Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Volumes/homes/Wrok (3rd Yr)/Labs/Y3CP/Trans_Chair/Gau-735.inp" -scrdir="/Volumes/homes/Wrok (3rd Yr)/Labs/Y3CP/Trans_Chair/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 759. 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. 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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: EM64M-G09RevD.01 24-Apr-2013 4-Feb-2014 ****************************************** %chk=PG_Trans_Chair_OP_631G_2.chk ---------------------------------------------------------------------- # opt=(calcall,tight,ts,modredundant) rb3lyp/6-31g(d) scrf=check geom= connectivity ---------------------------------------------------------------------- 1/5=1,7=10,10=4,14=-1,18=120,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,7=10,10=4,14=-1,18=20,26=3/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=2,74=-5,116=1,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,7=10,10=4,14=-1,18=20,26=3/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97723 1.20637 0.25665 C 1.41241 -0.00002 -0.27758 H 1.30073 2.1258 -0.19918 H 0.8232 1.27881 1.31733 H 1.80412 -0.00007 -1.2796 C 0.97722 -1.20636 0.25673 H 1.30069 -2.12583 -0.19903 H 0.82309 -1.27868 1.31739 C -0.97722 -1.20636 -0.25673 C -1.41241 -0.00002 0.27758 H -0.82309 -1.27868 -1.31739 H -1.30069 -2.12583 0.19903 H -1.80412 -0.00007 1.2796 C -0.97723 1.20637 -0.25665 H -1.30073 2.1258 0.19918 H -0.8232 1.27881 -1.31733 Add virtual bond connecting atoms C9 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C1 Dist= 3.82D+00. The following ModRedundant input section has been read: B 1 14 D B 6 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.0208 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.076 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0063 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8903 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 101.8463 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.8145 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 100.5553 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 96.438 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 118.1788 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 120.5297 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 118.1774 calculate D2E/DX2 analytically ! ! A10 A(2,6,7) 119.0083 calculate D2E/DX2 analytically ! ! A11 A(2,6,8) 118.8905 calculate D2E/DX2 analytically ! ! A12 A(2,6,9) 101.8438 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8164 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 100.552 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 96.4367 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 101.8438 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 96.4367 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 100.552 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 118.8905 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0083 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 113.8164 calculate D2E/DX2 analytically ! ! A22 A(9,10,13) 118.1774 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 120.5297 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 118.1788 calculate D2E/DX2 analytically ! ! A25 A(1,14,10) 101.8463 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 100.5553 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 96.438 calculate D2E/DX2 analytically ! ! A28 A(10,14,15) 119.0063 calculate D2E/DX2 analytically ! ! A29 A(10,14,16) 118.8903 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8145 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -18.051 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -177.7445 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -164.4868 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 35.8197 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,5) 91.2369 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,6) -68.4566 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,10) 54.9434 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 177.8364 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -66.419 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,10) 177.8364 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -59.2706 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 56.474 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,10) -66.419 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 56.474 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 172.2186 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,7) 177.7433 calculate D2E/DX2 analytically ! ! D17 D(1,2,6,8) -35.813 calculate D2E/DX2 analytically ! ! D18 D(1,2,6,9) 68.4603 calculate D2E/DX2 analytically ! ! D19 D(5,2,6,7) 18.0495 calculate D2E/DX2 analytically ! ! D20 D(5,2,6,8) 164.4933 calculate D2E/DX2 analytically ! ! D21 D(5,2,6,9) -91.2335 calculate D2E/DX2 analytically ! ! D22 D(2,6,9,10) -54.9529 calculate D2E/DX2 analytically ! ! D23 D(2,6,9,11) 66.4087 calculate D2E/DX2 analytically ! ! D24 D(2,6,9,12) -177.8459 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) -177.8459 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) -56.4843 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) 59.2611 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) 66.4087 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) -172.2297 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) -56.4843 calculate D2E/DX2 analytically ! ! D31 D(6,9,10,13) -91.2335 calculate D2E/DX2 analytically ! ! D32 D(6,9,10,14) 68.4603 calculate D2E/DX2 analytically ! ! D33 D(11,9,10,13) 164.4933 calculate D2E/DX2 analytically ! ! D34 D(11,9,10,14) -35.813 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,13) 18.0495 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,14) 177.7433 calculate D2E/DX2 analytically ! ! D37 D(9,10,14,1) -68.4566 calculate D2E/DX2 analytically ! ! D38 D(9,10,14,15) -177.7445 calculate D2E/DX2 analytically ! ! D39 D(9,10,14,16) 35.8197 calculate D2E/DX2 analytically ! ! D40 D(13,10,14,1) 91.2369 calculate D2E/DX2 analytically ! ! D41 D(13,10,14,15) -18.051 calculate D2E/DX2 analytically ! ! D42 D(13,10,14,16) -164.4868 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977227 1.206373 0.256649 2 6 0 1.412411 -0.000019 -0.277581 3 1 0 1.300733 2.125798 -0.199182 4 1 0 0.823199 1.278805 1.317330 5 1 0 1.804119 -0.000069 -1.279600 6 6 0 0.977222 -1.206356 0.256727 7 1 0 1.300685 -2.125834 -0.199027 8 1 0 0.823088 -1.278684 1.317393 9 6 0 -0.977222 -1.206356 -0.256727 10 6 0 -1.412411 -0.000019 0.277581 11 1 0 -0.823088 -1.278684 -1.317393 12 1 0 -1.300685 -2.125834 0.199027 13 1 0 -1.804119 -0.000069 1.279600 14 6 0 -0.977227 1.206373 -0.256649 15 1 0 -1.300733 2.125798 0.199182 16 1 0 -0.823199 1.278805 -1.317330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389305 0.000000 3 H 1.076002 2.130192 0.000000 4 H 1.074251 2.127511 1.801456 0.000000 5 H 2.121159 1.075861 2.437214 3.056431 0.000000 6 C 2.412729 1.389289 3.378722 2.706405 2.121129 7 H 3.378738 2.130198 4.251632 3.757512 2.437203 8 H 2.706371 2.127493 3.757478 2.557489 3.056411 9 C 3.147171 2.676944 4.036786 3.448941 3.199571 10 C 2.676974 2.878858 3.479591 2.777485 3.573637 11 H 3.448804 2.777346 4.165514 4.024025 2.922071 12 H 4.036807 3.479531 5.000232 4.165699 4.042898 13 H 3.199659 3.573637 4.043045 2.922284 4.423673 14 C 2.020734 2.676974 2.457183 2.392528 3.199659 15 H 2.457183 3.479591 2.631790 2.545337 4.043045 16 H 2.392528 2.777485 2.545337 3.106776 2.922284 6 7 8 9 10 6 C 0.000000 7 H 1.076002 0.000000 8 H 1.074244 1.801469 0.000000 9 C 2.020764 2.457159 2.392530 0.000000 10 C 2.676944 3.479531 2.777346 1.389289 0.000000 11 H 2.392530 2.545352 3.106766 1.074244 2.127493 12 H 2.457159 2.631648 2.545352 1.076002 2.130198 13 H 3.199571 4.042898 2.922071 2.121129 1.075861 14 C 3.147171 4.036807 3.448804 2.412729 1.389305 15 H 4.036786 5.000232 4.165514 3.378722 2.130192 16 H 3.448941 4.165699 4.024025 2.706405 2.127511 11 12 13 14 15 11 H 0.000000 12 H 1.801469 0.000000 13 H 3.056411 2.437203 0.000000 14 C 2.706371 3.378738 2.121159 0.000000 15 H 3.757478 4.251632 2.437214 1.076002 0.000000 16 H 2.557489 3.757512 3.056431 1.074251 1.801456 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000038 1.010367 1.206373 2 6 0 -0.627300 1.295550 -0.000019 3 1 0 -0.523101 1.207454 2.125798 4 1 0 1.064973 1.130861 1.278805 5 1 0 -1.695958 1.419841 -0.000069 6 6 0 0.000038 1.010382 -1.206356 7 1 0 -0.522939 1.207447 -2.125834 8 1 0 1.065063 1.130770 -1.278684 9 6 0 -0.000038 -1.010382 -1.206356 10 6 0 0.627300 -1.295550 -0.000019 11 1 0 -1.065063 -1.130770 -1.278684 12 1 0 0.522939 -1.207447 -2.125834 13 1 0 1.695958 -1.419841 -0.000069 14 6 0 0.000038 -1.010367 1.206373 15 1 0 0.523101 -1.207454 2.125798 16 1 0 -1.064973 -1.130861 1.278805 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895564 4.0334564 2.4711516 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7446050600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.86D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554441230 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 8.36D+01 5.98D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.87D+01 9.62D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 5.86D-01 1.82D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 4.29D-03 1.02D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 8.66D-06 5.30D-04. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.20D-08 2.59D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.27D-11 5.62D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.38D-14 2.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.57D-15 Solved reduced A of dimension 165 with 27 vectors. Isotropic polarizability for W= 0.000000 65.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18065 -10.18065 -10.18064 -10.18064 -10.16429 Alpha occ. eigenvalues -- -10.16429 -0.80942 -0.75409 -0.69867 -0.63361 Alpha occ. eigenvalues -- -0.55681 -0.54557 -0.47455 -0.45426 -0.43563 Alpha occ. eigenvalues -- -0.40541 -0.37429 -0.36274 -0.35920 -0.35150 Alpha occ. eigenvalues -- -0.33790 -0.25140 -0.19863 Alpha virt. eigenvalues -- 0.00319 0.05031 0.11102 0.11483 0.13346 Alpha virt. eigenvalues -- 0.14412 0.15291 0.15854 0.19327 0.19529 Alpha virt. eigenvalues -- 0.20366 0.20549 0.22951 0.31509 0.32007 Alpha virt. eigenvalues -- 0.36218 0.36527 0.50415 0.50723 0.51350 Alpha virt. eigenvalues -- 0.52531 0.57455 0.57514 0.60771 0.63212 Alpha virt. eigenvalues -- 0.63417 0.65707 0.67286 0.73327 0.75329 Alpha virt. eigenvalues -- 0.80027 0.81749 0.82570 0.85334 0.87111 Alpha virt. eigenvalues -- 0.87614 0.88492 0.91305 0.95034 0.95383 Alpha virt. eigenvalues -- 0.96016 0.97167 0.99105 1.07675 1.17187 Alpha virt. eigenvalues -- 1.18946 1.22743 1.23552 1.38007 1.39785 Alpha virt. eigenvalues -- 1.41914 1.54310 1.56237 1.56299 1.73323 Alpha virt. eigenvalues -- 1.74424 1.74792 1.79717 1.81751 1.90168 Alpha virt. eigenvalues -- 1.99367 2.02579 2.04817 2.07404 2.08751 Alpha virt. eigenvalues -- 2.10229 2.24485 2.27046 2.27315 2.27740 Alpha virt. eigenvalues -- 2.30171 2.30980 2.33065 2.50905 2.54261 Alpha virt. eigenvalues -- 2.60279 2.60510 2.77883 2.81345 2.86812 Alpha virt. eigenvalues -- 2.89769 4.17395 4.27044 4.28232 4.41839 Alpha virt. eigenvalues -- 4.42263 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088377 0.566663 0.362198 0.377040 -0.054909 -0.046241 2 C 0.566663 4.786068 -0.028258 -0.033451 0.379929 0.566688 3 H 0.362198 -0.028258 0.574604 -0.042446 -0.007561 0.005821 4 H 0.377040 -0.033451 -0.042446 0.571752 0.005997 -0.009256 5 H -0.054909 0.379929 -0.007561 0.005997 0.617882 -0.054910 6 C -0.046241 0.566688 0.005821 -0.009256 -0.054910 5.088383 7 H 0.005821 -0.028257 -0.000231 -0.000096 -0.007561 0.362198 8 H -0.009257 -0.033453 -0.000096 0.005311 0.005997 0.377041 9 C -0.023379 -0.038314 0.000595 -0.000203 -0.001120 0.137288 10 C -0.038314 -0.052433 0.001938 -0.006970 -0.000375 -0.038314 11 H -0.000203 -0.006971 -0.000044 0.000080 0.001550 -0.020605 12 H 0.000595 0.001938 -0.000002 -0.000044 -0.000045 -0.008698 13 H -0.001118 -0.000375 -0.000045 0.001549 0.000027 -0.001120 14 C 0.137322 -0.038314 -0.008699 -0.020606 -0.001118 -0.023379 15 H -0.008699 0.001938 -0.000769 -0.002029 -0.000045 0.000595 16 H -0.020606 -0.006970 -0.002029 0.002257 0.001549 -0.000203 7 8 9 10 11 12 1 C 0.005821 -0.009257 -0.023379 -0.038314 -0.000203 0.000595 2 C -0.028257 -0.033453 -0.038314 -0.052433 -0.006971 0.001938 3 H -0.000231 -0.000096 0.000595 0.001938 -0.000044 -0.000002 4 H -0.000096 0.005311 -0.000203 -0.006970 0.000080 -0.000044 5 H -0.007561 0.005997 -0.001120 -0.000375 0.001550 -0.000045 6 C 0.362198 0.377041 0.137288 -0.038314 -0.020605 -0.008698 7 H 0.574599 -0.042446 -0.008698 0.001938 -0.002029 -0.000770 8 H -0.042446 0.571750 -0.020605 -0.006971 0.002257 -0.002029 9 C -0.008698 -0.020605 5.088383 0.566688 0.377041 0.362198 10 C 0.001938 -0.006971 0.566688 4.786068 -0.033453 -0.028257 11 H -0.002029 0.002257 0.377041 -0.033453 0.571750 -0.042446 12 H -0.000770 -0.002029 0.362198 -0.028257 -0.042446 0.574599 13 H -0.000045 0.001550 -0.054910 0.379929 0.005997 -0.007561 14 C 0.000595 -0.000203 -0.046241 0.566663 -0.009257 0.005821 15 H -0.000002 -0.000044 0.005821 -0.028258 -0.000096 -0.000231 16 H -0.000044 0.000080 -0.009256 -0.033451 0.005311 -0.000096 13 14 15 16 1 C -0.001118 0.137322 -0.008699 -0.020606 2 C -0.000375 -0.038314 0.001938 -0.006970 3 H -0.000045 -0.008699 -0.000769 -0.002029 4 H 0.001549 -0.020606 -0.002029 0.002257 5 H 0.000027 -0.001118 -0.000045 0.001549 6 C -0.001120 -0.023379 0.000595 -0.000203 7 H -0.000045 0.000595 -0.000002 -0.000044 8 H 0.001550 -0.000203 -0.000044 0.000080 9 C -0.054910 -0.046241 0.005821 -0.009256 10 C 0.379929 0.566663 -0.028258 -0.033451 11 H 0.005997 -0.009257 -0.000096 0.005311 12 H -0.007561 0.005821 -0.000231 -0.000096 13 H 0.617882 -0.054909 -0.007561 0.005997 14 C -0.054909 5.088377 0.362198 0.377040 15 H -0.007561 0.362198 0.574604 -0.042446 16 H 0.005997 0.377040 -0.042446 0.571752 Mulliken charges: 1 1 C -0.335290 2 C -0.036426 3 H 0.145027 4 H 0.151117 5 H 0.114711 6 C -0.335287 7 H 0.145030 8 H 0.151118 9 C -0.335287 10 C -0.036426 11 H 0.151118 12 H 0.145030 13 H 0.114711 14 C -0.335290 15 H 0.145027 16 H 0.151117 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039145 2 C 0.078285 6 C -0.039140 9 C -0.039140 10 C 0.078285 14 C -0.039145 APT charges: 1 1 C 0.104954 2 C -0.176680 3 H 0.001569 4 H -0.022402 5 H 0.008432 6 C 0.104943 7 H 0.001582 8 H -0.022397 9 C 0.104943 10 C -0.176680 11 H -0.022397 12 H 0.001582 13 H 0.008432 14 C 0.104954 15 H 0.001569 16 H -0.022402 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084121 2 C -0.168249 6 C 0.084128 9 C 0.084128 10 C -0.168249 14 C 0.084121 Electronic spatial extent (au): = 567.6704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6905 YY= -42.6492 ZZ= -35.4616 XY= 0.0054 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2433 YY= -4.7155 ZZ= 2.4722 XY= 0.0054 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0010 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0003 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.4061 YYYY= -374.0090 ZZZZ= -312.5121 XXXY= 29.2282 XXXZ= 0.0000 YYYX= 32.9229 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.5239 XXZZ= -70.1132 YYZZ= -109.9915 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.2026 N-N= 2.317446050600D+02 E-N=-1.005883992842D+03 KE= 2.325119789988D+02 Symmetry A KE= 1.167752463707D+02 Symmetry B KE= 1.157367326281D+02 Exact polarizability: 55.946 -8.825 66.337 0.000 0.000 75.281 Approx polarizability: 86.236 -21.500 115.266 0.000 0.000 121.010 Calling FoFJK, ICntrl= 100127 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 -0.005729920 0.001946650 -0.004164793 2 6 0.008952598 0.000001403 0.004000431 3 1 0.003770420 0.008014764 -0.002735382 4 1 -0.000674078 0.001074715 0.009254692 5 1 0.002566623 0.000001256 -0.009805534 6 6 -0.005724027 -0.001947968 -0.004166798 7 1 0.003772378 -0.008014216 -0.002733524 8 1 -0.000674010 -0.001076604 0.009258773 9 6 0.005724027 -0.001947968 0.004166798 10 6 -0.008952598 0.000001403 -0.004000431 11 1 0.000674010 -0.001076604 -0.009258773 12 1 -0.003772378 -0.008014216 0.002733524 13 1 -0.002566623 0.000001256 0.009805534 14 6 0.005729920 0.001946650 0.004164793 15 1 -0.003770420 0.008014764 0.002735382 16 1 0.000674078 0.001074715 -0.009254692 ------------------------------------------------------------------- Cartesian Forces: Max 0.009805534 RMS 0.005217116 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012504507 RMS 0.004199553 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03904 0.00495 0.00810 0.00985 0.01198 Eigenvalues --- 0.01532 0.02500 0.02651 0.03849 0.03973 Eigenvalues --- 0.04173 0.04303 0.05349 0.05422 0.05500 Eigenvalues --- 0.05604 0.05683 0.05853 0.06163 0.06860 Eigenvalues --- 0.06989 0.07273 0.08331 0.10901 0.11933 Eigenvalues --- 0.13779 0.14586 0.15188 0.37520 0.37930 Eigenvalues --- 0.38050 0.38158 0.38186 0.38298 0.38307 Eigenvalues --- 0.38592 0.38668 0.38731 0.38931 0.45542 Eigenvalues --- 0.49256 0.51970 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D36 D38 1 0.56564 -0.56561 0.11304 0.11304 0.11304 D2 D19 D35 D1 D41 1 0.11304 0.11016 0.11016 0.11015 0.11015 RFO step: Lambda0=4.297090773D-10 Lambda=-4.45455662D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01617395 RMS(Int)= 0.00045091 Iteration 2 RMS(Cart)= 0.00032826 RMS(Int)= 0.00027130 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00027130 ClnCor: largest displacement from symmetrization is 3.65D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62541 0.01250 0.00000 0.02808 0.02808 2.65349 R2 2.03335 0.00914 0.00000 0.02417 0.02417 2.05752 R3 2.03004 0.00931 0.00000 0.02478 0.02478 2.05482 R4 3.81863 0.00289 0.00000 -0.04269 -0.04269 3.77594 R5 2.03308 0.01006 0.00000 0.02599 0.02599 2.05907 R6 2.62538 0.01250 0.00000 0.02811 0.02811 2.65349 R7 2.03335 0.00914 0.00000 0.02417 0.02417 2.05752 R8 2.03003 0.00931 0.00000 0.02479 0.02479 2.05482 R9 3.81869 0.00290 0.00000 -0.04276 -0.04276 3.77593 R10 2.62538 0.01250 0.00000 0.02811 0.02811 2.65349 R11 2.03003 0.00931 0.00000 0.02479 0.02479 2.05482 R12 2.03335 0.00914 0.00000 0.02417 0.02417 2.05752 R13 2.03308 0.01006 0.00000 0.02599 0.02599 2.05907 R14 2.62541 0.01250 0.00000 0.02808 0.02808 2.65349 R15 2.03335 0.00914 0.00000 0.02417 0.02417 2.05752 R16 2.03004 0.00931 0.00000 0.02478 0.02478 2.05482 A1 2.07705 0.00002 0.00000 -0.00672 -0.00741 2.06964 A2 2.07503 -0.00028 0.00000 -0.01044 -0.01096 2.06407 A3 1.77755 0.00059 0.00000 0.02090 0.02091 1.79846 A4 1.98644 -0.00043 0.00000 -0.01497 -0.01550 1.97094 A5 1.75502 0.00088 0.00000 0.02448 0.02445 1.77947 A6 1.68316 -0.00026 0.00000 0.01148 0.01160 1.69476 A7 2.06261 -0.00022 0.00000 -0.00592 -0.00628 2.05633 A8 2.10364 0.00012 0.00000 -0.00499 -0.00561 2.09803 A9 2.06258 -0.00022 0.00000 -0.00589 -0.00626 2.05633 A10 2.07709 0.00002 0.00000 -0.00674 -0.00744 2.06965 A11 2.07503 -0.00028 0.00000 -0.01045 -0.01097 2.06406 A12 1.77751 0.00059 0.00000 0.02093 0.02093 1.79845 A13 1.98647 -0.00043 0.00000 -0.01500 -0.01553 1.97094 A14 1.75496 0.00088 0.00000 0.02454 0.02451 1.77947 A15 1.68314 -0.00026 0.00000 0.01151 0.01163 1.69477 A16 1.77751 0.00059 0.00000 0.02093 0.02093 1.79845 A17 1.68314 -0.00026 0.00000 0.01151 0.01163 1.69477 A18 1.75496 0.00088 0.00000 0.02454 0.02451 1.77947 A19 2.07503 -0.00028 0.00000 -0.01045 -0.01097 2.06406 A20 2.07709 0.00002 0.00000 -0.00674 -0.00744 2.06965 A21 1.98647 -0.00043 0.00000 -0.01500 -0.01553 1.97094 A22 2.06258 -0.00022 0.00000 -0.00589 -0.00626 2.05633 A23 2.10364 0.00012 0.00000 -0.00499 -0.00561 2.09803 A24 2.06261 -0.00022 0.00000 -0.00592 -0.00628 2.05633 A25 1.77755 0.00059 0.00000 0.02090 0.02091 1.79846 A26 1.75502 0.00088 0.00000 0.02448 0.02445 1.77947 A27 1.68316 -0.00026 0.00000 0.01148 0.01160 1.69476 A28 2.07705 0.00002 0.00000 -0.00672 -0.00741 2.06964 A29 2.07503 -0.00028 0.00000 -0.01044 -0.01096 2.06407 A30 1.98644 -0.00043 0.00000 -0.01497 -0.01550 1.97094 D1 -0.31505 -0.00131 0.00000 -0.05599 -0.05579 -0.37084 D2 -3.10223 -0.00026 0.00000 -0.00201 -0.00187 -3.10410 D3 -2.87084 0.00012 0.00000 0.00784 0.00767 -2.86317 D4 0.62517 0.00116 0.00000 0.06183 0.06159 0.68676 D5 1.59238 0.00016 0.00000 -0.01518 -0.01515 1.57723 D6 -1.19479 0.00121 0.00000 0.03880 0.03876 -1.15603 D7 0.95894 -0.00060 0.00000 -0.01135 -0.01162 0.94733 D8 3.10383 -0.00005 0.00000 -0.00208 -0.00211 3.10172 D9 -1.15923 -0.00037 0.00000 -0.00938 -0.00954 -1.16877 D10 3.10383 -0.00005 0.00000 -0.00208 -0.00211 3.10172 D11 -1.03447 0.00051 0.00000 0.00719 0.00740 -1.02706 D12 0.98566 0.00018 0.00000 -0.00011 -0.00003 0.98562 D13 -1.15923 -0.00037 0.00000 -0.00938 -0.00954 -1.16877 D14 0.98566 0.00018 0.00000 -0.00011 -0.00003 0.98562 D15 3.00578 -0.00014 0.00000 -0.00742 -0.00747 2.99831 D16 3.10221 0.00026 0.00000 0.00205 0.00192 3.10412 D17 -0.62505 -0.00116 0.00000 -0.06191 -0.06167 -0.68672 D18 1.19486 -0.00121 0.00000 -0.03883 -0.03879 1.15607 D19 0.31502 0.00131 0.00000 0.05604 0.05584 0.37086 D20 2.87095 -0.00012 0.00000 -0.00792 -0.00775 2.86320 D21 -1.59233 -0.00016 0.00000 0.01516 0.01513 -1.57720 D22 -0.95911 0.00060 0.00000 0.01143 0.01170 -0.94741 D23 1.15905 0.00037 0.00000 0.00948 0.00964 1.16869 D24 -3.10400 0.00005 0.00000 0.00216 0.00219 -3.10181 D25 -3.10400 0.00005 0.00000 0.00216 0.00219 -3.10181 D26 -0.98584 -0.00018 0.00000 0.00020 0.00012 -0.98571 D27 1.03430 -0.00051 0.00000 -0.00711 -0.00732 1.02698 D28 1.15905 0.00037 0.00000 0.00948 0.00964 1.16869 D29 -3.00598 0.00015 0.00000 0.00752 0.00757 -2.99841 D30 -0.98584 -0.00018 0.00000 0.00020 0.00012 -0.98571 D31 -1.59233 -0.00016 0.00000 0.01516 0.01513 -1.57720 D32 1.19486 -0.00121 0.00000 -0.03883 -0.03879 1.15607 D33 2.87095 -0.00012 0.00000 -0.00792 -0.00775 2.86320 D34 -0.62505 -0.00116 0.00000 -0.06191 -0.06167 -0.68672 D35 0.31502 0.00131 0.00000 0.05604 0.05584 0.37086 D36 3.10221 0.00026 0.00000 0.00205 0.00192 3.10412 D37 -1.19479 0.00121 0.00000 0.03880 0.03876 -1.15603 D38 -3.10223 -0.00026 0.00000 -0.00201 -0.00187 -3.10410 D39 0.62517 0.00116 0.00000 0.06183 0.06159 0.68676 D40 1.59238 0.00016 0.00000 -0.01518 -0.01515 1.57723 D41 -0.31505 -0.00131 0.00000 -0.05599 -0.05579 -0.37084 D42 -2.87084 0.00012 0.00000 0.00784 0.00767 -2.86317 Item Value Threshold Converged? Maximum Force 0.012505 0.000015 NO RMS Force 0.004200 0.000010 NO Maximum Displacement 0.036478 0.000060 NO RMS Displacement 0.016041 0.000040 NO Predicted change in Energy=-2.350297D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967271 1.217320 0.250060 2 6 0 1.430286 -0.000008 -0.274737 3 1 0 1.316625 2.145101 -0.200101 4 1 0 0.828062 1.294555 1.325707 5 1 0 1.818292 -0.000026 -1.292925 6 6 0 0.967259 -1.217313 0.250097 7 1 0 1.316618 -2.145118 -0.200014 8 1 0 0.828017 -1.294497 1.325742 9 6 0 -0.967259 -1.217313 -0.250097 10 6 0 -1.430286 -0.000008 0.274737 11 1 0 -0.828017 -1.294497 -1.325742 12 1 0 -1.316618 -2.145118 0.200014 13 1 0 -1.818292 -0.000026 1.292925 14 6 0 -0.967271 1.217320 -0.250060 15 1 0 -1.316625 2.145101 0.200101 16 1 0 -0.828062 1.294555 -1.325707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404166 0.000000 3 H 1.088794 2.149414 0.000000 4 H 1.087364 2.144759 1.813894 0.000000 5 H 2.141721 1.089612 2.459168 3.084433 0.000000 6 C 2.434633 1.404164 3.410361 2.736019 2.141719 7 H 3.410366 2.149419 4.290219 3.794451 2.459177 8 H 2.736002 2.144753 3.794440 2.589053 3.084431 9 C 3.149604 2.688989 4.065029 3.466385 3.213810 10 C 2.689010 2.912867 3.517454 2.807235 3.607052 11 H 3.466329 2.807178 4.206827 4.059061 2.946130 12 H 4.065051 3.517437 5.049756 4.206921 4.081414 13 H 3.213854 3.607052 4.081470 2.946219 4.462215 14 C 1.998143 2.689010 2.465655 2.390027 3.213854 15 H 2.465655 3.517454 2.663487 2.567119 4.081470 16 H 2.390027 2.807235 2.567119 3.126139 2.946219 6 7 8 9 10 6 C 0.000000 7 H 1.088793 0.000000 8 H 1.087363 1.813895 0.000000 9 C 1.998138 2.465649 2.390030 0.000000 10 C 2.688989 3.517437 2.807178 1.404164 0.000000 11 H 2.390030 2.567153 3.126151 1.087363 2.144753 12 H 2.465649 2.663447 2.567153 1.088793 2.149419 13 H 3.213810 4.081414 2.946130 2.141719 1.089612 14 C 3.149604 4.065051 3.466329 2.434633 1.404166 15 H 4.065029 5.049756 4.206827 3.410361 2.149414 16 H 3.466385 4.206921 4.059061 2.736019 2.144759 11 12 13 14 15 11 H 0.000000 12 H 1.813895 0.000000 13 H 3.084431 2.459177 0.000000 14 C 2.736002 3.410366 2.141721 0.000000 15 H 3.794440 4.290219 2.459168 1.088794 0.000000 16 H 2.589053 3.794451 3.084433 1.087364 1.813894 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000019 0.999071 1.217319 2 6 0 -0.624008 1.315984 -0.000008 3 1 0 -0.523297 1.224623 2.145101 4 1 0 1.076231 1.133540 1.294555 5 1 0 -1.706904 1.436774 -0.000026 6 6 0 0.000019 0.999069 -1.217314 7 1 0 -0.523210 1.224638 -2.145118 8 1 0 1.076276 1.133506 -1.294498 9 6 0 -0.000019 -0.999069 -1.217314 10 6 0 0.624008 -1.315984 -0.000008 11 1 0 -1.076276 -1.133506 -1.294498 12 1 0 0.523210 -1.224638 -2.145118 13 1 0 1.706904 -1.436774 -0.000026 14 6 0 0.000019 -0.999071 1.217319 15 1 0 0.523297 -1.224623 2.145101 16 1 0 -1.076231 -1.133540 1.294555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5180606 4.0156626 2.4430466 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1761767786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.09D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "PG_Trans_Chair_OP_631G_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002010 Ang= 0.23 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556851900 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 8.39D+01 5.58D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.83D+01 9.58D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 5.35D-01 1.91D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 4.17D-03 1.11D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 8.53D-06 5.47D-04. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.13D-08 2.60D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.22D-11 5.50D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.28D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 166 with 27 vectors. Isotropic polarizability for W= 0.000000 67.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001295971 0.000204398 -0.000739746 2 6 0.001421786 0.000000950 0.000790517 3 1 0.000274835 0.000418101 -0.000031747 4 1 0.000135728 0.000147742 0.000499462 5 1 -0.000125569 0.000000072 -0.000609177 6 6 -0.001296366 -0.000204840 -0.000740074 7 1 0.000275000 -0.000417908 -0.000032059 8 1 0.000135961 -0.000148515 0.000499910 9 6 0.001296366 -0.000204840 0.000740074 10 6 -0.001421786 0.000000950 -0.000790517 11 1 -0.000135961 -0.000148515 -0.000499910 12 1 -0.000275000 -0.000417908 0.000032059 13 1 0.000125569 0.000000072 0.000609177 14 6 0.001295971 0.000204398 0.000739746 15 1 -0.000274835 0.000418101 0.000031747 16 1 -0.000135728 0.000147742 -0.000499462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421786 RMS 0.000600515 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000847688 RMS 0.000266621 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.04131 0.00462 0.00725 0.00925 0.01159 Eigenvalues --- 0.01530 0.02402 0.02561 0.03799 0.03952 Eigenvalues --- 0.04220 0.04428 0.05221 0.05337 0.05457 Eigenvalues --- 0.05645 0.05710 0.05798 0.06015 0.07052 Eigenvalues --- 0.07076 0.07419 0.08454 0.10609 0.11591 Eigenvalues --- 0.13731 0.14736 0.15082 0.34618 0.35025 Eigenvalues --- 0.35150 0.35334 0.35406 0.35508 0.35542 Eigenvalues --- 0.35797 0.35860 0.35949 0.36153 0.42323 Eigenvalues --- 0.45592 0.47902 Eigenvectors required to have negative eigenvalues: R9 R4 R14 R1 R10 1 0.56834 -0.56834 0.11150 0.11150 -0.11150 R6 D36 D16 D38 D2 1 -0.11150 -0.10747 -0.10747 -0.10747 -0.10747 RFO step: Lambda0=1.232312863D-12 Lambda=-1.58376989D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00734150 RMS(Int)= 0.00010258 Iteration 2 RMS(Cart)= 0.00007419 RMS(Int)= 0.00007332 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007332 ClnCor: largest displacement from symmetrization is 1.21D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65349 0.00085 0.00000 0.00614 0.00614 2.65963 R2 2.05752 0.00046 0.00000 0.00208 0.00208 2.05960 R3 2.05482 0.00049 0.00000 0.00227 0.00227 2.05709 R4 3.77594 -0.00027 0.00000 -0.05778 -0.05778 3.71816 R5 2.05907 0.00052 0.00000 0.00164 0.00164 2.06071 R6 2.65349 0.00085 0.00000 0.00615 0.00615 2.65963 R7 2.05752 0.00046 0.00000 0.00208 0.00208 2.05960 R8 2.05482 0.00049 0.00000 0.00227 0.00227 2.05709 R9 3.77593 -0.00027 0.00000 -0.05777 -0.05777 3.71816 R10 2.65349 0.00085 0.00000 0.00615 0.00615 2.65963 R11 2.05482 0.00049 0.00000 0.00227 0.00227 2.05709 R12 2.05752 0.00046 0.00000 0.00208 0.00208 2.05960 R13 2.05907 0.00052 0.00000 0.00164 0.00164 2.06071 R14 2.65349 0.00085 0.00000 0.00614 0.00614 2.65963 R15 2.05752 0.00046 0.00000 0.00208 0.00208 2.05960 R16 2.05482 0.00049 0.00000 0.00227 0.00227 2.05709 A1 2.06964 0.00002 0.00000 -0.00548 -0.00560 2.06404 A2 2.06407 -0.00007 0.00000 -0.00499 -0.00518 2.05888 A3 1.79846 0.00009 0.00000 0.01045 0.01048 1.80894 A4 1.97094 -0.00009 0.00000 -0.00764 -0.00779 1.96315 A5 1.77947 0.00009 0.00000 0.00757 0.00757 1.78705 A6 1.69476 0.00005 0.00000 0.01123 0.01124 1.70600 A7 2.05633 -0.00006 0.00000 -0.00273 -0.00283 2.05349 A8 2.09803 0.00003 0.00000 -0.00502 -0.00522 2.09281 A9 2.05633 -0.00006 0.00000 -0.00273 -0.00283 2.05349 A10 2.06965 0.00002 0.00000 -0.00549 -0.00561 2.06404 A11 2.06406 -0.00007 0.00000 -0.00498 -0.00518 2.05888 A12 1.79845 0.00009 0.00000 0.01047 0.01050 1.80894 A13 1.97094 -0.00009 0.00000 -0.00765 -0.00779 1.96315 A14 1.77947 0.00009 0.00000 0.00757 0.00758 1.78705 A15 1.69477 0.00005 0.00000 0.01122 0.01123 1.70600 A16 1.79845 0.00009 0.00000 0.01047 0.01050 1.80894 A17 1.69477 0.00005 0.00000 0.01122 0.01123 1.70600 A18 1.77947 0.00009 0.00000 0.00757 0.00758 1.78705 A19 2.06406 -0.00007 0.00000 -0.00498 -0.00518 2.05888 A20 2.06965 0.00002 0.00000 -0.00549 -0.00561 2.06404 A21 1.97094 -0.00009 0.00000 -0.00765 -0.00779 1.96315 A22 2.05633 -0.00006 0.00000 -0.00273 -0.00283 2.05349 A23 2.09803 0.00003 0.00000 -0.00502 -0.00522 2.09281 A24 2.05633 -0.00006 0.00000 -0.00273 -0.00283 2.05349 A25 1.79846 0.00009 0.00000 0.01045 0.01048 1.80894 A26 1.77947 0.00009 0.00000 0.00757 0.00757 1.78705 A27 1.69476 0.00005 0.00000 0.01123 0.01124 1.70600 A28 2.06964 0.00002 0.00000 -0.00548 -0.00560 2.06404 A29 2.06407 -0.00007 0.00000 -0.00499 -0.00518 2.05888 A30 1.97094 -0.00009 0.00000 -0.00764 -0.00779 1.96315 D1 -0.37084 -0.00024 0.00000 -0.02421 -0.02415 -0.39499 D2 -3.10410 0.00001 0.00000 0.00452 0.00455 -3.09955 D3 -2.86317 0.00001 0.00000 0.00768 0.00764 -2.85553 D4 0.68676 0.00027 0.00000 0.03640 0.03633 0.72309 D5 1.57723 -0.00007 0.00000 -0.01036 -0.01035 1.56688 D6 -1.15603 0.00019 0.00000 0.01837 0.01834 -1.13769 D7 0.94733 -0.00011 0.00000 -0.00379 -0.00381 0.94352 D8 3.10172 -0.00002 0.00000 -0.00242 -0.00242 3.09930 D9 -1.16877 -0.00008 0.00000 -0.00535 -0.00538 -1.17416 D10 3.10172 -0.00002 0.00000 -0.00242 -0.00242 3.09930 D11 -1.02706 0.00007 0.00000 -0.00106 -0.00104 -1.02810 D12 0.98562 0.00001 0.00000 -0.00399 -0.00400 0.98163 D13 -1.16877 -0.00008 0.00000 -0.00535 -0.00538 -1.17416 D14 0.98562 0.00001 0.00000 -0.00399 -0.00400 0.98163 D15 2.99831 -0.00004 0.00000 -0.00691 -0.00696 2.99135 D16 3.10412 -0.00001 0.00000 -0.00454 -0.00457 3.09955 D17 -0.68672 -0.00027 0.00000 -0.03644 -0.03637 -0.72309 D18 1.15607 -0.00019 0.00000 -0.01840 -0.01838 1.13769 D19 0.37086 0.00024 0.00000 0.02418 0.02413 0.39499 D20 2.86320 -0.00002 0.00000 -0.00772 -0.00767 2.85553 D21 -1.57720 0.00007 0.00000 0.01032 0.01032 -1.56688 D22 -0.94741 0.00011 0.00000 0.00386 0.00389 -0.94352 D23 1.16869 0.00008 0.00000 0.00543 0.00547 1.17415 D24 -3.10181 0.00003 0.00000 0.00250 0.00250 -3.09930 D25 -3.10181 0.00003 0.00000 0.00250 0.00250 -3.09930 D26 -0.98571 -0.00001 0.00000 0.00407 0.00409 -0.98163 D27 1.02698 -0.00006 0.00000 0.00114 0.00112 1.02810 D28 1.16869 0.00008 0.00000 0.00543 0.00547 1.17415 D29 -2.99841 0.00005 0.00000 0.00701 0.00705 -2.99136 D30 -0.98571 -0.00001 0.00000 0.00407 0.00409 -0.98163 D31 -1.57720 0.00007 0.00000 0.01032 0.01032 -1.56688 D32 1.15607 -0.00019 0.00000 -0.01840 -0.01838 1.13769 D33 2.86320 -0.00002 0.00000 -0.00772 -0.00767 2.85553 D34 -0.68672 -0.00027 0.00000 -0.03644 -0.03637 -0.72309 D35 0.37086 0.00024 0.00000 0.02418 0.02413 0.39499 D36 3.10412 -0.00001 0.00000 -0.00454 -0.00457 3.09955 D37 -1.15603 0.00019 0.00000 0.01837 0.01834 -1.13769 D38 -3.10410 0.00001 0.00000 0.00452 0.00455 -3.09955 D39 0.68676 0.00027 0.00000 0.03640 0.03633 0.72309 D40 1.57723 -0.00007 0.00000 -0.01036 -0.01035 1.56688 D41 -0.37084 -0.00024 0.00000 -0.02421 -0.02415 -0.39499 D42 -2.86317 0.00001 0.00000 0.00768 0.00764 -2.85553 Item Value Threshold Converged? Maximum Force 0.000848 0.000015 NO RMS Force 0.000267 0.000010 NO Maximum Displacement 0.028169 0.000060 NO RMS Displacement 0.007332 0.000040 NO Predicted change in Energy=-8.066509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952365 1.218303 0.246641 2 6 0 1.429603 0.000001 -0.271825 3 1 0 1.309980 2.145234 -0.201441 4 1 0 0.824753 1.299254 1.324665 5 1 0 1.813485 0.000001 -1.292503 6 6 0 0.952364 -1.218299 0.246642 7 1 0 1.309980 -2.145231 -0.201437 8 1 0 0.824751 -1.299248 1.324667 9 6 0 -0.952364 -1.218299 -0.246642 10 6 0 -1.429603 0.000001 0.271825 11 1 0 -0.824751 -1.299248 -1.324667 12 1 0 -1.309980 -2.145231 0.201437 13 1 0 -1.813485 0.000001 1.292503 14 6 0 -0.952365 1.218303 -0.246641 15 1 0 -1.309980 2.145234 0.201441 16 1 0 -0.824753 1.299254 -1.324665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407417 0.000000 3 H 1.089893 2.149717 0.000000 4 H 1.088565 2.145386 1.811112 0.000000 5 H 2.143537 1.090481 2.458853 3.084675 0.000000 6 C 2.436602 1.407417 3.412041 2.741622 2.143537 7 H 3.412041 2.149718 4.290464 3.798540 2.458853 8 H 2.741621 2.145386 3.798540 2.598502 3.084675 9 C 3.131829 2.675567 4.053837 3.459079 3.198125 10 C 2.675568 2.910433 3.511598 2.806894 3.600659 11 H 3.459077 2.806891 4.205136 4.061039 2.940981 12 H 4.053838 3.511597 5.043271 4.205140 4.073071 13 H 3.198126 3.600659 4.073073 2.940985 4.453893 14 C 1.967567 2.675568 2.445291 2.373543 3.198126 15 H 2.445291 3.511598 2.650755 2.556247 4.073073 16 H 2.373543 2.806894 2.556247 3.120869 2.940985 6 7 8 9 10 6 C 0.000000 7 H 1.089893 0.000000 8 H 1.088565 1.811112 0.000000 9 C 1.967567 2.445291 2.373542 0.000000 10 C 2.675567 3.511597 2.806891 1.407417 0.000000 11 H 2.373542 2.556249 3.120869 1.088565 2.145386 12 H 2.445291 2.650754 2.556249 1.089893 2.149718 13 H 3.198125 4.073071 2.940981 2.143537 1.090481 14 C 3.131829 4.053838 3.459077 2.436602 1.407417 15 H 4.053837 5.043271 4.205136 3.412041 2.149717 16 H 3.459079 4.205140 4.061039 2.741622 2.145386 11 12 13 14 15 11 H 0.000000 12 H 1.811112 0.000000 13 H 3.084675 2.458853 0.000000 14 C 2.741621 3.412041 2.143537 0.000000 15 H 3.798540 4.290464 2.458853 1.089893 0.000000 16 H 2.598502 3.798540 3.084675 1.088565 1.811112 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000001 0.983784 1.218301 2 6 0 -0.621556 1.315798 0.000000 3 1 0 -0.523429 1.217640 2.145232 4 1 0 1.075588 1.130516 1.299252 5 1 0 -1.705878 1.431528 -0.000001 6 6 0 0.000001 0.983784 -1.218301 7 1 0 -0.523425 1.217641 -2.145232 8 1 0 1.075590 1.130514 -1.299250 9 6 0 -0.000001 -0.983784 -1.218301 10 6 0 0.621556 -1.315798 0.000000 11 1 0 -1.075590 -1.130514 -1.299250 12 1 0 0.523425 -1.217641 -2.145232 13 1 0 1.705878 -1.431528 -0.000001 14 6 0 0.000001 -0.983784 1.218301 15 1 0 0.523429 -1.217640 2.145232 16 1 0 -1.075588 -1.130516 1.299252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5165005 4.0699497 2.4595022 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6364341626 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "PG_Trans_Chair_OP_631G_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000111 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556932128 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 8.64D+01 5.43D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.71D+01 9.27D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 4.77D-01 1.96D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.76D-03 1.09D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 7.83D-06 5.78D-04. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.00D-08 2.43D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.09D-11 5.67D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.16D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 166 with 27 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000018884 0.000077725 0.000019962 2 6 0.000051535 0.000000043 -0.000047589 3 1 0.000003985 0.000008299 -0.000002319 4 1 0.000003472 0.000008489 0.000013382 5 1 0.000001461 -0.000000011 -0.000008933 6 6 -0.000018894 -0.000077709 0.000019941 7 1 0.000003964 -0.000008323 -0.000002345 8 1 0.000003512 -0.000008514 0.000013417 9 6 0.000018894 -0.000077709 -0.000019941 10 6 -0.000051535 0.000000043 0.000047589 11 1 -0.000003512 -0.000008514 -0.000013417 12 1 -0.000003964 -0.000008323 0.000002345 13 1 -0.000001461 -0.000000011 0.000008933 14 6 0.000018884 0.000077725 -0.000019962 15 1 -0.000003985 0.000008299 0.000002319 16 1 -0.000003472 0.000008489 -0.000013382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077725 RMS 0.000028358 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000100990 RMS 0.000022252 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.04062 0.00459 0.00738 0.00928 0.01135 Eigenvalues --- 0.01542 0.02388 0.02564 0.03869 0.04035 Eigenvalues --- 0.04293 0.04573 0.05224 0.05370 0.05491 Eigenvalues --- 0.05722 0.05813 0.05834 0.06035 0.07186 Eigenvalues --- 0.07372 0.07593 0.08851 0.10575 0.11473 Eigenvalues --- 0.13903 0.15111 0.15254 0.34247 0.34818 Eigenvalues --- 0.34960 0.35055 0.35136 0.35230 0.35276 Eigenvalues --- 0.35530 0.35588 0.35688 0.35883 0.41705 Eigenvalues --- 0.45044 0.47077 Eigenvectors required to have negative eigenvalues: R4 R9 R1 R14 R6 1 -0.56579 0.56579 0.11375 0.11375 -0.11375 R10 D16 D36 D2 D38 1 -0.11375 -0.10817 -0.10817 -0.10817 -0.10817 RFO step: Lambda0=6.449701884D-15 Lambda=-1.12592956D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015786 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.19D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65963 0.00010 0.00000 0.00023 0.00023 2.65986 R2 2.05960 0.00001 0.00000 0.00003 0.00003 2.05963 R3 2.05709 0.00001 0.00000 0.00004 0.00004 2.05713 R4 3.71816 0.00002 0.00000 -0.00007 -0.00007 3.71809 R5 2.06071 0.00001 0.00000 0.00002 0.00002 2.06073 R6 2.65963 0.00010 0.00000 0.00023 0.00023 2.65986 R7 2.05960 0.00001 0.00000 0.00003 0.00003 2.05963 R8 2.05709 0.00001 0.00000 0.00004 0.00004 2.05713 R9 3.71816 0.00002 0.00000 -0.00007 -0.00007 3.71809 R10 2.65963 0.00010 0.00000 0.00023 0.00023 2.65986 R11 2.05709 0.00001 0.00000 0.00004 0.00004 2.05713 R12 2.05960 0.00001 0.00000 0.00003 0.00003 2.05963 R13 2.06071 0.00001 0.00000 0.00002 0.00002 2.06073 R14 2.65963 0.00010 0.00000 0.00023 0.00023 2.65986 R15 2.05960 0.00001 0.00000 0.00003 0.00003 2.05963 R16 2.05709 0.00001 0.00000 0.00004 0.00004 2.05713 A1 2.06404 0.00000 0.00000 -0.00009 -0.00009 2.06395 A2 2.05888 0.00000 0.00000 0.00004 0.00004 2.05892 A3 1.80894 0.00000 0.00000 0.00004 0.00004 1.80898 A4 1.96315 0.00000 0.00000 -0.00005 -0.00005 1.96309 A5 1.78705 0.00000 0.00000 0.00006 0.00006 1.78711 A6 1.70600 0.00000 0.00000 0.00008 0.00008 1.70608 A7 2.05349 0.00000 0.00000 -0.00007 -0.00007 2.05342 A8 2.09281 0.00001 0.00000 0.00011 0.00011 2.09292 A9 2.05349 0.00000 0.00000 -0.00007 -0.00007 2.05342 A10 2.06404 0.00000 0.00000 -0.00009 -0.00009 2.06395 A11 2.05888 0.00000 0.00000 0.00004 0.00004 2.05892 A12 1.80894 0.00000 0.00000 0.00004 0.00004 1.80898 A13 1.96315 0.00000 0.00000 -0.00005 -0.00005 1.96309 A14 1.78705 0.00000 0.00000 0.00006 0.00006 1.78711 A15 1.70600 0.00000 0.00000 0.00008 0.00008 1.70608 A16 1.80894 0.00000 0.00000 0.00004 0.00004 1.80898 A17 1.70600 0.00000 0.00000 0.00008 0.00008 1.70608 A18 1.78705 0.00000 0.00000 0.00006 0.00006 1.78711 A19 2.05888 0.00000 0.00000 0.00004 0.00004 2.05892 A20 2.06404 0.00000 0.00000 -0.00009 -0.00009 2.06395 A21 1.96315 0.00000 0.00000 -0.00005 -0.00005 1.96309 A22 2.05349 0.00000 0.00000 -0.00007 -0.00007 2.05342 A23 2.09281 0.00001 0.00000 0.00011 0.00011 2.09292 A24 2.05349 0.00000 0.00000 -0.00007 -0.00007 2.05342 A25 1.80894 0.00000 0.00000 0.00004 0.00004 1.80898 A26 1.78705 0.00000 0.00000 0.00006 0.00006 1.78711 A27 1.70600 0.00000 0.00000 0.00008 0.00008 1.70608 A28 2.06404 0.00000 0.00000 -0.00009 -0.00009 2.06395 A29 2.05888 0.00000 0.00000 0.00004 0.00004 2.05892 A30 1.96315 0.00000 0.00000 -0.00005 -0.00005 1.96309 D1 -0.39499 0.00000 0.00000 -0.00004 -0.00004 -0.39502 D2 -3.09955 0.00000 0.00000 0.00007 0.00007 -3.09948 D3 -2.85553 0.00000 0.00000 0.00015 0.00015 -2.85538 D4 0.72309 0.00000 0.00000 0.00026 0.00026 0.72335 D5 1.56688 0.00000 0.00000 0.00002 0.00002 1.56690 D6 -1.13769 0.00000 0.00000 0.00013 0.00013 -1.13755 D7 0.94352 -0.00001 0.00000 -0.00016 -0.00016 0.94336 D8 3.09930 0.00000 0.00000 -0.00022 -0.00022 3.09908 D9 -1.17416 -0.00001 0.00000 -0.00024 -0.00024 -1.17439 D10 3.09930 0.00000 0.00000 -0.00022 -0.00022 3.09908 D11 -1.02810 0.00000 0.00000 -0.00028 -0.00028 -1.02838 D12 0.98163 0.00000 0.00000 -0.00030 -0.00030 0.98133 D13 -1.17416 -0.00001 0.00000 -0.00024 -0.00024 -1.17439 D14 0.98163 0.00000 0.00000 -0.00030 -0.00030 0.98133 D15 2.99135 0.00000 0.00000 -0.00031 -0.00031 2.99104 D16 3.09955 0.00000 0.00000 -0.00008 -0.00008 3.09948 D17 -0.72309 0.00000 0.00000 -0.00026 -0.00026 -0.72335 D18 1.13769 0.00000 0.00000 -0.00013 -0.00013 1.13755 D19 0.39499 0.00000 0.00000 0.00003 0.00003 0.39502 D20 2.85553 0.00000 0.00000 -0.00015 -0.00015 2.85538 D21 -1.56688 0.00000 0.00000 -0.00002 -0.00002 -1.56690 D22 -0.94352 0.00001 0.00000 0.00016 0.00016 -0.94336 D23 1.17415 0.00001 0.00000 0.00024 0.00024 1.17439 D24 -3.09930 0.00000 0.00000 0.00022 0.00022 -3.09908 D25 -3.09930 0.00000 0.00000 0.00022 0.00022 -3.09908 D26 -0.98163 0.00000 0.00000 0.00030 0.00030 -0.98133 D27 1.02810 0.00000 0.00000 0.00028 0.00028 1.02838 D28 1.17415 0.00001 0.00000 0.00024 0.00024 1.17439 D29 -2.99136 0.00000 0.00000 0.00032 0.00032 -2.99104 D30 -0.98163 0.00000 0.00000 0.00030 0.00030 -0.98133 D31 -1.56688 0.00000 0.00000 -0.00002 -0.00002 -1.56690 D32 1.13769 0.00000 0.00000 -0.00013 -0.00013 1.13755 D33 2.85553 0.00000 0.00000 -0.00015 -0.00015 2.85538 D34 -0.72309 0.00000 0.00000 -0.00026 -0.00026 -0.72335 D35 0.39499 0.00000 0.00000 0.00003 0.00003 0.39502 D36 3.09955 0.00000 0.00000 -0.00008 -0.00008 3.09948 D37 -1.13769 0.00000 0.00000 0.00013 0.00013 -1.13755 D38 -3.09955 0.00000 0.00000 0.00007 0.00007 -3.09948 D39 0.72309 0.00000 0.00000 0.00026 0.00026 0.72335 D40 1.56688 0.00000 0.00000 0.00002 0.00002 1.56690 D41 -0.39499 0.00000 0.00000 -0.00004 -0.00004 -0.39502 D42 -2.85553 0.00000 0.00000 0.00015 0.00015 -2.85538 Item Value Threshold Converged? Maximum Force 0.000101 0.000015 NO RMS Force 0.000022 0.000010 NO Maximum Displacement 0.000593 0.000060 NO RMS Displacement 0.000158 0.000040 NO Predicted change in Energy=-5.629647D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952344 1.218445 0.246643 2 6 0 1.429649 0.000002 -0.271753 3 1 0 1.310061 2.145303 -0.201544 4 1 0 0.824807 1.299565 1.324685 5 1 0 1.813561 0.000002 -1.292431 6 6 0 0.952344 -1.218442 0.246642 7 1 0 1.310062 -2.145300 -0.201544 8 1 0 0.824807 -1.299562 1.324685 9 6 0 -0.952344 -1.218442 -0.246642 10 6 0 -1.429649 0.000002 0.271753 11 1 0 -0.824807 -1.299562 -1.324685 12 1 0 -1.310062 -2.145300 0.201544 13 1 0 -1.813561 0.000002 1.292431 14 6 0 -0.952344 1.218445 -0.246643 15 1 0 -1.310061 2.145303 0.201544 16 1 0 -0.824807 1.299565 -1.324685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407536 0.000000 3 H 1.089907 2.149779 0.000000 4 H 1.088587 2.145534 1.811110 0.000000 5 H 2.143606 1.090491 2.458834 3.084769 0.000000 6 C 2.436887 1.407536 3.412273 2.742043 2.143606 7 H 3.412273 2.149779 4.290603 3.798940 2.458834 8 H 2.742043 2.145534 3.798940 2.599128 3.084769 9 C 3.132026 2.675654 4.054046 3.459436 3.198204 10 C 2.675654 2.910495 3.511743 2.807152 3.600706 11 H 3.459436 2.807153 4.205497 4.061509 2.941240 12 H 4.054046 3.511743 5.043490 4.205497 4.073241 13 H 3.198204 3.600706 4.073241 2.941240 4.453933 14 C 1.967529 2.675654 2.445318 2.373588 3.198204 15 H 2.445318 3.511743 2.650948 2.556244 4.073241 16 H 2.373588 2.807152 2.556244 3.120960 2.941240 6 7 8 9 10 6 C 0.000000 7 H 1.089907 0.000000 8 H 1.088587 1.811110 0.000000 9 C 1.967529 2.445318 2.373588 0.000000 10 C 2.675654 3.511743 2.807153 1.407536 0.000000 11 H 2.373588 2.556244 3.120960 1.088587 2.145534 12 H 2.445318 2.650948 2.556244 1.089907 2.149779 13 H 3.198204 4.073241 2.941240 2.143606 1.090491 14 C 3.132026 4.054046 3.459436 2.436887 1.407536 15 H 4.054046 5.043490 4.205497 3.412273 2.149779 16 H 3.459436 4.205497 4.061509 2.742043 2.145534 11 12 13 14 15 11 H 0.000000 12 H 1.811110 0.000000 13 H 3.084769 2.458834 0.000000 14 C 2.742043 3.412273 2.143606 0.000000 15 H 3.798940 4.290603 2.458834 1.089907 0.000000 16 H 2.599128 3.798940 3.084769 1.088587 1.811110 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.983764 1.218443 2 6 0 -0.621505 1.315856 0.000000 3 1 0 -0.523556 1.217690 2.145301 4 1 0 1.075587 1.130580 1.299564 5 1 0 -1.705836 1.431609 0.000000 6 6 0 0.000000 0.983764 -1.218443 7 1 0 -0.523556 1.217690 -2.145301 8 1 0 1.075587 1.130580 -1.299564 9 6 0 0.000000 -0.983764 -1.218443 10 6 0 0.621505 -1.315856 0.000000 11 1 0 -1.075587 -1.130580 -1.299564 12 1 0 0.523556 -1.217690 -2.145301 13 1 0 1.705836 -1.431609 0.000000 14 6 0 0.000000 -0.983764 1.218443 15 1 0 0.523556 -1.217690 2.145301 16 1 0 -1.075587 -1.130580 1.299564 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5156866 4.0698793 2.4592125 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6246244905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "PG_Trans_Chair_OP_631G_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000005 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556932185 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 8.64D+01 5.43D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.71D+01 9.27D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 4.77D-01 1.96D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.77D-03 1.09D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 7.83D-06 5.78D-04. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.00D-08 2.43D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.09D-11 5.66D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.16D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 166 with 27 vectors. Isotropic polarizability for W= 0.000000 67.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000000180 0.000000038 -0.000000682 2 6 -0.000000173 -0.000000016 -0.000001058 3 1 -0.000000146 0.000000003 -0.000000953 4 1 0.000000959 0.000000004 -0.000000592 5 1 -0.000000937 0.000000002 -0.000001315 6 6 0.000000179 -0.000000035 -0.000000681 7 1 -0.000000149 0.000000005 -0.000000950 8 1 0.000000961 -0.000000002 -0.000000597 9 6 -0.000000179 -0.000000035 0.000000681 10 6 0.000000173 -0.000000016 0.000001058 11 1 -0.000000961 -0.000000002 0.000000597 12 1 0.000000149 0.000000005 0.000000950 13 1 0.000000937 0.000000002 0.000001315 14 6 -0.000000180 0.000000038 0.000000682 15 1 0.000000146 0.000000003 0.000000953 16 1 -0.000000959 0.000000004 0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001315 RMS 0.000000618 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000048 RMS 0.000000009 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.04063 0.00459 0.00737 0.00928 0.01135 Eigenvalues --- 0.01541 0.02386 0.02564 0.03869 0.04035 Eigenvalues --- 0.04292 0.04573 0.05224 0.05370 0.05490 Eigenvalues --- 0.05721 0.05812 0.05832 0.06034 0.07186 Eigenvalues --- 0.07372 0.07593 0.08850 0.10575 0.11473 Eigenvalues --- 0.13903 0.15110 0.15251 0.34227 0.34815 Eigenvalues --- 0.34958 0.35051 0.35133 0.35226 0.35273 Eigenvalues --- 0.35526 0.35584 0.35684 0.35878 0.41681 Eigenvalues --- 0.45015 0.47046 Eigenvectors required to have negative eigenvalues: R4 R9 R14 R1 R10 1 0.56581 -0.56581 -0.11381 -0.11381 0.11381 R6 D38 D2 D36 D16 1 0.11381 0.10813 0.10813 0.10813 0.10813 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.48D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65986 0.00000 0.00000 0.00000 0.00000 2.65986 R2 2.05963 0.00000 0.00000 0.00000 0.00000 2.05963 R3 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R4 3.71809 0.00000 0.00000 0.00000 0.00000 3.71809 R5 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R6 2.65986 0.00000 0.00000 0.00000 0.00000 2.65986 R7 2.05963 0.00000 0.00000 0.00000 0.00000 2.05963 R8 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R9 3.71809 0.00000 0.00000 0.00000 0.00000 3.71809 R10 2.65986 0.00000 0.00000 0.00000 0.00000 2.65986 R11 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 R12 2.05963 0.00000 0.00000 0.00000 0.00000 2.05963 R13 2.06073 0.00000 0.00000 0.00000 0.00000 2.06073 R14 2.65986 0.00000 0.00000 0.00000 0.00000 2.65986 R15 2.05963 0.00000 0.00000 0.00000 0.00000 2.05963 R16 2.05713 0.00000 0.00000 0.00000 0.00000 2.05713 A1 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 A2 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 A3 1.80898 0.00000 0.00000 0.00000 0.00000 1.80898 A4 1.96309 0.00000 0.00000 0.00000 0.00000 1.96309 A5 1.78711 0.00000 0.00000 0.00000 0.00000 1.78711 A6 1.70608 0.00000 0.00000 0.00000 0.00000 1.70608 A7 2.05342 0.00000 0.00000 0.00000 0.00000 2.05342 A8 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A9 2.05342 0.00000 0.00000 0.00000 0.00000 2.05342 A10 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 A11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 A12 1.80898 0.00000 0.00000 0.00000 0.00000 1.80898 A13 1.96309 0.00000 0.00000 0.00000 0.00000 1.96309 A14 1.78711 0.00000 0.00000 0.00000 0.00000 1.78711 A15 1.70608 0.00000 0.00000 0.00000 0.00000 1.70608 A16 1.80898 0.00000 0.00000 0.00000 0.00000 1.80898 A17 1.70608 0.00000 0.00000 0.00000 0.00000 1.70608 A18 1.78711 0.00000 0.00000 0.00000 0.00000 1.78711 A19 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 A20 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 A21 1.96309 0.00000 0.00000 0.00000 0.00000 1.96309 A22 2.05342 0.00000 0.00000 0.00000 0.00000 2.05342 A23 2.09292 0.00000 0.00000 0.00000 0.00000 2.09292 A24 2.05342 0.00000 0.00000 0.00000 0.00000 2.05342 A25 1.80898 0.00000 0.00000 0.00000 0.00000 1.80898 A26 1.78711 0.00000 0.00000 0.00000 0.00000 1.78711 A27 1.70608 0.00000 0.00000 0.00000 0.00000 1.70608 A28 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 A29 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 A30 1.96309 0.00000 0.00000 0.00000 0.00000 1.96309 D1 -0.39502 0.00000 0.00000 0.00000 0.00000 -0.39502 D2 -3.09948 0.00000 0.00000 0.00000 0.00000 -3.09948 D3 -2.85538 0.00000 0.00000 0.00000 0.00000 -2.85538 D4 0.72335 0.00000 0.00000 0.00000 0.00000 0.72335 D5 1.56690 0.00000 0.00000 0.00000 0.00000 1.56690 D6 -1.13755 0.00000 0.00000 0.00000 0.00000 -1.13755 D7 0.94336 0.00000 0.00000 0.00000 0.00000 0.94336 D8 3.09908 0.00000 0.00000 0.00000 0.00000 3.09908 D9 -1.17439 0.00000 0.00000 0.00000 0.00000 -1.17439 D10 3.09908 0.00000 0.00000 0.00000 0.00000 3.09908 D11 -1.02838 0.00000 0.00000 0.00000 0.00000 -1.02838 D12 0.98133 0.00000 0.00000 0.00000 0.00000 0.98133 D13 -1.17439 0.00000 0.00000 0.00000 0.00000 -1.17439 D14 0.98133 0.00000 0.00000 0.00000 0.00000 0.98133 D15 2.99104 0.00000 0.00000 0.00000 0.00000 2.99104 D16 3.09948 0.00000 0.00000 0.00000 0.00000 3.09948 D17 -0.72335 0.00000 0.00000 0.00000 0.00000 -0.72335 D18 1.13755 0.00000 0.00000 0.00000 0.00000 1.13755 D19 0.39502 0.00000 0.00000 0.00000 0.00000 0.39502 D20 2.85538 0.00000 0.00000 0.00000 0.00000 2.85538 D21 -1.56690 0.00000 0.00000 0.00000 0.00000 -1.56690 D22 -0.94336 0.00000 0.00000 0.00000 0.00000 -0.94336 D23 1.17439 0.00000 0.00000 0.00000 0.00000 1.17439 D24 -3.09908 0.00000 0.00000 0.00000 0.00000 -3.09908 D25 -3.09908 0.00000 0.00000 0.00000 0.00000 -3.09908 D26 -0.98133 0.00000 0.00000 0.00000 0.00000 -0.98133 D27 1.02838 0.00000 0.00000 0.00000 0.00000 1.02838 D28 1.17439 0.00000 0.00000 0.00000 0.00000 1.17439 D29 -2.99104 0.00000 0.00000 0.00000 0.00000 -2.99104 D30 -0.98133 0.00000 0.00000 0.00000 0.00000 -0.98133 D31 -1.56690 0.00000 0.00000 0.00000 0.00000 -1.56690 D32 1.13755 0.00000 0.00000 0.00000 0.00000 1.13755 D33 2.85538 0.00000 0.00000 0.00000 0.00000 2.85538 D34 -0.72335 0.00000 0.00000 0.00000 0.00000 -0.72335 D35 0.39502 0.00000 0.00000 0.00000 0.00000 0.39502 D36 3.09948 0.00000 0.00000 0.00000 0.00000 3.09948 D37 -1.13755 0.00000 0.00000 0.00000 0.00000 -1.13755 D38 -3.09948 0.00000 0.00000 0.00000 0.00000 -3.09948 D39 0.72335 0.00000 0.00000 0.00000 0.00000 0.72335 D40 1.56690 0.00000 0.00000 0.00000 0.00000 1.56690 D41 -0.39502 0.00000 0.00000 0.00000 0.00000 -0.39502 D42 -2.85538 0.00000 0.00000 0.00000 0.00000 -2.85538 Item Value Threshold Converged? Maximum Force 0.000000 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000000 0.000060 YES RMS Displacement 0.000000 0.000040 YES Predicted change in Energy=-1.292945D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,14) 1.9675 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0905 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4075 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,9) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4075 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(10,14) 1.4075 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2557 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9674 -DE/DX = 0.0 ! ! A3 A(2,1,14) 103.6469 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.477 -DE/DX = 0.0 ! ! A5 A(3,1,14) 102.3938 -DE/DX = 0.0 ! ! A6 A(4,1,14) 97.751 -DE/DX = 0.0 ! ! A7 A(1,2,5) 117.6523 -DE/DX = 0.0 ! ! A8 A(1,2,6) 119.9156 -DE/DX = 0.0 ! ! A9 A(5,2,6) 117.6523 -DE/DX = 0.0 ! ! A10 A(2,6,7) 118.2557 -DE/DX = 0.0 ! ! A11 A(2,6,8) 117.9674 -DE/DX = 0.0 ! ! A12 A(2,6,9) 103.6469 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.477 -DE/DX = 0.0 ! ! A14 A(7,6,9) 102.3938 -DE/DX = 0.0 ! ! A15 A(8,6,9) 97.751 -DE/DX = 0.0 ! ! A16 A(6,9,10) 103.6469 -DE/DX = 0.0 ! ! A17 A(6,9,11) 97.751 -DE/DX = 0.0 ! ! A18 A(6,9,12) 102.3938 -DE/DX = 0.0 ! ! A19 A(10,9,11) 117.9674 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2557 -DE/DX = 0.0 ! ! A21 A(11,9,12) 112.477 -DE/DX = 0.0 ! ! A22 A(9,10,13) 117.6523 -DE/DX = 0.0 ! ! A23 A(9,10,14) 119.9156 -DE/DX = 0.0 ! ! A24 A(13,10,14) 117.6523 -DE/DX = 0.0 ! ! A25 A(1,14,10) 103.6469 -DE/DX = 0.0 ! ! A26 A(1,14,15) 102.3938 -DE/DX = 0.0 ! ! A27 A(1,14,16) 97.751 -DE/DX = 0.0 ! ! A28 A(10,14,15) 118.2557 -DE/DX = 0.0 ! ! A29 A(10,14,16) 117.9674 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.477 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -22.6331 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -177.587 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -163.6012 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 41.4449 -DE/DX = 0.0 ! ! D5 D(14,1,2,5) 89.7768 -DE/DX = 0.0 ! ! D6 D(14,1,2,6) -65.1771 -DE/DX = 0.0 ! ! D7 D(2,1,14,10) 54.0506 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 177.5644 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -67.2878 -DE/DX = 0.0 ! ! D10 D(3,1,14,10) 177.5644 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -58.9218 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 56.2261 -DE/DX = 0.0 ! ! D13 D(4,1,14,10) -67.2878 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 56.2261 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 171.3739 -DE/DX = 0.0 ! ! D16 D(1,2,6,7) 177.587 -DE/DX = 0.0 ! ! D17 D(1,2,6,8) -41.4449 -DE/DX = 0.0 ! ! D18 D(1,2,6,9) 65.1771 -DE/DX = 0.0 ! ! D19 D(5,2,6,7) 22.6331 -DE/DX = 0.0 ! ! D20 D(5,2,6,8) 163.6012 -DE/DX = 0.0 ! ! D21 D(5,2,6,9) -89.7768 -DE/DX = 0.0 ! ! D22 D(2,6,9,10) -54.0506 -DE/DX = 0.0 ! ! D23 D(2,6,9,11) 67.2878 -DE/DX = 0.0 ! ! D24 D(2,6,9,12) -177.5644 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -177.5644 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -56.226 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 58.9218 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) 67.2878 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -171.3739 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -56.226 -DE/DX = 0.0 ! ! D31 D(6,9,10,13) -89.7768 -DE/DX = 0.0 ! ! D32 D(6,9,10,14) 65.1771 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) 163.6012 -DE/DX = 0.0 ! ! D34 D(11,9,10,14) -41.4449 -DE/DX = 0.0 ! ! D35 D(12,9,10,13) 22.6331 -DE/DX = 0.0 ! ! D36 D(12,9,10,14) 177.587 -DE/DX = 0.0 ! ! D37 D(9,10,14,1) -65.1771 -DE/DX = 0.0 ! ! D38 D(9,10,14,15) -177.587 -DE/DX = 0.0 ! ! D39 D(9,10,14,16) 41.4449 -DE/DX = 0.0 ! ! D40 D(13,10,14,1) 89.7768 -DE/DX = 0.0 ! ! D41 D(13,10,14,15) -22.6331 -DE/DX = 0.0 ! ! D42 D(13,10,14,16) -163.6012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952344 1.218445 0.246643 2 6 0 1.429649 0.000002 -0.271753 3 1 0 1.310061 2.145303 -0.201544 4 1 0 0.824807 1.299565 1.324685 5 1 0 1.813561 0.000002 -1.292431 6 6 0 0.952344 -1.218442 0.246642 7 1 0 1.310062 -2.145300 -0.201544 8 1 0 0.824807 -1.299562 1.324685 9 6 0 -0.952344 -1.218442 -0.246642 10 6 0 -1.429649 0.000002 0.271753 11 1 0 -0.824807 -1.299562 -1.324685 12 1 0 -1.310062 -2.145300 0.201544 13 1 0 -1.813561 0.000002 1.292431 14 6 0 -0.952344 1.218445 -0.246643 15 1 0 -1.310061 2.145303 0.201544 16 1 0 -0.824807 1.299565 -1.324685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407536 0.000000 3 H 1.089907 2.149779 0.000000 4 H 1.088587 2.145534 1.811110 0.000000 5 H 2.143606 1.090491 2.458834 3.084769 0.000000 6 C 2.436887 1.407536 3.412273 2.742043 2.143606 7 H 3.412273 2.149779 4.290603 3.798940 2.458834 8 H 2.742043 2.145534 3.798940 2.599128 3.084769 9 C 3.132026 2.675654 4.054046 3.459436 3.198204 10 C 2.675654 2.910495 3.511743 2.807152 3.600706 11 H 3.459436 2.807153 4.205497 4.061509 2.941240 12 H 4.054046 3.511743 5.043490 4.205497 4.073241 13 H 3.198204 3.600706 4.073241 2.941240 4.453933 14 C 1.967529 2.675654 2.445318 2.373588 3.198204 15 H 2.445318 3.511743 2.650948 2.556244 4.073241 16 H 2.373588 2.807152 2.556244 3.120960 2.941240 6 7 8 9 10 6 C 0.000000 7 H 1.089907 0.000000 8 H 1.088587 1.811110 0.000000 9 C 1.967529 2.445318 2.373588 0.000000 10 C 2.675654 3.511743 2.807153 1.407536 0.000000 11 H 2.373588 2.556244 3.120960 1.088587 2.145534 12 H 2.445318 2.650948 2.556244 1.089907 2.149779 13 H 3.198204 4.073241 2.941240 2.143606 1.090491 14 C 3.132026 4.054046 3.459436 2.436887 1.407536 15 H 4.054046 5.043490 4.205497 3.412273 2.149779 16 H 3.459436 4.205497 4.061509 2.742043 2.145534 11 12 13 14 15 11 H 0.000000 12 H 1.811110 0.000000 13 H 3.084769 2.458834 0.000000 14 C 2.742043 3.412273 2.143606 0.000000 15 H 3.798940 4.290603 2.458834 1.089907 0.000000 16 H 2.599128 3.798940 3.084769 1.088587 1.811110 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.983764 1.218443 2 6 0 -0.621505 1.315856 0.000000 3 1 0 -0.523556 1.217690 2.145301 4 1 0 1.075587 1.130580 1.299564 5 1 0 -1.705836 1.431609 0.000000 6 6 0 0.000000 0.983764 -1.218443 7 1 0 -0.523556 1.217690 -2.145301 8 1 0 1.075587 1.130580 -1.299564 9 6 0 0.000000 -0.983764 -1.218443 10 6 0 0.621505 -1.315856 0.000000 11 1 0 -1.075587 -1.130580 -1.299564 12 1 0 0.523556 -1.217690 -2.145301 13 1 0 1.705836 -1.431609 0.000000 14 6 0 0.000000 -0.983764 1.218443 15 1 0 0.523556 -1.217690 2.145301 16 1 0 -1.075587 -1.130580 1.299564 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5156866 4.0698793 2.4592125 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80655 -0.74817 -0.69939 -0.62955 Alpha occ. eigenvalues -- -0.55620 -0.54155 -0.46975 -0.44891 -0.43219 Alpha occ. eigenvalues -- -0.40021 -0.37174 -0.36422 -0.35743 -0.34734 Alpha occ. eigenvalues -- -0.33451 -0.26415 -0.19350 Alpha virt. eigenvalues -- -0.01127 0.06356 0.10948 0.11179 0.13038 Alpha virt. eigenvalues -- 0.14651 0.15199 0.15426 0.18919 0.19156 Alpha virt. eigenvalues -- 0.19790 0.19919 0.22330 0.30417 0.31674 Alpha virt. eigenvalues -- 0.35232 0.35272 0.50254 0.51131 0.51633 Alpha virt. eigenvalues -- 0.52417 0.57506 0.57629 0.60940 0.62545 Alpha virt. eigenvalues -- 0.63434 0.64905 0.66888 0.74335 0.74743 Alpha virt. eigenvalues -- 0.79548 0.80633 0.81025 0.83903 0.85953 Alpha virt. eigenvalues -- 0.86126 0.87831 0.90601 0.93798 0.94168 Alpha virt. eigenvalues -- 0.94244 0.96058 0.97656 1.04798 1.16461 Alpha virt. eigenvalues -- 1.17974 1.22288 1.24499 1.37539 1.39604 Alpha virt. eigenvalues -- 1.40514 1.52901 1.56371 1.58506 1.71484 Alpha virt. eigenvalues -- 1.73400 1.74587 1.80028 1.80946 1.89190 Alpha virt. eigenvalues -- 1.95330 2.01555 2.04001 2.08517 2.08585 Alpha virt. eigenvalues -- 2.09169 2.24228 2.24521 2.26411 2.27489 Alpha virt. eigenvalues -- 2.28715 2.29573 2.31009 2.47281 2.51655 Alpha virt. eigenvalues -- 2.58649 2.59396 2.76200 2.79162 2.81301 Alpha virt. eigenvalues -- 2.84685 4.14458 4.25297 4.26652 4.42179 Alpha virt. eigenvalues -- 4.42274 4.50727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092094 0.552772 0.359548 0.375415 -0.053252 -0.047635 2 C 0.552772 4.831664 -0.028109 -0.033081 0.377863 0.552772 3 H 0.359548 -0.028109 0.577428 -0.041734 -0.007260 0.005480 4 H 0.375415 -0.033081 -0.041734 0.575611 0.005615 -0.008054 5 H -0.053252 0.377863 -0.007260 0.005615 0.616853 -0.053252 6 C -0.047635 0.552772 0.005480 -0.008054 -0.053252 5.092095 7 H 0.005480 -0.028109 -0.000204 -0.000121 -0.007260 0.359548 8 H -0.008054 -0.033081 -0.000121 0.004809 0.005615 0.375415 9 C -0.021657 -0.040036 0.000565 -0.000151 -0.001122 0.148846 10 C -0.040036 -0.055162 0.002171 -0.007662 -0.000545 -0.040036 11 H -0.000151 -0.007662 -0.000044 0.000066 0.001522 -0.023419 12 H 0.000565 0.002171 -0.000002 -0.000044 -0.000048 -0.009402 13 H -0.001122 -0.000545 -0.000048 0.001522 0.000027 -0.001122 14 C 0.148846 -0.040036 -0.009402 -0.023419 -0.001122 -0.021657 15 H -0.009402 0.002171 -0.000787 -0.002088 -0.000048 0.000565 16 H -0.023419 -0.007662 -0.002088 0.002411 0.001522 -0.000151 7 8 9 10 11 12 1 C 0.005480 -0.008054 -0.021657 -0.040036 -0.000151 0.000565 2 C -0.028109 -0.033081 -0.040036 -0.055162 -0.007662 0.002171 3 H -0.000204 -0.000121 0.000565 0.002171 -0.000044 -0.000002 4 H -0.000121 0.004809 -0.000151 -0.007662 0.000066 -0.000044 5 H -0.007260 0.005615 -0.001122 -0.000545 0.001522 -0.000048 6 C 0.359548 0.375415 0.148846 -0.040036 -0.023419 -0.009402 7 H 0.577428 -0.041734 -0.009402 0.002171 -0.002088 -0.000787 8 H -0.041734 0.575610 -0.023419 -0.007662 0.002411 -0.002088 9 C -0.009402 -0.023419 5.092095 0.552772 0.375415 0.359548 10 C 0.002171 -0.007662 0.552772 4.831664 -0.033081 -0.028109 11 H -0.002088 0.002411 0.375415 -0.033081 0.575610 -0.041734 12 H -0.000787 -0.002088 0.359548 -0.028109 -0.041734 0.577428 13 H -0.000048 0.001522 -0.053252 0.377863 0.005615 -0.007260 14 C 0.000565 -0.000151 -0.047635 0.552772 -0.008054 0.005480 15 H -0.000002 -0.000044 0.005480 -0.028109 -0.000121 -0.000204 16 H -0.000044 0.000066 -0.008054 -0.033081 0.004809 -0.000121 13 14 15 16 1 C -0.001122 0.148846 -0.009402 -0.023419 2 C -0.000545 -0.040036 0.002171 -0.007662 3 H -0.000048 -0.009402 -0.000787 -0.002088 4 H 0.001522 -0.023419 -0.002088 0.002411 5 H 0.000027 -0.001122 -0.000048 0.001522 6 C -0.001122 -0.021657 0.000565 -0.000151 7 H -0.000048 0.000565 -0.000002 -0.000044 8 H 0.001522 -0.000151 -0.000044 0.000066 9 C -0.053252 -0.047635 0.005480 -0.008054 10 C 0.377863 0.552772 -0.028109 -0.033081 11 H 0.005615 -0.008054 -0.000121 0.004809 12 H -0.007260 0.005480 -0.000204 -0.000121 13 H 0.616853 -0.053252 -0.007260 0.005615 14 C -0.053252 5.092094 0.359548 0.375415 15 H -0.007260 0.359548 0.577428 -0.041734 16 H 0.005615 0.375415 -0.041734 0.575611 Mulliken charges: 1 1 C -0.329993 2 C -0.045929 3 H 0.144607 4 H 0.150905 5 H 0.114891 6 C -0.329993 7 H 0.144607 8 H 0.150905 9 C -0.329993 10 C -0.045929 11 H 0.150905 12 H 0.144607 13 H 0.114891 14 C -0.329993 15 H 0.144607 16 H 0.150905 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034481 2 C 0.068962 6 C -0.034481 9 C -0.034481 10 C 0.068962 14 C -0.034481 APT charges: 1 1 C 0.126320 2 C -0.199693 3 H -0.001832 4 H -0.029317 5 H 0.009353 6 C 0.126319 7 H -0.001832 8 H -0.029317 9 C 0.126319 10 C -0.199693 11 H -0.029317 12 H -0.001832 13 H 0.009353 14 C 0.126320 15 H -0.001832 16 H -0.029317 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095170 2 C -0.190341 6 C 0.095170 9 C 0.095170 10 C -0.190341 14 C 0.095170 Electronic spatial extent (au): = 571.0755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9515 YY= -42.8278 ZZ= -35.5156 XY= 0.0523 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1468 YY= -4.7295 ZZ= 2.5827 XY= 0.0523 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.5792 YYYY= -373.5926 ZZZZ= -319.7596 XXXY= 29.7863 XXXZ= 0.0000 YYYX= 33.7357 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.7234 XXZZ= -71.6960 YYZZ= -110.3396 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 7.3192 N-N= 2.306246244905D+02 E-N=-1.003384337429D+03 KE= 2.321954649379D+02 Symmetry A KE= 1.166589306594D+02 Symmetry B KE= 1.155365342785D+02 Exact polarizability: 57.546 -10.125 68.565 0.000 0.000 75.895 Approx polarizability: 90.081 -26.998 125.570 0.000 0.000 119.550 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -569.1969 -22.0270 -8.1953 0.0002 0.0006 0.0008 Low frequencies --- 25.3093 195.0840 262.5560 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.9888149 7.9966593 1.9395241 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 -- -569.1969 195.0840 262.5483 Red. masses -- 10.5062 2.1497 7.9874 Frc consts -- 2.0055 0.0482 0.3244 IR Inten -- 0.0804 0.8694 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.46 -0.04 0.15 0.00 -0.03 -0.02 0.39 0.00 2 6 0.00 0.00 0.07 0.00 0.00 0.06 -0.04 0.13 0.00 3 1 -0.04 0.14 0.03 0.32 0.07 0.05 -0.03 0.24 0.02 4 1 0.02 -0.11 -0.03 0.18 -0.13 -0.20 0.01 0.15 -0.04 5 1 0.00 0.00 0.03 0.00 0.00 0.21 -0.04 0.14 0.00 6 6 0.04 -0.46 -0.04 -0.15 0.00 -0.03 -0.02 0.39 0.00 7 1 0.04 -0.14 0.03 -0.32 -0.07 0.05 -0.03 0.24 -0.02 8 1 -0.02 0.11 -0.03 -0.18 0.13 -0.20 0.01 0.15 0.04 9 6 -0.04 0.46 -0.04 0.15 0.00 -0.03 0.02 -0.39 0.00 10 6 0.00 0.00 0.07 0.00 0.00 0.06 0.04 -0.13 0.00 11 1 0.02 -0.11 -0.03 0.18 -0.13 -0.20 -0.01 -0.15 0.04 12 1 -0.04 0.14 0.03 0.32 0.07 0.05 0.03 -0.24 -0.02 13 1 0.00 0.00 0.03 0.00 0.00 0.21 0.04 -0.14 0.00 14 6 0.04 -0.46 -0.04 -0.15 0.00 -0.03 0.02 -0.39 0.00 15 1 0.04 -0.14 0.03 -0.32 -0.07 0.05 0.03 -0.24 0.02 16 1 -0.02 0.11 -0.03 -0.18 0.13 -0.20 -0.01 -0.15 -0.04 4 5 6 B B A Frequencies -- 373.9566 389.6636 438.5263 Red. masses -- 1.9680 4.3246 1.7841 Frc consts -- 0.1622 0.3869 0.2021 IR Inten -- 3.4241 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.06 -0.01 0.20 0.17 0.06 0.01 -0.09 2 6 0.12 0.11 0.00 0.00 0.00 0.12 -0.10 -0.04 0.00 3 1 -0.18 -0.02 -0.02 -0.09 0.12 0.14 0.28 0.01 0.03 4 1 -0.05 -0.17 0.27 -0.02 0.26 0.24 0.09 -0.01 -0.34 5 1 0.15 0.39 0.00 0.00 0.00 0.11 -0.12 -0.19 0.00 6 6 -0.05 -0.05 -0.06 0.01 -0.20 0.17 0.06 0.01 0.09 7 1 -0.18 -0.02 0.02 0.09 -0.12 0.14 0.28 0.01 -0.03 8 1 -0.05 -0.17 -0.27 0.02 -0.26 0.24 0.09 -0.01 0.34 9 6 -0.05 -0.05 0.06 0.01 -0.20 -0.17 -0.06 -0.01 0.09 10 6 0.12 0.11 0.00 0.00 0.00 -0.12 0.10 0.04 0.00 11 1 -0.05 -0.17 0.27 0.02 -0.26 -0.24 -0.09 0.01 0.34 12 1 -0.18 -0.02 -0.02 0.09 -0.12 -0.14 -0.28 -0.01 -0.03 13 1 0.15 0.39 0.00 0.00 0.00 -0.11 0.12 0.19 0.00 14 6 -0.05 -0.05 -0.06 -0.01 0.20 -0.17 -0.06 -0.01 -0.09 15 1 -0.18 -0.02 0.02 -0.09 0.12 -0.14 -0.28 -0.01 0.03 16 1 -0.05 -0.17 -0.27 -0.02 0.26 -0.24 -0.09 0.01 -0.34 7 8 9 B A A Frequencies -- 487.2300 514.9239 780.9597 Red. masses -- 1.5373 2.7633 1.3925 Frc consts -- 0.2150 0.4317 0.5004 IR Inten -- 1.3315 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.06 -0.07 -0.05 -0.06 -0.02 0.00 0.03 2 6 -0.05 0.09 0.00 -0.08 0.23 0.00 -0.02 -0.12 0.00 3 1 0.22 0.06 0.03 0.05 -0.04 0.01 0.08 0.30 0.02 4 1 0.04 -0.20 -0.25 -0.06 -0.09 -0.14 0.00 -0.13 -0.08 5 1 -0.02 0.40 0.00 -0.04 0.59 0.00 0.05 0.49 0.00 6 6 0.01 -0.05 0.06 -0.07 -0.05 0.06 -0.02 0.00 -0.03 7 1 0.22 0.06 -0.03 0.05 -0.04 -0.01 0.08 0.30 -0.02 8 1 0.04 -0.20 0.25 -0.06 -0.09 0.14 0.00 -0.13 0.08 9 6 0.01 -0.05 -0.06 0.07 0.05 0.06 0.02 0.00 -0.03 10 6 -0.05 0.09 0.00 0.08 -0.23 0.00 0.02 0.12 0.00 11 1 0.04 -0.20 -0.25 0.06 0.09 0.14 0.00 0.13 0.08 12 1 0.22 0.06 0.03 -0.05 0.04 -0.01 -0.08 -0.30 -0.02 13 1 -0.02 0.40 0.00 0.04 -0.59 0.00 -0.05 -0.49 0.00 14 6 0.01 -0.05 0.06 0.07 0.05 -0.06 0.02 0.00 0.03 15 1 0.22 0.06 -0.03 -0.05 0.04 0.01 -0.08 -0.30 0.02 16 1 0.04 -0.20 0.25 0.06 0.09 -0.14 0.00 0.13 -0.08 10 11 12 B B A Frequencies -- 790.6881 830.0826 883.8453 Red. masses -- 1.7414 1.1719 1.1219 Frc consts -- 0.6414 0.4758 0.5164 IR Inten -- 168.0999 0.0000 30.1434 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.03 -0.05 0.01 0.03 0.02 0.00 -0.04 2 6 -0.01 0.16 0.00 0.00 0.00 0.02 0.00 0.00 0.04 3 1 -0.02 -0.35 0.03 0.21 0.25 0.12 -0.12 -0.44 -0.01 4 1 -0.01 0.12 0.04 0.00 -0.28 -0.21 0.02 -0.10 0.13 5 1 -0.09 -0.43 0.00 0.00 0.00 -0.08 0.00 0.00 0.17 6 6 0.01 -0.04 0.03 0.05 -0.01 0.03 -0.02 0.00 -0.04 7 1 -0.02 -0.35 -0.03 -0.21 -0.25 0.12 0.12 0.44 -0.01 8 1 -0.01 0.12 -0.04 0.00 0.28 -0.21 -0.02 0.10 0.13 9 6 0.01 -0.04 -0.03 0.05 -0.01 -0.03 0.02 0.00 -0.04 10 6 -0.01 0.16 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 11 1 -0.01 0.12 0.04 0.00 0.28 0.21 0.02 -0.10 0.13 12 1 -0.02 -0.35 0.03 -0.21 -0.25 -0.12 -0.12 -0.44 -0.01 13 1 -0.09 -0.43 0.00 0.00 0.00 0.08 0.00 0.00 0.17 14 6 0.01 -0.04 0.03 -0.05 0.01 -0.03 -0.02 0.00 -0.04 15 1 -0.02 -0.35 -0.03 0.21 0.25 -0.12 0.12 0.44 -0.01 16 1 -0.01 0.12 -0.04 0.00 -0.28 0.21 -0.02 0.10 0.13 13 14 15 A A B Frequencies -- 940.9429 988.1846 990.3534 Red. masses -- 1.2532 1.6960 1.1779 Frc consts -- 0.6537 0.9758 0.6807 IR Inten -- 1.2360 0.0000 19.0331 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.00 0.02 0.03 -0.10 -0.03 0.00 0.04 2 6 0.00 0.00 -0.03 0.01 -0.09 0.00 0.04 0.04 0.00 3 1 -0.20 0.15 -0.19 -0.20 -0.31 -0.15 0.13 0.24 0.07 4 1 0.03 0.21 0.29 0.01 -0.06 0.10 0.01 -0.25 -0.07 5 1 0.00 0.00 0.19 0.07 0.36 0.00 -0.02 -0.45 0.00 6 6 -0.07 -0.01 0.00 0.02 0.03 0.10 -0.03 0.00 -0.04 7 1 0.20 -0.15 -0.19 -0.20 -0.31 0.15 0.13 0.24 -0.07 8 1 -0.03 -0.21 0.29 0.01 -0.06 -0.10 0.01 -0.25 0.07 9 6 0.07 0.01 0.00 -0.02 -0.03 0.10 -0.03 0.00 0.04 10 6 0.00 0.00 -0.03 -0.01 0.09 0.00 0.04 0.04 0.00 11 1 0.03 0.21 0.29 -0.01 0.06 -0.10 0.01 -0.25 -0.07 12 1 -0.20 0.15 -0.19 0.20 0.31 0.15 0.13 0.24 0.07 13 1 0.00 0.00 0.19 -0.07 -0.36 0.00 -0.02 -0.45 0.00 14 6 -0.07 -0.01 0.00 -0.02 -0.03 -0.10 -0.03 0.00 -0.04 15 1 0.20 -0.15 -0.19 0.20 0.31 -0.15 0.13 0.24 -0.07 16 1 -0.03 -0.21 0.29 -0.01 0.06 0.10 0.01 -0.25 0.07 16 17 18 B B A Frequencies -- 1002.7449 1036.7424 1053.7879 Red. masses -- 1.0371 1.6625 1.2760 Frc consts -- 0.6144 1.0528 0.8348 IR Inten -- 0.0000 0.2534 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.01 0.03 0.11 0.00 -0.02 -0.07 2 6 0.00 0.00 0.00 -0.05 -0.01 0.00 0.03 0.01 0.00 3 1 0.14 -0.24 0.16 0.21 -0.29 0.30 -0.14 0.35 -0.24 4 1 -0.04 0.23 -0.23 0.03 -0.07 -0.04 -0.03 0.18 0.01 5 1 0.00 0.00 -0.28 -0.04 0.15 0.00 0.02 -0.10 0.00 6 6 0.02 0.00 0.01 0.01 0.03 -0.11 0.00 -0.02 0.07 7 1 -0.14 0.24 0.16 0.21 -0.29 -0.30 -0.14 0.35 0.24 8 1 0.04 -0.23 -0.23 0.03 -0.07 0.04 -0.03 0.18 -0.01 9 6 0.02 0.00 -0.01 0.01 0.03 0.11 0.00 0.02 0.07 10 6 0.00 0.00 0.00 -0.05 -0.01 0.00 -0.03 -0.01 0.00 11 1 0.04 -0.23 0.23 0.03 -0.07 -0.04 0.03 -0.18 -0.01 12 1 -0.14 0.24 -0.16 0.21 -0.29 0.30 0.14 -0.35 0.24 13 1 0.00 0.00 0.28 -0.04 0.15 0.00 -0.02 0.10 0.00 14 6 -0.02 0.00 -0.01 0.01 0.03 -0.11 0.00 0.02 -0.07 15 1 0.14 -0.24 -0.16 0.21 -0.29 -0.30 0.14 -0.35 -0.24 16 1 -0.04 0.23 0.23 0.03 -0.07 0.04 0.03 -0.18 0.01 19 20 21 A B A Frequencies -- 1058.6015 1128.3312 1128.6738 Red. masses -- 1.0497 1.2298 1.2097 Frc consts -- 0.6931 0.9225 0.9080 IR Inten -- 1.4319 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.00 -0.07 0.02 0.05 -0.01 0.03 2 6 0.00 0.00 -0.01 0.00 0.00 0.03 -0.04 0.00 0.00 3 1 0.07 -0.18 0.09 -0.01 0.35 -0.08 0.03 -0.07 0.04 4 1 -0.01 0.42 -0.12 -0.04 0.33 -0.06 0.00 0.45 0.02 5 1 0.00 0.00 -0.16 0.00 0.00 -0.03 -0.01 0.27 0.00 6 6 -0.02 -0.02 0.01 0.00 0.07 0.02 0.05 -0.01 -0.03 7 1 -0.07 0.18 0.09 0.01 -0.35 -0.08 0.03 -0.07 -0.04 8 1 0.01 -0.42 -0.12 0.04 -0.33 -0.06 0.00 0.45 -0.02 9 6 0.02 0.02 0.01 0.00 0.07 -0.02 -0.05 0.01 -0.03 10 6 0.00 0.00 -0.01 0.00 0.00 -0.03 0.04 0.00 0.00 11 1 -0.01 0.42 -0.12 0.04 -0.33 0.06 0.00 -0.45 -0.02 12 1 0.07 -0.18 0.09 0.01 -0.35 0.08 -0.03 0.07 -0.04 13 1 0.00 0.00 -0.16 0.00 0.00 0.03 0.01 -0.27 0.00 14 6 -0.02 -0.02 0.01 0.00 -0.07 -0.02 -0.05 0.01 0.03 15 1 -0.07 0.18 0.09 -0.01 0.35 0.08 -0.03 0.07 0.04 16 1 0.01 -0.42 -0.12 -0.04 0.33 0.06 0.00 -0.45 0.02 22 23 24 B A A Frequencies -- 1160.2210 1260.0433 1272.6048 Red. masses -- 1.3729 1.4100 1.8602 Frc consts -- 1.0889 1.3190 1.7750 IR Inten -- 0.5384 1.5006 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.06 -0.05 -0.02 -0.04 -0.08 0.01 -0.01 2 6 0.01 0.03 0.00 0.00 0.00 0.09 0.16 -0.04 0.00 3 1 0.10 0.22 0.06 -0.05 0.08 -0.07 0.06 -0.11 0.08 4 1 -0.05 0.41 -0.11 -0.07 0.17 -0.21 -0.08 0.19 -0.39 5 1 0.00 0.04 0.00 0.00 0.00 0.54 0.17 0.01 0.00 6 6 -0.01 -0.07 -0.06 0.05 0.02 -0.04 -0.08 0.01 0.01 7 1 0.10 0.22 -0.06 0.05 -0.08 -0.07 0.06 -0.11 -0.08 8 1 -0.05 0.41 0.11 0.07 -0.17 -0.21 -0.08 0.19 0.39 9 6 -0.01 -0.07 0.06 -0.05 -0.02 -0.04 0.08 -0.01 0.01 10 6 0.01 0.03 0.00 0.00 0.00 0.09 -0.16 0.04 0.00 11 1 -0.05 0.41 -0.11 -0.07 0.17 -0.21 0.08 -0.19 0.39 12 1 0.10 0.22 0.06 -0.05 0.08 -0.07 -0.06 0.11 -0.08 13 1 0.00 0.04 0.00 0.00 0.00 0.54 -0.17 -0.01 0.00 14 6 -0.01 -0.07 -0.06 0.05 0.02 -0.04 0.08 -0.01 -0.01 15 1 0.10 0.22 -0.06 0.05 -0.08 -0.07 -0.06 0.11 0.08 16 1 -0.05 0.41 0.11 0.07 -0.17 -0.21 0.08 -0.19 -0.39 25 26 27 B B A Frequencies -- 1296.6853 1302.2391 1439.3367 Red. masses -- 1.2898 2.0167 1.4159 Frc consts -- 1.2777 2.0149 1.7282 IR Inten -- 0.0000 1.6582 0.5858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.04 -0.08 0.03 -0.04 0.03 -0.01 -0.01 2 6 0.00 0.00 0.06 0.16 -0.04 0.00 0.00 0.00 0.13 3 1 -0.04 -0.06 -0.02 0.02 -0.22 0.07 -0.26 0.04 -0.20 4 1 -0.06 0.08 -0.20 -0.07 0.08 -0.38 0.03 -0.02 -0.17 5 1 0.00 0.00 0.61 0.17 0.00 0.00 0.00 0.00 -0.46 6 6 0.05 -0.01 -0.04 -0.08 0.03 0.04 -0.03 0.01 -0.01 7 1 0.04 0.06 -0.02 0.02 -0.22 -0.07 0.26 -0.04 -0.20 8 1 0.06 -0.08 -0.20 -0.07 0.08 0.38 -0.03 0.02 -0.17 9 6 0.05 -0.01 0.04 -0.08 0.03 -0.04 0.03 -0.01 -0.01 10 6 0.00 0.00 -0.06 0.16 -0.04 0.00 0.00 0.00 0.13 11 1 0.06 -0.08 0.20 -0.07 0.08 -0.38 0.03 -0.02 -0.17 12 1 0.04 0.06 0.02 0.02 -0.22 0.07 -0.26 0.04 -0.20 13 1 0.00 0.00 -0.61 0.17 0.00 0.00 0.00 0.00 -0.46 14 6 -0.05 0.01 0.04 -0.08 0.03 0.04 -0.03 0.01 -0.01 15 1 -0.04 -0.06 0.02 0.02 -0.22 -0.07 0.26 -0.04 -0.20 16 1 -0.06 0.08 0.20 -0.07 0.08 0.38 -0.03 0.02 -0.17 28 29 30 B B A Frequencies -- 1472.5666 1549.4206 1550.2650 Red. masses -- 1.2319 1.2587 1.2350 Frc consts -- 1.5739 1.7804 1.7488 IR Inten -- 0.0000 7.3617 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.04 0.00 0.06 -0.04 0.00 -0.06 2 6 0.00 0.00 -0.09 -0.03 0.02 0.00 0.03 -0.02 0.00 3 1 0.31 0.02 0.19 -0.33 -0.01 -0.15 0.33 0.04 0.15 4 1 -0.04 0.10 0.26 0.07 -0.07 -0.32 -0.07 0.07 0.32 5 1 0.00 0.00 0.26 -0.04 0.00 0.00 0.04 -0.01 0.00 6 6 0.02 0.02 0.00 0.04 0.00 -0.06 -0.04 0.00 0.06 7 1 -0.31 -0.02 0.19 -0.33 -0.01 0.15 0.33 0.04 -0.15 8 1 0.04 -0.10 0.26 0.07 -0.07 0.32 -0.07 0.07 -0.32 9 6 0.02 0.02 0.00 0.04 0.00 0.06 0.04 0.00 0.06 10 6 0.00 0.00 0.09 -0.03 0.02 0.00 -0.03 0.02 0.00 11 1 0.04 -0.10 -0.26 0.07 -0.07 -0.32 0.07 -0.07 -0.32 12 1 -0.31 -0.02 -0.19 -0.33 -0.01 -0.15 -0.33 -0.04 -0.15 13 1 0.00 0.00 -0.26 -0.04 0.00 0.00 -0.04 0.01 0.00 14 6 -0.02 -0.02 0.00 0.04 0.00 -0.06 0.04 0.00 -0.06 15 1 0.31 0.02 -0.19 -0.33 -0.01 0.15 -0.33 -0.04 0.15 16 1 -0.04 0.10 -0.26 0.07 -0.07 0.32 0.07 -0.07 0.32 31 32 33 A B B Frequencies -- 1556.1953 1609.2896 3127.8579 Red. masses -- 1.6041 2.9046 1.0584 Frc consts -- 2.2888 4.4320 6.1011 IR Inten -- 0.0015 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.08 0.04 -0.02 0.13 0.01 0.01 0.03 2 6 0.00 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 3 1 0.27 0.08 0.07 -0.22 -0.02 -0.01 0.18 -0.07 -0.30 4 1 -0.07 0.10 0.34 0.08 -0.02 -0.31 -0.34 -0.04 -0.02 5 1 0.00 0.00 -0.21 0.00 0.00 0.32 0.00 0.00 0.00 6 6 0.03 0.01 -0.08 -0.04 0.02 0.13 -0.01 -0.01 0.03 7 1 -0.27 -0.08 0.07 0.22 0.02 -0.01 -0.18 0.07 -0.30 8 1 0.07 -0.10 0.34 -0.08 0.02 -0.31 0.34 0.04 -0.02 9 6 -0.03 -0.01 -0.08 -0.04 0.02 -0.13 -0.01 -0.01 -0.03 10 6 0.00 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 11 1 -0.07 0.10 0.34 -0.08 0.02 0.31 0.34 0.04 0.02 12 1 0.27 0.08 0.07 0.22 0.02 0.01 -0.18 0.07 0.30 13 1 0.00 0.00 -0.21 0.00 0.00 -0.32 0.00 0.00 0.00 14 6 0.03 0.01 -0.08 0.04 -0.02 -0.13 0.01 0.01 -0.03 15 1 -0.27 -0.08 0.07 -0.22 -0.02 0.01 0.18 -0.07 0.30 16 1 0.07 -0.10 0.34 0.08 -0.02 0.31 -0.34 -0.04 0.02 34 35 36 B A A Frequencies -- 3129.0006 3131.9856 3132.6894 Red. masses -- 1.0586 1.0574 1.0601 Frc consts -- 6.1065 6.1110 6.1297 IR Inten -- 25.1442 52.8007 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.02 -0.01 -0.03 -0.01 -0.01 -0.03 2 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 3 1 0.18 -0.07 -0.31 -0.18 0.07 0.29 -0.17 0.07 0.30 4 1 -0.30 -0.03 -0.01 0.35 0.04 0.02 0.29 0.03 0.01 5 1 -0.21 0.02 0.00 0.00 0.00 0.00 0.29 -0.03 0.00 6 6 0.01 0.01 -0.03 0.02 0.01 -0.03 -0.01 -0.01 0.03 7 1 0.18 -0.07 0.31 0.18 -0.07 0.29 -0.17 0.07 -0.30 8 1 -0.30 -0.03 0.01 -0.35 -0.04 0.02 0.29 0.03 -0.01 9 6 0.01 0.01 0.03 -0.02 -0.01 -0.03 0.01 0.01 0.03 10 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 11 1 -0.30 -0.03 -0.01 0.35 0.04 0.02 -0.29 -0.03 -0.01 12 1 0.18 -0.07 -0.31 -0.18 0.07 0.29 0.17 -0.07 -0.30 13 1 -0.21 0.02 0.00 0.00 0.00 0.00 -0.29 0.03 0.00 14 6 0.01 0.01 -0.03 0.02 0.01 -0.03 0.01 0.01 -0.03 15 1 0.18 -0.07 0.31 0.18 -0.07 0.29 0.17 -0.07 0.30 16 1 -0.30 -0.03 0.01 -0.35 -0.04 0.02 -0.29 -0.03 0.01 37 38 39 B A A Frequencies -- 3143.9397 3145.2052 3196.1074 Red. masses -- 1.0886 1.0862 1.1148 Frc consts -- 6.3394 6.3305 6.7095 IR Inten -- 21.6699 0.0000 11.3186 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.02 0.00 0.01 -0.04 0.00 0.02 2 6 -0.06 0.01 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 3 1 0.02 0.00 -0.03 0.04 -0.02 -0.07 0.17 -0.07 -0.30 4 1 -0.19 -0.02 -0.01 -0.22 -0.03 -0.02 0.34 0.04 0.03 5 1 0.64 -0.07 0.00 0.61 -0.07 0.00 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 0.02 7 1 0.02 0.00 0.03 0.04 -0.02 0.07 -0.17 0.07 -0.30 8 1 -0.19 -0.02 0.01 -0.22 -0.03 0.02 -0.34 -0.04 0.03 9 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.04 0.00 0.02 10 6 -0.06 0.01 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 11 1 -0.19 -0.02 -0.01 0.22 0.03 0.02 0.34 0.04 0.03 12 1 0.02 0.00 -0.03 -0.04 0.02 0.07 0.17 -0.07 -0.30 13 1 0.64 -0.07 0.00 -0.61 0.07 0.00 0.00 0.00 0.00 14 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 0.02 15 1 0.02 0.00 0.03 -0.04 0.02 -0.07 -0.17 0.07 -0.30 16 1 -0.19 -0.02 0.01 0.22 0.03 -0.02 -0.34 -0.04 0.03 40 41 42 A B B Frequencies -- 3199.5726 3200.1934 3202.5890 Red. masses -- 1.1143 1.1139 1.1119 Frc consts -- 6.7211 6.7211 6.7195 IR Inten -- 0.0000 0.0000 62.2975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 0.04 0.00 -0.02 0.04 0.00 -0.02 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 3 1 0.16 -0.07 -0.30 -0.16 0.07 0.29 -0.16 0.07 0.28 4 1 0.34 0.04 0.03 -0.35 -0.05 -0.03 -0.35 -0.04 -0.03 5 1 0.16 -0.02 0.00 0.00 0.00 0.00 -0.17 0.02 0.00 6 6 -0.04 0.00 -0.02 -0.04 0.00 -0.02 0.04 0.00 0.02 7 1 0.16 -0.07 0.30 0.16 -0.07 0.29 -0.16 0.07 -0.28 8 1 0.34 0.04 -0.03 0.35 0.05 -0.03 -0.35 -0.04 0.03 9 6 0.04 0.00 -0.02 -0.04 0.00 0.02 0.04 0.00 -0.02 10 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 11 1 -0.34 -0.04 -0.03 0.35 0.05 0.03 -0.35 -0.04 -0.03 12 1 -0.16 0.07 0.30 0.16 -0.07 -0.29 -0.16 0.07 0.28 13 1 -0.16 0.02 0.00 0.00 0.00 0.00 -0.17 0.02 0.00 14 6 0.04 0.00 0.02 0.04 0.00 0.02 0.04 0.00 0.02 15 1 -0.16 0.07 -0.30 -0.16 0.07 -0.29 -0.16 0.07 -0.28 16 1 -0.34 -0.04 0.03 -0.35 -0.05 0.03 -0.35 -0.04 0.03 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.66042 443.43851 733.86957 X -0.24485 0.00000 0.96956 Y 0.96956 0.00000 0.24485 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21672 0.19532 0.11802 Rotational constants (GHZ): 4.51569 4.06988 2.45921 1 imaginary frequencies ignored. Zero-point vibrational energy 372959.0 (Joules/Mol) 89.13934 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 280.68 377.75 538.04 560.64 630.94 (Kelvin) 701.01 740.86 1123.63 1137.62 1194.30 1271.65 1353.81 1421.78 1424.90 1442.72 1491.64 1516.16 1523.09 1623.41 1623.91 1669.30 1812.92 1830.99 1865.64 1873.63 2070.88 2118.69 2229.27 2230.48 2239.02 2315.41 4500.28 4501.93 4506.22 4507.24 4523.42 4525.24 4598.48 4603.47 4604.36 4607.81 Zero-point correction= 0.142053 (Hartree/Particle) Thermal correction to Energy= 0.147981 Thermal correction to Enthalpy= 0.148925 Thermal correction to Gibbs Free Energy= 0.113813 Sum of electronic and zero-point Energies= -234.414880 Sum of electronic and thermal Energies= -234.408951 Sum of electronic and thermal Enthalpies= -234.408007 Sum of electronic and thermal Free Energies= -234.443119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.860 23.286 73.901 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.989 Vibrational 91.082 17.325 9.782 Vibration 1 0.636 1.847 2.179 Vibration 2 0.670 1.741 1.645 Vibration 3 0.745 1.526 1.064 Vibration 4 0.758 1.492 1.001 Vibration 5 0.799 1.386 0.831 Vibration 6 0.843 1.278 0.691 Vibration 7 0.870 1.217 0.622 Q Log10(Q) Ln(Q) Total Bot 0.446536D-52 -52.350144 -120.540660 Total V=0 0.975824D+13 12.989372 29.909134 Vib (Bot) 0.236685D-64 -64.625829 -148.806471 Vib (Bot) 1 0.102400D+01 0.010300 0.023716 Vib (Bot) 2 0.738863D+00 -0.131436 -0.302642 Vib (Bot) 3 0.485526D+00 -0.313787 -0.722522 Vib (Bot) 4 0.460845D+00 -0.336446 -0.774695 Vib (Bot) 5 0.394671D+00 -0.403765 -0.929702 Vib (Bot) 6 0.341125D+00 -0.467087 -1.075507 Vib (Bot) 7 0.314928D+00 -0.501789 -1.155412 Vib (V=0) 0.517233D+01 0.713686 1.643323 Vib (V=0) 1 0.163955D+01 0.214725 0.494422 Vib (V=0) 2 0.139214D+01 0.143684 0.330844 Vib (V=0) 3 0.119695D+01 0.078075 0.179774 Vib (V=0) 4 0.117998D+01 0.071876 0.165501 Vib (V=0) 5 0.113700D+01 0.055759 0.128391 Vib (V=0) 6 0.110528D+01 0.043473 0.100100 Vib (V=0) 7 0.109091D+01 0.037791 0.087016 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.645488D+05 4.809888 11.075177 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000180 0.000000038 -0.000000682 2 6 -0.000000173 -0.000000016 -0.000001058 3 1 -0.000000146 0.000000003 -0.000000953 4 1 0.000000959 0.000000004 -0.000000592 5 1 -0.000000937 0.000000002 -0.000001315 6 6 0.000000179 -0.000000035 -0.000000681 7 1 -0.000000149 0.000000005 -0.000000950 8 1 0.000000961 -0.000000002 -0.000000597 9 6 -0.000000179 -0.000000035 0.000000681 10 6 0.000000173 -0.000000016 0.000001058 11 1 -0.000000961 -0.000000002 0.000000597 12 1 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Job cpu time: 0 days 0 hours 18 minutes 24.1 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 13:55:51 2014.