.00005 0.00002 0.00020 0.00021 2.06824 R8 2.88137 -0.00011 -0.00001 -0.00062 -0.00063 2.88074 R9 2.88137 -0.00011 -0.00001 -0.00062 -0.00063 2.88074 R10 2.72069 0.00085 0.00005 0.00284 0.00289 2.72358 R11 2.06322 0.00013 0.00003 0.00056 0.00059 2.06381 R12 2.06415 -0.00001 0.00001 -0.00001 0.00001 2.06415 R13 2.06831 0.00000 0.00001 0.00004 0.00005 2.06836 R14 2.06322 0.00013 0.00003 0.00056 0.00059 2.06381 R15 2.06831 0.00000 0.00001 0.00004 0.00005 2.06836 R16 2.06415 -0.00001 0.00001 -0.00001 0.00001 2.06415 R17 1.82793 -0.00031 -0.00001 -0.00039 -0.00040 1.82753 A1 1.92380 0.00002 0.00000 0.00003 0.00004 1.92384 A2 1.95030 0.00004 -0.00001 0.00013 0.00012 1.95042 A3 1.95030 0.00004 -0.00001 0.00013 0.00012 1.95042 A4 1.87483 -0.00004 0.00001 -0.00021 -0.00019 1.87464 A5 1.87483 -0.00004 0.00001 -0.00021 -0.00019 1.87464 A6 1.88650 -0.00002 0.00000 0.00008 0.00008 1.88658 A7 2.01212 0.00005 -0.00004 -0.00006 -0.00011 2.01201 A8 1.92011 0.00000 0.00002 0.00042 0.00044 1.92055 A9 1.92011 0.00000 0.00002 0.00042 0.00044 1.92055 A10 1.87219 -0.00002 -0.00001 -0.00047 -0.00048 1.87171 A11 1.87219 -0.00002 -0.00001 -0.00047 -0.00048 1.87171 A12 1.86039 0.00000 0.00003 0.00015 0.00018 1.86057 A13 1.95302 -0.00001 -0.00003 -0.00003 -0.00006 1.95296 A14 1.95302 -0.00001 -0.00003 -0.00003 -0.00006 1.95296 A15 1.80564 -0.00001 0.00001 -0.00081 -0.00080 1.80485 A16 1.93239 0.00006 0.00002 0.00117 0.00120 1.93358 A17 1.90751 -0.00002 0.00001 -0.00023 -0.00022 1.90729 A18 1.90751 -0.00002 0.00001 -0.00023 -0.00022 1.90729 A19 1.94736 0.00010 -0.00002 0.00013 0.00011 1.94748 A20 1.92282 -0.00011 -0.00001 -0.00091 -0.00092 1.92191 A21 1.92223 0.00009 0.00000 0.00067 0.00068 1.92291 A22 1.90170 -0.00002 0.00001 -0.00009 -0.00008 1.90161 A23 1.87843 -0.00009 0.00001 -0.00030 -0.00029 1.87814 A24 1.88984 0.00003 0.00001 0.00052 0.00053 1.89037 A25 1.94736 0.00010 -0.00002 0.00013 0.00011 1.94748 A26 1.92223 0.00009 0.00000 0.00067 0.00068 1.92291 A27 1.92282 -0.00011 -0.00001 -0.00091 -0.00092 1.92191 A28 1.87843 -0.00009 0.00001 -0.00030 -0.00029 1.87814 A29 1.90170 -0.00002 0.00001 -0.00009 -0.00008 1.90161 A30 1.88984 0.00003 0.00001 0.00052 0.00053 1.89037 A31 1.88232 -0.00022 -0.00003 -0.00170 -0.00172 1.88060 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02222 0.00000 -0.00003 -0.00034 -0.00037 -1.02259 D3 1.02222 0.00000 0.00003 0.00034 0.00037 1.02259 D4 -1.05821 -0.00002 0.00001 -0.00015 -0.00014 -1.05835 D5 1.06117 -0.00001 -0.00002 -0.00049 -0.00051 1.06066 D6 3.10560 -0.00002 0.00004 0.00019 0.00023 3.10583 D7 1.05821 0.00002 -0.00001 0.00015 0.00014 1.05835 D8 -3.10560 0.00002 -0.00004 -0.00019 -0.00023 -3.10583 D9 -1.06117 0.00001 0.00002 0.00049 0.00051 -1.06066 D10 1.09019 0.00003 -0.00001 0.00075 0.00075 1.09094 D11 -1.09019 -0.00003 0.00001 -0.00075 -0.00075 -1.09094 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05489 0.00002 0.00000 0.00062 0.00062 -1.05427 D14 3.04791 -0.00004 0.00002 -0.00089 -0.00088 3.04704 D15 0.99651 -0.00001 0.00001 -0.00014 -0.00013 0.99638 D16 -3.04791 0.00004 -0.00002 0.00089 0.00088 -3.04704 D17 1.05489 -0.00002 0.00000 -0.00062 -0.00062 1.05427 D18 -0.99651 0.00001 -0.00001 0.00014 0.00013 -0.99638 D19 -1.15710 -0.00003 0.00014 -0.00760 -0.00746 -1.16456 D20 0.95757 -0.00006 0.00013 -0.00825 -0.00812 0.94946 D21 3.04113 -0.00004 0.00014 -0.00776 -0.00762 3.03351 D22 1.03467 0.00000 0.00010 -0.00677 -0.00667 1.02800 D23 -3.13384 -0.00003 0.00009 -0.00741 -0.00733 -3.14117 D24 -1.05029 -0.00001 0.00010 -0.00692 -0.00683 -1.05711 D25 3.13675 0.00000 0.00014 -0.00647 -0.00633 3.13043 D26 -1.03176 -0.00002 0.00013 -0.00711 -0.00699 -1.03875 D27 1.05179 -0.00001 0.00014 -0.00662 -0.00648 1.04531 D28 1.15710 0.00003 -0.00014 0.00760 0.00746 1.16456 D29 -3.04113 0.00004 -0.00014 0.00776 0.00762 -3.03351 D30 -0.95757 0.00006 -0.00013 0.00825 0.00812 -0.94946 D31 -1.03467 0.00000 -0.00010 0.00677 0.00667 -1.02800 D32 1.05029 0.00001 -0.00010 0.00692 0.00683 1.05711 D33 3.13384 0.00003 -0.00009 0.00741 0.00733 3.14117 D34 -3.13675 0.00000 -0.00014 0.00647 0.00633 -3.13043 D35 -1.05179 0.00001 -0.00014 0.00662 0.00648 -1.04531 D36 1.03176 0.00002 -0.00013 0.00711 0.00699 1.03875 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.05861 -0.00003 -0.00002 -0.00058 -0.00060 -1.05921 D39 1.05861 0.00003 0.00002 0.00058 0.00060 1.05921 Item Value Threshold Converged? Maximum Force 0.000848 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.012582 0.001800 NO RMS Displacement 0.003606 0.001200 NO Predicted change in Energy=-3.541071D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018532 0.000000 0.007955 2 6 0 0.025692 0.000000 1.533919 3 6 0 1.409019 0.000000 2.179296 4 6 0 2.200284 1.254702 1.827899 5 1 0 2.450451 1.287425 0.765319 6 1 0 1.623932 2.146435 2.084329 7 1 0 3.139144 1.278674 2.390007 8 6 0 2.200284 -1.254702 1.827899 9 1 0 2.450451 -1.287425 0.765319 10 1 0 3.139144 -1.278674 2.390007 11 1 0 1.623932 -2.146435 2.084329 12 8 0 1.119192 0.000000 3.591109 13 1 0 1.962135 0.000000 4.065137 14 1 0 -0.508400 0.877529 1.911460 15 1 0 -0.508400 -0.877529 1.911460 16 1 0 -1.007726 0.000000 -0.364740 17 1 0 0.513917 0.883946 -0.399029 18 1 0 0.513917 -0.883946 -0.399029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525980 0.000000 3 C 2.578405 1.526468 0.000000 4 C 3.105884 2.527757 1.524421 0.000000 5 H 2.853996 2.850906 2.177469 1.092121 0.000000 6 H 3.390549 2.732125 2.159257 1.092303 1.777868 7 H 4.128849 3.472964 2.161652 1.094531 1.764649 8 C 3.105884 2.527757 1.524421 2.509404 2.766599 9 H 2.853996 2.850906 2.177469 2.766599 2.574851 10 H 4.128849 3.472964 2.161652 2.759605 3.114286 11 H 3.390549 2.732125 2.159257 3.459143 3.770188 12 O 3.748392 2.329758 1.441255 2.419080 3.378579 13 H 4.498701 3.186986 1.965282 2.576088 3.575572 14 H 2.161260 1.094463 2.125627 2.736095 3.199446 15 H 2.161260 1.094463 2.125627 3.448241 3.841284 16 H 1.091837 2.161679 3.508956 4.083292 3.859208 17 H 1.091972 2.180828 2.868855 2.817890 2.295357 18 H 1.091972 2.180828 2.868855 3.518076 3.133803 6 7 8 9 10 6 H 0.000000 7 H 1.772658 0.000000 8 C 3.459143 2.759605 0.000000 9 H 3.770188 3.114286 1.092121 0.000000 10 H 3.757749 2.557348 1.094531 1.764649 0.000000 11 H 4.292870 3.757749 1.092303 1.777868 1.772658 12 O 2.670643 2.675418 2.419080 3.378579 2.675418 13 H 2.940266 2.413798 2.576088 3.575572 2.413798 14 H 2.487338 3.700609 3.448241 3.841284 4.264129 15 H 3.704198 4.264129 2.736095 3.199446 3.700609 16 H 4.186973 5.140055 4.083292 3.859208 5.140055 17 H 2.998846 3.850500 3.518076 3.133803 4.398576 18 H 4.072151 4.398576 2.817890 2.295357 3.850500 11 12 13 14 15 11 H 0.000000 12 O 2.670643 0.000000 13 H 2.940266 0.967086 0.000000 14 H 3.704198 2.498066 3.392923 0.000000 15 H 2.487338 2.498066 3.392923 1.755058 0.000000 16 H 4.186973 4.491382 5.333280 2.490074 2.490074 17 H 4.072151 4.131455 4.775717 2.526566 3.079982 18 H 2.998846 4.131455 4.775717 3.079982 2.526566 16 17 18 16 H 0.000000 17 H 1.760095 0.000000 18 H 1.760095 1.767892 0.000000 Stoichiometry C5H12O Framework group CS[SG(C3H2O),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.936917 -0.919058 0.000000 2 6 0 1.133180 0.378102 0.000000 3 6 0 -0.383466 0.205217 0.000000 4 6 0 -0.874351 -0.507954 1.254702 5 1 0 -0.532202 -1.544579 1.287425 6 1 0 -0.517043 0.011920 2.146435 7 1 0 -1.968559 -0.519499 1.278674 8 6 0 -0.874351 -0.507954 -1.254702 9 1 0 -0.532202 -1.544579 -1.287425 10 1 0 -1.968559 -0.519499 -1.278674 11 1 0 -0.517043 0.011920 -2.146435 12 8 0 -0.874351 1.560299 0.000000 13 1 0 -1.840748 1.523801 0.000000 14 1 0 1.391156 0.979135 0.877529 15 1 0 1.391156 0.979135 -0.877529 16 1 0 3.006625 -0.700351 0.000000 17 1 0 1.727330 -1.524958 0.883946 18 1 0 1.727330 -1.524958 -0.883946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4472603 2.5759202 2.5755638 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 153 symmetry adapted cartesian basis functions of A' symmetry. There are 93 symmetry adapted cartesian basis functions of A" symmetry. There are 143 symmetry adapted basis functions of A' symmetry. There are 91 symmetry adapted basis functions of A" symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.2205318418 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 3.44D-05 NBF= 143 91 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 143 91 Initial guess from the checkpoint file: "/scratch/webmo-5066/567430/Gau-19904.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000210 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (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") 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(RHF) = -271.272478593 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0008 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 234 NBasis= 234 NAE= 25 NBE= 25 NFC= 6 NFV= 0 NROrb= 228 NOA= 19 NOB= 19 NVA= 209 NVB= 209 **** Warning!!: The largest alpha MO coefficient is 0.56181309D+02 Disk-based method using ON**2 memory for 19 occupieds at a time. Estimated scratch disk usage= 338511876 words. Actual scratch disk usage= 316213252 words. JobTyp=1 Pass 1: I= 7 to 25 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3952720749D-01 E2= -0.1221559196D+00 alpha-beta T2 = 0.2383402511D+00 E2= -0.7798067090D+00 beta-beta T2 = 0.3952720749D-01 E2= -0.1221559196D+00 ANorm= 0.1147778143D+01 E2 = -0.1024118548D+01 EUMP2 = -0.27229659714112D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.98D-03 Max=3.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.04D-04 Max=8.28D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.20D-04 Max=2.74D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.08D-05 Max=6.55D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.16D-05 Max=2.60D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.20D-06 Max=7.08D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.60D-06 Max=1.73D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.19D-07 Max=3.13D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.02D-07 Max=9.29D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.36D-08 Max=2.37D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.82D-09 Max=6.50D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.82D-09 Max=2.14D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.60D-10 Max=2.93D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.93D-11 Max=1.52D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=2.48D-11 Max=2.42D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 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 0.000038336 0.000000000 0.000027527 2 6 0.000069819 0.000000000 0.000122084 3 6 -0.000009087 0.000000000 -0.000317694 4 6 -0.000052751 -0.000046834 0.000059790 5 1 -0.000003325 0.000034432 0.000058565 6 1 0.000055935 0.000027638 -0.000016112 7 1 -0.000011510 0.000021567 -0.000038749 8 6 -0.000052751 0.000046834 0.000059790 9 1 -0.000003325 -0.000034432 0.000058565 10 1 -0.000011510 -0.000021567 -0.000038749 11 1 0.000055935 -0.000027638 -0.000016112 12 8 0.000043555 0.000000000 0.000163469 13 1 -0.000049405 0.000000000 -0.000048125 14 1 -0.000020543 -0.000041331 -0.000035552 15 1 -0.000020543 0.000041331 -0.000035552 16 1 0.000032609 0.000000000 -0.000015694 17 1 -0.000030720 -0.000040301 0.000006274 18 1 -0.000030720 0.000040301 0.000006274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317694 RMS 0.000062148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114165 RMS 0.000032358 Search for a local minimum. Step number 5 out of a maximum of 97 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= -3.23D-06 DEPred=-3.54D-06 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-02 DXNew= 8.4853D-01 9.1747D-02 Trust test= 9.13D-01 RLast= 3.06D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00251 0.00309 0.00364 0.01499 Eigenvalues --- 0.03232 0.04048 0.04913 0.05362 0.05429 Eigenvalues --- 0.05449 0.05545 0.05552 0.05600 0.06701 Eigenvalues --- 0.06727 0.08878 0.12481 0.14547 0.15689 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16084 0.16091 0.16643 0.16984 Eigenvalues --- 0.23445 0.26679 0.28615 0.28962 0.30705 Eigenvalues --- 0.31961 0.32009 0.32099 0.32163 0.32166 Eigenvalues --- 0.32178 0.32240 0.32242 0.32273 0.32987 Eigenvalues --- 0.33366 0.35018 0.58048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.14636678D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91944 0.09196 -0.01141 Iteration 1 RMS(Cart)= 0.00085786 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 3.04D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88368 -0.00002 0.00000 -0.00010 -0.00009 2.88359 R2 2.06327 -0.00003 0.00001 -0.00007 -0.00006 2.06321 R3 2.06353 -0.00005 0.00001 -0.00013 -0.00012 2.06341 R4 2.06353 -0.00005 0.00001 -0.00013 -0.00012 2.06341 R5 2.88461 -0.00007 -0.00001 -0.00021 -0.00022 2.88438 R6 2.06824 -0.00004 0.00000 -0.00008 -0.00008 2.06815 R7 2.06824 -0.00004 0.00000 -0.00008 -0.00008 2.06815 R8 2.88074 0.00001 0.00004 -0.00007 -0.00004 2.88070 R9 2.88074 0.00001 0.00004 -0.00007 -0.00004 2.88070 R10 2.72358 0.00011 -0.00017 0.00071 0.00054 2.72411 R11 2.06381 -0.00006 -0.00001 -0.00009 -0.00010 2.06371 R12 2.06415 -0.00001 0.00001 -0.00005 -0.00003 2.06412 R13 2.06836 -0.00003 0.00001 -0.00009 -0.00008 2.06828 R14 2.06381 -0.00006 -0.00001 -0.00009 -0.00010 2.06371 R15 2.06836 -0.00003 0.00001 -0.00009 -0.00008 2.06828 R16 2.06415 -0.00001 0.00001 -0.00005 -0.00003 2.06412 R17 1.82753 -0.00007 0.00002 -0.00016 -0.00014 1.82739 A1 1.92384 0.00003 0.00000 0.00017 0.00017 1.92400 A2 1.95042 0.00001 -0.00002 0.00010 0.00007 1.95050 A3 1.95042 0.00001 -0.00002 0.00010 0.00007 1.95050 A4 1.87464 -0.00002 0.00003 -0.00018 -0.00015 1.87449 A5 1.87464 -0.00002 0.00003 -0.00018 -0.00015 1.87449 A6 1.88658 -0.00001 -0.00001 -0.00002 -0.00003 1.88655 A7 2.01201 -0.00007 -0.00004 -0.00026 -0.00030 2.01171 A8 1.92055 0.00000 -0.00001 -0.00009 -0.00010 1.92045 A9 1.92055 0.00000 -0.00001 -0.00009 -0.00010 1.92045 A10 1.87171 0.00005 0.00002 0.00031 0.00033 1.87204 A11 1.87171 0.00005 0.00002 0.00031 0.00033 1.87204 A12 1.86057 -0.00002 0.00002 -0.00016 -0.00014 1.86043 A13 1.95296 0.00000 -0.00003 0.00020 0.00017 1.95313 A14 1.95296 0.00000 -0.00003 0.00020 0.00017 1.95313 A15 1.80485 0.00002 0.00008 -0.00010 -0.00002 1.80482 A16 1.93358 0.00003 -0.00007 0.00043 0.00036 1.93394 A17 1.90729 -0.00003 0.00003 -0.00040 -0.00037 1.90692 A18 1.90729 -0.00003 0.00003 -0.00040 -0.00037 1.90692 A19 1.94748 0.00003 -0.00003 0.00019 0.00016 1.94764 A20 1.92191 0.00008 0.00006 0.00033 0.00039 1.92229 A21 1.92291 0.00002 -0.00005 0.00024 0.00019 1.92309 A22 1.90161 -0.00005 0.00002 -0.00029 -0.00028 1.90134 A23 1.87814 -0.00004 0.00004 -0.00034 -0.00030 1.87784 A24 1.89037 -0.00005 -0.00003 -0.00016 -0.00018 1.89018 A25 1.94748 0.00003 -0.00003 0.00019 0.00016 1.94764 A26 1.92291 0.00002 -0.00005 0.00024 0.00019 1.92309 A27 1.92191 0.00008 0.00006 0.00033 0.00039 1.92229 A28 1.87814 -0.00004 0.00004 -0.00034 -0.00030 1.87784 A29 1.90161 -0.00005 0.00002 -0.00029 -0.00028 1.90134 A30 1.89037 -0.00005 -0.00003 -0.00016 -0.00018 1.89018 A31 1.88060 -0.00003 0.00011 -0.00047 -0.00036 1.88024 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02259 0.00001 -0.00001 0.00015 0.00015 -1.02244 D3 1.02259 -0.00001 0.00001 -0.00015 -0.00015 1.02244 D4 -1.05835 0.00000 0.00002 -0.00005 -0.00003 -1.05838 D5 1.06066 0.00001 0.00002 0.00010 0.00011 1.06077 D6 3.10583 -0.00001 0.00003 -0.00020 -0.00018 3.10566 D7 1.05835 0.00000 -0.00002 0.00005 0.00003 1.05838 D8 -3.10583 0.00001 -0.00003 0.00020 0.00018 -3.10566 D9 -1.06066 -0.00001 -0.00002 -0.00010 -0.00011 -1.06077 D10 1.09094 0.00002 -0.00007 0.00044 0.00037 1.09131 D11 -1.09094 -0.00002 0.00007 -0.00044 -0.00037 -1.09131 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05427 0.00003 -0.00005 0.00049 0.00045 -1.05383 D14 3.04704 -0.00001 0.00009 -0.00038 -0.00029 3.04675 D15 0.99638 0.00001 0.00002 0.00006 0.00008 0.99646 D16 -3.04704 0.00001 -0.00009 0.00038 0.00029 -3.04675 D17 1.05427 -0.00003 0.00005 -0.00049 -0.00045 1.05383 D18 -0.99638 -0.00001 -0.00002 -0.00006 -0.00008 -0.99646 D19 -1.16456 0.00000 0.00077 0.00052 0.00129 -1.16327 D20 0.94946 0.00000 0.00081 0.00050 0.00131 0.95076 D21 3.03351 0.00001 0.00078 0.00066 0.00144 3.03495 D22 1.02800 0.00002 0.00066 0.00126 0.00191 1.02992 D23 -3.14117 0.00002 0.00070 0.00124 0.00193 -3.13923 D24 -1.05711 0.00003 0.00067 0.00140 0.00207 -1.05504 D25 3.13043 -0.00001 0.00068 0.00076 0.00144 3.13187 D26 -1.03875 -0.00001 0.00071 0.00075 0.00146 -1.03729 D27 1.04531 0.00000 0.00069 0.00091 0.00159 1.04690 D28 1.16456 0.00000 -0.00077 -0.00052 -0.00129 1.16327 D29 -3.03351 -0.00001 -0.00078 -0.00066 -0.00144 -3.03495 D30 -0.94946 0.00000 -0.00081 -0.00050 -0.00131 -0.95076 D31 -1.02800 -0.00002 -0.00066 -0.00126 -0.00191 -1.02992 D32 1.05711 -0.00003 -0.00067 -0.00140 -0.00207 1.05504 D33 3.14117 -0.00002 -0.00070 -0.00124 -0.00193 3.13923 D34 -3.13043 0.00001 -0.00068 -0.00076 -0.00144 -3.13187 D35 -1.04531 0.00000 -0.00069 -0.00091 -0.00159 -1.04690 D36 1.03875 0.00001 -0.00071 -0.00075 -0.00146 1.03729 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.05921 0.00000 0.00002 -0.00001 0.00001 -1.05920 D39 1.05921 0.00000 -0.00002 0.00001 -0.00001 1.05920 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.003145 0.001800 NO RMS Displacement 0.000858 0.001200 YES Predicted change in Energy=-3.432743D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018797 0.000000 0.007881 2 6 0 0.025613 0.000000 1.533796 3 6 0 1.408881 0.000000 2.179020 4 6 0 2.200115 1.254841 1.828129 5 1 0 2.449240 1.288778 0.765398 6 1 0 1.624616 2.146690 2.085993 7 1 0 3.139658 1.278050 2.389045 8 6 0 2.200115 -1.254841 1.828129 9 1 0 2.449240 -1.288778 0.765398 10 1 0 3.139658 -1.278050 2.389045 11 1 0 1.624616 -2.146690 2.085993 12 8 0 1.119069 0.000000 3.591127 13 1 0 1.962140 0.000000 4.064773 14 1 0 -0.508690 0.877448 1.911102 15 1 0 -0.508690 -0.877448 1.911102 16 1 0 -1.007285 0.000000 -0.365204 17 1 0 0.514203 0.883886 -0.399042 18 1 0 0.514203 -0.883886 -0.399042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525930 0.000000 3 C 2.578019 1.526351 0.000000 4 C 3.105814 2.527789 1.524402 0.000000 5 H 2.853391 2.850501 2.177527 1.092068 0.000000 6 H 3.391974 2.733132 2.159508 1.092286 1.777635 7 H 4.128332 3.473059 2.161738 1.094489 1.764375 8 C 3.105814 2.527789 1.524402 2.509681 2.767934 9 H 2.853391 2.850501 2.177527 2.767934 2.577557 10 H 4.128332 3.473059 2.161738 2.759149 3.114725 11 H 3.391974 2.733132 2.159508 3.459495 3.771793 12 O 3.748366 2.329861 1.441539 2.418976 3.378616 13 H 4.498329 3.186846 1.965238 2.575623 3.575485 14 H 2.161113 1.094420 2.125741 2.736227 3.198622 15 H 2.161113 1.094420 2.125741 3.448357 3.841162 16 H 1.091804 2.161731 3.508694 4.083228 3.858339 17 H 1.091910 2.180788 2.868468 2.817836 2.294391 18 H 1.091910 2.180788 2.868468 3.518060 3.133809 6 7 8 9 10 6 H 0.000000 7 H 1.772492 0.000000 8 C 3.459495 2.759149 0.000000 9 H 3.771793 3.114725 1.092068 0.000000 10 H 3.757132 2.556100 1.094489 1.764375 0.000000 11 H 4.293381 3.757132 1.092286 1.777635 1.772492 12 O 2.670072 2.676041 2.418976 3.378616 2.676041 13 H 2.939009 2.414130 2.575623 3.575485 2.414130 14 H 2.488485 3.701264 3.448357 3.841162 4.264393 15 H 3.704996 4.264393 2.736227 3.198622 3.701264 16 H 4.188502 5.139692 4.083228 3.858339 5.139692 17 H 3.000516 3.849910 3.518060 3.133809 4.397773 18 H 4.073427 4.397773 2.817836 2.294391 3.849910 11 12 13 14 15 11 H 0.000000 12 O 2.670072 0.000000 13 H 2.939009 0.967012 0.000000 14 H 3.704996 2.498399 3.393113 0.000000 15 H 2.488485 2.498399 3.393113 1.754896 0.000000 16 H 4.188502 4.491540 5.333122 2.489996 2.489996 17 H 4.073427 4.131412 4.775293 2.526484 3.079833 18 H 3.000516 4.131412 4.775293 3.079833 2.526484 16 17 18 16 H 0.000000 17 H 1.759922 0.000000 18 H 1.759922 1.767771 0.000000 Stoichiometry C5H12O Framework group CS[SG(C3H2O),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.936724 -0.919217 0.000000 2 6 0 1.133260 0.378053 0.000000 3 6 0 -0.383251 0.205015 0.000000 4 6 0 -0.874349 -0.507725 1.254841 5 1 0 -0.531196 -1.543923 1.288778 6 1 0 -0.518535 0.012938 2.146690 7 1 0 -1.968515 -0.520683 1.278050 8 6 0 -0.874349 -0.507725 -1.254841 9 1 0 -0.531196 -1.543923 -1.288778 10 1 0 -1.968515 -0.520683 -1.278050 11 1 0 -0.518535 0.012938 -2.146690 12 8 0 -0.874349 1.560323 0.000000 13 1 0 -1.840655 1.523398 0.000000 14 1 0 1.391517 0.979004 0.877448 15 1 0 1.391517 0.979004 -0.877448 16 1 0 3.006477 -0.700898 0.000000 17 1 0 1.727107 -1.525084 0.883886 18 1 0 1.727107 -1.525084 -0.883886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4470949 2.5760941 2.5754293 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 153 symmetry adapted cartesian basis functions of A' symmetry. There are 93 symmetry adapted cartesian basis functions of A" symmetry. There are 143 symmetry adapted basis functions of A' symmetry. There are 91 symmetry adapted basis functions of A" symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.2193186993 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 3.45D-05 NBF= 143 91 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 143 91 Initial guess from the checkpoint file: "/scratch/webmo-5066/567430/Gau-19904.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000013 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (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") 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(RHF) = -271.272481566 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0008 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 234 NBasis= 234 NAE= 25 NBE= 25 NFC= 6 NFV= 0 NROrb= 228 NOA= 19 NOB= 19 NVA= 209 NVB= 209 **** Warning!!: The largest alpha MO coefficient is 0.56166001D+02 Disk-based method using ON**2 memory for 19 occupieds at a time. Estimated scratch disk usage= 338511876 words. Actual scratch disk usage= 316213252 words. JobTyp=1 Pass 1: I= 7 to 25 NPSUse= 4 ParTrn=T ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3952698726D-01 E2= -0.1221560342D+00 alpha-beta T2 = 0.2383357939D+00 E2= -0.7798038870D+00 beta-beta T2 = 0.3952698726D-01 E2= -0.1221560342D+00 ANorm= 0.1147776010D+01 E2 = -0.1024115955D+01 EUMP2 = -0.27229659752168D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.98D-03 Max=3.62D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.04D-04 Max=8.28D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.20D-04 Max=2.74D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.08D-05 Max=6.55D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.16D-05 Max=2.60D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.20D-06 Max=7.08D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.60D-06 Max=1.74D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.19D-07 Max=3.13D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.02D-07 Max=9.26D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.36D-08 Max=2.38D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.82D-09 Max=6.47D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.82D-09 Max=2.12D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.60D-10 Max=2.93D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.93D-11 Max=1.52D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=2.48D-11 Max=2.42D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 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 0.000001061 0.000000000 -0.000007441 2 6 0.000045855 0.000000000 0.000052970 3 6 -0.000037838 0.000000000 -0.000073474 4 6 -0.000014818 -0.000040881 0.000007372 5 1 0.000003879 0.000010071 0.000010531 6 1 0.000006773 0.000001618 -0.000003786 7 1 0.000002658 0.000002553 -0.000000752 8 6 -0.000014818 0.000040881 0.000007372 9 1 0.000003879 -0.000010071 0.000010531 10 1 0.000002658 -0.000002553 -0.000000752 11 1 0.000006773 -0.000001618 -0.000003786 12 8 0.000011317 0.000000000 0.000023342 13 1 0.000008068 0.000000000 0.000012007 14 1 -0.000006824 -0.000009922 -0.000011832 15 1 -0.000006824 0.000009922 -0.000011832 16 1 0.000001282 0.000000000 -0.000007687 17 1 -0.000006541 -0.000007510 -0.000001392 18 1 -0.000006541 0.000007510 -0.000001392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073474 RMS 0.000018262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030730 RMS 0.000008874 Search for a local minimum. Step number 6 out of a maximum of 97 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= -3.81D-07 DEPred=-3.43D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.14D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00251 0.00309 0.00368 0.01499 Eigenvalues --- 0.03233 0.04128 0.04889 0.05355 0.05426 Eigenvalues --- 0.05438 0.05543 0.05578 0.05597 0.06350 Eigenvalues --- 0.06703 0.08429 0.12480 0.14660 0.15051 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16019 0.16088 0.16108 0.16549 0.17066 Eigenvalues --- 0.23693 0.26301 0.28615 0.29183 0.30620 Eigenvalues --- 0.31908 0.31961 0.32091 0.32166 0.32172 Eigenvalues --- 0.32178 0.32232 0.32242 0.32273 0.32974 Eigenvalues --- 0.33092 0.34925 0.58660 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.78616427D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15604 -0.14232 -0.02302 0.00930 Iteration 1 RMS(Cart)= 0.00011849 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.98D-11 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88359 0.00002 -0.00001 0.00007 0.00006 2.88365 R2 2.06321 0.00000 -0.00003 0.00003 0.00001 2.06322 R3 2.06341 -0.00001 -0.00004 0.00001 -0.00003 2.06338 R4 2.06341 -0.00001 -0.00004 0.00001 -0.00003 2.06338 R5 2.88438 -0.00002 -0.00003 -0.00011 -0.00014 2.88425 R6 2.06815 -0.00001 -0.00003 -0.00001 -0.00003 2.06812 R7 2.06815 -0.00001 -0.00003 -0.00001 -0.00003 2.06812 R8 2.88070 -0.00003 0.00000 -0.00012 -0.00012 2.88058 R9 2.88070 -0.00003 0.00000 -0.00012 -0.00012 2.88058 R10 2.72411 0.00003 0.00007 0.00009 0.00016 2.72427 R11 2.06371 -0.00001 -0.00003 0.00001 -0.00002 2.06369 R12 2.06412 0.00000 -0.00002 0.00001 -0.00001 2.06411 R13 2.06828 0.00000 -0.00002 0.00003 0.00000 2.06829 R14 2.06371 -0.00001 -0.00003 0.00001 -0.00002 2.06369 R15 2.06828 0.00000 -0.00002 0.00003 0.00000 2.06829 R16 2.06412 0.00000 -0.00002 0.00001 -0.00001 2.06411 R17 1.82739 0.00001 -0.00002 0.00003 0.00001 1.82740 A1 1.92400 0.00001 0.00002 0.00004 0.00006 1.92407 A2 1.95050 0.00000 0.00003 0.00001 0.00003 1.95053 A3 1.95050 0.00000 0.00003 0.00001 0.00003 1.95053 A4 1.87449 -0.00001 -0.00004 -0.00002 -0.00006 1.87443 A5 1.87449 -0.00001 -0.00004 -0.00002 -0.00006 1.87443 A6 1.88655 0.00000 0.00000 -0.00002 -0.00002 1.88653 A7 2.01171 0.00001 -0.00001 0.00001 0.00000 2.01171 A8 1.92045 -0.00001 -0.00003 -0.00006 -0.00009 1.92036 A9 1.92045 -0.00001 -0.00003 -0.00006 -0.00009 1.92036 A10 1.87204 0.00001 0.00006 0.00007 0.00013 1.87216 A11 1.87204 0.00001 0.00006 0.00007 0.00013 1.87216 A12 1.86043 0.00000 -0.00004 -0.00002 -0.00006 1.86036 A13 1.95313 0.00001 0.00005 0.00005 0.00010 1.95323 A14 1.95313 0.00001 0.00005 0.00005 0.00010 1.95323 A15 1.80482 0.00001 -0.00002 0.00015 0.00013 1.80495 A16 1.93394 -0.00001 0.00005 -0.00013 -0.00008 1.93386 A17 1.90692 -0.00001 -0.00007 -0.00005 -0.00012 1.90680 A18 1.90692 -0.00001 -0.00007 -0.00005 -0.00012 1.90680 A19 1.94764 0.00002 0.00005 0.00008 0.00013 1.94777 A20 1.92229 0.00001 0.00006 0.00000 0.00006 1.92235 A21 1.92309 0.00000 0.00004 -0.00003 0.00000 1.92309 A22 1.90134 -0.00001 -0.00005 -0.00002 -0.00008 1.90126 A23 1.87784 -0.00001 -0.00006 -0.00001 -0.00008 1.87776 A24 1.89018 0.00000 -0.00003 -0.00001 -0.00005 1.89014 A25 1.94764 0.00002 0.00005 0.00008 0.00013 1.94777 A26 1.92309 0.00000 0.00004 -0.00003 0.00000 1.92309 A27 1.92229 0.00001 0.00006 0.00000 0.00006 1.92235 A28 1.87784 -0.00001 -0.00006 -0.00001 -0.00008 1.87776 A29 1.90134 -0.00001 -0.00005 -0.00002 -0.00008 1.90126 A30 1.89018 0.00000 -0.00003 -0.00001 -0.00005 1.89014 A31 1.88024 0.00001 -0.00005 0.00010 0.00004 1.88028 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02244 0.00001 0.00005 0.00005 0.00009 -1.02235 D3 1.02244 -0.00001 -0.00005 -0.00005 -0.00009 1.02235 D4 -1.05838 0.00000 -0.00002 0.00001 -0.00001 -1.05839 D5 1.06077 0.00001 0.00003 0.00005 0.00009 1.06086 D6 3.10566 -0.00001 -0.00006 -0.00004 -0.00010 3.10555 D7 1.05838 0.00000 0.00002 -0.00001 0.00001 1.05839 D8 -3.10566 0.00001 0.00006 0.00004 0.00010 -3.10555 D9 -1.06077 -0.00001 -0.00003 -0.00005 -0.00009 -1.06086 D10 1.09131 0.00000 0.00008 -0.00005 0.00003 1.09133 D11 -1.09131 0.00000 -0.00008 0.00005 -0.00003 -1.09133 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05383 0.00000 0.00008 -0.00003 0.00005 -1.05378 D14 3.04675 0.00000 -0.00007 0.00007 0.00000 3.04674 D15 0.99646 0.00000 0.00000 0.00002 0.00002 0.99648 D16 -3.04675 0.00000 0.00007 -0.00007 0.00000 -3.04674 D17 1.05383 0.00000 -0.00008 0.00003 -0.00005 1.05378 D18 -0.99646 0.00000 0.00000 -0.00002 -0.00002 -0.99648 D19 -1.16327 0.00000 -0.00004 0.00007 0.00003 -1.16324 D20 0.95076 0.00000 -0.00003 0.00009 0.00006 0.95082 D21 3.03495 0.00000 -0.00002 0.00005 0.00004 3.03499 D22 1.02992 0.00001 0.00011 0.00007 0.00018 1.03010 D23 -3.13923 0.00001 0.00012 0.00009 0.00021 -3.13903 D24 -1.05504 0.00001 0.00013 0.00005 0.00019 -1.05486 D25 3.13187 -0.00001 0.00000 -0.00011 -0.00011 3.13176 D26 -1.03729 -0.00001 0.00001 -0.00009 -0.00008 -1.03736 D27 1.04690 -0.00001 0.00003 -0.00012 -0.00010 1.04681 D28 1.16327 0.00000 0.00004 -0.00007 -0.00003 1.16324 D29 -3.03495 0.00000 0.00002 -0.00005 -0.00004 -3.03499 D30 -0.95076 0.00000 0.00003 -0.00009 -0.00006 -0.95082 D31 -1.02992 -0.00001 -0.00011 -0.00007 -0.00018 -1.03010 D32 1.05504 -0.00001 -0.00013 -0.00005 -0.00019 1.05486 D33 3.13923 -0.00001 -0.00012 -0.00009 -0.00021 3.13903 D34 -3.13187 0.00001 0.00000 0.00011 0.00011 -3.13176 D35 -1.04690 0.00001 -0.00003 0.00012 0.00010 -1.04681 D36 1.03729 0.00001 -0.00001 0.00009 0.00008 1.03736 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.05920 0.00001 0.00001 0.00011 0.00013 -1.05908 D39 1.05920 -0.00001 -0.00001 -0.00011 -0.00013 1.05908 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000384 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-2.653828D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5259 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0918 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5264 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0944 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0944 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5244 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5244 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4415 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0921 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0923 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0945 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0921 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0945 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0923 -DE/DX = 0.0 ! ! R17 R(12,13) 0.967 -DE/DX = 0.0 ! ! A1 A(2,1,16) 110.2373 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.7551 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.7551 -DE/DX = 0.0 ! ! A4 A(16,1,17) 107.4004 -DE/DX = 0.0 ! ! A5 A(16,1,18) 107.4004 -DE/DX = 0.0 ! ! A6 A(17,1,18) 108.0914 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.2626 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.0335 -DE/DX = 0.0 ! ! A9 A(1,2,15) 110.0335 -DE/DX = 0.0 ! ! A10 A(3,2,14) 107.2598 -DE/DX = 0.0 ! ! A11 A(3,2,15) 107.2598 -DE/DX = 0.0 ! ! A12 A(14,2,15) 106.5946 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.9061 -DE/DX = 0.0 ! ! A14 A(2,3,8) 111.9061 -DE/DX = 0.0 ! ! A15 A(2,3,12) 103.4086 -DE/DX = 0.0 ! ! A16 A(4,3,8) 110.8066 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.2587 -DE/DX = 0.0 ! ! A18 A(8,3,12) 109.2587 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5915 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.1392 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.1851 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.9385 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.592 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.2995 -DE/DX = 0.0 ! ! A25 A(3,8,9) 111.5915 -DE/DX = 0.0 ! ! A26 A(3,8,10) 110.1851 -DE/DX = 0.0 ! ! A27 A(3,8,11) 110.1392 -DE/DX = 0.0 ! ! A28 A(9,8,10) 107.592 -DE/DX = 0.0 ! ! A29 A(9,8,11) 108.9385 -DE/DX = 0.0 ! ! A30 A(10,8,11) 108.2995 -DE/DX = 0.0 ! ! A31 A(3,12,13) 107.7297 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(16,1,2,14) -58.5816 -DE/DX = 0.0 ! ! D3 D(16,1,2,15) 58.5816 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) -60.6406 -DE/DX = 0.0 ! ! D5 D(17,1,2,14) 60.7778 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) 177.941 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) 60.6406 -DE/DX = 0.0 ! ! D8 D(18,1,2,14) -177.941 -DE/DX = 0.0 ! ! D9 D(18,1,2,15) -60.7778 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 62.5272 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -62.5272 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D13 D(14,2,3,4) -60.3798 -DE/DX = 0.0 ! ! D14 D(14,2,3,8) 174.5657 -DE/DX = 0.0 ! ! D15 D(14,2,3,12) 57.093 -DE/DX = 0.0 ! ! D16 D(15,2,3,4) -174.5657 -DE/DX = 0.0 ! ! D17 D(15,2,3,8) 60.3798 -DE/DX = 0.0 ! ! D18 D(15,2,3,12) -57.093 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -66.6504 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) 54.4748 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 173.8901 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 59.0099 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) -179.8649 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -60.4496 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) 179.4426 -DE/DX = 0.0 ! ! D26 D(12,3,4,6) -59.4322 -DE/DX = 0.0 ! ! D27 D(12,3,4,7) 59.9831 -DE/DX = 0.0 ! ! D28 D(2,3,8,9) 66.6504 -DE/DX = 0.0 ! ! D29 D(2,3,8,10) -173.8901 -DE/DX = 0.0 ! ! D30 D(2,3,8,11) -54.4748 -DE/DX = 0.0 ! ! D31 D(4,3,8,9) -59.0099 -DE/DX = 0.0 ! ! D32 D(4,3,8,10) 60.4496 -DE/DX = 0.0 ! ! D33 D(4,3,8,11) 179.8649 -DE/DX = 0.0 ! ! D34 D(12,3,8,9) -179.4426 -DE/DX = 0.0 ! ! D35 D(12,3,8,10) -59.9831 -DE/DX = 0.0 ! ! D36 D(12,3,8,11) 59.4322 -DE/DX = 0.0 ! ! D37 D(2,3,12,13) 180.0 -DE/DX = 0.0 ! ! D38 D(4,3,12,13) -60.6878 -DE/DX = 0.0 ! ! D39 D(8,3,12,13) 60.6878 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018797 0.000000 0.007881 2 6 0 0.025613 0.000000 1.533796 3 6 0 1.408881 0.000000 2.179020 4 6 0 2.200115 1.254841 1.828129 5 1 0 2.449240 1.288778 0.765398 6 1 0 1.624616 2.146690 2.085993 7 1 0 3.139658 1.278050 2.389045 8 6 0 2.200115 -1.254841 1.828129 9 1 0 2.449240 -1.288778 0.765398 10 1 0 3.139658 -1.278050 2.389045 11 1 0 1.624616 -2.146690 2.085993 12 8 0 1.119069 0.000000 3.591127 13 1 0 1.962140 0.000000 4.064773 14 1 0 -0.508690 0.877448 1.911102 15 1 0 -0.508690 -0.877448 1.911102 16 1 0 -1.007285 0.000000 -0.365204 17 1 0 0.514203 0.883886 -0.399042 18 1 0 0.514203 -0.883886 -0.399042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525930 0.000000 3 C 2.578019 1.526351 0.000000 4 C 3.105814 2.527789 1.524402 0.000000 5 H 2.853391 2.850501 2.177527 1.092068 0.000000 6 H 3.391974 2.733132 2.159508 1.092286 1.777635 7 H 4.128332 3.473059 2.161738 1.094489 1.764375 8 C 3.105814 2.527789 1.524402 2.509681 2.767934 9 H 2.853391 2.850501 2.177527 2.767934 2.577557 10 H 4.128332 3.473059 2.161738 2.759149 3.114725 11 H 3.391974 2.733132 2.159508 3.459495 3.771793 12 O 3.748366 2.329861 1.441539 2.418976 3.378616 13 H 4.498329 3.186846 1.965238 2.575623 3.575485 14 H 2.161113 1.094420 2.125741 2.736227 3.198622 15 H 2.161113 1.094420 2.125741 3.448357 3.841162 16 H 1.091804 2.161731 3.508694 4.083228 3.858339 17 H 1.091910 2.180788 2.868468 2.817836 2.294391 18 H 1.091910 2.180788 2.868468 3.518060 3.133809 6 7 8 9 10 6 H 0.000000 7 H 1.772492 0.000000 8 C 3.459495 2.759149 0.000000 9 H 3.771793 3.114725 1.092068 0.000000 10 H 3.757132 2.556100 1.094489 1.764375 0.000000 11 H 4.293381 3.757132 1.092286 1.777635 1.772492 12 O 2.670072 2.676041 2.418976 3.378616 2.676041 13 H 2.939009 2.414130 2.575623 3.575485 2.414130 14 H 2.488485 3.701264 3.448357 3.841162 4.264393 15 H 3.704996 4.264393 2.736227 3.198622 3.701264 16 H 4.188502 5.139692 4.083228 3.858339 5.139692 17 H 3.000516 3.849910 3.518060 3.133809 4.397773 18 H 4.073427 4.397773 2.817836 2.294391 3.849910 11 12 13 14 15 11 H 0.000000 12 O 2.670072 0.000000 13 H 2.939009 0.967012 0.000000 14 H 3.704996 2.498399 3.393113 0.000000 15 H 2.488485 2.498399 3.393113 1.754896 0.000000 16 H 4.188502 4.491540 5.333122 2.489996 2.489996 17 H 4.073427 4.131412 4.775293 2.526484 3.079833 18 H 3.000516 4.131412 4.775293 3.079833 2.526484 16 17 18 16 H 0.000000 17 H 1.759922 0.000000 18 H 1.759922 1.767771 0.000000 Stoichiometry C5H12O Framework group CS[SG(C3H2O),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.936724 -0.919217 0.000000 2 6 0 1.133260 0.378053 0.000000 3 6 0 -0.383251 0.205015 0.000000 4 6 0 -0.874349 -0.507725 1.254841 5 1 0 -0.531196 -1.543923 1.288778 6 1 0 -0.518535 0.012938 2.146690 7 1 0 -1.968515 -0.520683 1.278050 8 6 0 -0.874349 -0.507725 -1.254841 9 1 0 -0.531196 -1.543923 -1.288778 10 1 0 -1.968515 -0.520683 -1.278050 11 1 0 -0.518535 0.012938 -2.146690 12 8 0 -0.874349 1.560323 0.000000 13 1 0 -1.840655 1.523398 0.000000 14 1 0 1.391517 0.979004 0.877448 15 1 0 1.391517 0.979004 -0.877448 16 1 0 3.006477 -0.700898 0.000000 17 1 0 1.727107 -1.525084 0.883886 18 1 0 1.727107 -1.525084 -0.883886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4470949 2.5760941 2.5754293 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.54870 -11.28136 -11.21433 -11.21431 -11.21346 Alpha occ. eigenvalues -- -11.21281 -1.35379 -1.07937 -0.99229 -0.94163 Alpha occ. eigenvalues -- -0.87446 -0.74927 -0.66499 -0.63805 -0.63211 Alpha occ. eigenvalues -- -0.58696 -0.57817 -0.54185 -0.53363 -0.50939 Alpha occ. eigenvalues -- -0.50721 -0.49950 -0.48148 -0.44964 -0.43217 Alpha virt. eigenvalues -- 0.06716 0.07800 0.08569 0.09157 0.11250 Alpha virt. eigenvalues -- 0.11823 0.11946 0.12140 0.12186 0.15012 Alpha virt. eigenvalues -- 0.15524 0.15681 0.16055 0.16856 0.17972 Alpha virt. eigenvalues -- 0.19867 0.21125 0.21387 0.22549 0.28115 Alpha virt. eigenvalues -- 0.30459 0.30816 0.31208 0.32374 0.32498 Alpha virt. eigenvalues -- 0.33727 0.33771 0.35481 0.36605 0.37401 Alpha virt. eigenvalues -- 0.37427 0.39200 0.39448 0.41178 0.41903 Alpha virt. eigenvalues -- 0.41952 0.44171 0.45319 0.46949 0.48171 Alpha virt. eigenvalues -- 0.52960 0.53459 0.54678 0.54909 0.59284 Alpha virt. eigenvalues -- 0.61914 0.62591 0.64900 0.65274 0.68404 Alpha virt. eigenvalues -- 0.71531 0.74547 0.75803 0.77382 0.78647 Alpha virt. eigenvalues -- 0.79144 0.81216 0.81649 0.82113 0.82744 Alpha virt. eigenvalues -- 0.84921 0.85441 0.87283 0.88441 0.92081 Alpha virt. eigenvalues -- 0.92672 0.93457 0.95673 0.97231 0.97812 Alpha virt. eigenvalues -- 1.02437 1.05131 1.05924 1.07466 1.11140 Alpha virt. eigenvalues -- 1.16654 1.17190 1.19863 1.23155 1.26383 Alpha virt. eigenvalues -- 1.27525 1.29273 1.30355 1.36644 1.36958 Alpha virt. eigenvalues -- 1.39944 1.40500 1.42114 1.44764 1.45710 Alpha virt. eigenvalues -- 1.47716 1.48575 1.50164 1.52238 1.56187 Alpha virt. eigenvalues -- 1.59110 1.64278 1.67302 1.71086 1.72675 Alpha virt. eigenvalues -- 1.73829 1.76391 1.76889 1.78587 1.81673 Alpha virt. eigenvalues -- 1.91074 1.96995 1.99643 2.03267 2.06841 Alpha virt. eigenvalues -- 2.09591 2.12812 2.13484 2.15466 2.17879 Alpha virt. eigenvalues -- 2.19251 2.19680 2.29118 2.35850 2.37573 Alpha virt. eigenvalues -- 2.40500 2.44938 2.47961 2.51160 2.54337 Alpha virt. eigenvalues -- 2.55666 2.59607 2.60221 2.63033 2.65872 Alpha virt. eigenvalues -- 2.66589 2.69457 2.69763 2.70241 2.71474 Alpha virt. eigenvalues -- 2.71961 2.73514 2.73910 2.76484 2.78957 Alpha virt. eigenvalues -- 2.82350 2.83397 2.96641 2.98158 3.02397 Alpha virt. eigenvalues -- 3.03096 3.05628 3.06853 3.11031 3.14946 Alpha virt. eigenvalues -- 3.18396 3.23033 3.24609 3.26326 3.35678 Alpha virt. eigenvalues -- 3.36724 3.50448 3.60885 3.62113 3.65440 Alpha virt. eigenvalues -- 3.65925 3.68097 3.68098 3.74557 3.75563 Alpha virt. eigenvalues -- 3.78804 3.78823 3.80376 3.87061 3.93189 Alpha virt. eigenvalues -- 3.95092 3.95825 3.97499 3.98576 4.04555 Alpha virt. eigenvalues -- 4.05257 4.08422 4.10057 4.14817 4.18925 Alpha virt. eigenvalues -- 4.19326 4.24814 4.29616 4.34333 4.56532 Alpha virt. eigenvalues -- 4.60344 4.62099 4.65346 4.67745 4.68947 Alpha virt. eigenvalues -- 4.70395 4.72140 4.89346 4.95904 5.03066 Alpha virt. eigenvalues -- 5.73998 6.02530 6.40888 7.47620 7.60881 Alpha virt. eigenvalues -- 7.64680 7.76072 7.91738 24.97066 25.11733 Alpha virt. eigenvalues -- 25.19508 25.21620 25.21972 51.74363 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.205486 0.075878 -0.090123 0.007154 0.008578 -0.001378 2 C 0.075878 5.572248 0.073409 -0.087907 -0.013777 -0.013320 3 C -0.090123 0.073409 5.075221 0.098084 -0.041524 -0.011525 4 C 0.007154 -0.087907 0.098084 5.289207 0.447378 0.413776 5 H 0.008578 -0.013777 -0.041524 0.447378 0.545548 -0.028773 6 H -0.001378 -0.013320 -0.011525 0.413776 -0.028773 0.523089 7 H -0.000926 0.023937 -0.004637 0.406712 -0.030588 -0.025355 8 C 0.007154 -0.087907 0.098084 0.028200 -0.015470 0.012511 9 H 0.008578 -0.013777 -0.041524 -0.015470 0.000781 -0.000116 10 H -0.000926 0.023937 -0.004637 -0.030306 0.000590 -0.000157 11 H -0.001378 -0.013320 -0.011525 0.012511 -0.000116 -0.000286 12 O 0.026053 -0.173605 0.189007 -0.009772 0.009693 -0.006948 13 H -0.005520 0.025457 0.040977 -0.019555 -0.000303 -0.000080 14 H -0.048631 0.441551 0.003246 -0.014753 0.000487 0.000407 15 H -0.048631 0.441551 0.003246 0.006300 -0.000296 -0.000079 16 H 0.446222 -0.067697 0.017165 -0.000014 0.000167 -0.000084 17 H 0.433412 -0.038269 0.013062 -0.013079 -0.004284 0.000006 18 H 0.433412 -0.038269 0.013062 -0.001378 0.000016 0.000022 7 8 9 10 11 12 1 C -0.000926 0.007154 0.008578 -0.000926 -0.001378 0.026053 2 C 0.023937 -0.087907 -0.013777 0.023937 -0.013320 -0.173605 3 C -0.004637 0.098084 -0.041524 -0.004637 -0.011525 0.189007 4 C 0.406712 0.028200 -0.015470 -0.030306 0.012511 -0.009772 5 H -0.030588 -0.015470 0.000781 0.000590 -0.000116 0.009693 6 H -0.025355 0.012511 -0.000116 -0.000157 -0.000286 -0.006948 7 H 0.556839 -0.030306 0.000590 0.001523 -0.000157 -0.010472 8 C -0.030306 5.289207 0.447378 0.406712 0.413776 -0.009772 9 H 0.000590 0.447378 0.545548 -0.030588 -0.028773 0.009693 10 H 0.001523 0.406712 -0.030588 0.556839 -0.025355 -0.010472 11 H -0.000157 0.413776 -0.028773 -0.025355 0.523089 -0.006948 12 O -0.010472 -0.009772 0.009693 -0.010472 -0.006948 8.258066 13 H 0.001877 -0.019555 -0.000303 0.001877 -0.000080 0.278877 14 H -0.000344 0.006300 -0.000296 -0.000227 -0.000079 -0.002746 15 H -0.000227 -0.014753 0.000487 -0.000344 0.000407 -0.002746 16 H 0.000018 -0.000014 0.000167 0.000018 -0.000084 -0.000343 17 H 0.000217 -0.001378 0.000016 -0.000100 0.000022 -0.000655 18 H -0.000100 -0.013079 -0.004284 0.000217 0.000006 -0.000655 13 14 15 16 17 18 1 C -0.005520 -0.048631 -0.048631 0.446222 0.433412 0.433412 2 C 0.025457 0.441551 0.441551 -0.067697 -0.038269 -0.038269 3 C 0.040977 0.003246 0.003246 0.017165 0.013062 0.013062 4 C -0.019555 -0.014753 0.006300 -0.000014 -0.013079 -0.001378 5 H -0.000303 0.000487 -0.000296 0.000167 -0.004284 0.000016 6 H -0.000080 0.000407 -0.000079 -0.000084 0.000006 0.000022 7 H 0.001877 -0.000344 -0.000227 0.000018 0.000217 -0.000100 8 C -0.019555 0.006300 -0.014753 -0.000014 -0.001378 -0.013079 9 H -0.000303 -0.000296 0.000487 0.000167 0.000016 -0.004284 10 H 0.001877 -0.000227 -0.000344 0.000018 -0.000100 0.000217 11 H -0.000080 -0.000079 0.000407 -0.000084 0.000022 0.000006 12 O 0.278877 -0.002746 -0.002746 -0.000343 -0.000655 -0.000655 13 H 0.444448 -0.000484 -0.000484 0.000019 -0.000010 -0.000010 14 H -0.000484 0.537457 -0.032511 -0.004793 -0.005213 0.004838 15 H -0.000484 -0.032511 0.537457 -0.004793 0.004838 -0.005213 16 H 0.000019 -0.004793 -0.004793 0.547496 -0.027386 -0.027386 17 H -0.000010 -0.005213 0.004838 -0.027386 0.561976 -0.035741 18 H -0.000010 0.004838 -0.005213 -0.027386 -0.035741 0.561976 Mulliken charges: 1 1 C -0.454413 2 C -0.130121 3 C 0.580932 4 C -0.517088 5 H 0.121891 6 H 0.138289 7 H 0.111397 8 C -0.517088 9 H 0.121891 10 H 0.111397 11 H 0.138289 12 O -0.536256 13 H 0.252852 14 H 0.115790 15 H 0.115790 16 H 0.121320 17 H 0.112564 18 H 0.112564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.107966 2 C 0.101460 3 C 0.580932 4 C -0.145511 8 C -0.145511 12 O -0.283403 Electronic spatial extent (au): = 656.9935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7388 Y= -1.5627 Z= 0.0000 Tot= 1.7285 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4036 YY= -44.3804 ZZ= -40.4192 XY= -0.5134 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9975 YY= -3.9793 ZZ= -0.0182 XY= -0.5134 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.6798 YYY= -2.2095 ZZZ= 0.0000 XYY= -1.9093 XXY= 9.5039 XXZ= 0.0000 XZZ= 0.4352 YZZ= 2.6254 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -387.7719 YYYY= -254.2579 ZZZZ= -228.8813 XXXY= 26.5412 XXXZ= 0.0000 YYYX= 39.0055 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -105.1462 XXZZ= -111.2518 YYZZ= -78.8977 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 13.2929 N-N= 2.682193186993D+02 E-N=-1.170569125499D+03 KE= 2.710474263151D+02 Symmetry A' KE= 2.212772455680D+02 Symmetry A" KE= 4.977018074705D+01 B after Tr= -0.013099 0.000000 0.026390 Rot= 0.999995 0.000000 -0.003091 0.000000 Ang= -0.35 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 C,3,B7,2,A6,1,D5,0 H,8,B8,3,A7,2,D6,0 H,8,B9,3,A8,2,D7,0 H,8,B10,3,A9,2,D8,0 O,3,B11,2,A10,1,D9,0 H,12,B12,3,A11,2,D10,0 H,2,B13,1,A12,3,D11,0 H,2,B14,1,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.52593021 B2=1.5263505 B3=1.52440174 B4=1.09206788 B5=1.092286 B6=1.09448858 B7=1.52440174 B8=1.09206788 B9=1.09448858 B10=1.092286 B11=1.44153933 B12=0.96701152 B13=1.09441978 B14=1.09441978 B15=1.09180386 B16=1.09191025 B17=1.09191025 A1=115.26258107 A2=111.90607168 A3=111.5914702 A4=110.13924411 A5=110.18509958 A6=111.90607168 A7=111.5914702 A8=110.18509958 A9=110.13924411 A10=103.40863675 A11=107.72974641 A12=110.033544 A13=110.033544 A14=110.23729736 A15=111.75513343 A16=111.75513343 D1=62.52723012 D2=-66.65041199 D3=54.47476888 D4=173.8900824 D5=-62.52723012 D6=66.65041199 D7=-173.8900824 D8=-54.47476888 D9=180. D10=180. D11=121.41837159 D12=-121.41837159 D13=180. D14=-60.64059447 D15=60.64059447 1\1\GINC-COMPUTE-0-10\FOpt\RMP2-FC\6-311+G(2d,p)\C5H12O1\ZDANOVSKAIA\2 5-May-2016\0\\#N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\1. 2-me thyl-2-butanol (C5H12O)\\0,1\C,0.0299240464,0.,0.0004953128\C,0.036740 3002,0.,1.5264102982\C,1.4200088478,0.,2.1716342738\C,2.2112428965,1.2 54840645,1.8207435452\H,2.4603675248,1.2887784975,0.7580124385\H,1.635 7437916,2.1466902848,2.0786072961\H,3.1507856494,1.2780499472,2.381658 8742\C,2.2112428965,-1.254840645,1.8207435452\H,2.4603675248,-1.288778 4975,0.7580124385\H,3.1507856494,-1.2780499472,2.3816588742\H,1.635743 7916,-2.1466902848,2.0786072961\O,1.1301962573,0.,3.5837406107\H,1.973 2679677,0.,4.0573874958\H,-0.4975625173,0.8774481551,1.9037164045\H,-0 .4975625173,-0.8774481551,1.9037164045\H,-0.9961574173,0.,-0.372589788 7\H,0.5253305031,0.883885638,-0.4064280292\H,0.5253305031,-0.883885638 ,-0.4064280292\\Version=EM64L-G09RevD.01\State=1-A'\HF=-271.2724816\MP 2=-272.2965975\RMSD=5.782e-09\RMSF=1.826e-05\Dipole=0.5355205,0.,-0.34 92751\PG=CS [SG(C3H2O1),X(C2H10)]\\@ KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 36 minutes 13.9 seconds. File lengths (MBytes): RWF= 2448 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 22:31:25 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-311+G(2d,p) Freq ---------------------------------------------------------------------- 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=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/567430/Gau-19904.chk" ------------------------------ 1. 2-methyl-2-butanol (C5H12O) ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0187965615,0.,0.0078812054 C,0,0.0256128153,0.,1.5337961908 C,0,1.4088813629,0.,2.1790201664 C,0,2.2001154116,1.254840645,1.8281294378 H,0,2.4492400398,1.2887784975,0.7653983311 H,0,1.6246163067,2.1466902848,2.0859931887 H,0,3.1396581645,1.2780499472,2.3890447668 C,0,2.2001154116,-1.254840645,1.8281294378 H,0,2.4492400398,-1.2887784975,0.7653983311 H,0,3.1396581645,-1.2780499472,2.3890447668 H,0,1.6246163067,-2.1466902848,2.0859931887 O,0,1.1190687723,0.,3.5911265033 H,0,1.9621404828,0.,4.0647733884 H,0,-0.5086900022,0.8774481551,1.911102297 H,0,-0.5086900022,-0.8774481551,1.911102297 H,0,-1.0072849022,0.,-0.3652038961 H,0,0.5142030182,0.883885638,-0.3990421366 H,0,0.5142030182,-0.883885638,-0.3990421366 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5259 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0918 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0919 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0919 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5264 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0944 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.0944 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5244 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.5244 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.4415 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0921 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0923 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0945 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.0921 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0945 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.0923 calculate D2E/DX2 analytically ! ! R17 R(12,13) 0.967 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 110.2373 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 111.7551 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 111.7551 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 107.4004 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 107.4004 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 108.0914 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.2626 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 110.0335 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 110.0335 calculate D2E/DX2 analytically ! ! A10 A(3,2,14) 107.2598 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 107.2598 calculate D2E/DX2 analytically ! ! A12 A(14,2,15) 106.5946 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.9061 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 111.9061 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 103.4086 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 110.8066 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 109.2587 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 109.2587 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.5915 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 110.1392 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 110.1851 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 108.9385 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.592 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 108.2995 calculate D2E/DX2 analytically ! ! A25 A(3,8,9) 111.5915 calculate D2E/DX2 analytically ! ! A26 A(3,8,10) 110.1851 calculate D2E/DX2 analytically ! ! A27 A(3,8,11) 110.1392 calculate D2E/DX2 analytically ! ! A28 A(9,8,10) 107.592 calculate D2E/DX2 analytically ! ! A29 A(9,8,11) 108.9385 calculate D2E/DX2 analytically ! ! A30 A(10,8,11) 108.2995 calculate D2E/DX2 analytically ! ! A31 A(3,12,13) 107.7297 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,14) -58.5816 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,15) 58.5816 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) -60.6406 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,14) 60.7778 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,15) 177.941 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) 60.6406 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,14) -177.941 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,15) -60.7778 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 62.5272 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -62.5272 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 180.0 calculate D2E/DX2 analytically ! ! D13 D(14,2,3,4) -60.3798 calculate D2E/DX2 analytically ! ! D14 D(14,2,3,8) 174.5657 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,12) 57.093 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,4) -174.5657 calculate D2E/DX2 analytically ! ! D17 D(15,2,3,8) 60.3798 calculate D2E/DX2 analytically ! ! D18 D(15,2,3,12) -57.093 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -66.6504 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) 54.4748 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,7) 173.8901 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 59.0099 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,6) -179.8649 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,7) -60.4496 calculate D2E/DX2 analytically ! ! D25 D(12,3,4,5) 179.4426 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,6) -59.4322 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,7) 59.9831 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,9) 66.6504 calculate D2E/DX2 analytically ! ! D29 D(2,3,8,10) -173.8901 calculate D2E/DX2 analytically ! ! D30 D(2,3,8,11) -54.4748 calculate D2E/DX2 analytically ! ! D31 D(4,3,8,9) -59.0099 calculate D2E/DX2 analytically ! ! D32 D(4,3,8,10) 60.4496 calculate D2E/DX2 analytically ! ! D33 D(4,3,8,11) 179.8649 calculate D2E/DX2 analytically ! ! D34 D(12,3,8,9) -179.4426 calculate D2E/DX2 analytically ! ! D35 D(12,3,8,10) -59.9831 calculate D2E/DX2 analytically ! ! D36 D(12,3,8,11) 59.4322 calculate D2E/DX2 analytically ! ! D37 D(2,3,12,13) 180.0 calculate D2E/DX2 analytically ! ! D38 D(4,3,12,13) -60.6878 calculate D2E/DX2 analytically ! ! D39 D(8,3,12,13) 60.6878 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 0.018797 0.000000 0.007881 2 6 0 0.025613 0.000000 1.533796 3 6 0 1.408881 0.000000 2.179020 4 6 0 2.200115 1.254841 1.828129 5 1 0 2.449240 1.288778 0.765398 6 1 0 1.624616 2.146690 2.085993 7 1 0 3.139658 1.278050 2.389045 8 6 0 2.200115 -1.254841 1.828129 9 1 0 2.449240 -1.288778 0.765398 10 1 0 3.139658 -1.278050 2.389045 11 1 0 1.624616 -2.146690 2.085993 12 8 0 1.119069 0.000000 3.591127 13 1 0 1.962140 0.000000 4.064773 14 1 0 -0.508690 0.877448 1.911102 15 1 0 -0.508690 -0.877448 1.911102 16 1 0 -1.007285 0.000000 -0.365204 17 1 0 0.514203 0.883886 -0.399042 18 1 0 0.514203 -0.883886 -0.399042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525930 0.000000 3 C 2.578019 1.526351 0.000000 4 C 3.105814 2.527789 1.524402 0.000000 5 H 2.853391 2.850501 2.177527 1.092068 0.000000 6 H 3.391974 2.733132 2.159508 1.092286 1.777635 7 H 4.128332 3.473059 2.161738 1.094489 1.764375 8 C 3.105814 2.527789 1.524402 2.509681 2.767934 9 H 2.853391 2.850501 2.177527 2.767934 2.577557 10 H 4.128332 3.473059 2.161738 2.759149 3.114725 11 H 3.391974 2.733132 2.159508 3.459495 3.771793 12 O 3.748366 2.329861 1.441539 2.418976 3.378616 13 H 4.498329 3.186846 1.965238 2.575623 3.575485 14 H 2.161113 1.094420 2.125741 2.736227 3.198622 15 H 2.161113 1.094420 2.125741 3.448357 3.841162 16 H 1.091804 2.161731 3.508694 4.083228 3.858339 17 H 1.091910 2.180788 2.868468 2.817836 2.294391 18 H 1.091910 2.180788 2.868468 3.518060 3.133809 6 7 8 9 10 6 H 0.000000 7 H 1.772492 0.000000 8 C 3.459495 2.759149 0.000000 9 H 3.771793 3.114725 1.092068 0.000000 10 H 3.757132 2.556100 1.094489 1.764375 0.000000 11 H 4.293381 3.757132 1.092286 1.777635 1.772492 12 O 2.670072 2.676041 2.418976 3.378616 2.676041 13 H 2.939009 2.414130 2.575623 3.575485 2.414130 14 H 2.488485 3.701264 3.448357 3.841162 4.264393 15 H 3.704996 4.264393 2.736227 3.198622 3.701264 16 H 4.188502 5.139692 4.083228 3.858339 5.139692 17 H 3.000516 3.849910 3.518060 3.133809 4.397773 18 H 4.073427 4.397773 2.817836 2.294391 3.849910 11 12 13 14 15 11 H 0.000000 12 O 2.670072 0.000000 13 H 2.939009 0.967012 0.000000 14 H 3.704996 2.498399 3.393113 0.000000 15 H 2.488485 2.498399 3.393113 1.754896 0.000000 16 H 4.188502 4.491540 5.333122 2.489996 2.489996 17 H 4.073427 4.131412 4.775293 2.526484 3.079833 18 H 3.000516 4.131412 4.775293 3.079833 2.526484 16 17 18 16 H 0.000000 17 H 1.759922 0.000000 18 H 1.759922 1.767771 0.000000 Stoichiometry C5H12O Framework group CS[SG(C3H2O),X(C2H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.936724 -0.919217 0.000000 2 6 0 1.133260 0.378053 0.000000 3 6 0 -0.383251 0.205015 0.000000 4 6 0 -0.874349 -0.507725 1.254841 5 1 0 -0.531196 -1.543923 1.288778 6 1 0 -0.518535 0.012938 2.146690 7 1 0 -1.968515 -0.520683 1.278050 8 6 0 -0.874349 -0.507725 -1.254841 9 1 0 -0.531196 -1.543923 -1.288778 10 1 0 -1.968515 -0.520683 -1.278050 11 1 0 -0.518535 0.012938 -2.146690 12 8 0 -0.874349 1.560323 0.000000 13 1 0 -1.840655 1.523398 0.000000 14 1 0 1.391517 0.979004 0.877448 15 1 0 1.391517 0.979004 -0.877448 16 1 0 3.006477 -0.700898 0.000000 17 1 0 1.727107 -1.525084 0.883886 18 1 0 1.727107 -1.525084 -0.883886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4470949 2.5760941 2.5754293 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 153 symmetry adapted cartesian basis functions of A' symmetry. There are 93 symmetry adapted cartesian basis functions of A" symmetry. There are 143 symmetry adapted basis functions of A' symmetry. There are 91 symmetry adapted basis functions of A" symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 268.2193186993 Hartrees. NAtoms= 18 NActive= 18 NUniq= 12 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 234 RedAO= T EigKep= 3.45D-05 NBF= 143 91 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 143 91 Initial guess from the checkpoint file: "/scratch/webmo-5066/567430/Gau-19904.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (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') 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(RHF) = -271.272481566 A.U. after 1 cycles NFock= 1 Conv=0.88D-09 -V/T= 2.0008 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 234 NBasis= 234 NAE= 25 NBE= 25 NFC= 6 NFV= 0 NROrb= 228 NOA= 19 NOB= 19 NVA= 209 NVB= 209 **** Warning!!: The largest alpha MO coefficient is 0.56166000D+02 Disk-based method using ON**2 memory for 19 occupieds at a time. Permanent disk used for amplitudes= 33821425 words. Estimated scratch disk usage= 341072454 words. Actual scratch disk usage= 319645254 words. GetIJB would need an additional 34875307 words of memory to use all 4 processors. JobTyp=1 Pass 1: I= 7 to 25 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3952698723D-01 E2= -0.1221560339D+00 alpha-beta T2 = 0.2383357939D+00 E2= -0.7798038862D+00 beta-beta T2 = 0.3952698723D-01 E2= -0.1221560339D+00 ANorm= 0.1147776010D+01 E2 = -0.1024115954D+01 EUMP2 = -0.27229659752042D+03 G2DrvN: will do 19 centers at a time, making 1 passes. 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=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 57. 54 vectors produced by pass 0 Test12= 9.17D-15 1.75D-09 XBig12= 1.58D+01 9.64D-01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.17D-15 1.75D-09 XBig12= 6.05D-01 1.21D-01. 54 vectors produced by pass 2 Test12= 9.17D-15 1.75D-09 XBig12= 1.14D-02 1.44D-02. 54 vectors produced by pass 3 Test12= 9.17D-15 1.75D-09 XBig12= 1.28D-04 1.25D-03. 54 vectors produced by pass 4 Test12= 9.17D-15 1.75D-09 XBig12= 1.14D-06 1.38D-04. 54 vectors produced by pass 5 Test12= 9.17D-15 1.75D-09 XBig12= 6.59D-09 1.18D-05. 44 vectors produced by pass 6 Test12= 9.17D-15 1.75D-09 XBig12= 3.31D-11 5.36D-07. 8 vectors produced by pass 7 Test12= 9.17D-15 1.75D-09 XBig12= 1.41D-13 3.48D-08. 3 vectors produced by pass 8 Test12= 9.17D-15 1.75D-09 XBig12= 5.86D-16 2.74D-09. 1 vectors produced by pass 9 Test12= 9.17D-15 1.75D-09 XBig12= 2.02D-16 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 380 with 57 vectors. 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. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 54601250 In DefCFB: NBatch= 1 ICI= 25 ICA=209 LFMax= 17 Large arrays: LIAPS= 1203087600 LIARS= 260926050 words. Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 32146974 LASXX= 149004675 LTotXX= 149004675 LenRXX= 299903800 LTotAB= 150899125 MaxLAS= 113601150 LenRXY= 0 NonZer= 448908475 LenScr= 681184768 LnRSAI= 113601150 LnScr1= 173462016 LExtra= 0 Total= 1268151734 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3952698723D-01 E2= -0.1221560339D+00 alpha-beta T2 = 0.2383357939D+00 E2= -0.7798038862D+00 beta-beta T2 = 0.3952698723D-01 E2= -0.1221560339D+00 ANorm= 0.1623200399D+01 E2 = -0.1024115954D+01 EUMP2 = -0.27229659752042D+03 IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.98D-03 Max=3.62D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=7.04D-04 Max=8.28D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.20D-04 Max=2.74D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.08D-05 Max=6.55D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.16D-05 Max=2.60D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.20D-06 Max=7.08D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.60D-06 Max=1.74D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.19D-07 Max=3.13D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.02D-07 Max=9.26D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.36D-08 Max=2.38D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.82D-09 Max=6.47D-08 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.82D-09 Max=2.12D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.60D-10 Max=2.93D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.93D-11 Max=1.52D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=2.48D-11 Max=2.42D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. 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. Would need an additional 897015978 words for in-memory AO integral storage. DD1Dir will call FoFJK 7 times, MxPair= 94 NAB= 325 NAA= 0 NBB= 0 NumPrc= 4. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 94 IRICut= 117 DoRegI=T DoRafI=T ISym2E=-1. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 94 NMatS0= 0 NMatT0= 47 NMatD0= 94 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Raff turned off since only 8.62% of shell-pairs survive. Discarding MO integrals. ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -20.54870 -11.28136 -11.21433 -11.21431 -11.21346 Alpha occ. eigenvalues -- -11.21281 -1.35379 -1.07937 -0.99229 -0.94163 Alpha occ. eigenvalues -- -0.87446 -0.74927 -0.66499 -0.63805 -0.63211 Alpha occ. eigenvalues -- -0.58696 -0.57817 -0.54185 -0.53363 -0.50939 Alpha occ. eigenvalues -- -0.50721 -0.49950 -0.48148 -0.44964 -0.43217 Alpha virt. eigenvalues -- 0.06716 0.07800 0.08569 0.09157 0.11250 Alpha virt. eigenvalues -- 0.11823 0.11946 0.12140 0.12186 0.15012 Alpha virt. eigenvalues -- 0.15524 0.15681 0.16055 0.16856 0.17972 Alpha virt. eigenvalues -- 0.19867 0.21125 0.21387 0.22549 0.28115 Alpha virt. eigenvalues -- 0.30459 0.30816 0.31208 0.32374 0.32498 Alpha virt. eigenvalues -- 0.33727 0.33771 0.35481 0.36605 0.37401 Alpha virt. eigenvalues -- 0.37427 0.39200 0.39448 0.41178 0.41903 Alpha virt. eigenvalues -- 0.41952 0.44171 0.45319 0.46949 0.48171 Alpha virt. eigenvalues -- 0.52960 0.53459 0.54678 0.54909 0.59284 Alpha virt. eigenvalues -- 0.61914 0.62591 0.64900 0.65274 0.68404 Alpha virt. eigenvalues -- 0.71531 0.74547 0.75803 0.77382 0.78647 Alpha virt. eigenvalues -- 0.79144 0.81216 0.81649 0.82113 0.82744 Alpha virt. eigenvalues -- 0.84921 0.85441 0.87283 0.88441 0.92081 Alpha virt. eigenvalues -- 0.92672 0.93457 0.95673 0.97231 0.97812 Alpha virt. eigenvalues -- 1.02437 1.05131 1.05924 1.07466 1.11140 Alpha virt. eigenvalues -- 1.16654 1.17190 1.19863 1.23155 1.26383 Alpha virt. eigenvalues -- 1.27525 1.29273 1.30355 1.36644 1.36958 Alpha virt. eigenvalues -- 1.39944 1.40500 1.42114 1.44764 1.45710 Alpha virt. eigenvalues -- 1.47716 1.48575 1.50164 1.52238 1.56187 Alpha virt. eigenvalues -- 1.59110 1.64278 1.67302 1.71086 1.72675 Alpha virt. eigenvalues -- 1.73829 1.76391 1.76889 1.78587 1.81673 Alpha virt. eigenvalues -- 1.91074 1.96995 1.99643 2.03267 2.06841 Alpha virt. eigenvalues -- 2.09591 2.12812 2.13484 2.15466 2.17879 Alpha virt. eigenvalues -- 2.19251 2.19680 2.29118 2.35850 2.37573 Alpha virt. eigenvalues -- 2.40500 2.44938 2.47961 2.51160 2.54337 Alpha virt. eigenvalues -- 2.55666 2.59607 2.60221 2.63033 2.65872 Alpha virt. eigenvalues -- 2.66589 2.69457 2.69763 2.70241 2.71474 Alpha virt. eigenvalues -- 2.71961 2.73514 2.73910 2.76484 2.78957 Alpha virt. eigenvalues -- 2.82350 2.83397 2.96641 2.98158 3.02397 Alpha virt. eigenvalues -- 3.03096 3.05628 3.06853 3.11031 3.14946 Alpha virt. eigenvalues -- 3.18396 3.23033 3.24609 3.26326 3.35678 Alpha virt. eigenvalues -- 3.36724 3.50448 3.60885 3.62113 3.65440 Alpha virt. eigenvalues -- 3.65925 3.68097 3.68098 3.74557 3.75563 Alpha virt. eigenvalues -- 3.78804 3.78823 3.80376 3.87061 3.93189 Alpha virt. eigenvalues -- 3.95092 3.95825 3.97499 3.98576 4.04555 Alpha virt. eigenvalues -- 4.05257 4.08422 4.10057 4.14817 4.18925 Alpha virt. eigenvalues -- 4.19326 4.24814 4.29616 4.34333 4.56532 Alpha virt. eigenvalues -- 4.60344 4.62099 4.65346 4.67745 4.68947 Alpha virt. eigenvalues -- 4.70395 4.72140 4.89346 4.95904 5.03066 Alpha virt. eigenvalues -- 5.73998 6.02530 6.40888 7.47620 7.60881 Alpha virt. eigenvalues -- 7.64680 7.76072 7.91738 24.97066 25.11733 Alpha virt. eigenvalues -- 25.19508 25.21620 25.21972 51.74363 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.205486 0.075878 -0.090123 0.007154 0.008578 -0.001378 2 C 0.075878 5.572248 0.073409 -0.087907 -0.013777 -0.013320 3 C -0.090123 0.073409 5.075221 0.098084 -0.041524 -0.011525 4 C 0.007154 -0.087907 0.098084 5.289207 0.447378 0.413776 5 H 0.008578 -0.013777 -0.041524 0.447378 0.545548 -0.028773 6 H -0.001378 -0.013320 -0.011525 0.413776 -0.028773 0.523089 7 H -0.000926 0.023937 -0.004637 0.406712 -0.030588 -0.025355 8 C 0.007154 -0.087907 0.098084 0.028200 -0.015470 0.012511 9 H 0.008578 -0.013777 -0.041524 -0.015470 0.000781 -0.000116 10 H -0.000926 0.023937 -0.004637 -0.030306 0.000590 -0.000157 11 H -0.001378 -0.013320 -0.011525 0.012511 -0.000116 -0.000286 12 O 0.026053 -0.173605 0.189007 -0.009772 0.009693 -0.006948 13 H -0.005520 0.025457 0.040977 -0.019555 -0.000303 -0.000080 14 H -0.048631 0.441551 0.003246 -0.014753 0.000487 0.000407 15 H -0.048631 0.441551 0.003246 0.006300 -0.000296 -0.000079 16 H 0.446222 -0.067697 0.017165 -0.000014 0.000167 -0.000084 17 H 0.433412 -0.038269 0.013062 -0.013079 -0.004284 0.000006 18 H 0.433412 -0.038269 0.013062 -0.001378 0.000016 0.000022 7 8 9 10 11 12 1 C -0.000926 0.007154 0.008578 -0.000926 -0.001378 0.026053 2 C 0.023937 -0.087907 -0.013777 0.023937 -0.013320 -0.173605 3 C -0.004637 0.098084 -0.041524 -0.004637 -0.011525 0.189007 4 C 0.406712 0.028200 -0.015470 -0.030306 0.012511 -0.009772 5 H -0.030588 -0.015470 0.000781 0.000590 -0.000116 0.009693 6 H -0.025355 0.012511 -0.000116 -0.000157 -0.000286 -0.006948 7 H 0.556839 -0.030306 0.000590 0.001523 -0.000157 -0.010472 8 C -0.030306 5.289207 0.447378 0.406712 0.413776 -0.009772 9 H 0.000590 0.447378 0.545548 -0.030588 -0.028773 0.009693 10 H 0.001523 0.406712 -0.030588 0.556839 -0.025355 -0.010472 11 H -0.000157 0.413776 -0.028773 -0.025355 0.523089 -0.006948 12 O -0.010472 -0.009772 0.009693 -0.010472 -0.006948 8.258066 13 H 0.001877 -0.019555 -0.000303 0.001877 -0.000080 0.278876 14 H -0.000344 0.006300 -0.000296 -0.000227 -0.000079 -0.002746 15 H -0.000227 -0.014753 0.000487 -0.000344 0.000407 -0.002746 16 H 0.000018 -0.000014 0.000167 0.000018 -0.000084 -0.000343 17 H 0.000217 -0.001378 0.000016 -0.000100 0.000022 -0.000655 18 H -0.000100 -0.013079 -0.004284 0.000217 0.000006 -0.000655 13 14 15 16 17 18 1 C -0.005520 -0.048631 -0.048631 0.446222 0.433412 0.433412 2 C 0.025457 0.441551 0.441551 -0.067697 -0.038269 -0.038269 3 C 0.040977 0.003246 0.003246 0.017165 0.013062 0.013062 4 C -0.019555 -0.014753 0.006300 -0.000014 -0.013079 -0.001378 5 H -0.000303 0.000487 -0.000296 0.000167 -0.004284 0.000016 6 H -0.000080 0.000407 -0.000079 -0.000084 0.000006 0.000022 7 H 0.001877 -0.000344 -0.000227 0.000018 0.000217 -0.000100 8 C -0.019555 0.006300 -0.014753 -0.000014 -0.001378 -0.013079 9 H -0.000303 -0.000296 0.000487 0.000167 0.000016 -0.004284 10 H 0.001877 -0.000227 -0.000344 0.000018 -0.000100 0.000217 11 H -0.000080 -0.000079 0.000407 -0.000084 0.000022 0.000006 12 O 0.278876 -0.002746 -0.002746 -0.000343 -0.000655 -0.000655 13 H 0.444448 -0.000484 -0.000484 0.000019 -0.000010 -0.000010 14 H -0.000484 0.537457 -0.032511 -0.004793 -0.005213 0.004838 15 H -0.000484 -0.032511 0.537457 -0.004793 0.004838 -0.005213 16 H 0.000019 -0.004793 -0.004793 0.547496 -0.027386 -0.027386 17 H -0.000010 -0.005213 0.004838 -0.027386 0.561976 -0.035741 18 H -0.000010 0.004838 -0.005213 -0.027386 -0.035741 0.561976 Mulliken charges: 1 1 C -0.454413 2 C -0.130121 3 C 0.580932 4 C -0.517088 5 H 0.121891 6 H 0.138289 7 H 0.111397 8 C -0.517088 9 H 0.121891 10 H 0.111397 11 H 0.138289 12 O -0.536256 13 H 0.252852 14 H 0.115790 15 H 0.115790 16 H 0.121320 17 H 0.112564 18 H 0.112564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.107966 2 C 0.101460 3 C 0.580932 4 C -0.145511 8 C -0.145511 12 O -0.283403 APT charges: 1 1 C 0.042879 2 C 0.057464 3 C 0.478546 4 C -0.029393 5 H 0.001025 6 H -0.003148 7 H -0.019345 8 C -0.029393 9 H 0.001025 10 H -0.019345 11 H -0.003148 12 O -0.622517 13 H 0.228505 14 H -0.024698 15 H -0.024698 16 H -0.012731 17 H -0.010514 18 H -0.010514 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009120 2 C 0.008067 3 C 0.478546 4 C -0.050861 8 C -0.050861 12 O -0.394012 Electronic spatial extent (au): = 656.9935 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7388 Y= -1.5627 Z= 0.0000 Tot= 1.7285 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4036 YY= -44.3804 ZZ= -40.4192 XY= -0.5134 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9975 YY= -3.9793 ZZ= -0.0182 XY= -0.5134 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.6798 YYY= -2.2095 ZZZ= 0.0000 XYY= -1.9093 XXY= 9.5039 XXZ= 0.0000 XZZ= 0.4352 YZZ= 2.6254 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -387.7719 YYYY= -254.2579 ZZZZ= -228.8813 XXXY= 26.5412 XXXZ= 0.0000 YYYX= 39.0055 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -105.1462 XXZZ= -111.2518 YYZZ= -78.8977 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 13.2929 N-N= 2.682193186993D+02 E-N=-1.170569125213D+03 KE= 2.710474262643D+02 Symmetry A' KE= 2.212772454611D+02 Symmetry A" KE= 4.977018080315D+01 Exact polarizability: 69.503 -2.315 63.813 0.000 0.000 63.898 Approx polarizability: 56.286 -0.400 55.657 0.000 0.000 54.295 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.5300 0.0001 0.0009 0.0011 1.7913 4.1081 Low frequencies --- 76.3438 216.1235 262.7452 Diagonal vibrational polarizability: 2.6687275 4.6701557 43.7979307 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 -- 76.3436 216.1235 262.7452 Red. masses -- 1.7564 1.0381 2.6241 Frc consts -- 0.0060 0.0286 0.1067 IR Inten -- 0.7251 0.1309 1.3788 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.03 0.22 0.08 0.00 2 6 0.00 0.00 -0.11 0.00 0.00 -0.02 -0.02 -0.07 0.00 3 6 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.03 -0.06 0.00 4 6 0.07 -0.06 -0.04 0.02 0.01 0.00 -0.16 -0.01 -0.02 5 1 0.00 -0.09 -0.16 -0.21 -0.07 -0.13 -0.09 0.02 0.08 6 1 0.19 -0.16 -0.04 0.26 -0.15 0.00 -0.34 0.07 0.00 7 1 0.07 0.01 0.06 0.03 0.25 0.15 -0.17 -0.09 -0.20 8 6 -0.07 0.06 -0.04 -0.02 -0.01 0.00 -0.16 -0.01 0.02 9 1 0.00 0.09 -0.16 0.21 0.07 -0.13 -0.09 0.02 -0.08 10 1 -0.07 -0.01 0.06 -0.03 -0.25 0.15 -0.17 -0.09 0.20 11 1 -0.19 0.16 -0.04 -0.26 0.15 0.00 -0.34 0.07 0.00 12 8 0.00 0.00 0.05 0.00 0.00 -0.01 0.14 0.01 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.03 0.14 0.16 0.00 14 1 0.01 0.18 -0.24 -0.02 0.01 -0.02 -0.08 -0.03 -0.01 15 1 -0.01 -0.18 -0.24 0.02 -0.01 -0.02 -0.08 -0.03 0.01 16 1 0.00 0.00 -0.08 0.00 0.00 0.45 0.17 0.32 0.00 17 1 0.15 0.29 0.40 -0.32 -0.16 -0.16 0.35 0.04 0.00 18 1 -0.15 -0.29 0.40 0.32 0.16 -0.16 0.35 0.04 0.00 4 5 6 A" A' A" Frequencies -- 273.7477 283.2308 285.2873 Red. masses -- 1.0402 1.0910 1.1857 Frc consts -- 0.0459 0.0516 0.0569 IR Inten -- 103.4730 0.4082 0.5052 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.03 -0.05 0.00 0.00 0.00 0.06 2 6 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 -0.03 4 6 0.01 -0.02 0.02 0.02 0.03 0.02 0.06 -0.02 -0.01 5 1 0.01 -0.02 0.00 0.34 0.15 0.24 0.33 0.08 0.12 6 1 0.03 -0.03 0.01 -0.28 0.29 -0.02 -0.15 0.17 -0.04 7 1 0.01 0.00 0.04 0.02 -0.32 -0.16 0.07 -0.31 -0.11 8 6 -0.01 0.02 0.02 0.02 0.03 -0.02 -0.06 0.02 -0.01 9 1 -0.01 0.02 0.00 0.34 0.15 -0.24 -0.33 -0.08 0.12 10 1 -0.01 0.00 0.04 0.02 -0.32 0.16 -0.07 0.31 -0.11 11 1 -0.03 0.03 0.01 -0.28 0.29 0.02 0.15 -0.17 -0.04 12 8 0.00 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.03 13 1 0.00 0.00 -0.99 -0.03 -0.03 0.00 0.00 0.00 -0.02 14 1 0.01 -0.01 0.01 0.03 -0.03 0.00 -0.02 0.05 -0.08 15 1 -0.01 0.01 0.01 0.03 -0.03 0.00 0.02 -0.05 -0.08 16 1 0.00 0.00 -0.02 -0.02 -0.07 0.00 0.00 0.00 0.43 17 1 0.01 -0.02 -0.03 -0.03 -0.04 0.00 -0.28 -0.10 -0.08 18 1 -0.01 0.02 -0.03 -0.03 -0.04 0.00 0.28 0.10 -0.08 7 8 9 A" A' A' Frequencies -- 347.1992 364.7422 445.2813 Red. masses -- 2.4070 2.2076 2.8190 Frc consts -- 0.1710 0.1730 0.3293 IR Inten -- 4.5542 0.5829 10.3247 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.11 -0.03 0.00 0.11 -0.09 0.00 2 6 0.00 0.00 0.19 -0.02 -0.09 0.00 0.18 0.01 0.00 3 6 0.00 0.00 -0.03 -0.03 -0.07 0.00 0.12 0.08 0.00 4 6 0.14 -0.05 -0.01 0.01 0.12 0.13 -0.06 0.05 -0.11 5 1 0.24 -0.02 -0.13 -0.13 0.08 0.29 -0.21 -0.01 -0.13 6 1 0.25 -0.10 -0.02 0.20 0.25 -0.03 -0.19 -0.07 0.01 7 1 0.15 -0.15 0.16 0.01 0.29 0.29 -0.07 0.18 -0.33 8 6 -0.14 0.05 -0.01 0.01 0.12 -0.13 -0.06 0.05 0.11 9 1 -0.24 0.02 -0.13 -0.13 0.08 -0.29 -0.21 -0.01 0.13 10 1 -0.15 0.15 0.16 0.01 0.29 -0.29 -0.07 0.18 0.33 11 1 -0.25 0.10 -0.02 0.20 0.25 0.03 -0.19 -0.07 -0.01 12 8 0.00 0.00 -0.18 -0.09 -0.09 0.00 -0.20 -0.03 0.00 13 1 0.00 0.00 0.06 -0.08 -0.17 0.00 -0.19 -0.35 0.00 14 1 -0.15 -0.20 0.37 -0.03 -0.08 0.00 0.25 -0.02 0.00 15 1 0.15 0.20 0.37 -0.03 -0.08 0.00 0.25 -0.02 0.00 16 1 0.00 0.00 -0.11 0.08 0.11 0.00 0.13 -0.18 0.00 17 1 0.13 -0.06 0.02 0.18 -0.05 0.00 0.05 -0.07 0.00 18 1 -0.13 0.06 0.02 0.18 -0.05 0.00 0.05 -0.07 0.00 10 11 12 A" A' A' Frequencies -- 467.6127 489.0615 737.5031 Red. masses -- 2.7065 2.6257 3.2645 Frc consts -- 0.3487 0.3700 1.0462 IR Inten -- 9.7633 1.6562 0.8324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.12 0.10 0.00 0.08 -0.03 0.00 2 6 0.00 0.00 0.07 0.07 0.15 0.00 0.19 0.12 0.00 3 6 0.00 0.00 -0.15 0.13 -0.12 0.00 -0.03 0.00 0.00 4 6 0.06 0.14 -0.11 -0.05 0.02 0.03 -0.08 -0.11 0.20 5 1 0.00 0.13 0.08 -0.22 -0.03 0.28 -0.05 -0.10 0.20 6 1 0.16 0.32 -0.25 -0.15 0.14 0.00 -0.07 -0.12 0.20 7 1 0.06 0.24 -0.01 -0.05 0.20 -0.18 -0.08 -0.16 0.25 8 6 -0.06 -0.14 -0.11 -0.05 0.02 -0.03 -0.08 -0.11 -0.20 9 1 0.00 -0.13 0.08 -0.22 -0.03 -0.28 -0.05 -0.10 -0.20 10 1 -0.06 -0.24 -0.01 -0.05 0.20 0.18 -0.08 -0.16 -0.25 11 1 -0.16 -0.32 -0.25 -0.15 0.14 0.00 -0.07 -0.12 -0.20 12 8 0.00 0.00 0.20 0.10 -0.18 0.00 -0.04 0.14 0.00 13 1 0.00 0.00 -0.05 0.11 -0.18 0.00 -0.05 0.18 0.00 14 1 -0.20 -0.19 0.26 0.00 0.16 0.01 0.19 0.11 0.01 15 1 0.20 0.19 0.26 0.00 0.16 -0.01 0.19 0.11 -0.01 16 1 0.00 0.00 -0.09 -0.06 -0.20 0.00 0.16 -0.43 0.00 17 1 0.09 0.01 0.05 -0.31 0.16 -0.01 -0.15 0.02 -0.01 18 1 -0.09 -0.01 0.05 -0.31 0.16 0.01 -0.15 0.02 0.01 13 14 15 A" A' A" Frequencies -- 799.0775 906.4918 931.3176 Red. masses -- 1.1601 1.9844 1.5050 Frc consts -- 0.4364 0.9607 0.7691 IR Inten -- 1.5623 21.9032 0.0571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 -0.10 0.03 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 -0.10 -0.06 -0.08 0.00 0.00 0.00 0.01 3 6 0.00 0.00 -0.01 0.16 -0.02 0.00 0.00 0.00 0.10 4 6 0.00 -0.02 0.03 0.05 -0.05 0.07 0.04 0.12 -0.03 5 1 -0.05 -0.04 0.06 -0.21 -0.13 0.24 0.10 0.12 -0.47 6 1 -0.05 -0.02 0.04 -0.18 -0.04 0.15 -0.12 -0.25 0.25 7 1 -0.01 0.01 -0.02 0.03 0.17 -0.26 0.04 -0.06 -0.26 8 6 0.00 0.02 0.03 0.05 -0.05 -0.07 -0.04 -0.12 -0.03 9 1 0.05 0.04 0.06 -0.21 -0.13 -0.24 -0.10 -0.12 -0.47 10 1 0.01 -0.01 -0.02 0.03 0.17 0.26 -0.04 0.06 -0.26 11 1 0.05 0.02 0.04 -0.18 -0.04 -0.15 0.12 0.25 0.25 12 8 0.00 0.00 -0.01 -0.04 0.13 0.00 0.00 0.00 0.02 13 1 0.00 0.00 -0.01 -0.04 -0.13 0.00 0.00 0.00 -0.03 14 1 -0.06 -0.45 0.24 0.06 -0.13 0.00 0.10 -0.05 0.01 15 1 0.06 0.45 0.24 0.06 -0.13 0.00 -0.10 0.05 0.01 16 1 0.00 0.00 0.19 -0.19 0.48 0.00 0.00 0.00 0.06 17 1 -0.18 0.37 0.17 0.16 -0.01 0.03 -0.04 0.07 0.03 18 1 0.18 -0.37 0.17 0.16 -0.01 -0.03 0.04 -0.07 0.03 16 17 18 A' A" A' Frequencies -- 964.3862 995.8485 1048.0902 Red. masses -- 2.0117 1.2281 1.8757 Frc consts -- 1.1024 0.7176 1.2140 IR Inten -- 16.4547 0.2085 2.2229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.00 0.00 0.00 0.04 -0.10 0.12 0.00 2 6 0.03 -0.02 0.00 0.00 0.00 -0.04 0.16 -0.10 0.00 3 6 0.00 0.17 0.00 0.00 0.00 -0.03 -0.02 -0.04 0.00 4 6 -0.03 0.04 0.10 0.08 -0.02 0.03 -0.05 -0.03 -0.06 5 1 0.08 0.06 -0.26 -0.22 -0.12 0.14 0.09 0.03 0.08 6 1 -0.10 -0.26 0.30 -0.23 -0.05 0.17 0.18 0.16 -0.26 7 1 -0.04 -0.17 0.05 0.06 0.20 -0.40 -0.04 -0.05 0.26 8 6 -0.03 0.04 -0.10 -0.08 0.02 0.03 -0.05 -0.03 0.06 9 1 0.08 0.06 0.26 0.22 0.12 0.14 0.09 0.03 -0.08 10 1 -0.04 -0.17 -0.05 -0.06 -0.20 -0.40 -0.04 -0.05 -0.26 11 1 -0.10 -0.26 -0.30 0.23 0.05 0.17 0.18 0.16 0.26 12 8 0.05 -0.14 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 13 1 0.05 -0.19 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 14 1 0.22 -0.09 0.00 -0.26 0.01 0.03 0.37 -0.20 0.01 15 1 0.22 -0.09 0.00 0.26 -0.01 0.03 0.37 -0.20 -0.01 16 1 -0.14 0.36 0.00 0.00 0.00 -0.12 -0.14 0.30 0.00 17 1 0.16 -0.02 0.03 0.09 -0.17 -0.06 0.00 0.13 0.03 18 1 0.16 -0.02 -0.03 -0.09 0.17 -0.06 0.00 0.13 -0.03 19 20 21 A' A" A' Frequencies -- 1080.0752 1081.3660 1154.4463 Red. masses -- 1.7359 1.5067 1.5143 Frc consts -- 1.1931 1.0380 1.1891 IR Inten -- 30.8036 2.7723 69.0554 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.14 0.00 0.00 0.00 -0.06 -0.02 -0.07 0.00 2 6 0.00 -0.18 0.00 0.00 0.00 0.11 -0.03 0.08 0.00 3 6 0.06 -0.04 0.00 0.00 0.00 0.10 0.12 -0.04 0.00 4 6 -0.01 0.05 0.03 0.07 -0.03 -0.06 -0.07 0.00 -0.02 5 1 0.06 0.06 -0.19 -0.12 -0.08 0.20 0.13 0.07 -0.04 6 1 -0.02 -0.14 0.14 -0.03 0.16 -0.13 0.14 0.01 -0.10 7 1 0.00 -0.12 0.00 0.06 0.23 -0.20 -0.06 -0.14 0.26 8 6 -0.01 0.05 -0.03 -0.07 0.03 -0.06 -0.07 0.00 0.02 9 1 0.06 0.06 0.19 0.12 0.08 0.20 0.13 0.07 0.04 10 1 0.00 -0.12 0.00 -0.06 -0.23 -0.20 -0.06 -0.14 -0.26 11 1 -0.02 -0.14 -0.14 0.03 -0.16 -0.13 0.14 0.01 0.10 12 8 -0.01 0.05 0.00 0.00 0.00 -0.02 0.03 0.06 0.00 13 1 0.00 -0.40 0.00 0.00 0.00 0.00 0.05 -0.71 0.00 14 1 -0.19 -0.09 -0.01 0.44 0.07 -0.07 -0.14 0.13 0.00 15 1 -0.19 -0.09 0.01 -0.44 -0.07 -0.07 -0.14 0.13 0.00 16 1 0.14 -0.37 0.00 0.00 0.00 0.15 -0.06 0.14 0.00 17 1 -0.35 0.20 -0.05 -0.11 0.22 0.08 0.15 -0.10 0.02 18 1 -0.35 0.20 0.05 0.11 -0.22 0.08 0.15 -0.10 -0.02 22 23 24 A' A" A" Frequencies -- 1219.1111 1245.5152 1338.3036 Red. masses -- 2.4235 1.9419 1.4201 Frc consts -- 2.1222 1.7749 1.4986 IR Inten -- 10.3480 5.7226 4.0314 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.00 0.00 0.00 0.13 0.00 0.00 -0.07 2 6 -0.09 -0.05 0.00 0.00 0.00 -0.14 0.00 0.00 -0.01 3 6 0.00 0.29 0.00 0.00 0.00 0.20 0.00 0.00 0.17 4 6 0.00 -0.11 -0.03 0.00 -0.01 -0.06 -0.01 -0.01 -0.03 5 1 -0.08 -0.11 0.37 0.07 0.02 0.01 0.12 0.04 -0.05 6 1 -0.02 0.20 -0.18 0.09 0.14 -0.18 0.08 0.12 -0.15 7 1 -0.01 0.15 0.16 0.00 0.10 0.00 -0.01 0.12 -0.03 8 6 0.00 -0.11 0.03 0.00 0.01 -0.06 0.01 0.01 -0.03 9 1 -0.08 -0.11 -0.37 -0.07 -0.02 0.01 -0.12 -0.04 -0.05 10 1 -0.01 0.15 -0.16 0.00 -0.10 0.00 0.01 -0.12 -0.03 11 1 -0.02 0.20 0.18 -0.09 -0.14 -0.18 -0.08 -0.12 -0.15 12 8 0.04 -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 13 1 0.06 -0.46 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.02 -0.05 -0.03 0.17 -0.40 0.09 -0.57 0.22 0.01 15 1 0.02 -0.05 0.03 -0.17 0.40 0.09 0.57 -0.22 0.01 16 1 0.11 -0.20 0.00 0.00 0.00 -0.22 0.00 0.00 0.11 17 1 -0.15 0.04 -0.04 0.14 -0.37 -0.10 -0.04 0.16 0.04 18 1 -0.15 0.04 0.04 -0.14 0.37 -0.10 0.04 -0.16 0.04 25 26 27 A' A' A" Frequencies -- 1357.9757 1389.8963 1415.2964 Red. masses -- 1.4558 2.0737 1.3298 Frc consts -- 1.5818 2.3603 1.5693 IR Inten -- 20.6066 11.1326 18.9366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 0.06 0.02 0.00 0.00 0.00 0.00 2 6 0.10 -0.08 0.00 -0.18 0.03 0.00 0.00 0.00 0.01 3 6 0.11 0.08 0.00 0.22 0.01 0.00 0.00 0.00 -0.06 4 6 -0.02 -0.01 -0.02 -0.07 0.00 0.01 -0.03 -0.04 0.10 5 1 0.05 0.02 0.13 0.21 0.09 0.03 0.13 0.00 -0.39 6 1 0.02 -0.07 0.02 0.21 -0.09 -0.05 0.18 0.30 -0.20 7 1 -0.02 -0.02 0.14 -0.05 -0.03 0.05 -0.03 0.14 -0.35 8 6 -0.02 -0.01 0.02 -0.07 0.00 -0.01 0.03 0.04 0.10 9 1 0.05 0.02 -0.13 0.21 0.09 -0.03 -0.13 0.00 -0.39 10 1 -0.02 -0.02 -0.14 -0.05 -0.03 -0.05 0.03 -0.14 -0.35 11 1 0.02 -0.07 -0.02 0.21 -0.09 0.05 -0.18 -0.30 -0.20 12 8 -0.04 -0.04 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 13 1 -0.04 0.47 0.00 -0.05 0.58 0.00 0.00 0.00 0.01 14 1 -0.50 0.21 -0.01 0.31 -0.18 -0.01 0.09 -0.02 -0.01 15 1 -0.50 0.21 0.01 0.31 -0.18 0.01 -0.09 0.02 -0.01 16 1 -0.07 0.18 0.00 0.08 -0.13 0.00 0.00 0.00 0.02 17 1 0.01 0.07 0.07 -0.13 -0.06 -0.10 0.02 -0.01 0.00 18 1 0.01 0.07 -0.07 -0.13 -0.06 0.10 -0.02 0.01 0.00 28 29 30 A' A' A" Frequencies -- 1429.2012 1435.8982 1503.5809 Red. masses -- 1.2811 1.2286 1.0457 Frc consts -- 1.5418 1.4925 1.3928 IR Inten -- 8.5313 7.8997 0.0693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.00 -0.05 0.09 0.00 0.00 0.00 0.00 2 6 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.03 -0.04 0.06 0.02 0.03 -0.06 -0.04 0.02 0.00 5 1 0.18 0.03 -0.23 -0.10 0.00 0.27 0.11 0.07 0.31 6 1 0.11 0.19 -0.14 -0.12 -0.22 0.16 0.42 -0.28 0.00 7 1 -0.03 0.19 -0.22 0.02 -0.11 0.22 -0.03 -0.09 -0.34 8 6 -0.03 -0.04 -0.06 0.02 0.03 0.06 0.04 -0.02 0.00 9 1 0.18 0.03 0.23 -0.10 0.00 -0.27 -0.11 -0.07 0.31 10 1 -0.03 0.19 0.22 0.02 -0.11 -0.22 0.03 0.09 -0.34 11 1 0.11 0.19 0.14 -0.12 -0.22 -0.16 -0.42 0.28 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.00 -0.01 14 1 -0.10 0.07 -0.03 0.00 -0.06 0.03 0.01 0.00 0.00 15 1 -0.10 0.07 0.03 0.00 -0.06 -0.03 -0.01 0.00 0.00 16 1 0.05 -0.39 0.00 0.06 -0.40 0.00 0.00 0.00 0.05 17 1 0.30 -0.22 -0.11 0.27 -0.27 -0.15 0.03 0.00 0.00 18 1 0.30 -0.22 0.11 0.27 -0.27 0.15 -0.03 0.00 0.00 31 32 33 A' A" A' Frequencies -- 1507.4609 1510.1228 1531.1240 Red. masses -- 1.0608 1.0533 1.0672 Frc consts -- 1.4203 1.4152 1.4741 IR Inten -- 0.2449 2.9459 14.1711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.00 2 6 0.01 0.06 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 3 6 0.01 -0.01 0.00 0.00 0.00 -0.04 -0.04 -0.02 0.00 4 6 0.00 -0.02 -0.01 -0.02 -0.03 -0.01 -0.02 0.00 -0.02 5 1 0.16 0.04 -0.08 0.40 0.12 0.06 0.31 0.12 0.22 6 1 -0.20 0.03 0.05 -0.14 -0.15 0.13 0.06 -0.26 0.11 7 1 0.00 0.23 0.14 -0.02 0.43 0.08 -0.01 0.27 -0.09 8 6 0.00 -0.02 0.01 0.02 0.03 -0.01 -0.02 0.00 0.02 9 1 0.16 0.04 0.08 -0.40 -0.12 0.06 0.31 0.12 -0.22 10 1 0.00 0.23 -0.14 0.02 -0.43 0.08 -0.01 0.27 0.09 11 1 -0.20 0.03 -0.05 0.14 0.15 0.13 0.06 -0.26 -0.11 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.09 0.00 14 1 -0.15 -0.40 0.34 0.06 -0.03 0.00 0.11 0.16 -0.16 15 1 -0.15 -0.40 -0.34 -0.06 0.03 0.00 0.11 0.16 0.16 16 1 0.02 -0.11 0.00 0.00 0.00 0.25 0.01 -0.13 0.00 17 1 0.08 0.15 0.13 0.17 -0.03 0.02 0.11 0.22 0.19 18 1 0.08 0.15 -0.13 -0.17 0.03 0.02 0.11 0.22 -0.19 34 35 36 A' A" A' Frequencies -- 1533.6824 1536.3297 1537.3289 Red. masses -- 1.0490 1.0421 1.0928 Frc consts -- 1.4538 1.4491 1.5217 IR Inten -- 7.6992 5.2787 2.0964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.00 0.00 -0.05 0.03 0.02 0.00 2 6 0.01 0.02 0.00 0.00 0.00 -0.02 0.05 0.03 0.00 3 6 -0.01 0.03 0.00 0.00 0.00 0.01 -0.05 0.00 0.00 4 6 -0.01 0.02 0.01 0.01 0.01 0.00 -0.02 0.00 0.00 5 1 -0.15 -0.03 0.16 -0.17 -0.05 -0.03 0.18 0.07 0.17 6 1 0.35 -0.07 -0.08 0.01 0.07 -0.04 0.17 -0.18 0.03 7 1 -0.01 -0.27 -0.27 0.01 -0.16 0.01 -0.01 0.11 -0.19 8 6 -0.01 0.02 -0.01 -0.01 -0.01 0.00 -0.02 0.00 0.00 9 1 -0.15 -0.03 -0.16 0.17 0.05 -0.03 0.18 0.07 -0.17 10 1 -0.01 -0.27 0.27 -0.01 0.16 0.01 -0.01 0.11 0.19 11 1 0.35 -0.07 0.08 -0.01 -0.07 -0.04 0.17 -0.18 -0.03 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.10 0.00 14 1 -0.09 -0.19 0.16 0.01 -0.03 0.00 -0.13 -0.14 0.16 15 1 -0.09 -0.19 -0.16 -0.01 0.03 0.00 -0.13 -0.14 -0.16 16 1 0.03 -0.18 0.00 0.00 0.00 0.66 -0.04 0.31 0.00 17 1 0.15 0.18 0.17 0.46 -0.06 0.05 -0.23 -0.29 -0.26 18 1 0.15 0.18 -0.17 -0.46 0.06 0.05 -0.23 -0.29 0.26 37 38 39 A" A' A' Frequencies -- 3054.7958 3058.3210 3068.9888 Red. masses -- 1.0358 1.0366 1.0595 Frc consts -- 5.6948 5.7126 5.8795 IR Inten -- 14.9823 21.7612 10.9589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 0.01 -0.03 -0.02 -0.01 0.03 0.00 0.00 0.00 5 1 0.12 -0.33 0.00 -0.12 0.32 0.00 0.02 -0.06 0.00 6 1 0.13 0.18 0.30 -0.13 -0.18 -0.30 0.02 0.03 0.05 7 1 -0.49 0.00 0.00 0.47 0.00 0.00 -0.08 0.00 0.00 8 6 -0.02 -0.01 -0.03 -0.02 -0.01 -0.03 0.00 0.00 0.00 9 1 -0.12 0.33 0.00 -0.12 0.32 0.00 0.02 -0.06 0.00 10 1 0.49 0.00 0.00 0.47 0.00 0.00 -0.08 0.00 0.00 11 1 -0.13 -0.18 0.30 -0.13 -0.18 0.30 0.02 0.03 -0.05 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.02 0.06 0.09 0.16 0.36 0.56 15 1 0.00 0.00 0.00 0.02 0.06 -0.09 0.16 0.36 -0.56 16 1 0.00 0.00 0.00 0.05 0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.02 -0.02 -0.04 0.07 -0.02 -0.04 0.07 18 1 0.00 -0.01 -0.02 -0.02 -0.04 -0.07 -0.02 -0.04 -0.07 40 41 42 A' A" A" Frequencies -- 3071.7166 3116.2980 3134.6305 Red. masses -- 1.0356 1.1033 1.1005 Frc consts -- 5.7570 6.3128 6.3711 IR Inten -- 21.0536 6.8273 1.2215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 2 6 0.00 0.01 0.00 0.00 0.00 -0.09 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 0.00 0.00 0.00 -0.06 0.02 -0.02 5 1 0.01 -0.02 0.00 0.01 -0.01 0.00 0.11 -0.36 0.00 6 1 0.02 0.03 0.04 -0.02 -0.02 -0.04 0.09 0.15 0.24 7 1 -0.06 0.00 0.00 -0.01 0.00 0.00 0.50 0.01 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 -0.02 9 1 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.11 0.36 0.00 10 1 -0.06 0.00 0.00 0.01 0.00 0.00 -0.50 -0.01 -0.01 11 1 0.02 0.03 -0.04 0.02 0.02 -0.04 -0.09 -0.15 0.24 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.04 -0.07 0.16 0.37 0.54 0.00 -0.01 -0.01 15 1 -0.02 -0.04 0.07 -0.16 -0.37 0.54 0.00 0.01 -0.01 16 1 0.55 0.13 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 1 -0.12 -0.31 0.47 0.04 0.11 -0.16 0.02 0.06 -0.09 18 1 -0.12 -0.31 -0.47 -0.04 -0.11 -0.16 -0.02 -0.06 -0.09 43 44 45 A' A' A" Frequencies -- 3140.1494 3150.6341 3153.9125 Red. masses -- 1.0998 1.1015 1.1027 Frc consts -- 6.3894 6.4423 6.4628 IR Inten -- 47.3621 12.1489 40.0902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.07 -0.05 0.00 0.00 0.00 0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 0.01 -0.02 0.01 0.01 0.01 0.01 0.04 0.03 5 1 0.09 -0.31 0.00 0.04 -0.10 0.00 0.10 -0.27 0.01 6 1 0.11 0.18 0.29 -0.06 -0.08 -0.14 -0.14 -0.19 -0.33 7 1 0.50 0.01 -0.01 -0.05 0.00 0.00 -0.08 0.01 0.01 8 6 -0.06 0.01 0.02 0.01 0.01 -0.01 -0.01 -0.04 0.03 9 1 0.09 -0.31 0.00 0.04 -0.10 0.00 -0.10 0.27 0.01 10 1 0.50 0.01 0.01 -0.05 0.00 0.00 0.08 -0.01 0.01 11 1 0.11 0.18 -0.29 -0.06 -0.08 0.14 0.14 0.19 -0.33 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.03 0.04 -0.04 -0.09 -0.14 15 1 0.00 0.00 0.00 0.01 0.03 -0.04 0.04 0.09 -0.14 16 1 0.10 0.02 0.00 0.77 0.16 0.00 0.00 0.00 0.02 17 1 0.01 0.02 -0.03 0.06 0.20 -0.31 0.09 0.26 -0.37 18 1 0.01 0.02 0.03 0.06 0.20 0.31 -0.09 -0.26 -0.37 46 47 48 A" A' A' Frequencies -- 3160.1743 3161.0460 3808.9621 Red. masses -- 1.1023 1.1017 1.0661 Frc consts -- 6.4857 6.4857 9.1127 IR Inten -- 3.5288 29.7877 17.3595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.02 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.02 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 -0.04 -0.02 0.00 -0.06 -0.03 0.00 0.00 0.00 5 1 -0.13 0.36 -0.01 -0.17 0.48 -0.02 0.00 0.00 0.00 6 1 0.11 0.15 0.26 0.15 0.21 0.36 0.00 0.00 0.00 7 1 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 8 6 0.00 0.04 -0.02 0.00 -0.06 0.03 0.00 0.00 0.00 9 1 0.13 -0.36 -0.01 -0.17 0.48 0.02 0.00 0.00 0.00 10 1 0.02 0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 11 1 -0.11 -0.15 0.26 0.15 0.21 -0.36 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.02 0.00 14 1 -0.02 -0.06 -0.09 0.01 0.01 0.02 0.00 0.00 0.00 15 1 0.02 0.06 -0.09 0.01 0.01 -0.02 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.20 0.04 0.00 0.00 0.00 0.00 17 1 0.10 0.27 -0.39 0.02 0.07 -0.11 0.00 0.00 0.00 18 1 -0.10 -0.27 -0.39 0.02 0.07 0.11 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 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 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 88.08882 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 405.82475 700.57270 700.75355 X 0.90274 0.00000 0.43019 Y -0.43019 0.00000 0.90274 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21343 0.12363 0.12360 Rotational constants (GHZ): 4.44709 2.57609 2.57543 Zero-point vibrational energy 435323.7 (Joules/Mol) 104.04485 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 109.84 310.95 378.03 393.86 407.51 (Kelvin) 410.46 499.54 524.78 640.66 672.79 703.65 1061.10 1149.69 1304.24 1339.96 1387.53 1432.80 1507.97 1553.99 1555.84 1660.99 1754.03 1792.02 1925.52 1953.82 1999.75 2036.29 2056.30 2065.93 2163.31 2168.90 2172.73 2202.94 2206.62 2210.43 2211.87 4395.16 4400.24 4415.58 4419.51 4483.65 4510.03 4517.97 4533.05 4537.77 4546.78 4548.03 5480.24 Zero-point correction= 0.165806 (Hartree/Particle) Thermal correction to Energy= 0.173787 Thermal correction to Enthalpy= 0.174731 Thermal correction to Gibbs Free Energy= 0.134671 Sum of electronic and zero-point Energies= -272.130791 Sum of electronic and thermal Energies= -272.122811 Sum of electronic and thermal Enthalpies= -272.121867 Sum of electronic and thermal Free Energies= -272.161927 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.053 29.531 84.314 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.340 Rotational 0.889 2.981 26.791 Vibrational 107.275 23.569 18.183 Vibration 1 0.599 1.965 3.983 Vibration 2 0.645 1.816 1.991 Vibration 3 0.670 1.741 1.643 Vibration 4 0.676 1.722 1.572 Vibration 5 0.682 1.705 1.514 Vibration 6 0.683 1.701 1.502 Vibration 7 0.725 1.581 1.179 Vibration 8 0.738 1.545 1.102 Vibration 9 0.805 1.371 0.810 Vibration 10 0.825 1.322 0.744 Vibration 11 0.845 1.274 0.686 Q Log10(Q) Ln(Q) Total Bot 0.113740D-61 -61.944085 -142.631528 Total V=0 0.209522D+15 14.321231 32.975852 Vib (Bot) 0.219055D-74 -74.659447 -171.909729 Vib (Bot) 1 0.269908D+01 0.431216 0.992911 Vib (Bot) 2 0.916710D+00 -0.037768 -0.086964 Vib (Bot) 3 0.738238D+00 -0.131804 -0.303490 Vib (Bot) 4 0.704628D+00 -0.152040 -0.350085 Vib (Bot) 5 0.677655D+00 -0.168992 -0.389117 Vib (Bot) 6 0.672030D+00 -0.172611 -0.397453 Vib (Bot) 7 0.532357D+00 -0.273797 -0.630441 Vib (Bot) 8 0.500927D+00 -0.300225 -0.691294 Vib (Bot) 9 0.386592D+00 -0.412747 -0.950385 Vib (Bot) 10 0.361438D+00 -0.441966 -1.017664 Vib (Bot) 11 0.339306D+00 -0.469408 -1.080852 Vib (V=0) 0.403524D+02 1.605869 3.697651 Vib (V=0) 1 0.324500D+01 0.511215 1.177116 Vib (V=0) 2 0.154420D+01 0.188704 0.434507 Vib (V=0) 3 0.139162D+01 0.143522 0.330472 Vib (V=0) 4 0.136400D+01 0.134815 0.310423 Vib (V=0) 5 0.134215D+01 0.127801 0.294273 Vib (V=0) 6 0.133763D+01 0.126336 0.290899 Vib (V=0) 7 0.123035D+01 0.090027 0.207295 Vib (V=0) 8 0.120776D+01 0.081982 0.188770 Vib (V=0) 9 0.113202D+01 0.053855 0.124007 Vib (V=0) 10 0.111696D+01 0.048037 0.110609 Vib (V=0) 11 0.110426D+01 0.043071 0.099174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324965D+08 7.511836 17.296642 Rotational 0.159781D+06 5.203525 11.981559 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001062 0.000000000 -0.000007439 2 6 0.000045861 0.000000000 0.000052976 3 6 -0.000037831 0.000000000 -0.000073475 4 6 -0.000014815 -0.000040881 0.000007379 5 1 0.000003880 0.000010071 0.000010528 6 1 0.000006774 0.000001617 -0.000003787 7 1 0.000002649 0.000002553 -0.000000757 8 6 -0.000014815 0.000040881 0.000007379 9 1 0.000003880 -0.000010071 0.000010528 10 1 0.000002649 -0.000002553 -0.000000757 11 1 0.000006774 -0.000001617 -0.000003787 12 8 0.000011318 0.000000000 0.000023346 13 1 0.000008067 0.000000000 0.000012002 14 1 -0.000006827 -0.000009920 -0.000011831 15 1 -0.000006827 0.000009920 -0.000011831 16 1 0.000001278 0.000000000 -0.000007688 17 1 -0.000006540 -0.000007508 -0.000001394 18 1 -0.000006540 0.000007508 -0.000001394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073475 RMS 0.000018262 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030729 RMS 0.000008874 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 --- 0.00109 0.00226 0.00275 0.00366 0.00512 Eigenvalues --- 0.03668 0.03840 0.04322 0.04503 0.04583 Eigenvalues --- 0.04587 0.04658 0.04737 0.04898 0.06359 Eigenvalues --- 0.06665 0.07264 0.10588 0.12289 0.12341 Eigenvalues --- 0.12645 0.13118 0.13361 0.14074 0.14420 Eigenvalues --- 0.14865 0.16299 0.16415 0.17943 0.19301 Eigenvalues --- 0.23248 0.28356 0.28788 0.29641 0.31236 Eigenvalues --- 0.33773 0.34077 0.34169 0.34289 0.34498 Eigenvalues --- 0.34519 0.34661 0.34767 0.34973 0.35042 Eigenvalues --- 0.35306 0.36661 0.52245 Angle between quadratic step and forces= 36.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011555 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.05D-10 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88359 0.00002 0.00000 0.00008 0.00008 2.88367 R2 2.06321 0.00000 0.00000 0.00000 0.00000 2.06321 R3 2.06341 -0.00001 0.00000 -0.00002 -0.00002 2.06339 R4 2.06341 -0.00001 0.00000 -0.00002 -0.00002 2.06339 R5 2.88438 -0.00002 0.00000 -0.00018 -0.00018 2.88420 R6 2.06815 -0.00001 0.00000 -0.00002 -0.00002 2.06813 R7 2.06815 -0.00001 0.00000 -0.00002 -0.00002 2.06813 R8 2.88070 -0.00003 0.00000 -0.00010 -0.00010 2.88060 R9 2.88070 -0.00003 0.00000 -0.00010 -0.00010 2.88060 R10 2.72411 0.00003 0.00000 0.00015 0.00015 2.72426 R11 2.06371 -0.00001 0.00000 -0.00002 -0.00002 2.06369 R12 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R13 2.06828 0.00000 0.00000 0.00001 0.00001 2.06829 R14 2.06371 -0.00001 0.00000 -0.00002 -0.00002 2.06369 R15 2.06828 0.00000 0.00000 0.00001 0.00001 2.06829 R16 2.06412 0.00000 0.00000 0.00000 0.00000 2.06412 R17 1.82739 0.00001 0.00000 0.00002 0.00002 1.82741 A1 1.92400 0.00001 0.00000 0.00004 0.00004 1.92404 A2 1.95050 0.00000 0.00000 0.00003 0.00003 1.95052 A3 1.95050 0.00000 0.00000 0.00003 0.00003 1.95052 A4 1.87449 -0.00001 0.00000 -0.00004 -0.00004 1.87445 A5 1.87449 -0.00001 0.00000 -0.00004 -0.00004 1.87445 A6 1.88655 0.00000 0.00000 -0.00002 -0.00002 1.88653 A7 2.01171 0.00001 0.00000 -0.00001 -0.00001 2.01170 A8 1.92045 -0.00001 0.00000 -0.00011 -0.00011 1.92033 A9 1.92045 -0.00001 0.00000 -0.00011 -0.00011 1.92033 A10 1.87204 0.00001 0.00000 0.00015 0.00015 1.87219 A11 1.87204 0.00001 0.00000 0.00015 0.00015 1.87219 A12 1.86043 0.00000 0.00000 -0.00006 -0.00006 1.86037 A13 1.95313 0.00001 0.00000 0.00012 0.00012 1.95325 A14 1.95313 0.00001 0.00000 0.00012 0.00012 1.95325 A15 1.80482 0.00001 0.00000 0.00008 0.00008 1.80491 A16 1.93394 -0.00001 0.00000 -0.00008 -0.00008 1.93386 A17 1.90692 -0.00001 0.00000 -0.00012 -0.00012 1.90681 A18 1.90692 -0.00001 0.00000 -0.00012 -0.00012 1.90681 A19 1.94764 0.00002 0.00000 0.00013 0.00013 1.94777 A20 1.92229 0.00001 0.00000 0.00008 0.00008 1.92237 A21 1.92309 0.00000 0.00000 -0.00002 -0.00002 1.92307 A22 1.90134 -0.00001 0.00000 -0.00008 -0.00008 1.90126 A23 1.87784 -0.00001 0.00000 -0.00007 -0.00007 1.87777 A24 1.89018 0.00000 0.00000 -0.00006 -0.00006 1.89013 A25 1.94764 0.00002 0.00000 0.00013 0.00013 1.94777 A26 1.92309 0.00000 0.00000 -0.00002 -0.00002 1.92307 A27 1.92229 0.00001 0.00000 0.00008 0.00008 1.92237 A28 1.87784 -0.00001 0.00000 -0.00007 -0.00007 1.87777 A29 1.90134 -0.00001 0.00000 -0.00008 -0.00008 1.90126 A30 1.89018 0.00000 0.00000 -0.00006 -0.00006 1.89013 A31 1.88024 0.00001 0.00000 0.00002 0.00002 1.88026 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.02244 0.00001 0.00000 0.00010 0.00010 -1.02234 D3 1.02244 -0.00001 0.00000 -0.00010 -0.00010 1.02234 D4 -1.05838 0.00000 0.00000 -0.00001 -0.00001 -1.05839 D5 1.06077 0.00001 0.00000 0.00009 0.00009 1.06087 D6 3.10566 -0.00001 0.00000 -0.00011 -0.00011 3.10555 D7 1.05838 0.00000 0.00000 0.00001 0.00001 1.05839 D8 -3.10566 0.00001 0.00000 0.00011 0.00011 -3.10555 D9 -1.06077 -0.00001 0.00000 -0.00009 -0.00009 -1.06087 D10 1.09131 0.00000 0.00000 0.00004 0.00004 1.09134 D11 -1.09131 0.00000 0.00000 -0.00004 -0.00004 -1.09134 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05383 0.00000 0.00000 0.00008 0.00008 -1.05375 D14 3.04675 0.00000 0.00000 0.00001 0.00001 3.04675 D15 0.99646 0.00000 0.00000 0.00004 0.00004 0.99650 D16 -3.04675 0.00000 0.00000 -0.00001 -0.00001 -3.04675 D17 1.05383 0.00000 0.00000 -0.00008 -0.00008 1.05375 D18 -0.99646 0.00000 0.00000 -0.00004 -0.00004 -0.99650 D19 -1.16327 0.00000 0.00000 -0.00004 -0.00004 -1.16331 D20 0.95076 0.00000 0.00000 0.00000 0.00000 0.95076 D21 3.03495 0.00000 0.00000 -0.00003 -0.00003 3.03492 D22 1.02992 0.00001 0.00000 0.00013 0.00013 1.03005 D23 -3.13923 0.00001 0.00000 0.00018 0.00018 -3.13906 D24 -1.05504 0.00001 0.00000 0.00014 0.00014 -1.05490 D25 3.13187 -0.00001 0.00000 -0.00014 -0.00014 3.13172 D26 -1.03729 -0.00001 0.00000 -0.00010 -0.00010 -1.03739 D27 1.04690 -0.00001 0.00000 -0.00013 -0.00013 1.04677 D28 1.16327 0.00000 0.00000 0.00004 0.00004 1.16331 D29 -3.03495 0.00000 0.00000 0.00003 0.00003 -3.03492 D30 -0.95076 0.00000 0.00000 0.00000 0.00000 -0.95076 D31 -1.02992 -0.00001 0.00000 -0.00013 -0.00013 -1.03005 D32 1.05504 -0.00001 0.00000 -0.00014 -0.00014 1.05490 D33 3.13923 -0.00001 0.00000 -0.00018 -0.00018 3.13906 D34 -3.13187 0.00001 0.00000 0.00014 0.00014 -3.13172 D35 -1.04690 0.00001 0.00000 0.00013 0.00013 -1.04677 D36 1.03729 0.00001 0.00000 0.00010 0.00010 1.03739 D37 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D38 -1.05920 0.00001 0.00000 0.00012 0.00012 -1.05908 D39 1.05920 -0.00001 0.00000 -0.00012 -0.00012 1.05908 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000365 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-2.698828D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5259 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0918 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5264 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0944 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0944 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5244 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5244 -DE/DX = 0.0 ! ! R10 R(3,12) 1.4415 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0921 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0923 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0945 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0921 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0945 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0923 -DE/DX = 0.0 ! ! R17 R(12,13) 0.967 -DE/DX = 0.0 ! ! A1 A(2,1,16) 110.2373 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.7551 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.7551 -DE/DX = 0.0 ! ! A4 A(16,1,17) 107.4004 -DE/DX = 0.0 ! ! A5 A(16,1,18) 107.4004 -DE/DX = 0.0 ! ! A6 A(17,1,18) 108.0914 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.2626 -DE/DX = 0.0 ! ! A8 A(1,2,14) 110.0335 -DE/DX = 0.0 ! ! A9 A(1,2,15) 110.0335 -DE/DX = 0.0 ! ! A10 A(3,2,14) 107.2598 -DE/DX = 0.0 ! ! A11 A(3,2,15) 107.2598 -DE/DX = 0.0 ! ! A12 A(14,2,15) 106.5946 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.9061 -DE/DX = 0.0 ! ! A14 A(2,3,8) 111.9061 -DE/DX = 0.0 ! ! A15 A(2,3,12) 103.4086 -DE/DX = 0.0 ! ! A16 A(4,3,8) 110.8066 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.2587 -DE/DX = 0.0 ! ! A18 A(8,3,12) 109.2587 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.5915 -DE/DX = 0.0 ! ! A20 A(3,4,6) 110.1392 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.1851 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.9385 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.592 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.2995 -DE/DX = 0.0 ! ! A25 A(3,8,9) 111.5915 -DE/DX = 0.0 ! ! A26 A(3,8,10) 110.1851 -DE/DX = 0.0 ! ! A27 A(3,8,11) 110.1392 -DE/DX = 0.0 ! ! A28 A(9,8,10) 107.592 -DE/DX = 0.0 ! ! A29 A(9,8,11) 108.9385 -DE/DX = 0.0 ! ! A30 A(10,8,11) 108.2995 -DE/DX = 0.0 ! ! A31 A(3,12,13) 107.7297 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(16,1,2,14) -58.5816 -DE/DX = 0.0 ! ! D3 D(16,1,2,15) 58.5816 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) -60.6406 -DE/DX = 0.0 ! ! D5 D(17,1,2,14) 60.7778 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) 177.941 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) 60.6406 -DE/DX = 0.0 ! ! D8 D(18,1,2,14) -177.941 -DE/DX = 0.0 ! ! D9 D(18,1,2,15) -60.7778 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 62.5272 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -62.5272 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D13 D(14,2,3,4) -60.3798 -DE/DX = 0.0 ! ! D14 D(14,2,3,8) 174.5657 -DE/DX = 0.0 ! ! D15 D(14,2,3,12) 57.093 -DE/DX = 0.0 ! ! D16 D(15,2,3,4) -174.5657 -DE/DX = 0.0 ! ! D17 D(15,2,3,8) 60.3798 -DE/DX = 0.0 ! ! D18 D(15,2,3,12) -57.093 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -66.6504 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) 54.4748 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 173.8901 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 59.0099 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) -179.8649 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -60.4496 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) 179.4426 -DE/DX = 0.0 ! ! D26 D(12,3,4,6) -59.4322 -DE/DX = 0.0 ! ! D27 D(12,3,4,7) 59.9831 -DE/DX = 0.0 ! ! D28 D(2,3,8,9) 66.6504 -DE/DX = 0.0 ! ! D29 D(2,3,8,10) -173.8901 -DE/DX = 0.0 ! ! D30 D(2,3,8,11) -54.4748 -DE/DX = 0.0 ! ! D31 D(4,3,8,9) -59.0099 -DE/DX = 0.0 ! ! D32 D(4,3,8,10) 60.4496 -DE/DX = 0.0 ! ! D33 D(4,3,8,11) 179.8649 -DE/DX = 0.0 ! ! D34 D(12,3,8,9) -179.4426 -DE/DX = 0.0 ! ! D35 D(12,3,8,10) -59.9831 -DE/DX = 0.0 ! ! D36 D(12,3,8,11) 59.4322 -DE/DX = 0.0 ! ! D37 D(2,3,12,13) 180.0 -DE/DX = 0.0 ! ! D38 D(4,3,12,13) -60.6878 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 4 hours 9 minutes 39.1 seconds. File lengths (MBytes): RWF= 12115 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 00:04:04 2016.