Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2948. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Mar-2014 ****************************************** %chk=E:\Physical\Part 1 - Cope Rearrangement\CHAIRTSGUESSV1reopt.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=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=1,71=2,74=-5,140=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=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97773 1.20589 -0.25658 H -1.30177 2.12523 0.19905 H -0.82335 1.2782 -1.31719 C -1.41257 -0.00054 0.27767 C -0.97678 -1.20648 -0.25699 H -1.80454 -0.00087 1.27957 H -1.30007 -2.12629 0.19819 H -0.82228 -1.27814 -1.31763 C 0.97757 -1.20577 0.25696 H 1.30147 -2.12539 -0.19815 H 0.82319 -1.27732 1.31761 C 1.4127 0.00042 -0.27766 C 0.97679 1.20646 0.25656 H 1.8047 0.00039 -1.27954 H 1.30019 2.12608 -0.19891 H 0.82262 1.27826 1.31723 Add virtual bond connecting atoms C9 and C5 Dist= 3.82D+00. Add virtual bond connecting atoms C13 and C1 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0208 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.0208 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0758 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8191 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0041 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 100.5746 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8895 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 96.4125 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 101.8491 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.5066 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 118.192 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1916 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 119.0116 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 118.8814 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 101.8402 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.8207 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 100.5618 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 96.4332 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 100.5593 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 96.437 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 101.8497 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8264 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0125 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8686 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 120.4963 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 118.1947 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1942 calculate D2E/DX2 analytically ! ! A25 A(1,13,12) 101.8647 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 100.5715 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 96.4268 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 119.0055 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 118.8654 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 113.8268 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.7662 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -18.056 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 35.7934 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -164.4964 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) -68.4539 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) 91.2564 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) 177.8498 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) -59.2455 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) 56.5124 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) -66.4033 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) 56.5014 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) 172.2593 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) 54.951 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) 177.8557 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) -66.3864 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) 177.7704 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) -35.7871 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) 68.4765 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) 18.06 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) 164.5026 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,9) -91.2339 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,10) -177.9002 calculate D2E/DX2 analytically ! ! D23 D(4,5,9,11) 66.3422 calculate D2E/DX2 analytically ! ! D24 D(4,5,9,12) -54.9978 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,10) 59.2009 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) -56.5567 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) -177.8967 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,10) -56.5502 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,11) -172.3078 calculate D2E/DX2 analytically ! ! D30 D(8,5,9,12) 66.3521 calculate D2E/DX2 analytically ! ! D31 D(5,9,12,13) 68.4642 calculate D2E/DX2 analytically ! ! D32 D(5,9,12,14) -91.2306 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 177.7617 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 18.0669 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -35.8053 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 164.5 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,1) -68.4449 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,15) -177.7643 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,16) 35.8206 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,1) 91.25 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) -18.0694 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) -164.4845 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 -0.977733 1.205891 -0.256575 2 1 0 -1.301774 2.125226 0.199054 3 1 0 -0.823345 1.278199 -1.317192 4 6 0 -1.412568 -0.000543 0.277666 5 6 0 -0.976777 -1.206482 -0.256993 6 1 0 -1.804544 -0.000870 1.279572 7 1 0 -1.300074 -2.126288 0.198186 8 1 0 -0.822278 -1.278136 -1.317630 9 6 0 0.977566 -1.205769 0.256959 10 1 0 1.301466 -2.125387 -0.198150 11 1 0 0.823188 -1.277317 1.317613 12 6 0 1.412696 0.000419 -0.277656 13 6 0 0.976790 1.206458 0.256560 14 1 0 1.804704 0.000393 -1.279539 15 1 0 1.300193 2.126079 -0.198907 16 1 0 0.822620 1.278259 1.317232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076001 0.000000 3 H 1.074231 1.801486 0.000000 4 C 1.389236 2.130105 2.127425 0.000000 5 C 2.412373 3.378443 2.705772 1.389267 0.000000 6 H 2.121235 2.437331 3.056461 1.075854 2.121257 7 H 3.378480 4.251514 3.756883 2.130203 1.075989 8 H 2.705623 3.756743 2.556335 2.127359 1.074223 9 C 3.146906 4.036616 3.448381 2.676890 2.020793 10 H 4.036778 5.000234 4.165510 3.479561 2.457283 11 H 3.447855 4.164605 4.022926 2.776733 2.392546 12 C 2.677267 3.480001 2.777271 2.879323 2.677054 13 C 2.020759 2.457498 2.392139 2.677000 3.146814 14 H 3.200256 4.043681 2.922473 3.574315 3.199810 15 H 2.457441 2.632225 2.545364 3.479758 4.036574 16 H 2.392358 2.545727 3.106347 2.777066 3.448181 6 7 8 9 10 6 H 0.000000 7 H 2.437476 0.000000 8 H 3.056422 1.801485 0.000000 9 C 3.199634 2.457326 2.392489 0.000000 10 H 4.042837 2.631557 2.545851 1.075980 0.000000 11 H 2.921599 2.545999 3.106777 1.074215 1.801530 12 C 3.574296 3.479717 2.776933 1.389259 2.130198 13 C 3.200002 4.036671 3.447887 2.412227 3.378367 14 H 4.424446 4.043030 2.921835 2.121276 2.437538 15 H 4.043415 5.000170 4.164745 3.378330 4.251466 16 H 2.922256 4.165217 4.022853 2.705288 3.756392 11 12 13 14 15 11 H 0.000000 12 C 2.127208 0.000000 13 C 2.705285 1.389220 0.000000 14 H 3.056324 1.075844 2.121234 0.000000 15 H 3.756391 2.130091 1.075984 2.437383 0.000000 16 H 2.555576 2.127142 1.074220 3.056248 1.801542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977733 1.205891 -0.256575 2 1 0 -1.301775 2.125226 0.199054 3 1 0 -0.823345 1.278199 -1.317192 4 6 0 -1.412568 -0.000543 0.277666 5 6 0 -0.976777 -1.206482 -0.256993 6 1 0 -1.804544 -0.000870 1.279572 7 1 0 -1.300073 -2.126288 0.198186 8 1 0 -0.822278 -1.278136 -1.317630 9 6 0 0.977566 -1.205769 0.256959 10 1 0 1.301467 -2.125387 -0.198150 11 1 0 0.823188 -1.277317 1.317613 12 6 0 1.412696 0.000419 -0.277656 13 6 0 0.976790 1.206458 0.256560 14 1 0 1.804704 0.000393 -1.279539 15 1 0 1.300192 2.126079 -0.198907 16 1 0 0.822620 1.278259 1.317232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908613 4.0327990 2.4713470 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7520420503 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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 canonical form, NReq=19626819. 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) = -234.554465894 A.U. after 13 cycles NFock= 13 Conv=0.56D-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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-01 1.51D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-02 4.53D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.92D-05 1.66D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.59D-07 8.07D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-10 1.66D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.64D-14 5.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 248 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18064 -10.18063 -10.18063 -10.18061 -10.16430 Alpha occ. eigenvalues -- -10.16427 -0.80945 -0.75414 -0.69864 -0.63359 Alpha occ. eigenvalues -- -0.55680 -0.54559 -0.47460 -0.45427 -0.43561 Alpha occ. eigenvalues -- -0.40538 -0.37428 -0.36274 -0.35924 -0.35147 Alpha occ. eigenvalues -- -0.33795 -0.25138 -0.19867 Alpha virt. eigenvalues -- 0.00318 0.05032 0.11105 0.11487 0.13350 Alpha virt. eigenvalues -- 0.14412 0.15287 0.15849 0.19327 0.19532 Alpha virt. eigenvalues -- 0.20366 0.20558 0.22948 0.31507 0.32010 Alpha virt. eigenvalues -- 0.36214 0.36529 0.50414 0.50718 0.51345 Alpha virt. eigenvalues -- 0.52543 0.57457 0.57526 0.60767 0.63216 Alpha virt. eigenvalues -- 0.63416 0.65709 0.67288 0.73323 0.75327 Alpha virt. eigenvalues -- 0.80032 0.81750 0.82570 0.85340 0.87112 Alpha virt. eigenvalues -- 0.87620 0.88490 0.91302 0.95032 0.95386 Alpha virt. eigenvalues -- 0.96037 0.97172 0.99105 1.07672 1.17174 Alpha virt. eigenvalues -- 1.18937 1.22725 1.23577 1.38002 1.39790 Alpha virt. eigenvalues -- 1.41899 1.54301 1.56233 1.56326 1.73334 Alpha virt. eigenvalues -- 1.74428 1.74789 1.79710 1.81794 1.90162 Alpha virt. eigenvalues -- 1.99400 2.02597 2.04826 2.07407 2.08752 Alpha virt. eigenvalues -- 2.10248 2.24478 2.27062 2.27315 2.27752 Alpha virt. eigenvalues -- 2.30206 2.30993 2.33060 2.50898 2.54269 Alpha virt. eigenvalues -- 2.60294 2.60512 2.77896 2.81352 2.86807 Alpha virt. eigenvalues -- 2.89759 4.17401 4.27048 4.28237 4.41841 Alpha virt. eigenvalues -- 4.42264 4.51019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088230 0.362204 0.377042 0.566695 -0.046238 -0.054907 2 H 0.362204 0.574633 -0.042447 -0.028273 0.005825 -0.007558 3 H 0.377042 -0.042447 0.571766 -0.033442 -0.009273 0.005997 4 C 0.566695 -0.028273 -0.033442 4.786157 0.566682 0.379940 5 C -0.046238 0.005825 -0.009273 0.566682 5.088256 -0.054910 6 H -0.054907 -0.007558 0.005997 0.379940 -0.054910 0.617808 7 H 0.005824 -0.000231 -0.000096 -0.028267 0.362199 -0.007555 8 H -0.009274 -0.000096 0.005318 -0.033450 0.377038 0.005997 9 C -0.023391 0.000595 -0.000204 -0.038290 0.137323 -0.001123 10 H 0.000595 -0.000002 -0.000044 0.001936 -0.008705 -0.000045 11 H -0.000205 -0.000044 0.000080 -0.006978 -0.020616 0.001551 12 C -0.038286 0.001936 -0.006973 -0.052383 -0.038289 -0.000372 13 C 0.137328 -0.008692 -0.020623 -0.038297 -0.023395 -0.001120 14 H -0.001120 -0.000045 0.001548 -0.000374 -0.001124 0.000027 15 H -0.008703 -0.000769 -0.002028 0.001936 0.000595 -0.000045 16 H -0.020621 -0.002027 0.002258 -0.006979 -0.000205 0.001549 7 8 9 10 11 12 1 C 0.005824 -0.009274 -0.023391 0.000595 -0.000205 -0.038286 2 H -0.000231 -0.000096 0.000595 -0.000002 -0.000044 0.001936 3 H -0.000096 0.005318 -0.000204 -0.000044 0.000080 -0.006973 4 C -0.028267 -0.033450 -0.038290 0.001936 -0.006978 -0.052383 5 C 0.362199 0.377038 0.137323 -0.008705 -0.020616 -0.038289 6 H -0.007555 0.005997 -0.001123 -0.000045 0.001551 -0.000372 7 H 0.574621 -0.042446 -0.008698 -0.000773 -0.002023 0.001935 8 H -0.042446 0.571765 -0.020610 -0.002024 0.002257 -0.006971 9 C -0.008698 -0.020610 5.088258 0.362202 0.377038 0.566672 10 H -0.000773 -0.002024 0.362202 0.574622 -0.042437 -0.028271 11 H -0.002023 0.002257 0.377038 -0.042437 0.571787 -0.033460 12 C 0.001935 -0.006971 0.566672 -0.028271 -0.033460 4.786204 13 C 0.000595 -0.000204 -0.046241 0.005826 -0.009280 0.566695 14 H -0.000045 0.001551 -0.054912 -0.007555 0.005999 0.379945 15 H -0.000002 -0.000044 0.005826 -0.000231 -0.000096 -0.028279 16 H -0.000044 0.000080 -0.009281 -0.000096 0.005326 -0.033461 13 14 15 16 1 C 0.137328 -0.001120 -0.008703 -0.020621 2 H -0.008692 -0.000045 -0.000769 -0.002027 3 H -0.020623 0.001548 -0.002028 0.002258 4 C -0.038297 -0.000374 0.001936 -0.006979 5 C -0.023395 -0.001124 0.000595 -0.000205 6 H -0.001120 0.000027 -0.000045 0.001549 7 H 0.000595 -0.000045 -0.000002 -0.000044 8 H -0.000204 0.001551 -0.000044 0.000080 9 C -0.046241 -0.054912 0.005826 -0.009281 10 H 0.005826 -0.007555 -0.000231 -0.000096 11 H -0.009280 0.005999 -0.000096 0.005326 12 C 0.566695 0.379945 -0.028279 -0.033461 13 C 5.088267 -0.054919 0.362208 0.377042 14 H -0.054919 0.617837 -0.007558 0.006000 15 H 0.362208 -0.007558 0.574638 -0.042434 16 H 0.377042 0.006000 -0.042434 0.571793 Mulliken charges: 1 1 C -0.335173 2 H 0.144992 3 H 0.151122 4 C -0.036612 5 C -0.335163 6 H 0.114768 7 H 0.145007 8 H 0.151113 9 C -0.335162 10 H 0.145004 11 H 0.151101 12 C -0.036641 13 C -0.335189 14 H 0.114746 15 H 0.144988 16 H 0.151101 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039059 4 C 0.078155 5 C -0.039043 9 C -0.039057 12 C 0.078105 13 C -0.039101 APT charges: 1 1 C -0.870091 2 H 0.496876 3 H 0.367212 4 C -0.409655 5 C -0.870014 6 H 0.421703 7 H 0.496879 8 H 0.367174 9 C -0.870064 10 H 0.496863 11 H 0.367109 12 C -0.409491 13 C -0.870183 14 H 0.421692 15 H 0.496857 16 H 0.367134 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006003 4 C 0.012048 5 C -0.005961 9 C -0.006093 12 C 0.012201 13 C -0.006192 Electronic spatial extent (au): = 567.6355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.0004 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1988 YY= -35.4649 ZZ= -36.1373 XY= -0.0024 XZ= -1.7070 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2651 YY= 2.4688 ZZ= 1.7963 XY= -0.0024 XZ= -1.7070 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0012 YYY= -0.0037 ZZZ= 0.0002 XYY= -0.0011 XXY= -0.0003 XXZ= 0.0009 XZZ= -0.0001 YZZ= 0.0008 YYZ= -0.0020 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7865 YYYY= -312.4187 ZZZZ= -90.7506 XXXY= -0.0151 XXXZ= -10.3720 YYYX= -0.0045 YYYZ= -0.0045 ZZZX= -1.5175 ZZZY= -0.0011 XXYY= -110.9425 XXZZ= -72.9852 YYZZ= -69.1424 XXYZ= -0.0008 YYXZ= -3.5273 ZZXY= -0.0003 N-N= 2.317520420503D+02 E-N=-1.005899510250D+03 KE= 2.325127879340D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.972 -0.001 120.985 -11.602 -0.005 77.537 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005858433 0.002174982 0.004187688 2 1 -0.003733097 0.008014654 0.002745303 3 1 0.000683904 0.001031291 -0.009247651 4 6 -0.009025270 -0.000026431 -0.004166969 5 6 0.005852004 -0.002141277 0.004221037 6 1 -0.002576779 -0.000002454 0.009829162 7 1 -0.003741626 -0.008019496 0.002746000 8 1 0.000705158 -0.001036167 -0.009251495 9 6 -0.005830935 -0.002154130 -0.004211968 10 1 0.003751268 -0.008025796 -0.002740155 11 1 -0.000713794 -0.001055316 0.009256624 12 6 0.008988128 -0.000024067 0.004115275 13 6 -0.005819874 0.002175857 -0.004157936 14 1 0.002579123 -0.000004131 -0.009838732 15 1 0.003732014 0.008030746 -0.002740555 16 1 -0.000708657 0.001061734 0.009254373 ------------------------------------------------------------------- Cartesian Forces: Max 0.009838732 RMS 0.005246102 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012699199 RMS 0.004221031 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 --- -0.03856 0.00490 0.00821 0.00998 0.01195 Eigenvalues --- 0.01536 0.02509 0.02618 0.03856 0.03976 Eigenvalues --- 0.04159 0.04304 0.05333 0.05411 0.05420 Eigenvalues --- 0.05606 0.05684 0.05846 0.06156 0.06828 Eigenvalues --- 0.06983 0.07276 0.08287 0.10892 0.11936 Eigenvalues --- 0.13775 0.14642 0.15277 0.37528 0.37939 Eigenvalues --- 0.38062 0.38171 0.38197 0.38310 0.38316 Eigenvalues --- 0.38603 0.38675 0.38736 0.38944 0.45595 Eigenvalues --- 0.49280 0.51993 Eigenvectors required to have negative eigenvalues: R9 R4 D16 D33 D38 1 0.56470 -0.56465 -0.11323 -0.11316 -0.11314 D1 D19 D34 D2 D41 1 -0.11314 -0.11031 -0.11029 -0.11027 -0.11022 RFO step: Lambda0=3.830408213D-13 Lambda=-4.49609058D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01621373 RMS(Int)= 0.00045776 Iteration 2 RMS(Cart)= 0.00033400 RMS(Int)= 0.00027580 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00914 0.00000 0.02413 0.02413 2.05748 R2 2.03000 0.00929 0.00000 0.02479 0.02479 2.05479 R3 2.62528 0.01266 0.00000 0.02843 0.02843 2.65370 R4 3.81868 0.00276 0.00000 -0.04529 -0.04529 3.77339 R5 2.62533 0.01263 0.00000 0.02836 0.02836 2.65370 R6 2.03307 0.01010 0.00000 0.02608 0.02608 2.05915 R7 2.03332 0.00915 0.00000 0.02415 0.02415 2.05747 R8 2.02999 0.00930 0.00000 0.02480 0.02480 2.05479 R9 3.81875 0.00274 0.00000 -0.04532 -0.04533 3.77342 R10 2.03331 0.00915 0.00000 0.02417 0.02417 2.05747 R11 2.02997 0.00931 0.00000 0.02482 0.02482 2.05479 R12 2.62532 0.01266 0.00000 0.02838 0.02838 2.65370 R13 2.62524 0.01270 0.00000 0.02846 0.02846 2.65370 R14 2.03305 0.01011 0.00000 0.02610 0.02610 2.05915 R15 2.03332 0.00915 0.00000 0.02416 0.02416 2.05748 R16 2.02998 0.00930 0.00000 0.02481 0.02481 2.05479 A1 1.98652 -0.00041 0.00000 -0.01481 -0.01536 1.97116 A2 2.07701 0.00006 0.00000 -0.00681 -0.00751 2.06951 A3 1.75536 0.00084 0.00000 0.02419 0.02417 1.77953 A4 2.07501 -0.00033 0.00000 -0.01085 -0.01139 2.06363 A5 1.68272 -0.00025 0.00000 0.01211 0.01224 1.69495 A6 1.77760 0.00059 0.00000 0.02118 0.02118 1.79878 A7 2.10324 0.00017 0.00000 -0.00443 -0.00507 2.09817 A8 2.06284 -0.00025 0.00000 -0.00635 -0.00673 2.05611 A9 2.06283 -0.00025 0.00000 -0.00635 -0.00673 2.05611 A10 2.07714 0.00005 0.00000 -0.00688 -0.00759 2.06956 A11 2.07487 -0.00033 0.00000 -0.01073 -0.01126 2.06361 A12 1.77745 0.00059 0.00000 0.02126 0.02125 1.79870 A13 1.98655 -0.00041 0.00000 -0.01483 -0.01537 1.97118 A14 1.75513 0.00086 0.00000 0.02439 0.02437 1.77951 A15 1.68308 -0.00026 0.00000 0.01178 0.01191 1.69498 A16 1.75509 0.00087 0.00000 0.02444 0.02442 1.77952 A17 1.68314 -0.00026 0.00000 0.01172 0.01185 1.69499 A18 1.77761 0.00057 0.00000 0.02110 0.02109 1.79871 A19 1.98665 -0.00042 0.00000 -0.01493 -0.01547 1.97118 A20 2.07716 0.00005 0.00000 -0.00690 -0.00761 2.06955 A21 2.07465 -0.00031 0.00000 -0.01053 -0.01105 2.06359 A22 2.10306 0.00019 0.00000 -0.00425 -0.00489 2.09816 A23 2.06289 -0.00026 0.00000 -0.00641 -0.00678 2.05611 A24 2.06288 -0.00025 0.00000 -0.00640 -0.00677 2.05611 A25 1.77787 0.00056 0.00000 0.02093 0.02092 1.79879 A26 1.75530 0.00086 0.00000 0.02424 0.02422 1.77952 A27 1.68297 -0.00025 0.00000 0.01186 0.01199 1.69495 A28 2.07704 0.00006 0.00000 -0.00684 -0.00752 2.06951 A29 2.07459 -0.00030 0.00000 -0.01045 -0.01098 2.06362 A30 1.98665 -0.00043 0.00000 -0.01495 -0.01549 1.97116 D1 -3.10261 -0.00023 0.00000 -0.00115 -0.00101 -3.10362 D2 -0.31514 -0.00130 0.00000 -0.05628 -0.05607 -0.37121 D3 0.62471 0.00117 0.00000 0.06325 0.06301 0.68772 D4 -2.87100 0.00010 0.00000 0.00812 0.00794 -2.86306 D5 -1.19475 0.00122 0.00000 0.03945 0.03942 -1.15533 D6 1.59272 0.00015 0.00000 -0.01568 -0.01565 1.57708 D7 3.10407 -0.00008 0.00000 -0.00286 -0.00289 3.10118 D8 -1.03403 0.00051 0.00000 0.00622 0.00643 -1.02760 D9 0.98633 0.00018 0.00000 -0.00101 -0.00093 0.98539 D10 -1.15896 -0.00039 0.00000 -0.00990 -0.01006 -1.16902 D11 0.98613 0.00019 0.00000 -0.00082 -0.00074 0.98540 D12 3.00649 -0.00013 0.00000 -0.00805 -0.00810 2.99839 D13 0.95908 -0.00066 0.00000 -0.01204 -0.01230 0.94677 D14 3.10417 -0.00008 0.00000 -0.00296 -0.00298 3.10119 D15 -1.15866 -0.00041 0.00000 -0.01019 -0.01035 -1.16901 D16 3.10268 0.00023 0.00000 0.00118 0.00104 3.10371 D17 -0.62460 -0.00116 0.00000 -0.06318 -0.06293 -0.68754 D18 1.19514 -0.00122 0.00000 -0.03968 -0.03965 1.15549 D19 0.31521 0.00130 0.00000 0.05631 0.05610 0.37131 D20 2.87111 -0.00009 0.00000 -0.00805 -0.00787 2.86324 D21 -1.59233 -0.00016 0.00000 0.01545 0.01541 -1.57692 D22 -3.10494 0.00009 0.00000 0.00336 0.00339 -3.10155 D23 1.15789 0.00041 0.00000 0.01056 0.01072 1.16861 D24 -0.95989 0.00067 0.00000 0.01249 0.01276 -0.94713 D25 1.03325 -0.00050 0.00000 -0.00582 -0.00603 1.02722 D26 -0.98710 -0.00018 0.00000 0.00138 0.00130 -0.98580 D27 -3.10488 0.00008 0.00000 0.00331 0.00334 -3.10155 D28 -0.98699 -0.00019 0.00000 0.00127 0.00119 -0.98580 D29 -3.00734 0.00013 0.00000 0.00847 0.00853 -2.99881 D30 1.15806 0.00040 0.00000 0.01040 0.01056 1.16862 D31 1.19493 -0.00122 0.00000 -0.03949 -0.03946 1.15547 D32 -1.59227 -0.00016 0.00000 0.01540 0.01536 -1.57691 D33 3.10253 0.00023 0.00000 0.00133 0.00118 3.10371 D34 0.31533 0.00130 0.00000 0.05621 0.05600 0.37133 D35 -0.62492 -0.00115 0.00000 -0.06289 -0.06265 -0.68757 D36 2.87107 -0.00009 0.00000 -0.00800 -0.00783 2.86324 D37 -1.19459 0.00122 0.00000 0.03931 0.03928 -1.15531 D38 -3.10257 -0.00022 0.00000 -0.00117 -0.00103 -3.10360 D39 0.62519 0.00115 0.00000 0.06279 0.06255 0.68774 D40 1.59261 0.00015 0.00000 -0.01558 -0.01554 1.57707 D41 -0.31537 -0.00129 0.00000 -0.05606 -0.05585 -0.37122 D42 -2.87080 0.00009 0.00000 0.00790 0.00773 -2.86307 Item Value Threshold Converged? Maximum Force 0.012699 0.000450 NO RMS Force 0.004221 0.000300 NO Maximum Displacement 0.036767 0.001800 NO RMS Displacement 0.016073 0.001200 NO Predicted change in Energy=-2.375896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966991 1.217154 -0.249987 2 1 0 -1.316826 2.144638 0.200358 3 1 0 -0.827878 1.294414 -1.325629 4 6 0 -1.430028 -0.000520 0.274292 5 6 0 -0.966131 -1.217769 -0.250199 6 1 0 -1.818152 -0.000750 1.292482 7 1 0 -1.315351 -2.145608 0.199887 8 1 0 -0.826802 -1.294670 -1.325838 9 6 0 0.966966 -1.217126 0.250180 10 1 0 1.316821 -2.144712 -0.199932 11 1 0 0.827702 -1.294150 1.325818 12 6 0 1.430052 0.000456 -0.274262 13 6 0 0.966180 1.217796 0.250049 14 1 0 1.818173 0.000526 -1.292453 15 1 0 1.315383 2.145535 -0.200258 16 1 0 0.827012 1.294918 1.325694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088770 0.000000 3 H 1.087349 1.813997 0.000000 4 C 1.404280 2.149414 2.144572 0.000000 5 C 2.434924 3.410538 2.736189 1.404275 0.000000 6 H 2.141722 2.459014 3.084250 1.089656 2.141715 7 H 3.410559 4.290246 3.794546 2.149440 1.088769 8 H 2.736123 3.794500 2.589085 2.144557 1.087347 9 C 3.148980 4.064436 3.465901 2.688176 1.996808 10 H 4.064536 5.049243 4.206485 3.516764 2.464471 11 H 3.465650 4.206057 4.058543 2.806515 2.389037 12 C 2.688264 3.516834 2.806768 2.912211 2.688186 13 C 1.996795 2.464472 2.388990 2.688251 3.148976 14 H 3.213107 4.080921 2.945646 3.606314 3.212924 15 H 2.464467 2.662521 2.566014 3.516821 4.064433 16 H 2.388988 2.566018 3.125407 2.806748 3.465891 6 7 8 9 10 6 H 0.000000 7 H 2.459063 0.000000 8 H 3.084250 1.814004 0.000000 9 C 3.212918 2.464463 2.389027 0.000000 10 H 4.080677 2.662364 2.566195 1.088768 0.000000 11 H 2.945256 2.566198 3.125485 1.087348 1.814003 12 C 3.606316 3.516766 2.806520 1.404277 2.149440 13 C 3.213102 4.064528 3.465645 2.434922 3.410557 14 H 4.461473 4.080679 2.945257 2.141716 2.459066 15 H 4.080913 5.049236 4.206055 3.410539 4.290248 16 H 2.945633 4.206469 4.058533 2.736180 3.794536 11 12 13 14 15 11 H 0.000000 12 C 2.144548 0.000000 13 C 2.736115 1.404278 0.000000 14 H 3.084244 1.089656 2.141717 0.000000 15 H 3.794492 2.149416 1.088769 2.459014 0.000000 16 H 2.589068 2.144563 1.087348 3.084241 1.813997 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965264 1.217446 -0.255218 2 1 0 -1.317232 2.145045 0.193223 3 1 0 -0.820339 1.294646 -1.330097 4 6 0 -1.431492 -0.000076 0.266579 5 6 0 -0.965153 -1.217477 -0.255391 6 1 0 -1.825091 -0.000170 1.282664 7 1 0 -1.317077 -2.145201 0.192823 8 1 0 -0.820061 -1.294439 -1.330262 9 6 0 0.965222 -1.217422 0.255387 10 1 0 1.317208 -2.145124 -0.192822 11 1 0 0.820146 -1.294385 1.330261 12 6 0 1.431500 0.000008 -0.266573 13 6 0 0.965188 1.217500 0.255216 14 1 0 1.825095 -0.000057 -1.282660 15 1 0 1.317095 2.145124 -0.193219 16 1 0 0.820255 1.294683 1.330095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5176724 4.0188678 2.4439370 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2048369559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "E:\Physical\Part 1 - Cope Rearrangement\CHAIRTSGUESSV1reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000005 0.002826 0.000156 Ang= 0.32 deg. 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 canonical form, NReq=19626819. 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) = -234.556904446 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001315171 0.000205105 0.000736616 2 1 -0.000281046 0.000418641 0.000029352 3 1 -0.000137235 0.000157541 -0.000508379 4 6 -0.001433569 -0.000001437 -0.000808230 5 6 0.001314772 -0.000202150 0.000740847 6 1 0.000123584 0.000000003 0.000604155 7 1 -0.000282163 -0.000417829 0.000030953 8 1 -0.000137721 -0.000160169 -0.000509157 9 6 -0.001311966 -0.000201142 -0.000738890 10 1 0.000282102 -0.000418079 -0.000031362 11 1 0.000136679 -0.000161063 0.000508991 12 6 0.001431215 -0.000001659 0.000804251 13 6 -0.001314895 0.000205239 -0.000734332 14 1 -0.000123115 -0.000000453 -0.000604210 15 1 0.000281417 0.000418891 -0.000029475 16 1 0.000136769 0.000158561 0.000508870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001433569 RMS 0.000606361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000858703 RMS 0.000269301 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. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03855 0.00490 0.00871 0.01044 0.01195 Eigenvalues --- 0.01539 0.02509 0.02617 0.03854 0.03974 Eigenvalues --- 0.04157 0.04307 0.05332 0.05408 0.05425 Eigenvalues --- 0.05603 0.05682 0.05844 0.06159 0.06823 Eigenvalues --- 0.06980 0.07273 0.08308 0.10884 0.11916 Eigenvalues --- 0.13761 0.14642 0.15267 0.37525 0.37939 Eigenvalues --- 0.37980 0.38171 0.38197 0.38300 0.38316 Eigenvalues --- 0.38522 0.38603 0.38675 0.38943 0.45592 Eigenvalues --- 0.49280 0.51563 Eigenvectors required to have negative eigenvalues: R9 R4 D16 D33 D38 1 0.56631 -0.56629 -0.11123 -0.11117 -0.11115 D1 D19 D2 D34 D41 1 -0.11114 -0.10800 -0.10799 -0.10799 -0.10795 RFO step: Lambda0=2.079127842D-11 Lambda=-1.33531091D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00576208 RMS(Int)= 0.00006930 Iteration 2 RMS(Cart)= 0.00005000 RMS(Int)= 0.00004981 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05748 0.00046 0.00000 0.00204 0.00204 2.05952 R2 2.05479 0.00049 0.00000 0.00224 0.00224 2.05703 R3 2.65370 0.00086 0.00000 0.00504 0.00504 2.65874 R4 3.77339 -0.00027 0.00000 -0.04567 -0.04567 3.72772 R5 2.65370 0.00085 0.00000 0.00504 0.00504 2.65874 R6 2.05915 0.00052 0.00000 0.00178 0.00178 2.06093 R7 2.05747 0.00046 0.00000 0.00204 0.00204 2.05952 R8 2.05479 0.00050 0.00000 0.00224 0.00224 2.05703 R9 3.77342 -0.00027 0.00000 -0.04570 -0.04570 3.72772 R10 2.05747 0.00046 0.00000 0.00204 0.00204 2.05952 R11 2.05479 0.00050 0.00000 0.00224 0.00224 2.05703 R12 2.65370 0.00085 0.00000 0.00504 0.00504 2.65874 R13 2.65370 0.00086 0.00000 0.00504 0.00504 2.65874 R14 2.05915 0.00052 0.00000 0.00178 0.00178 2.06093 R15 2.05748 0.00046 0.00000 0.00204 0.00204 2.05952 R16 2.05479 0.00050 0.00000 0.00224 0.00224 2.05703 A1 1.97116 -0.00009 0.00000 -0.00642 -0.00652 1.96464 A2 2.06951 0.00002 0.00000 -0.00454 -0.00462 2.06488 A3 1.77953 0.00009 0.00000 0.00646 0.00647 1.78599 A4 2.06363 -0.00007 0.00000 -0.00403 -0.00416 2.05947 A5 1.69495 0.00005 0.00000 0.00919 0.00920 1.70415 A6 1.79878 0.00008 0.00000 0.00854 0.00856 1.80734 A7 2.09817 0.00004 0.00000 -0.00386 -0.00399 2.09417 A8 2.05611 -0.00006 0.00000 -0.00243 -0.00250 2.05361 A9 2.05611 -0.00006 0.00000 -0.00242 -0.00249 2.05361 A10 2.06956 0.00002 0.00000 -0.00458 -0.00467 2.06489 A11 2.06361 -0.00007 0.00000 -0.00402 -0.00415 2.05946 A12 1.79870 0.00008 0.00000 0.00861 0.00863 1.80732 A13 1.97118 -0.00009 0.00000 -0.00643 -0.00653 1.96464 A14 1.77951 0.00009 0.00000 0.00649 0.00650 1.78600 A15 1.69498 0.00005 0.00000 0.00916 0.00917 1.70415 A16 1.77952 0.00009 0.00000 0.00648 0.00649 1.78600 A17 1.69499 0.00005 0.00000 0.00915 0.00916 1.70415 A18 1.79871 0.00008 0.00000 0.00860 0.00862 1.80732 A19 1.97118 -0.00009 0.00000 -0.00643 -0.00653 1.96464 A20 2.06955 0.00002 0.00000 -0.00458 -0.00467 2.06489 A21 2.06359 -0.00007 0.00000 -0.00400 -0.00413 2.05946 A22 2.09816 0.00004 0.00000 -0.00385 -0.00399 2.09417 A23 2.05611 -0.00006 0.00000 -0.00242 -0.00249 2.05361 A24 2.05611 -0.00006 0.00000 -0.00242 -0.00249 2.05361 A25 1.79879 0.00008 0.00000 0.00852 0.00854 1.80734 A26 1.77952 0.00009 0.00000 0.00647 0.00648 1.78600 A27 1.69495 0.00005 0.00000 0.00919 0.00920 1.70415 A28 2.06951 0.00002 0.00000 -0.00455 -0.00463 2.06488 A29 2.06362 -0.00007 0.00000 -0.00402 -0.00415 2.05947 A30 1.97116 -0.00009 0.00000 -0.00642 -0.00652 1.96464 D1 -3.10362 0.00001 0.00000 0.00352 0.00354 -3.10008 D2 -0.37121 -0.00025 0.00000 -0.02034 -0.02030 -0.39151 D3 0.68772 0.00028 0.00000 0.02991 0.02986 0.71758 D4 -2.86306 0.00002 0.00000 0.00605 0.00602 -2.85704 D5 -1.15533 0.00019 0.00000 0.01514 0.01513 -1.14020 D6 1.57708 -0.00007 0.00000 -0.00872 -0.00871 1.56837 D7 3.10118 -0.00003 0.00000 -0.00212 -0.00212 3.09905 D8 -1.02760 0.00006 0.00000 -0.00097 -0.00096 -1.02855 D9 0.98539 0.00001 0.00000 -0.00347 -0.00348 0.98192 D10 -1.16902 -0.00008 0.00000 -0.00463 -0.00465 -1.17366 D11 0.98540 0.00001 0.00000 -0.00347 -0.00348 0.98191 D12 2.99839 -0.00005 0.00000 -0.00597 -0.00600 2.99239 D13 0.94677 -0.00012 0.00000 -0.00328 -0.00330 0.94347 D14 3.10119 -0.00003 0.00000 -0.00213 -0.00213 3.09905 D15 -1.16901 -0.00008 0.00000 -0.00463 -0.00466 -1.17366 D16 3.10371 -0.00001 0.00000 -0.00358 -0.00360 3.10011 D17 -0.68754 -0.00028 0.00000 -0.03006 -0.03001 -0.71754 D18 1.15549 -0.00019 0.00000 -0.01527 -0.01526 1.14023 D19 0.37131 0.00025 0.00000 0.02028 0.02024 0.39155 D20 2.86324 -0.00002 0.00000 -0.00620 -0.00617 2.85708 D21 -1.57692 0.00007 0.00000 0.00859 0.00858 -1.56834 D22 -3.10155 0.00003 0.00000 0.00243 0.00243 -3.09912 D23 1.16861 0.00009 0.00000 0.00495 0.00497 1.17359 D24 -0.94713 0.00012 0.00000 0.00358 0.00359 -0.94354 D25 1.02722 -0.00006 0.00000 0.00128 0.00126 1.02848 D26 -0.98580 0.00000 0.00000 0.00380 0.00381 -0.98199 D27 -3.10155 0.00003 0.00000 0.00242 0.00242 -3.09912 D28 -0.98580 0.00000 0.00000 0.00379 0.00380 -0.98199 D29 -2.99881 0.00005 0.00000 0.00632 0.00634 -2.99247 D30 1.16862 0.00009 0.00000 0.00494 0.00496 1.17359 D31 1.15547 -0.00019 0.00000 -0.01525 -0.01524 1.14023 D32 -1.57691 0.00007 0.00000 0.00858 0.00858 -1.56833 D33 3.10371 -0.00001 0.00000 -0.00358 -0.00360 3.10011 D34 0.37133 0.00025 0.00000 0.02025 0.02021 0.39155 D35 -0.68757 -0.00027 0.00000 -0.03002 -0.02997 -0.71754 D36 2.86324 -0.00002 0.00000 -0.00619 -0.00616 2.85708 D37 -1.15531 0.00019 0.00000 0.01513 0.01511 -1.14020 D38 -3.10360 0.00001 0.00000 0.00350 0.00352 -3.10008 D39 0.68774 0.00027 0.00000 0.02989 0.02985 0.71758 D40 1.57707 -0.00007 0.00000 -0.00871 -0.00870 1.56837 D41 -0.37122 -0.00025 0.00000 -0.02033 -0.02029 -0.39152 D42 -2.86307 0.00002 0.00000 0.00606 0.00603 -2.85704 Item Value Threshold Converged? Maximum Force 0.000859 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.022282 0.001800 NO RMS Displacement 0.005755 0.001200 NO Predicted change in Energy=-6.760591D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955200 1.218061 -0.247308 2 1 0 -1.312145 2.144921 0.201347 3 1 0 -0.825533 1.298535 -1.325089 4 6 0 -1.429830 -0.000490 0.271688 5 6 0 -0.954366 -1.218683 -0.247381 6 1 0 -1.814418 -0.000652 1.292224 7 1 0 -1.310695 -2.145818 0.201194 8 1 0 -0.824611 -1.298988 -1.325164 9 6 0 0.955207 -1.218044 0.247364 10 1 0 1.312164 -2.144921 -0.201244 11 1 0 0.825506 -1.298474 1.325144 12 6 0 1.429846 0.000490 -0.271662 13 6 0 0.954392 1.218702 0.247375 14 1 0 1.814432 0.000622 -1.292199 15 1 0 1.310710 2.145818 -0.201249 16 1 0 0.824672 1.299053 1.325159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089848 0.000000 3 H 1.088532 1.811951 0.000000 4 C 1.406946 2.149787 2.145306 0.000000 5 C 2.436744 3.412212 2.741247 1.406945 0.000000 6 H 2.143286 2.458815 3.084819 1.090596 2.143285 7 H 3.412215 4.290739 3.798485 2.149789 1.089848 8 H 2.741233 3.798477 2.597523 2.145302 1.088532 9 C 3.135117 4.056172 3.460753 2.677953 1.972623 10 H 4.056194 5.044980 4.205968 3.512945 2.448919 11 H 3.460703 4.205882 4.061295 2.807325 2.376372 12 C 2.677969 3.512952 2.807376 2.910838 2.677954 13 C 1.972626 2.448916 2.376372 2.677972 3.135121 14 H 3.200752 4.074822 2.941950 3.601525 3.200717 15 H 2.448919 2.653574 2.558210 3.512958 4.056176 16 H 2.376374 2.558209 3.122016 2.807382 3.460758 6 7 8 9 10 6 H 0.000000 7 H 2.458825 0.000000 8 H 3.084819 1.811951 0.000000 9 C 3.200718 2.448920 2.376373 0.000000 10 H 4.074782 2.653553 2.558243 1.089849 0.000000 11 H 2.941874 2.558243 3.122022 1.088532 1.811952 12 C 3.601526 3.512946 2.807327 1.406945 2.149790 13 C 3.200756 4.056198 3.460707 2.436746 3.412217 14 H 4.455086 4.074782 2.941874 2.143285 2.458824 15 H 4.074828 5.044984 4.205885 3.412214 4.290740 16 H 2.941957 4.205975 4.061300 2.741251 3.798488 11 12 13 14 15 11 H 0.000000 12 C 2.145303 0.000000 13 C 2.741236 1.406946 0.000000 14 H 3.084820 1.090597 2.143286 0.000000 15 H 3.798480 2.149787 1.089849 2.458815 0.000000 16 H 2.597527 2.145306 1.088532 3.084819 1.811951 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952908 1.218410 -0.254340 2 1 0 -1.312786 2.145412 0.191669 3 1 0 -0.815306 1.298816 -1.331142 4 6 0 -1.431793 0.000047 0.261177 5 6 0 -0.952992 -1.218334 -0.254371 6 1 0 -1.823859 0.000048 1.278863 7 1 0 -1.312953 -2.145327 0.191591 8 1 0 -0.815364 -1.298707 -1.331172 9 6 0 0.952899 -1.218406 0.254372 10 1 0 1.312788 -2.145426 -0.191591 11 1 0 0.815263 -1.298769 1.331172 12 6 0 1.431793 -0.000061 -0.261176 13 6 0 0.953002 1.218340 0.254340 14 1 0 1.823857 -0.000091 -1.278863 15 1 0 1.312953 2.145314 -0.191671 16 1 0 0.815408 1.298758 1.331142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155721 4.0607648 2.4562857 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5405795458 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "E:\Physical\Part 1 - Cope Rearrangement\CHAIRTSGUESSV1reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001257 0.000034 Ang= 0.14 deg. 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 canonical form, NReq=19626819. 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) = -234.556981063 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195117 0.000158388 0.000019384 2 1 0.000004042 -0.000019868 -0.000028663 3 1 -0.000031115 0.000028761 0.000019021 4 6 -0.000191970 0.000000897 0.000055746 5 6 0.000195350 -0.000158404 0.000019362 6 1 0.000060348 -0.000000098 -0.000033391 7 1 0.000004490 0.000019940 -0.000028187 8 1 -0.000031536 -0.000029307 0.000018741 9 6 -0.000195083 -0.000158167 -0.000019282 10 1 -0.000004468 0.000020105 0.000028287 11 1 0.000031679 -0.000029262 -0.000018920 12 6 0.000192137 0.000000711 -0.000055815 13 6 -0.000195348 0.000157553 -0.000019470 14 1 -0.000060387 -0.000000079 0.000033611 15 1 -0.000004282 -0.000019972 0.000028692 16 1 0.000031023 0.000028802 -0.000019114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195350 RMS 0.000086258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171159 RMS 0.000043401 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. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03854 0.00490 0.00777 0.01001 0.01195 Eigenvalues --- 0.01537 0.02508 0.02617 0.03852 0.03973 Eigenvalues --- 0.04154 0.04304 0.05331 0.05405 0.05425 Eigenvalues --- 0.05600 0.05679 0.05843 0.06160 0.06819 Eigenvalues --- 0.06977 0.07271 0.08309 0.10875 0.11894 Eigenvalues --- 0.13747 0.14633 0.15255 0.37521 0.37939 Eigenvalues --- 0.37980 0.38171 0.38197 0.38301 0.38316 Eigenvalues --- 0.38526 0.38603 0.38675 0.38942 0.45589 Eigenvalues --- 0.49279 0.51434 Eigenvectors required to have negative eigenvalues: R9 R4 D16 D33 D38 1 0.56668 -0.56664 -0.11053 -0.11047 -0.11045 D1 D19 D34 D2 D41 1 -0.11044 -0.10716 -0.10714 -0.10714 -0.10709 RFO step: Lambda0=5.218152299D-13 Lambda=-4.02902339D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133666 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R2 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R3 2.65874 0.00017 0.00000 0.00104 0.00104 2.65978 R4 3.72772 -0.00010 0.00000 -0.00960 -0.00960 3.71812 R5 2.65874 0.00017 0.00000 0.00104 0.00104 2.65978 R6 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R7 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R8 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R9 3.72772 -0.00010 0.00000 -0.00960 -0.00960 3.71812 R10 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R11 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R12 2.65874 0.00017 0.00000 0.00104 0.00104 2.65978 R13 2.65874 0.00017 0.00000 0.00104 0.00104 2.65978 R14 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R15 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R16 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 A1 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A2 2.06488 0.00002 0.00000 -0.00096 -0.00096 2.06392 A3 1.78599 0.00000 0.00000 0.00103 0.00103 1.78703 A4 2.05947 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A5 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A6 1.80734 -0.00001 0.00000 0.00142 0.00142 1.80876 A7 2.09417 0.00003 0.00000 -0.00060 -0.00061 2.09356 A8 2.05361 -0.00002 0.00000 -0.00048 -0.00049 2.05313 A9 2.05361 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A10 2.06489 0.00002 0.00000 -0.00097 -0.00097 2.06392 A11 2.05946 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A12 1.80732 -0.00001 0.00000 0.00143 0.00143 1.80876 A13 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A14 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A15 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A16 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A17 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A18 1.80732 -0.00001 0.00000 0.00143 0.00143 1.80876 A19 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A20 2.06489 0.00002 0.00000 -0.00097 -0.00097 2.06392 A21 2.05946 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A22 2.09417 0.00003 0.00000 -0.00061 -0.00061 2.09356 A23 2.05361 -0.00002 0.00000 -0.00048 -0.00049 2.05313 A24 2.05361 -0.00002 0.00000 -0.00048 -0.00049 2.05313 A25 1.80734 0.00000 0.00000 0.00142 0.00142 1.80876 A26 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A27 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A28 2.06488 0.00002 0.00000 -0.00096 -0.00096 2.06392 A29 2.05947 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A30 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 D1 -3.10008 0.00000 0.00000 0.00076 0.00076 -3.09932 D2 -0.39151 -0.00002 0.00000 -0.00330 -0.00330 -0.39481 D3 0.71758 0.00002 0.00000 0.00548 0.00548 0.72306 D4 -2.85704 0.00000 0.00000 0.00142 0.00142 -2.85562 D5 -1.14020 0.00000 0.00000 0.00254 0.00254 -1.13766 D6 1.56837 -0.00002 0.00000 -0.00152 -0.00152 1.56684 D7 3.09905 -0.00001 0.00000 -0.00065 -0.00065 3.09840 D8 -1.02855 0.00001 0.00000 -0.00067 -0.00067 -1.02923 D9 0.98192 -0.00001 0.00000 -0.00114 -0.00114 0.98078 D10 -1.17366 -0.00002 0.00000 -0.00112 -0.00112 -1.17478 D11 0.98191 -0.00001 0.00000 -0.00114 -0.00114 0.98078 D12 2.99239 -0.00002 0.00000 -0.00160 -0.00160 2.99078 D13 0.94347 -0.00003 0.00000 -0.00063 -0.00063 0.94285 D14 3.09905 -0.00001 0.00000 -0.00065 -0.00065 3.09840 D15 -1.17366 -0.00002 0.00000 -0.00112 -0.00112 -1.17478 D16 3.10011 0.00000 0.00000 -0.00079 -0.00079 3.09932 D17 -0.71754 -0.00002 0.00000 -0.00552 -0.00552 -0.72306 D18 1.14023 0.00000 0.00000 -0.00257 -0.00257 1.13766 D19 0.39155 0.00002 0.00000 0.00327 0.00327 0.39481 D20 2.85708 0.00000 0.00000 -0.00146 -0.00146 2.85562 D21 -1.56834 0.00002 0.00000 0.00149 0.00149 -1.56684 D22 -3.09912 0.00001 0.00000 0.00072 0.00072 -3.09840 D23 1.17359 0.00002 0.00000 0.00119 0.00119 1.17478 D24 -0.94354 0.00003 0.00000 0.00070 0.00070 -0.94285 D25 1.02848 -0.00001 0.00000 0.00075 0.00075 1.02923 D26 -0.98199 0.00001 0.00000 0.00122 0.00122 -0.98078 D27 -3.09912 0.00001 0.00000 0.00072 0.00072 -3.09840 D28 -0.98199 0.00001 0.00000 0.00122 0.00122 -0.98078 D29 -2.99247 0.00002 0.00000 0.00169 0.00169 -2.99078 D30 1.17359 0.00002 0.00000 0.00119 0.00119 1.17478 D31 1.14023 0.00000 0.00000 -0.00257 -0.00257 1.13766 D32 -1.56833 0.00002 0.00000 0.00149 0.00149 -1.56684 D33 3.10011 0.00000 0.00000 -0.00079 -0.00079 3.09932 D34 0.39155 0.00002 0.00000 0.00327 0.00327 0.39481 D35 -0.71754 -0.00002 0.00000 -0.00552 -0.00552 -0.72306 D36 2.85708 0.00000 0.00000 -0.00146 -0.00146 2.85562 D37 -1.14020 0.00000 0.00000 0.00254 0.00253 -1.13766 D38 -3.10008 0.00000 0.00000 0.00076 0.00076 -3.09932 D39 0.71758 0.00002 0.00000 0.00548 0.00548 0.72306 D40 1.56837 -0.00002 0.00000 -0.00152 -0.00152 1.56684 D41 -0.39152 -0.00002 0.00000 -0.00330 -0.00330 -0.39481 D42 -2.85704 0.00000 0.00000 0.00142 0.00142 -2.85562 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004743 0.001800 NO RMS Displacement 0.001336 0.001200 NO Predicted change in Energy=-2.014480D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952692 1.218324 -0.246862 2 1 0 -1.310852 2.144826 0.201648 3 1 0 -0.824885 1.299645 -1.324862 4 6 0 -1.429339 -0.000481 0.271179 5 6 0 -0.951866 -1.218945 -0.246903 6 1 0 -1.813318 -0.000628 1.291882 7 1 0 -1.309399 -2.145704 0.201574 8 1 0 -0.824005 -1.300142 -1.324907 9 6 0 0.952708 -1.218308 0.246887 10 1 0 1.310869 -2.144810 -0.201623 11 1 0 0.824902 -1.299629 1.324887 12 6 0 1.429356 0.000497 -0.271154 13 6 0 0.951882 1.218961 0.246928 14 1 0 1.813334 0.000645 -1.291857 15 1 0 1.309415 2.145721 -0.201549 16 1 0 0.824021 1.300159 1.324932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088592 1.811278 0.000000 4 C 1.407496 2.149701 2.145470 0.000000 5 C 2.437269 3.412481 2.742520 1.407496 0.000000 6 H 2.143421 2.458466 3.084649 1.090539 2.143421 7 H 3.412480 4.290531 3.799368 2.149701 1.089883 8 H 2.742520 3.799368 2.599788 2.145469 1.088592 9 C 3.132334 4.054186 3.459815 2.675415 1.967544 10 H 4.054186 5.043513 4.205637 3.511471 2.445249 11 H 3.459815 4.205637 4.061920 2.807079 2.373591 12 C 2.675415 3.511471 2.807079 2.909684 2.675414 13 C 1.967545 2.445249 2.373592 2.675414 3.132333 14 H 3.197759 4.072912 2.940866 3.599724 3.197758 15 H 2.445250 2.651107 2.555956 3.511471 4.054186 16 H 2.373593 2.555957 3.120946 2.807079 3.459815 6 7 8 9 10 6 H 0.000000 7 H 2.458467 0.000000 8 H 3.084649 1.811278 0.000000 9 C 3.197758 2.445250 2.373592 0.000000 10 H 4.072912 2.651107 2.555956 1.089883 0.000000 11 H 2.940866 2.555956 3.120945 1.088592 1.811278 12 C 3.599724 3.511471 2.807079 1.407496 2.149701 13 C 3.197758 4.054186 3.459815 2.437269 3.412481 14 H 4.452899 4.072912 2.940866 2.143421 2.458466 15 H 4.072912 5.043513 4.205637 3.412480 4.290531 16 H 2.940866 4.205637 4.061920 2.742520 3.799368 11 12 13 14 15 11 H 0.000000 12 C 2.145470 0.000000 13 C 2.742520 1.407496 0.000000 14 H 3.084649 1.090539 2.143421 0.000000 15 H 3.799368 2.149701 1.089883 2.458467 0.000000 16 H 2.599788 2.145469 1.088592 3.084649 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950369 1.218630 -0.254200 2 1 0 -1.311654 2.145259 0.191532 3 1 0 -0.814261 1.299890 -1.331189 4 6 0 -1.431388 -0.000007 0.260182 5 6 0 -0.950357 -1.218639 -0.254200 6 1 0 -1.823193 -0.000009 1.277907 7 1 0 -1.311633 -2.145272 0.191532 8 1 0 -0.814249 -1.299898 -1.331189 9 6 0 0.950369 -1.218630 0.254200 10 1 0 1.311654 -2.145259 -0.191532 11 1 0 0.814261 -1.299890 1.331189 12 6 0 1.431388 0.000007 -0.260182 13 6 0 0.950357 1.218639 0.254200 14 1 0 1.823193 0.000009 -1.277907 15 1 0 1.311633 2.145272 -0.191532 16 1 0 0.814249 1.299897 1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147772 4.0709107 2.4592554 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6277067203 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "E:\Physical\Part 1 - Cope Rearrangement\CHAIRTSGUESSV1reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000234 -0.000021 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.556983030 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001756 0.000025279 -0.000014210 2 1 0.000002261 -0.000006041 0.000001007 3 1 -0.000004285 -0.000000366 0.000007489 4 6 -0.000016437 -0.000000046 0.000034781 5 6 0.000001528 -0.000025134 -0.000014285 6 1 0.000005171 -0.000000036 -0.000007507 7 1 0.000002333 0.000006035 0.000001032 8 1 -0.000004217 0.000000326 0.000007526 9 6 -0.000001721 -0.000025289 0.000014200 10 1 -0.000002278 0.000006066 -0.000000981 11 1 0.000004287 0.000000352 -0.000007492 12 6 0.000016349 0.000000124 -0.000034782 13 6 -0.000001420 0.000025050 0.000014258 14 1 -0.000005176 0.000000016 0.000007528 15 1 -0.000002332 -0.000006028 -0.000001015 16 1 0.000004183 -0.000000310 -0.000007550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034782 RMS 0.000012035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022561 RMS 0.000005504 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. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03854 0.00490 0.00787 0.01006 0.01195 Eigenvalues --- 0.01537 0.02508 0.02617 0.03852 0.03973 Eigenvalues --- 0.04154 0.04304 0.05330 0.05405 0.05423 Eigenvalues --- 0.05599 0.05679 0.05843 0.06156 0.06818 Eigenvalues --- 0.06977 0.07271 0.08301 0.10873 0.11890 Eigenvalues --- 0.13744 0.14631 0.15252 0.37521 0.37939 Eigenvalues --- 0.37965 0.38171 0.38197 0.38300 0.38316 Eigenvalues --- 0.38517 0.38603 0.38675 0.38942 0.45588 Eigenvalues --- 0.49279 0.51447 Eigenvectors required to have negative eigenvalues: R9 R4 D16 D33 D38 1 0.56675 -0.56669 -0.11040 -0.11034 -0.11032 D1 D19 D34 D2 D41 1 -0.11032 -0.10701 -0.10699 -0.10698 -0.10694 RFO step: Lambda0=1.365574320D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002523 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R2 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R4 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R5 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R6 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R7 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R8 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R9 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R10 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R11 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R13 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R14 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R15 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A3 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A4 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A5 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A8 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A9 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A10 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A11 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A15 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A16 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A17 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A18 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A19 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A20 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A21 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A22 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A23 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A24 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A27 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A28 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A29 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D2 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D3 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D4 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D5 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D6 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D7 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D8 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02926 D9 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D10 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D11 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D12 2.99078 0.00000 0.00000 0.00001 0.00001 2.99079 D13 0.94285 0.00000 0.00000 0.00002 0.00002 0.94286 D14 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D15 -1.17478 0.00000 0.00000 0.00001 0.00001 -1.17476 D16 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D17 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D18 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D19 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39476 D20 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D21 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D22 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D23 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D24 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94286 D25 1.02923 0.00000 0.00000 0.00003 0.00003 1.02926 D26 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D27 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D28 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D29 -2.99078 0.00000 0.00000 -0.00001 -0.00001 -2.99079 D30 1.17478 0.00000 0.00000 -0.00001 -0.00001 1.17476 D31 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D32 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D33 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D34 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D35 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D36 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D37 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D38 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D39 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D40 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D41 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39476 D42 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000076 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.465144D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,13) 1.9675 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4075 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(5,9) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R13 R(12,13) 1.4075 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4945 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2537 -DE/DX = 0.0 ! ! A3 A(2,1,13) 102.3892 -DE/DX = 0.0 ! ! A4 A(3,1,4) 117.9645 -DE/DX = 0.0 ! ! A5 A(3,1,13) 97.7501 -DE/DX = 0.0 ! ! A6 A(4,1,13) 103.6341 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9524 -DE/DX = 0.0 ! ! A8 A(1,4,6) 117.6354 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6355 -DE/DX = 0.0 ! ! A10 A(4,5,7) 118.2537 -DE/DX = 0.0 ! ! A11 A(4,5,8) 117.9645 -DE/DX = 0.0 ! ! A12 A(4,5,9) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,5,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,5,9) 102.3893 -DE/DX = 0.0 ! ! A15 A(8,5,9) 97.7502 -DE/DX = 0.0 ! ! A16 A(5,9,10) 102.3892 -DE/DX = 0.0 ! ! A17 A(5,9,11) 97.7501 -DE/DX = 0.0 ! ! A18 A(5,9,12) 103.6341 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4945 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2537 -DE/DX = 0.0 ! ! A21 A(11,9,12) 117.9645 -DE/DX = 0.0 ! ! A22 A(9,12,13) 119.9524 -DE/DX = 0.0 ! ! A23 A(9,12,14) 117.6354 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6355 -DE/DX = 0.0 ! ! A25 A(1,13,12) 103.6341 -DE/DX = 0.0 ! ! A26 A(1,13,15) 102.3893 -DE/DX = 0.0 ! ! A27 A(1,13,16) 97.7502 -DE/DX = 0.0 ! ! A28 A(12,13,15) 118.2537 -DE/DX = 0.0 ! ! A29 A(12,13,16) 117.9645 -DE/DX = 0.0 ! ! A30 A(15,13,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.5779 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -22.6211 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 41.4284 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -163.6147 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -65.1833 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 89.7735 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) 177.5253 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -58.9705 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 56.1943 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -67.3099 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 56.1943 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 171.3591 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 54.0211 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) 177.5253 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -67.3099 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 177.578 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -41.4284 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) 65.1834 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) 22.6212 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) 163.6147 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) -89.7735 -DE/DX = 0.0 ! ! D22 D(4,5,9,10) -177.5253 -DE/DX = 0.0 ! ! D23 D(4,5,9,11) 67.3099 -DE/DX = 0.0 ! ! D24 D(4,5,9,12) -54.0211 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) 58.9705 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) -56.1943 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) -177.5253 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) -56.1943 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) -171.3591 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) 67.3099 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) 65.1833 -DE/DX = 0.0 ! ! D32 D(5,9,12,14) -89.7735 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 177.5779 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 22.6211 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -41.4284 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 163.6147 -DE/DX = 0.0 ! ! D37 D(9,12,13,1) -65.1833 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) -177.578 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) 41.4284 -DE/DX = 0.0 ! ! D40 D(14,12,13,1) 89.7735 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -22.6212 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) -163.6147 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952692 1.218324 -0.246862 2 1 0 -1.310852 2.144826 0.201648 3 1 0 -0.824885 1.299645 -1.324862 4 6 0 -1.429339 -0.000481 0.271179 5 6 0 -0.951866 -1.218945 -0.246903 6 1 0 -1.813318 -0.000628 1.291882 7 1 0 -1.309399 -2.145704 0.201574 8 1 0 -0.824005 -1.300142 -1.324907 9 6 0 0.952708 -1.218308 0.246887 10 1 0 1.310869 -2.144810 -0.201623 11 1 0 0.824902 -1.299629 1.324887 12 6 0 1.429356 0.000497 -0.271154 13 6 0 0.951882 1.218961 0.246928 14 1 0 1.813334 0.000645 -1.291857 15 1 0 1.309415 2.145721 -0.201549 16 1 0 0.824021 1.300159 1.324932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088592 1.811278 0.000000 4 C 1.407496 2.149701 2.145470 0.000000 5 C 2.437269 3.412481 2.742520 1.407496 0.000000 6 H 2.143421 2.458466 3.084649 1.090539 2.143421 7 H 3.412480 4.290531 3.799368 2.149701 1.089883 8 H 2.742520 3.799368 2.599788 2.145469 1.088592 9 C 3.132334 4.054186 3.459815 2.675415 1.967544 10 H 4.054186 5.043513 4.205637 3.511471 2.445249 11 H 3.459815 4.205637 4.061920 2.807079 2.373591 12 C 2.675415 3.511471 2.807079 2.909684 2.675414 13 C 1.967545 2.445249 2.373592 2.675414 3.132333 14 H 3.197759 4.072912 2.940866 3.599724 3.197758 15 H 2.445250 2.651107 2.555956 3.511471 4.054186 16 H 2.373593 2.555957 3.120946 2.807079 3.459815 6 7 8 9 10 6 H 0.000000 7 H 2.458467 0.000000 8 H 3.084649 1.811278 0.000000 9 C 3.197758 2.445250 2.373592 0.000000 10 H 4.072912 2.651107 2.555956 1.089883 0.000000 11 H 2.940866 2.555956 3.120945 1.088592 1.811278 12 C 3.599724 3.511471 2.807079 1.407496 2.149701 13 C 3.197758 4.054186 3.459815 2.437269 3.412481 14 H 4.452899 4.072912 2.940866 2.143421 2.458466 15 H 4.072912 5.043513 4.205637 3.412480 4.290531 16 H 2.940866 4.205637 4.061920 2.742520 3.799368 11 12 13 14 15 11 H 0.000000 12 C 2.145470 0.000000 13 C 2.742520 1.407496 0.000000 14 H 3.084649 1.090539 2.143421 0.000000 15 H 3.799368 2.149701 1.089883 2.458467 0.000000 16 H 2.599788 2.145469 1.088592 3.084649 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950369 1.218630 -0.254200 2 1 0 -1.311654 2.145259 0.191532 3 1 0 -0.814261 1.299890 -1.331189 4 6 0 -1.431388 -0.000007 0.260182 5 6 0 -0.950357 -1.218639 -0.254200 6 1 0 -1.823193 -0.000009 1.277907 7 1 0 -1.311633 -2.145272 0.191532 8 1 0 -0.814249 -1.299898 -1.331189 9 6 0 0.950369 -1.218630 0.254200 10 1 0 1.311654 -2.145259 -0.191532 11 1 0 0.814261 -1.299890 1.331189 12 6 0 1.431388 0.000007 -0.260182 13 6 0 0.950357 1.218639 0.254200 14 1 0 1.823193 0.000009 -1.277907 15 1 0 1.311633 2.145272 -0.191532 16 1 0 0.814249 1.299897 1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147772 4.0709107 2.4592554 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04006 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092113 0.359563 0.375396 0.552866 -0.047609 -0.053272 2 H 0.359563 0.577363 -0.041723 -0.028095 0.005478 -0.007270 3 H 0.375396 -0.041723 0.575624 -0.033089 -0.008052 0.005619 4 C 0.552866 -0.028095 -0.033089 4.831592 0.552866 0.377856 5 C -0.047609 0.005478 -0.008052 0.552866 5.092114 -0.053272 6 H -0.053272 -0.007270 0.005619 0.377856 -0.053272 0.616932 7 H 0.005478 -0.000204 -0.000122 -0.028095 0.359563 -0.007270 8 H -0.008052 -0.000122 0.004809 -0.033089 0.375396 0.005619 9 C -0.021657 0.000565 -0.000150 -0.040063 0.148781 -0.001121 10 H 0.000565 -0.000002 -0.000044 0.002173 -0.009392 -0.000048 11 H -0.000150 -0.000044 0.000066 -0.007663 -0.023416 0.001524 12 C -0.040063 0.002173 -0.007663 -0.055274 -0.040063 -0.000547 13 C 0.148781 -0.009392 -0.023416 -0.040063 -0.021657 -0.001121 14 H -0.001121 -0.000048 0.001524 -0.000547 -0.001121 0.000027 15 H -0.009392 -0.000788 -0.002091 0.002173 0.000565 -0.000048 16 H -0.023416 -0.002091 0.002412 -0.007663 -0.000150 0.001524 7 8 9 10 11 12 1 C 0.005478 -0.008052 -0.021657 0.000565 -0.000150 -0.040063 2 H -0.000204 -0.000122 0.000565 -0.000002 -0.000044 0.002173 3 H -0.000122 0.004809 -0.000150 -0.000044 0.000066 -0.007663 4 C -0.028095 -0.033089 -0.040063 0.002173 -0.007663 -0.055274 5 C 0.359563 0.375396 0.148781 -0.009392 -0.023416 -0.040063 6 H -0.007270 0.005619 -0.001121 -0.000048 0.001524 -0.000547 7 H 0.577363 -0.041723 -0.009392 -0.000788 -0.002091 0.002173 8 H -0.041723 0.575624 -0.023416 -0.002091 0.002412 -0.007663 9 C -0.009392 -0.023416 5.092113 0.359563 0.375396 0.552866 10 H -0.000788 -0.002091 0.359563 0.577363 -0.041723 -0.028095 11 H -0.002091 0.002412 0.375396 -0.041723 0.575624 -0.033089 12 C 0.002173 -0.007663 0.552866 -0.028095 -0.033089 4.831592 13 C 0.000565 -0.000150 -0.047609 0.005478 -0.008052 0.552866 14 H -0.000048 0.001524 -0.053272 -0.007270 0.005619 0.377856 15 H -0.000002 -0.000044 0.005478 -0.000204 -0.000122 -0.028095 16 H -0.000044 0.000066 -0.008052 -0.000122 0.004809 -0.033089 13 14 15 16 1 C 0.148781 -0.001121 -0.009392 -0.023416 2 H -0.009392 -0.000048 -0.000788 -0.002091 3 H -0.023416 0.001524 -0.002091 0.002412 4 C -0.040063 -0.000547 0.002173 -0.007663 5 C -0.021657 -0.001121 0.000565 -0.000150 6 H -0.001121 0.000027 -0.000048 0.001524 7 H 0.000565 -0.000048 -0.000002 -0.000044 8 H -0.000150 0.001524 -0.000044 0.000066 9 C -0.047609 -0.053272 0.005478 -0.008052 10 H 0.005478 -0.007270 -0.000204 -0.000122 11 H -0.008052 0.005619 -0.000122 0.004809 12 C 0.552866 0.377856 -0.028095 -0.033089 13 C 5.092114 -0.053272 0.359563 0.375396 14 H -0.053272 0.616932 -0.007270 0.005619 15 H 0.359563 -0.007270 0.577363 -0.041723 16 H 0.375396 0.005619 -0.041723 0.575624 Mulliken charges: 1 1 C -0.330029 2 H 0.144637 3 H 0.150901 4 C -0.045884 5 C -0.330029 6 H 0.114868 7 H 0.144637 8 H 0.150900 9 C -0.330029 10 H 0.144637 11 H 0.150901 12 C -0.045884 13 C -0.330029 14 H 0.114868 15 H 0.144637 16 H 0.150900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034492 4 C 0.068984 5 C -0.034492 9 C -0.034492 12 C 0.068984 13 C -0.034492 Electronic spatial extent (au): = 571.0625 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= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= 0.0000 XZ= -1.6705 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= -386.0144 YYYY= -319.8183 ZZZZ= -91.2957 XXXY= -0.0002 XXXZ= -10.2054 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= -1.4145 ZZZY= 0.0000 XXYY= -111.4068 XXZZ= -73.1124 YYZZ= -70.6283 XXYZ= 0.0000 YYXZ= -3.3160 ZZXY= 0.0000 N-N= 2.306277067203D+02 E-N=-1.003390562248D+03 KE= 2.321956848355D+02 1|1| IMPERIAL COLLEGE-CHWS-122|FTS|RB3LYP|6-31G(d)|C6H10|DA1111|20-Mar -2014|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity||Titl e Card Required||0,1|C,-0.9526923056,1.218324185,-0.2468617243|H,-1.31 08524853,2.1448260769,0.2016477122|H,-0.824885313,1.2996454888,-1.3248 623549|C,-1.4293393154,-0.0004807576,0.271178833|C,-0.951865573,-1.218 9447723,-0.2469029471|H,-1.8133175523,-0.0006278516,1.2918822371|H,-1. 3093986817,-2.1457043635,0.2015744416|H,-0.8240046526,-1.3001421765,-1 .3249065795|C,0.952708292,-1.2183077147,0.2468866077|H,1.3108685567,-2 .1448095953,-0.2016229259|H,0.8249015979,-1.2996289957,1.3248872842|C, 1.429355676,0.0004972506,-0.2711537936|C,0.9518818991,1.2189612641,0.2 469281042|H,1.8133337666,0.0006446018,-1.2918572829|H,1.309414898,2.14 57208373,-0.2015494106|H,0.8240211927,1.3001585226,1.3249317988||Versi on=EM64W-G09RevD.01|State=1-A|HF=-234.556983|RMSD=5.781e-009|RMSF=1.20 3e-005|Dipole=0.,0.,0.|Quadrupole=-3.2150511,1.9222825,1.2927686,-0.00 17204,-1.2075156,-0.0003987|PG=C01 [X(C6H10)]||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 3 minutes 26.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 14:24:59 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "E:\Physical\Part 1 - Cope Rearrangement\CHAIRTSGUESSV1reopt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9526923056,1.218324185,-0.2468617243 H,0,-1.3108524853,2.1448260769,0.2016477122 H,0,-0.824885313,1.2996454888,-1.3248623549 C,0,-1.4293393154,-0.0004807576,0.271178833 C,0,-0.951865573,-1.2189447723,-0.2469029471 H,0,-1.8133175523,-0.0006278516,1.2918822371 H,0,-1.3093986817,-2.1457043635,0.2015744416 H,0,-0.8240046526,-1.3001421765,-1.3249065795 C,0,0.952708292,-1.2183077147,0.2468866077 H,0,1.3108685567,-2.1448095953,-0.2016229259 H,0,0.8249015979,-1.2996289957,1.3248872842 C,0,1.429355676,0.0004972506,-0.2711537936 C,0,0.9518818991,1.2189612641,0.2469281042 H,0,1.8133337666,0.0006446018,-1.2918572829 H,0,1.309414898,2.1457208373,-0.2015494106 H,0,0.8240211927,1.3001585226,1.3249317988 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.9675 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4075 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(5,9) 1.9675 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4075 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.4075 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0905 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4945 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.2537 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 102.3892 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 117.9645 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 97.7501 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 103.6341 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.9524 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 117.6354 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.6355 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 118.2537 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 117.9645 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 103.6341 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 112.4945 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 102.3893 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 97.7502 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 102.3892 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 97.7501 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 103.6341 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 112.4945 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.2537 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 117.9645 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 119.9524 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 117.6354 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.6355 calculate D2E/DX2 analytically ! ! A25 A(1,13,12) 103.6341 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 102.3893 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 97.7502 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 118.2537 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 117.9645 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 112.4945 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.5779 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -22.6211 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 41.4284 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -163.6147 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) -65.1833 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) 89.7735 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) 177.5253 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) -58.9705 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) 56.1943 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) -67.3099 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) 56.1943 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) 171.3591 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) 54.0211 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) 177.5253 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) -67.3099 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) 177.578 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) -41.4284 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) 65.1834 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) 22.6212 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) 163.6147 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,9) -89.7735 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,10) -177.5253 calculate D2E/DX2 analytically ! ! D23 D(4,5,9,11) 67.3099 calculate D2E/DX2 analytically ! ! D24 D(4,5,9,12) -54.0211 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,10) 58.9705 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) -56.1943 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) -177.5253 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,10) -56.1943 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,11) -171.3591 calculate D2E/DX2 analytically ! ! D30 D(8,5,9,12) 67.3099 calculate D2E/DX2 analytically ! ! D31 D(5,9,12,13) 65.1833 calculate D2E/DX2 analytically ! ! D32 D(5,9,12,14) -89.7735 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 177.5779 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 22.6211 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) -41.4284 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 163.6147 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,1) -65.1833 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,15) -177.578 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,16) 41.4284 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,1) 89.7735 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) -22.6212 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) -163.6147 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. 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 -0.952692 1.218324 -0.246862 2 1 0 -1.310852 2.144826 0.201648 3 1 0 -0.824885 1.299645 -1.324862 4 6 0 -1.429339 -0.000481 0.271179 5 6 0 -0.951866 -1.218945 -0.246903 6 1 0 -1.813318 -0.000628 1.291882 7 1 0 -1.309399 -2.145704 0.201574 8 1 0 -0.824005 -1.300142 -1.324907 9 6 0 0.952708 -1.218308 0.246887 10 1 0 1.310869 -2.144810 -0.201623 11 1 0 0.824902 -1.299629 1.324887 12 6 0 1.429356 0.000497 -0.271154 13 6 0 0.951882 1.218961 0.246928 14 1 0 1.813334 0.000645 -1.291857 15 1 0 1.309415 2.145721 -0.201549 16 1 0 0.824021 1.300159 1.324932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088592 1.811278 0.000000 4 C 1.407496 2.149701 2.145470 0.000000 5 C 2.437269 3.412481 2.742520 1.407496 0.000000 6 H 2.143421 2.458466 3.084649 1.090539 2.143421 7 H 3.412480 4.290531 3.799368 2.149701 1.089883 8 H 2.742520 3.799368 2.599788 2.145469 1.088592 9 C 3.132334 4.054186 3.459815 2.675415 1.967544 10 H 4.054186 5.043513 4.205637 3.511471 2.445249 11 H 3.459815 4.205637 4.061920 2.807079 2.373591 12 C 2.675415 3.511471 2.807079 2.909684 2.675414 13 C 1.967545 2.445249 2.373592 2.675414 3.132333 14 H 3.197759 4.072912 2.940866 3.599724 3.197758 15 H 2.445250 2.651107 2.555956 3.511471 4.054186 16 H 2.373593 2.555957 3.120946 2.807079 3.459815 6 7 8 9 10 6 H 0.000000 7 H 2.458467 0.000000 8 H 3.084649 1.811278 0.000000 9 C 3.197758 2.445250 2.373592 0.000000 10 H 4.072912 2.651107 2.555956 1.089883 0.000000 11 H 2.940866 2.555956 3.120945 1.088592 1.811278 12 C 3.599724 3.511471 2.807079 1.407496 2.149701 13 C 3.197758 4.054186 3.459815 2.437269 3.412481 14 H 4.452899 4.072912 2.940866 2.143421 2.458466 15 H 4.072912 5.043513 4.205637 3.412480 4.290531 16 H 2.940866 4.205637 4.061920 2.742520 3.799368 11 12 13 14 15 11 H 0.000000 12 C 2.145470 0.000000 13 C 2.742520 1.407496 0.000000 14 H 3.084649 1.090539 2.143421 0.000000 15 H 3.799368 2.149701 1.089883 2.458467 0.000000 16 H 2.599788 2.145469 1.088592 3.084649 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950369 1.218630 -0.254200 2 1 0 -1.311654 2.145259 0.191532 3 1 0 -0.814261 1.299890 -1.331189 4 6 0 -1.431388 -0.000007 0.260182 5 6 0 -0.950357 -1.218639 -0.254200 6 1 0 -1.823193 -0.000009 1.277907 7 1 0 -1.311633 -2.145272 0.191532 8 1 0 -0.814249 -1.299898 -1.331189 9 6 0 0.950369 -1.218630 0.254200 10 1 0 1.311654 -2.145259 -0.191532 11 1 0 0.814261 -1.299890 1.331189 12 6 0 1.431388 0.000007 -0.260182 13 6 0 0.950357 1.218639 0.254200 14 1 0 1.823193 0.000009 -1.277907 15 1 0 1.311633 2.145272 -0.191532 16 1 0 0.814249 1.299897 1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147772 4.0709107 2.4592554 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6277067203 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "E:\Physical\Part 1 - Cope Rearrangement\CHAIRTSGUESSV1reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.556983030 A.U. after 1 cycles NFock= 1 Conv=0.11D-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 canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 263 with 51 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04006 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092113 0.359563 0.375396 0.552866 -0.047609 -0.053272 2 H 0.359563 0.577363 -0.041723 -0.028095 0.005478 -0.007270 3 H 0.375396 -0.041723 0.575624 -0.033089 -0.008052 0.005619 4 C 0.552866 -0.028095 -0.033089 4.831592 0.552866 0.377856 5 C -0.047609 0.005478 -0.008052 0.552866 5.092114 -0.053272 6 H -0.053272 -0.007270 0.005619 0.377856 -0.053272 0.616932 7 H 0.005478 -0.000204 -0.000122 -0.028095 0.359563 -0.007270 8 H -0.008052 -0.000122 0.004809 -0.033089 0.375396 0.005619 9 C -0.021657 0.000565 -0.000150 -0.040063 0.148781 -0.001121 10 H 0.000565 -0.000002 -0.000044 0.002173 -0.009392 -0.000048 11 H -0.000150 -0.000044 0.000066 -0.007663 -0.023416 0.001524 12 C -0.040063 0.002173 -0.007663 -0.055274 -0.040063 -0.000547 13 C 0.148781 -0.009392 -0.023416 -0.040063 -0.021657 -0.001121 14 H -0.001121 -0.000048 0.001524 -0.000547 -0.001121 0.000027 15 H -0.009392 -0.000788 -0.002091 0.002173 0.000565 -0.000048 16 H -0.023416 -0.002091 0.002412 -0.007663 -0.000150 0.001524 7 8 9 10 11 12 1 C 0.005478 -0.008052 -0.021657 0.000565 -0.000150 -0.040063 2 H -0.000204 -0.000122 0.000565 -0.000002 -0.000044 0.002173 3 H -0.000122 0.004809 -0.000150 -0.000044 0.000066 -0.007663 4 C -0.028095 -0.033089 -0.040063 0.002173 -0.007663 -0.055274 5 C 0.359563 0.375396 0.148781 -0.009392 -0.023416 -0.040063 6 H -0.007270 0.005619 -0.001121 -0.000048 0.001524 -0.000547 7 H 0.577363 -0.041723 -0.009392 -0.000788 -0.002091 0.002173 8 H -0.041723 0.575624 -0.023416 -0.002091 0.002412 -0.007663 9 C -0.009392 -0.023416 5.092114 0.359563 0.375396 0.552866 10 H -0.000788 -0.002091 0.359563 0.577363 -0.041723 -0.028095 11 H -0.002091 0.002412 0.375396 -0.041723 0.575624 -0.033089 12 C 0.002173 -0.007663 0.552866 -0.028095 -0.033089 4.831592 13 C 0.000565 -0.000150 -0.047609 0.005478 -0.008052 0.552866 14 H -0.000048 0.001524 -0.053272 -0.007270 0.005619 0.377856 15 H -0.000002 -0.000044 0.005478 -0.000204 -0.000122 -0.028095 16 H -0.000044 0.000066 -0.008052 -0.000122 0.004809 -0.033089 13 14 15 16 1 C 0.148781 -0.001121 -0.009392 -0.023416 2 H -0.009392 -0.000048 -0.000788 -0.002091 3 H -0.023416 0.001524 -0.002091 0.002412 4 C -0.040063 -0.000547 0.002173 -0.007663 5 C -0.021657 -0.001121 0.000565 -0.000150 6 H -0.001121 0.000027 -0.000048 0.001524 7 H 0.000565 -0.000048 -0.000002 -0.000044 8 H -0.000150 0.001524 -0.000044 0.000066 9 C -0.047609 -0.053272 0.005478 -0.008052 10 H 0.005478 -0.007270 -0.000204 -0.000122 11 H -0.008052 0.005619 -0.000122 0.004809 12 C 0.552866 0.377856 -0.028095 -0.033089 13 C 5.092114 -0.053272 0.359563 0.375396 14 H -0.053272 0.616932 -0.007270 0.005619 15 H 0.359563 -0.007270 0.577363 -0.041723 16 H 0.375396 0.005619 -0.041723 0.575624 Mulliken charges: 1 1 C -0.330029 2 H 0.144637 3 H 0.150901 4 C -0.045884 5 C -0.330029 6 H 0.114868 7 H 0.144637 8 H 0.150900 9 C -0.330029 10 H 0.144637 11 H 0.150901 12 C -0.045884 13 C -0.330029 14 H 0.114868 15 H 0.144637 16 H 0.150900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034492 4 C 0.068984 5 C -0.034492 9 C -0.034492 12 C 0.068983 13 C -0.034492 APT charges: 1 1 C 0.126311 2 H -0.001757 3 H -0.029318 4 C -0.199719 5 C 0.126311 6 H 0.009248 7 H -0.001757 8 H -0.029318 9 C 0.126311 10 H -0.001757 11 H -0.029318 12 C -0.199719 13 C 0.126311 14 H 0.009248 15 H -0.001757 16 H -0.029318 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095235 4 C -0.190471 5 C 0.095235 9 C 0.095235 12 C -0.190471 13 C 0.095235 Electronic spatial extent (au): = 571.0625 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= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= 0.0000 XZ= -1.6705 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= -386.0144 YYYY= -319.8183 ZZZZ= -91.2957 XXXY= -0.0002 XXXZ= -10.2054 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= -1.4145 ZZZY= 0.0000 XXYY= -111.4068 XXZZ= -73.1124 YYZZ= -70.6283 XXYZ= 0.0000 YYXZ= -3.3160 ZZXY= 0.0000 N-N= 2.306277067203D+02 E-N=-1.003390562315D+03 KE= 2.321956848395D+02 Exact polarizability: 72.863 0.000 75.899 -6.017 0.000 53.232 Approx polarizability: 136.609 0.000 119.567 -14.514 0.000 78.978 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.5414 -0.0007 -0.0003 -0.0003 21.9465 27.2860 Low frequencies --- 39.7409 194.5204 267.9561 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5404123 1.9449276 0.4004791 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 -- -565.5414 194.5204 267.9231 Red. masses -- 10.4777 2.1448 7.9637 Frc consts -- 1.9745 0.0478 0.3368 IR Inten -- 0.0826 0.8670 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.04 0.08 -0.04 0.03 0.15 0.38 0.00 0.08 2 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 0.24 -0.02 0.03 3 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 0.14 0.04 0.04 4 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 5 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 0.38 0.00 0.08 6 1 0.00 -0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 7 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 0.24 0.02 0.03 8 1 0.11 0.03 0.01 0.17 0.20 -0.15 0.14 -0.04 0.04 9 6 0.45 0.04 0.08 -0.04 0.03 0.15 -0.38 0.00 -0.08 10 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 -0.24 0.02 -0.03 11 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 -0.14 -0.04 -0.04 12 6 0.00 -0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 13 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 -0.38 0.00 -0.08 14 1 0.00 -0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 15 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 -0.24 -0.02 -0.03 16 1 0.11 0.03 0.01 0.17 0.20 -0.15 -0.14 0.04 -0.04 4 5 6 A A A Frequencies -- 375.6195 387.7269 439.3761 Red. masses -- 1.9548 4.2986 1.7817 Frc consts -- 0.1625 0.3807 0.2027 IR Inten -- 3.3004 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 2 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.03 -0.27 3 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 4 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 5 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 6 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 7 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.03 -0.27 8 1 -0.16 0.26 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 9 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 10 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.03 0.27 11 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 12 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 13 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 14 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 15 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.03 0.27 16 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 486.9953 518.3576 780.3134 Red. masses -- 1.5360 2.7519 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2470 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 0.03 0.02 2 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 -0.27 0.01 -0.16 3 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 0.12 -0.08 0.03 4 6 0.10 0.00 -0.03 0.24 0.00 -0.02 0.11 0.00 0.05 5 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 -0.03 0.02 6 1 0.39 0.00 0.08 0.58 0.00 0.12 -0.46 0.00 -0.17 7 1 0.00 0.03 0.23 -0.05 0.01 0.04 -0.27 -0.01 -0.16 8 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 0.12 0.08 0.03 9 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 -0.03 -0.02 10 1 0.00 -0.03 0.23 0.05 0.01 -0.04 0.27 -0.01 0.16 11 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 -0.12 0.08 -0.03 12 6 0.10 0.00 -0.03 -0.24 0.00 0.02 -0.11 0.00 -0.05 13 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 0.03 -0.02 14 1 0.39 0.00 0.08 -0.58 0.00 -0.12 0.46 0.00 0.17 15 1 0.00 0.03 0.23 0.05 -0.01 -0.04 0.27 0.01 0.16 16 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 -0.12 -0.08 -0.03 10 11 12 A A A Frequencies -- 791.4950 828.5341 882.7147 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3951 0.0000 30.2657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 0.04 0.02 2 1 -0.33 -0.03 -0.11 0.19 -0.12 0.27 -0.40 0.01 -0.22 3 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 -0.10 -0.12 -0.01 4 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 5 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 0.04 -0.02 6 1 -0.40 0.00 -0.19 0.00 0.08 0.00 0.00 -0.16 0.00 7 1 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 0.40 0.01 0.22 8 1 0.11 0.04 0.02 0.27 0.21 0.07 0.10 -0.12 0.01 9 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 0.04 0.02 10 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 -0.40 0.01 -0.22 11 1 0.11 -0.04 0.02 0.27 -0.21 0.07 -0.10 -0.12 -0.01 12 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 -0.04 0.00 13 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 0.04 -0.02 14 1 -0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 -0.16 0.00 15 1 -0.33 0.03 -0.11 0.19 0.12 0.27 0.40 0.01 0.22 16 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 0.10 -0.12 0.01 13 14 15 A A A Frequencies -- 940.5691 988.7877 990.0050 Red. masses -- 1.2568 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1084 0.0000 18.9002 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.07 0.03 0.10 0.03 -0.01 0.04 0.03 2 1 -0.20 -0.19 0.16 -0.25 0.14 -0.27 -0.20 0.07 -0.18 3 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 0.25 -0.07 0.05 4 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 5 6 -0.01 0.00 0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 6 1 0.00 0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.14 7 1 0.20 -0.19 -0.16 -0.25 -0.14 -0.27 -0.20 -0.07 -0.18 8 1 0.20 0.29 0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 9 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 -0.01 0.04 0.03 10 1 -0.20 -0.19 0.16 0.25 -0.14 0.27 -0.20 0.07 -0.18 11 1 -0.20 0.29 -0.08 0.06 0.10 0.01 0.25 -0.07 0.05 12 6 0.00 -0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 13 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 14 1 0.00 0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.14 15 1 0.20 -0.19 -0.16 0.25 0.14 0.27 -0.20 -0.07 -0.18 16 1 0.20 0.29 0.08 0.06 -0.10 0.01 0.25 0.07 0.05 16 17 18 A A A Frequencies -- 1002.1481 1036.7444 1053.3969 Red. masses -- 1.0373 1.6531 1.2822 Frc consts -- 0.6138 1.0468 0.8383 IR Inten -- 0.0000 0.2443 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.03 0.11 -0.01 -0.02 0.07 -0.01 2 1 0.26 0.16 -0.07 0.33 0.30 -0.12 0.37 0.25 -0.05 3 1 -0.24 -0.23 -0.03 0.08 -0.04 -0.01 0.19 -0.01 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 5 6 0.01 0.01 -0.02 -0.03 -0.11 -0.01 -0.02 -0.07 -0.01 6 1 0.00 -0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 7 1 -0.26 0.16 0.07 0.33 -0.30 -0.12 0.37 -0.25 -0.05 8 1 0.24 -0.23 0.03 0.08 0.04 -0.01 0.19 0.01 0.02 9 6 0.01 -0.01 -0.02 -0.03 0.11 -0.01 0.02 -0.07 0.01 10 1 -0.26 -0.16 0.07 0.33 0.30 -0.12 -0.37 -0.25 0.05 11 1 0.24 0.23 0.03 0.08 -0.04 -0.01 -0.19 0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 13 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 0.02 0.07 0.01 14 1 0.00 0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 15 1 0.26 -0.16 -0.07 0.33 -0.30 -0.12 -0.37 0.25 0.05 16 1 -0.24 0.23 -0.03 0.08 0.04 -0.01 -0.19 -0.01 -0.02 19 20 21 A A A Frequencies -- 1056.0511 1127.1723 1127.5244 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4573 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.06 0.02 0.02 -0.03 -0.03 0.05 2 1 -0.20 -0.09 0.02 -0.34 -0.08 -0.08 -0.07 -0.04 0.01 3 1 0.41 0.12 0.09 -0.33 -0.06 -0.04 0.43 -0.02 0.12 4 6 0.00 0.01 0.00 0.00 0.03 0.00 0.01 0.00 -0.04 5 6 -0.01 -0.01 -0.02 -0.06 0.02 -0.02 -0.03 0.03 0.05 6 1 0.00 0.16 0.00 0.00 -0.03 0.00 0.26 0.00 0.06 7 1 0.20 -0.09 -0.02 0.34 -0.08 0.08 -0.07 0.04 0.01 8 1 -0.41 0.12 -0.09 0.33 -0.06 0.04 0.43 0.02 0.12 9 6 0.01 -0.01 0.02 -0.06 -0.02 -0.02 0.03 0.03 -0.05 10 1 -0.20 -0.09 0.02 0.34 0.08 0.08 0.07 0.04 -0.01 11 1 0.41 0.12 0.09 0.33 0.06 0.04 -0.43 0.02 -0.12 12 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.04 13 6 -0.01 -0.01 -0.02 0.06 -0.02 0.02 0.03 -0.03 -0.05 14 1 0.00 0.16 0.00 0.00 0.03 0.00 -0.26 0.00 -0.06 15 1 0.20 -0.09 -0.02 -0.34 0.08 -0.08 0.07 -0.04 -0.01 16 1 -0.41 0.12 -0.09 -0.33 0.06 -0.04 -0.43 -0.02 -0.12 22 23 24 A A A Frequencies -- 1160.8321 1260.0146 1271.6601 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5139 1.4974 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 2 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 3 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 4 6 -0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 0.14 5 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 6 1 -0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 0.16 7 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 8 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 9 6 0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 10 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 11 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 12 6 -0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 -0.14 13 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 14 1 -0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 -0.16 15 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 16 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1297.1176 1301.6509 1439.5457 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7088 0.5805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 2 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 3 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 4 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 5 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 6 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 7 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 8 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 9 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 10 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 11 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 12 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 13 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 15 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 16 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.5584 1549.5202 1550.5121 Red. masses -- 1.2273 1.2601 1.2370 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3069 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.01 -0.06 0.04 0.01 0.06 -0.04 2 1 0.06 0.19 -0.30 0.07 0.15 -0.32 -0.05 -0.15 0.33 3 1 -0.10 0.27 0.02 -0.09 0.32 0.05 0.09 -0.32 -0.05 4 6 0.00 -0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 5 6 -0.01 0.00 -0.02 -0.01 0.06 0.04 0.01 -0.06 -0.04 6 1 0.00 0.26 0.00 0.01 0.00 -0.04 -0.02 0.00 0.03 7 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 -0.05 0.15 0.33 8 1 0.10 0.27 -0.02 -0.09 -0.32 0.05 0.09 0.32 -0.05 9 6 -0.01 0.00 -0.02 -0.01 -0.06 0.04 -0.01 -0.06 0.04 10 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 0.05 0.15 -0.33 11 1 0.10 -0.27 -0.02 -0.09 0.32 0.05 -0.09 0.32 0.05 12 6 0.00 0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 13 6 0.01 0.00 0.02 -0.01 0.06 0.04 -0.01 0.06 0.04 14 1 0.00 -0.26 0.00 0.01 0.00 -0.04 0.02 0.00 -0.03 15 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.33 16 1 -0.10 -0.27 0.02 -0.09 -0.32 0.05 -0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1556.0688 1609.5387 3127.8584 Red. masses -- 1.6155 2.9393 1.0584 Frc consts -- 2.3047 4.4864 6.1006 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 0.03 -0.02 2 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 0.11 -0.30 -0.16 3 1 -0.11 0.33 0.04 -0.04 0.31 0.07 -0.05 -0.02 0.34 4 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 5 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 0.03 0.02 6 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 7 1 0.01 0.07 0.29 -0.03 0.01 0.22 -0.11 -0.30 0.16 8 1 0.11 0.33 -0.04 0.04 0.31 -0.07 0.05 -0.02 -0.34 9 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 -0.03 0.02 10 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 -0.11 0.30 0.16 11 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 0.05 0.02 -0.34 12 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 13 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 -0.03 -0.02 14 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 15 1 0.01 0.07 0.29 0.03 -0.01 -0.22 0.11 0.30 -0.16 16 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 -0.05 0.02 0.34 34 35 36 A A A Frequencies -- 3128.8990 3132.0611 3132.6021 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1110 6.1297 IR Inten -- 25.3031 52.7667 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 2 1 0.12 -0.31 -0.16 -0.11 0.29 0.15 -0.11 0.29 0.15 3 1 -0.05 -0.01 0.30 0.05 0.02 -0.35 0.05 0.01 -0.28 4 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 5 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 6 1 -0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 -0.28 7 1 0.12 0.31 -0.16 0.11 0.29 -0.15 -0.11 -0.29 0.15 8 1 -0.05 0.01 0.30 -0.05 0.02 0.35 0.05 -0.01 -0.28 9 6 -0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 10 1 0.12 -0.31 -0.16 -0.11 0.29 0.15 0.11 -0.29 -0.15 11 1 -0.05 -0.01 0.30 0.05 0.02 -0.35 -0.05 -0.01 0.28 12 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 13 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 14 1 -0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 0.28 15 1 0.12 0.31 -0.16 0.11 0.29 -0.15 0.11 0.29 -0.15 16 1 -0.05 0.01 0.30 -0.05 0.02 0.35 -0.05 0.01 0.28 37 38 39 A A A Frequencies -- 3143.6681 3144.9455 3196.3831 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3382 6.3290 6.7110 IR Inten -- 21.8139 0.0000 11.1995 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 1 -0.01 0.03 0.02 -0.03 0.07 0.04 -0.12 0.30 0.14 3 1 0.03 0.01 -0.19 0.03 0.02 -0.22 -0.05 -0.03 0.34 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 -0.02 0.04 6 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 7 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 0.12 0.30 -0.14 8 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 0.05 -0.03 -0.34 9 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.02 -0.04 10 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 -0.12 0.30 0.14 11 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 -0.05 -0.03 0.34 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.04 14 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 15 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 0.12 0.30 -0.14 16 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 0.05 -0.03 -0.34 40 41 42 A A A Frequencies -- 3199.7003 3200.5126 3202.7400 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7228 6.7208 IR Inten -- 0.0000 0.0000 62.0425 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 1 -0.11 0.30 0.14 -0.11 0.29 0.14 0.11 -0.28 -0.13 3 1 -0.05 -0.03 0.34 -0.05 -0.03 0.35 0.05 0.03 -0.35 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 5 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 6 1 -0.06 0.00 0.15 0.00 0.00 0.00 0.06 0.00 -0.16 7 1 -0.11 -0.30 0.14 0.11 0.29 -0.14 0.11 0.28 -0.13 8 1 -0.05 0.03 0.34 0.05 -0.03 -0.35 0.05 -0.03 -0.35 9 6 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 10 1 0.11 -0.30 -0.14 0.11 -0.29 -0.14 0.11 -0.28 -0.13 11 1 0.05 0.03 -0.34 0.05 0.03 -0.35 0.05 0.03 -0.35 12 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 13 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 14 1 0.06 0.00 -0.15 0.00 0.00 0.00 0.06 0.00 -0.16 15 1 0.11 0.30 -0.14 -0.11 -0.29 0.14 0.11 0.28 -0.13 16 1 0.05 -0.03 -0.34 -0.05 0.03 0.35 0.05 -0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.74092 443.32616 733.85676 X 0.99990 0.00000 -0.01409 Y 0.00000 1.00000 0.00000 Z 0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19537 0.11803 Rotational constants (GHZ): 4.51478 4.07091 2.45926 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.9 (Joules/Mol) 89.14004 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.87 385.48 540.43 557.85 632.16 (Kelvin) 700.68 745.80 1122.70 1138.78 1192.07 1270.03 1353.27 1422.64 1424.39 1441.87 1491.64 1515.60 1519.42 1621.75 1622.25 1670.18 1812.88 1829.63 1866.26 1872.78 2071.18 2118.68 2229.41 2230.84 2238.83 2315.76 4500.28 4501.78 4506.33 4507.11 4523.03 4524.87 4598.88 4603.65 4604.82 4608.02 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147974 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409009 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.847 2.184 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883391D-52 -52.053847 -119.858412 Total V=0 0.193276D+14 13.286177 30.592553 Vib (Bot) 0.234128D-64 -64.630548 -148.817335 Vib (Bot) 1 0.102718D+01 0.011647 0.026819 Vib (Bot) 2 0.722093D+00 -0.141407 -0.325601 Vib (Bot) 3 0.482822D+00 -0.316213 -0.728107 Vib (Bot) 4 0.463787D+00 -0.333682 -0.768330 Vib (Bot) 5 0.393642D+00 -0.404898 -0.932313 Vib (Bot) 6 0.341359D+00 -0.466789 -1.074821 Vib (Bot) 7 0.311863D+00 -0.506035 -1.165190 Vib (V=0) 0.512244D+01 0.709477 1.633630 Vib (V=0) 1 0.164241D+01 0.215482 0.496165 Vib (V=0) 2 0.137830D+01 0.139345 0.320854 Vib (V=0) 3 0.119507D+01 0.077392 0.178202 Vib (V=0) 4 0.118198D+01 0.072611 0.167192 Vib (V=0) 5 0.113636D+01 0.055516 0.127830 Vib (V=0) 6 0.110541D+01 0.043525 0.100220 Vib (V=0) 7 0.108929D+01 0.037142 0.085523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129093D+06 5.110903 11.768289 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001744 0.000025273 -0.000014197 2 1 0.000002265 -0.000006049 0.000001001 3 1 -0.000004283 -0.000000366 0.000007486 4 6 -0.000016420 -0.000000034 0.000034782 5 6 0.000001515 -0.000025131 -0.000014271 6 1 0.000005173 -0.000000038 -0.000007514 7 1 0.000002335 0.000006038 0.000001027 8 1 -0.000004214 0.000000325 0.000007520 9 6 -0.000001737 -0.000025314 0.000014198 10 1 -0.000002278 0.000006068 -0.000000981 11 1 0.000004288 0.000000354 -0.000007487 12 6 0.000016370 0.000000135 -0.000034784 13 6 -0.000001435 0.000025072 0.000014256 14 1 -0.000005173 0.000000015 0.000007523 15 1 -0.000002334 -0.000006035 -0.000001013 16 1 0.000004184 -0.000000313 -0.000007548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034784 RMS 0.000012036 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022571 RMS 0.000005505 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03985 0.00455 0.00759 0.00945 0.01135 Eigenvalues --- 0.01542 0.02426 0.02543 0.03863 0.04037 Eigenvalues --- 0.04296 0.04569 0.05224 0.05363 0.05465 Eigenvalues --- 0.05730 0.05792 0.05830 0.06041 0.07182 Eigenvalues --- 0.07380 0.07580 0.08838 0.10563 0.11485 Eigenvalues --- 0.13866 0.15142 0.15274 0.34242 0.34807 Eigenvalues --- 0.34953 0.35056 0.35138 0.35231 0.35275 Eigenvalues --- 0.35528 0.35582 0.35685 0.35882 0.41741 Eigenvalues --- 0.45072 0.47077 Eigenvectors required to have negative eigenvalues: R4 R9 R13 R5 R12 1 0.56421 -0.56421 -0.11339 0.11339 0.11339 R3 D1 D33 D16 D38 1 -0.11339 0.10870 0.10870 0.10870 0.10870 Angle between quadratic step and forces= 60.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R2 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R4 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R5 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R6 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R7 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R8 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R9 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R10 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R11 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R13 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R14 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R15 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A3 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A4 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A5 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A8 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A9 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A10 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A11 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A15 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A16 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A17 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A18 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A19 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A20 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A21 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A22 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A23 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A24 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A27 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A28 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A29 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D2 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D3 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D4 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D5 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D6 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D7 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D8 -1.02923 0.00000 0.00000 -0.00002 -0.00002 -1.02925 D9 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D10 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D11 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D12 2.99078 0.00000 0.00000 0.00002 0.00002 2.99080 D13 0.94285 0.00000 0.00000 0.00002 0.00002 0.94287 D14 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D15 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D16 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D17 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D18 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D19 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D20 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D21 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D22 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D23 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D24 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94287 D25 1.02923 0.00000 0.00000 0.00002 0.00002 1.02925 D26 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D27 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D28 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D29 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99080 D30 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D31 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D32 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D33 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D34 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D35 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D36 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D37 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D38 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D39 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D40 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D41 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D42 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000078 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.792608D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,13) 1.9675 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4075 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(5,9) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R13 R(12,13) 1.4075 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4945 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2537 -DE/DX = 0.0 ! ! A3 A(2,1,13) 102.3892 -DE/DX = 0.0 ! ! A4 A(3,1,4) 117.9645 -DE/DX = 0.0 ! ! A5 A(3,1,13) 97.7501 -DE/DX = 0.0 ! ! A6 A(4,1,13) 103.6341 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9524 -DE/DX = 0.0 ! ! A8 A(1,4,6) 117.6354 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6355 -DE/DX = 0.0 ! ! A10 A(4,5,7) 118.2537 -DE/DX = 0.0 ! ! A11 A(4,5,8) 117.9645 -DE/DX = 0.0 ! ! A12 A(4,5,9) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,5,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,5,9) 102.3893 -DE/DX = 0.0 ! ! A15 A(8,5,9) 97.7502 -DE/DX = 0.0 ! ! A16 A(5,9,10) 102.3892 -DE/DX = 0.0 ! ! A17 A(5,9,11) 97.7501 -DE/DX = 0.0 ! ! A18 A(5,9,12) 103.6341 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4945 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2537 -DE/DX = 0.0 ! ! A21 A(11,9,12) 117.9645 -DE/DX = 0.0 ! ! A22 A(9,12,13) 119.9524 -DE/DX = 0.0 ! ! A23 A(9,12,14) 117.6354 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6355 -DE/DX = 0.0 ! ! A25 A(1,13,12) 103.6341 -DE/DX = 0.0 ! ! A26 A(1,13,15) 102.3893 -DE/DX = 0.0 ! ! A27 A(1,13,16) 97.7502 -DE/DX = 0.0 ! ! A28 A(12,13,15) 118.2537 -DE/DX = 0.0 ! ! A29 A(12,13,16) 117.9645 -DE/DX = 0.0 ! ! A30 A(15,13,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.5779 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -22.6211 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 41.4284 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -163.6147 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -65.1833 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 89.7735 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) 177.5253 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -58.9705 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 56.1943 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -67.3099 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 56.1943 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 171.3591 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 54.0211 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) 177.5253 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -67.3099 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 177.578 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -41.4284 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) 65.1834 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) 22.6212 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) 163.6147 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) -89.7735 -DE/DX = 0.0 ! ! D22 D(4,5,9,10) -177.5253 -DE/DX = 0.0 ! ! D23 D(4,5,9,11) 67.3099 -DE/DX = 0.0 ! ! D24 D(4,5,9,12) -54.0211 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) 58.9705 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) -56.1943 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) -177.5253 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) -56.1943 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) -171.3591 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) 67.3099 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) 65.1833 -DE/DX = 0.0 ! ! D32 D(5,9,12,14) -89.7735 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 177.5779 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 22.6211 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -41.4284 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 163.6147 -DE/DX = 0.0 ! ! D37 D(9,12,13,1) -65.1833 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) -177.578 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) 41.4284 -DE/DX = 0.0 ! ! D40 D(14,12,13,1) 89.7735 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -22.6212 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 14:27:21 2014.