Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88170/Gau-23724.inp" -scrdir="/home/scan-user-1/run/88170/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 23725. 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: ES64L-G09RevD.01 24-Apr-2013 13-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6510245.cx1b/rwf ------------------------------------------------------------ # opt=(calcfc,ts,noeigen) freq hf/6-31g(d) geom=connectivity ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,38=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=9,16=1,25=1,30=1,71=2,140=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=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-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 1.53147 -0.6857 -0.23023 C 1.52921 0.69022 -0.23064 H 1.42609 -1.22102 -1.15156 H 2.04005 -1.21741 0.55174 H 2.03621 1.22417 0.55085 H 1.4223 1.22452 -1.15241 C -1.29518 0.69529 -0.29066 C -0.43105 1.41212 0.49459 H -1.83065 1.20352 -1.07133 H -0.1259 1.0437 1.45253 H -0.36207 2.47822 0.38167 C -1.29255 -0.69907 -0.29088 C -0.42592 -1.41338 0.49405 H -1.82629 -1.20905 -1.0716 H -0.35359 -2.4792 0.38065 H -0.12209 -1.0443 1.45214 Add virtual bond connecting atoms C8 and C2 Dist= 4.18D+00. Add virtual bond connecting atoms H10 and H5 Dist= 4.44D+00. Add virtual bond connecting atoms C13 and C1 Dist= 4.18D+00. Add virtual bond connecting atoms H16 and H4 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0708 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0737 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.2103 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0737 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0708 calculate D2E/DX2 analytically ! ! R7 R(2,8) 2.2113 calculate D2E/DX2 analytically ! ! R8 R(4,16) 2.3485 calculate D2E/DX2 analytically ! ! R9 R(5,10) 2.3495 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.3701 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0745 calculate D2E/DX2 analytically ! ! R12 R(7,12) 1.3944 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0708 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.3702 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0745 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0743 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.0707 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.9681 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.7492 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.1391 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 115.195 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 91.7313 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 91.0191 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 119.7548 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 119.9609 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 109.1366 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 115.1857 calculate D2E/DX2 analytically ! ! A11 A(5,2,8) 91.005 calculate D2E/DX2 analytically ! ! A12 A(6,2,8) 91.7721 calculate D2E/DX2 analytically ! ! A13 A(1,4,16) 78.8511 calculate D2E/DX2 analytically ! ! A14 A(2,5,10) 78.8485 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 118.8986 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 121.4725 calculate D2E/DX2 analytically ! ! A17 A(9,7,12) 118.2837 calculate D2E/DX2 analytically ! ! A18 A(2,8,7) 101.5568 calculate D2E/DX2 analytically ! ! A19 A(2,8,10) 85.8974 calculate D2E/DX2 analytically ! ! A20 A(2,8,11) 103.449 calculate D2E/DX2 analytically ! ! A21 A(7,8,10) 120.8289 calculate D2E/DX2 analytically ! ! A22 A(7,8,11) 119.9644 calculate D2E/DX2 analytically ! ! A23 A(10,8,11) 114.6576 calculate D2E/DX2 analytically ! ! A24 A(5,10,8) 83.8278 calculate D2E/DX2 analytically ! ! A25 A(7,12,13) 121.4955 calculate D2E/DX2 analytically ! ! A26 A(7,12,14) 118.2818 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 118.8815 calculate D2E/DX2 analytically ! ! A28 A(1,13,12) 101.5815 calculate D2E/DX2 analytically ! ! A29 A(1,13,15) 103.439 calculate D2E/DX2 analytically ! ! A30 A(1,13,16) 85.8962 calculate D2E/DX2 analytically ! ! A31 A(12,13,15) 119.956 calculate D2E/DX2 analytically ! ! A32 A(12,13,16) 120.822 calculate D2E/DX2 analytically ! ! A33 A(15,13,16) 114.6671 calculate D2E/DX2 analytically ! ! A34 A(4,16,13) 83.8446 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -153.5637 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -0.015 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,8) 103.742 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) 0.0144 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) 153.5631 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,8) -102.6799 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,5) 102.7252 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,6) -103.726 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,8) 0.0309 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,16) 91.4017 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,16) -113.8132 calculate D2E/DX2 analytically ! ! D12 D(13,1,4,16) -21.4196 calculate D2E/DX2 analytically ! ! D13 D(2,1,13,12) 50.526 calculate D2E/DX2 analytically ! ! D14 D(2,1,13,15) 175.4879 calculate D2E/DX2 analytically ! ! D15 D(2,1,13,16) -70.1154 calculate D2E/DX2 analytically ! ! D16 D(3,1,13,12) -72.1219 calculate D2E/DX2 analytically ! ! D17 D(3,1,13,15) 52.8399 calculate D2E/DX2 analytically ! ! D18 D(3,1,13,16) 167.2367 calculate D2E/DX2 analytically ! ! D19 D(4,1,13,12) 172.6324 calculate D2E/DX2 analytically ! ! D20 D(4,1,13,15) -62.4057 calculate D2E/DX2 analytically ! ! D21 D(4,1,13,16) 51.9911 calculate D2E/DX2 analytically ! ! D22 D(1,2,5,10) -91.3839 calculate D2E/DX2 analytically ! ! D23 D(6,2,5,10) 113.8588 calculate D2E/DX2 analytically ! ! D24 D(8,2,5,10) 21.4272 calculate D2E/DX2 analytically ! ! D25 D(1,2,8,7) -50.5872 calculate D2E/DX2 analytically ! ! D26 D(1,2,8,10) 70.0604 calculate D2E/DX2 analytically ! ! D27 D(1,2,8,11) -175.552 calculate D2E/DX2 analytically ! ! D28 D(5,2,8,7) -172.6932 calculate D2E/DX2 analytically ! ! D29 D(5,2,8,10) -52.0455 calculate D2E/DX2 analytically ! ! D30 D(5,2,8,11) 62.3421 calculate D2E/DX2 analytically ! ! D31 D(6,2,8,7) 72.0697 calculate D2E/DX2 analytically ! ! D32 D(6,2,8,10) -167.2826 calculate D2E/DX2 analytically ! ! D33 D(6,2,8,11) -52.895 calculate D2E/DX2 analytically ! ! D34 D(1,4,16,13) 49.2992 calculate D2E/DX2 analytically ! ! D35 D(2,5,10,8) -49.3514 calculate D2E/DX2 analytically ! ! D36 D(9,7,8,2) -107.7225 calculate D2E/DX2 analytically ! ! D37 D(9,7,8,10) 160.1572 calculate D2E/DX2 analytically ! ! D38 D(9,7,8,11) 5.3508 calculate D2E/DX2 analytically ! ! D39 D(12,7,8,2) 58.8065 calculate D2E/DX2 analytically ! ! D40 D(12,7,8,10) -33.3138 calculate D2E/DX2 analytically ! ! D41 D(12,7,8,11) 171.8799 calculate D2E/DX2 analytically ! ! D42 D(8,7,12,13) 0.0036 calculate D2E/DX2 analytically ! ! D43 D(8,7,12,14) -166.623 calculate D2E/DX2 analytically ! ! D44 D(9,7,12,13) 166.6127 calculate D2E/DX2 analytically ! ! D45 D(9,7,12,14) -0.014 calculate D2E/DX2 analytically ! ! D46 D(2,8,10,5) 21.2468 calculate D2E/DX2 analytically ! ! D47 D(7,8,10,5) 122.2636 calculate D2E/DX2 analytically ! ! D48 D(11,8,10,5) -81.6765 calculate D2E/DX2 analytically ! ! D49 D(7,12,13,1) -58.8271 calculate D2E/DX2 analytically ! ! D50 D(7,12,13,15) -171.9017 calculate D2E/DX2 analytically ! ! D51 D(7,12,13,16) 33.3052 calculate D2E/DX2 analytically ! ! D52 D(14,12,13,1) 107.7216 calculate D2E/DX2 analytically ! ! D53 D(14,12,13,15) -5.3529 calculate D2E/DX2 analytically ! ! D54 D(14,12,13,16) -160.1461 calculate D2E/DX2 analytically ! ! D55 D(1,13,16,4) -21.2386 calculate D2E/DX2 analytically ! ! D56 D(12,13,16,4) -122.2832 calculate D2E/DX2 analytically ! ! D57 D(15,13,16,4) 81.6734 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 1.531469 -0.685703 -0.230230 2 6 0 1.529206 0.690222 -0.230643 3 1 0 1.426091 -1.221015 -1.151563 4 1 0 2.040048 -1.217408 0.551735 5 1 0 2.036214 1.224171 0.550853 6 1 0 1.422301 1.224522 -1.152405 7 6 0 -1.295179 0.695289 -0.290664 8 6 0 -0.431046 1.412116 0.494586 9 1 0 -1.830646 1.203522 -1.071333 10 1 0 -0.125899 1.043698 1.452532 11 1 0 -0.362065 2.478217 0.381665 12 6 0 -1.292545 -0.699067 -0.290882 13 6 0 -0.425918 -1.413383 0.494054 14 1 0 -1.826294 -1.209049 -1.071601 15 1 0 -0.353585 -2.479201 0.380645 16 1 0 -0.122086 -1.044300 1.452140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375927 0.000000 3 H 1.070756 2.124042 0.000000 4 H 1.073700 2.124177 1.810575 0.000000 5 H 2.124259 1.073729 3.041283 2.441582 0.000000 6 H 2.123978 1.070771 2.445540 3.041172 1.810518 7 C 3.146543 2.825027 3.437830 3.935960 3.476499 8 C 2.962713 2.211261 3.618307 3.608874 2.475048 9 H 3.947207 3.501263 4.060930 4.845361 4.193390 10 H 2.927351 2.386922 3.784033 3.258122 2.349538 11 H 3.737683 2.673715 4.385500 4.410977 2.711641 12 C 2.824697 3.145796 2.898997 3.476328 3.935479 13 C 2.210310 2.961900 2.484954 2.474413 3.608602 14 H 3.500910 3.946368 3.253390 4.193315 4.844779 15 H 2.672683 3.736819 2.664196 2.711249 4.410791 16 H 2.386044 2.926959 3.034361 2.348514 3.258303 6 7 8 9 10 6 H 0.000000 7 C 2.899549 0.000000 8 C 2.486497 1.370104 0.000000 9 H 3.254025 1.074463 2.110567 0.000000 10 H 3.035674 2.127754 1.070751 3.049853 0.000000 11 H 2.666287 2.121688 1.074282 2.427505 1.805651 12 C 3.436976 1.394359 2.411687 2.125677 2.727230 13 C 3.617359 2.412031 2.825504 3.357363 2.654419 14 H 4.059823 2.125664 3.357107 2.412575 3.786484 15 H 4.384242 3.378556 3.893755 4.225210 3.689390 16 H 3.783694 2.727578 2.654495 3.786792 2.088002 11 12 13 14 15 11 H 0.000000 12 C 3.378350 0.000000 13 C 3.893746 1.370188 0.000000 14 H 4.225148 1.074473 2.110469 0.000000 15 H 4.957425 2.121667 1.074273 2.427175 0.000000 16 H 3.689395 2.127742 1.070731 3.049711 1.805723 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 -1.531469 0.685703 -0.230230 2 6 0 -1.529206 -0.690222 -0.230643 3 1 0 -1.426091 1.221015 -1.151563 4 1 0 -2.040048 1.217408 0.551735 5 1 0 -2.036214 -1.224171 0.550853 6 1 0 -1.422301 -1.224522 -1.152405 7 6 0 1.295179 -0.695289 -0.290664 8 6 0 0.431046 -1.412116 0.494586 9 1 0 1.830646 -1.203522 -1.071333 10 1 0 0.125899 -1.043698 1.452532 11 1 0 0.362065 -2.478217 0.381665 12 6 0 1.292545 0.699067 -0.290882 13 6 0 0.425918 1.413383 0.494054 14 1 0 1.826294 1.209049 -1.071601 15 1 0 0.353585 2.479201 0.380645 16 1 0 0.122086 1.044300 1.452140 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4440879 3.6220257 2.3536190 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 227.5217486731 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.07D-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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=19589963. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.879493177 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0002 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=19560207. 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= 5.51D-02 8.55D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D-03 9.78D-03. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.57D-05 1.11D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.60D-07 8.80D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.56D-10 5.97D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.03D-12 4.24D-07. 36 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 3.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.47D-16 Solved reduced A of dimension 306 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 -- -11.22876 -11.22873 -11.22054 -11.21924 -11.21214 Alpha occ. eigenvalues -- -11.21098 -1.09433 -1.01198 -0.97641 -0.84778 Alpha occ. eigenvalues -- -0.79368 -0.71303 -0.66977 -0.63628 -0.59187 Alpha occ. eigenvalues -- -0.56609 -0.56396 -0.51701 -0.50161 -0.48467 Alpha occ. eigenvalues -- -0.47254 -0.29975 -0.29668 Alpha virt. eigenvalues -- 0.13824 0.16911 0.23880 0.25736 0.29448 Alpha virt. eigenvalues -- 0.29547 0.30347 0.31818 0.33101 0.35475 Alpha virt. eigenvalues -- 0.36037 0.39360 0.42355 0.46585 0.49750 Alpha virt. eigenvalues -- 0.53850 0.61821 0.65527 0.69961 0.71517 Alpha virt. eigenvalues -- 0.77680 0.78952 0.79936 0.83027 0.87363 Alpha virt. eigenvalues -- 0.87584 0.89799 0.91251 0.93714 1.00506 Alpha virt. eigenvalues -- 1.03058 1.08330 1.12500 1.13698 1.14729 Alpha virt. eigenvalues -- 1.16683 1.16694 1.18157 1.22731 1.23485 Alpha virt. eigenvalues -- 1.23771 1.26563 1.27144 1.30955 1.34155 Alpha virt. eigenvalues -- 1.37932 1.42210 1.50388 1.53901 1.67245 Alpha virt. eigenvalues -- 1.67380 1.77517 1.81903 1.90711 1.91148 Alpha virt. eigenvalues -- 2.03185 2.06180 2.12359 2.23918 2.26129 Alpha virt. eigenvalues -- 2.27512 2.31307 2.33249 2.38301 2.38890 Alpha virt. eigenvalues -- 2.42801 2.48436 2.54204 2.54706 2.59272 Alpha virt. eigenvalues -- 2.61824 2.62055 2.78958 2.91132 2.93836 Alpha virt. eigenvalues -- 2.97207 2.97378 3.05738 3.07569 3.25833 Alpha virt. eigenvalues -- 3.45648 4.56768 4.68012 4.70880 4.73349 Alpha virt. eigenvalues -- 4.86912 4.97516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.137662 0.536996 0.402542 0.399020 -0.041038 -0.037135 2 C 0.536996 5.137513 -0.037117 -0.041039 0.399005 0.402528 3 H 0.402542 -0.037117 0.489017 -0.029151 0.002880 -0.003808 4 H 0.399020 -0.041039 -0.029151 0.504224 -0.003732 0.002882 5 H -0.041038 0.399005 0.002880 -0.003732 0.504245 -0.029160 6 H -0.037135 0.402528 -0.003808 0.002882 -0.029160 0.489065 7 C -0.029861 -0.026058 0.001410 0.000386 0.000912 -0.005100 8 C -0.021093 0.087234 0.000951 0.001313 -0.013573 -0.011964 9 H -0.000040 0.000530 0.000010 0.000003 -0.000029 0.000171 10 H -0.006668 -0.021940 0.000021 0.000397 -0.002870 0.001061 11 H 0.000770 -0.005682 -0.000027 -0.000022 -0.000125 -0.000485 12 C -0.026137 -0.029936 -0.005117 0.000916 0.000387 0.001411 13 C 0.087157 -0.021155 -0.012017 -0.013591 0.001316 0.000951 14 H 0.000530 -0.000040 0.000172 -0.000029 0.000003 0.000009 15 H -0.005702 0.000774 -0.000490 -0.000126 -0.000023 -0.000027 16 H -0.021996 -0.006677 0.001066 -0.002881 0.000397 0.000021 7 8 9 10 11 12 1 C -0.029861 -0.021093 -0.000040 -0.006668 0.000770 -0.026137 2 C -0.026058 0.087234 0.000530 -0.021940 -0.005682 -0.029936 3 H 0.001410 0.000951 0.000010 0.000021 -0.000027 -0.005117 4 H 0.000386 0.001313 0.000003 0.000397 -0.000022 0.000916 5 H 0.000912 -0.013573 -0.000029 -0.002870 -0.000125 0.000387 6 H -0.005100 -0.011964 0.000171 0.001061 -0.000485 0.001411 7 C 4.893415 0.558996 0.398189 -0.042530 -0.034633 0.534361 8 C 0.558996 5.133874 -0.042111 0.405006 0.391428 -0.059330 9 H 0.398189 -0.042111 0.505004 0.003067 -0.003642 -0.039305 10 H -0.042530 0.405006 0.003067 0.497494 -0.029357 -0.002580 11 H -0.034633 0.391428 -0.003642 -0.029357 0.496357 0.003380 12 C 0.534361 -0.059330 -0.039305 -0.002580 0.003380 4.893693 13 C -0.059271 -0.035549 0.003578 0.000484 0.000498 0.558976 14 H -0.039303 0.003581 -0.003240 0.000016 -0.000105 0.398188 15 H 0.003377 0.000499 -0.000105 -0.000046 -0.000001 -0.034633 16 H -0.002567 0.000485 0.000016 0.002606 -0.000046 -0.042532 13 14 15 16 1 C 0.087157 0.000530 -0.005702 -0.021996 2 C -0.021155 -0.000040 0.000774 -0.006677 3 H -0.012017 0.000172 -0.000490 0.001066 4 H -0.013591 -0.000029 -0.000126 -0.002881 5 H 0.001316 0.000003 -0.000023 0.000397 6 H 0.000951 0.000009 -0.000027 0.000021 7 C -0.059271 -0.039303 0.003377 -0.002567 8 C -0.035549 0.003581 0.000499 0.000485 9 H 0.003578 -0.003240 -0.000105 0.000016 10 H 0.000484 0.000016 -0.000046 0.002606 11 H 0.000498 -0.000105 -0.000001 -0.000046 12 C 0.558976 0.398188 -0.034633 -0.042532 13 C 5.134105 -0.042127 0.391430 0.405026 14 H -0.042127 0.505061 -0.003644 0.003068 15 H 0.391430 -0.003644 0.496335 -0.029342 16 H 0.405026 0.003068 -0.029342 0.497485 Mulliken charges: 1 1 C -0.375007 2 C -0.374936 3 H 0.189659 4 H 0.181430 5 H 0.181406 6 H 0.189580 7 C -0.151723 8 C -0.399747 9 H 0.177904 10 H 0.195840 11 H 0.181693 12 C -0.151742 13 C -0.399812 14 H 0.177859 15 H 0.181723 16 H 0.195873 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003918 2 C -0.003951 7 C 0.026181 8 C -0.022214 12 C 0.026117 13 C -0.022216 APT charges: 1 1 C -0.939373 2 C -0.939785 3 H 0.422752 4 H 0.485474 5 H 0.485510 6 H 0.422850 7 C -0.509359 8 C -0.899117 9 H 0.530801 10 H 0.355738 11 H 0.553346 12 C -0.509670 13 C -0.898894 14 H 0.530695 15 H 0.553312 16 H 0.355720 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031147 2 C -0.031425 7 C 0.021442 8 C 0.009967 12 C 0.021025 13 C 0.010138 Electronic spatial extent (au): = 596.6950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4617 Y= -0.0003 Z= 0.0635 Tot= 0.4660 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9836 YY= -35.7269 ZZ= -37.0624 XY= -0.0119 XZ= -2.9978 YZ= -0.0056 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7259 YY= 2.5307 ZZ= 1.1952 XY= -0.0119 XZ= -2.9978 YZ= -0.0056 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7881 YYY= -0.0062 ZZZ= 0.3610 XYY= -1.6315 XXY= 0.0024 XXZ= -1.9916 XZZ= -1.0580 YZZ= -0.0019 YYZ= -1.2697 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -420.2540 YYYY= -304.6061 ZZZZ= -101.6024 XXXY= -0.0549 XXXZ= -19.1662 YYYX= -0.0492 YYYZ= -0.0204 ZZZX= -3.8979 ZZZY= 0.0103 XXYY= -119.4036 XXZZ= -80.6686 YYZZ= -70.4647 XXYZ= -0.0035 YYXZ= -5.0669 ZZXY= -0.0033 N-N= 2.275217486731D+02 E-N=-9.969163179896D+02 KE= 2.328294897628D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.772 -0.014 75.098 -6.253 -0.015 46.859 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 0.004161916 0.002781059 -0.001048878 2 6 0.004230739 -0.002721476 -0.001034908 3 1 0.000657664 -0.000553109 -0.001235402 4 1 0.000795151 -0.000417846 0.000665303 5 1 0.000779861 0.000396456 0.000662235 6 1 0.000595199 0.000566681 -0.001217948 7 6 -0.001753565 0.002727794 0.001989217 8 6 -0.002819346 0.000577001 0.000337754 9 1 -0.000500247 0.001121473 -0.001803207 10 1 0.000164441 0.000505616 0.000704484 11 1 -0.000624062 0.001545584 0.000368687 12 6 -0.001820614 -0.002853657 0.001993298 13 6 -0.002910856 -0.000488524 0.000321374 14 1 -0.000494539 -0.001111425 -0.001812074 15 1 -0.000614601 -0.001550685 0.000378957 16 1 0.000152859 -0.000524940 0.000731108 ------------------------------------------------------------------- Cartesian Forces: Max 0.004230739 RMS 0.001604030 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004993914 RMS 0.001035344 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06627 0.00199 0.00808 0.01048 0.01203 Eigenvalues --- 0.01493 0.01756 0.02047 0.02258 0.02575 Eigenvalues --- 0.02687 0.02739 0.03014 0.03349 0.03441 Eigenvalues --- 0.04139 0.05111 0.05167 0.05754 0.05866 Eigenvalues --- 0.06503 0.06537 0.06637 0.08050 0.11758 Eigenvalues --- 0.14115 0.14202 0.18337 0.34498 0.35298 Eigenvalues --- 0.36920 0.38285 0.38458 0.40066 0.40103 Eigenvalues --- 0.40412 0.40463 0.41046 0.41195 0.51148 Eigenvalues --- 0.51810 0.57011 Eigenvectors required to have negative eigenvalues: R4 R7 D1 D5 D51 1 0.53440 0.53437 -0.16363 0.16346 -0.14990 D40 R1 D54 D37 R12 1 0.14983 -0.14508 -0.13592 0.13584 0.13464 RFO step: Lambda0=5.828625993D-04 Lambda=-7.80722123D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01223284 RMS(Int)= 0.00021316 Iteration 2 RMS(Cart)= 0.00016164 RMS(Int)= 0.00012960 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60013 0.00022 0.00000 0.01291 0.01289 2.61301 R2 2.02344 0.00127 0.00000 0.00397 0.00397 2.02740 R3 2.02900 0.00074 0.00000 0.00283 0.00284 2.03184 R4 4.17688 0.00499 0.00000 -0.01814 -0.01819 4.15869 R5 2.02905 0.00073 0.00000 0.00278 0.00278 2.03184 R6 2.02346 0.00127 0.00000 0.00394 0.00394 2.02740 R7 4.17868 0.00493 0.00000 -0.01967 -0.01974 4.15894 R8 4.43805 0.00124 0.00000 0.02689 0.02693 4.46498 R9 4.43998 0.00121 0.00000 0.02517 0.02521 4.46519 R10 2.58912 0.00168 0.00000 0.01330 0.01331 2.60243 R11 2.03044 0.00209 0.00000 0.00512 0.00512 2.03556 R12 2.63496 0.00450 0.00000 -0.00267 -0.00264 2.63231 R13 2.02343 0.00060 0.00000 0.00243 0.00244 2.02586 R14 2.03010 0.00145 0.00000 0.00406 0.00406 2.03416 R15 2.58928 0.00162 0.00000 0.01316 0.01317 2.60245 R16 2.03046 0.00209 0.00000 0.00510 0.00510 2.03556 R17 2.03008 0.00146 0.00000 0.00408 0.00408 2.03416 R18 2.02339 0.00062 0.00000 0.00247 0.00247 2.02586 A1 2.09384 -0.00039 0.00000 -0.00599 -0.00628 2.08756 A2 2.09002 0.00031 0.00000 -0.00700 -0.00712 2.08290 A3 1.90484 0.00018 0.00000 0.00086 0.00080 1.90564 A4 2.01053 0.00004 0.00000 -0.00436 -0.00481 2.00572 A5 1.60101 0.00052 0.00000 0.02537 0.02548 1.62650 A6 1.58858 -0.00060 0.00000 0.01351 0.01355 1.60213 A7 2.09012 0.00031 0.00000 -0.00708 -0.00719 2.08292 A8 2.09371 -0.00039 0.00000 -0.00586 -0.00613 2.08758 A9 1.90479 0.00016 0.00000 0.00083 0.00077 1.90556 A10 2.01037 0.00004 0.00000 -0.00420 -0.00465 2.00572 A11 1.58834 -0.00059 0.00000 0.01373 0.01378 1.60211 A12 1.60173 0.00052 0.00000 0.02468 0.02479 1.62652 A13 1.37621 0.00064 0.00000 -0.00712 -0.00718 1.36903 A14 1.37617 0.00063 0.00000 -0.00710 -0.00716 1.36900 A15 2.07517 -0.00013 0.00000 -0.00326 -0.00324 2.07193 A16 2.12009 -0.00029 0.00000 -0.00069 -0.00083 2.11927 A17 2.06444 0.00030 0.00000 0.00099 0.00100 2.06544 A18 1.77250 0.00114 0.00000 0.01785 0.01787 1.79037 A19 1.49919 -0.00113 0.00000 0.01393 0.01393 1.51312 A20 1.80553 0.00043 0.00000 0.01321 0.01328 1.81881 A21 2.10886 0.00028 0.00000 -0.00320 -0.00362 2.10524 A22 2.09377 -0.00029 0.00000 -0.00780 -0.00819 2.08559 A23 2.00115 -0.00021 0.00000 -0.00810 -0.00844 1.99271 A24 1.46307 0.00126 0.00000 -0.00792 -0.00793 1.45514 A25 2.12050 -0.00035 0.00000 -0.00109 -0.00123 2.11927 A26 2.06441 0.00032 0.00000 0.00102 0.00103 2.06544 A27 2.07487 -0.00009 0.00000 -0.00296 -0.00294 2.07193 A28 1.77293 0.00115 0.00000 0.01748 0.01749 1.79043 A29 1.80535 0.00044 0.00000 0.01336 0.01343 1.81879 A30 1.49917 -0.00115 0.00000 0.01400 0.01400 1.51317 A31 2.09363 -0.00031 0.00000 -0.00768 -0.00806 2.08557 A32 2.10874 0.00031 0.00000 -0.00309 -0.00351 2.10524 A33 2.00132 -0.00022 0.00000 -0.00828 -0.00862 1.99270 A34 1.46336 0.00127 0.00000 -0.00821 -0.00822 1.45514 D1 -2.68019 0.00011 0.00000 0.04333 0.04320 -2.63700 D2 -0.00026 0.00003 0.00000 0.00037 0.00037 0.00011 D3 1.81064 0.00059 0.00000 0.02905 0.02899 1.83963 D4 0.00025 0.00000 0.00000 -0.00023 -0.00023 0.00002 D5 2.68018 -0.00008 0.00000 -0.04319 -0.04306 2.63712 D6 -1.79210 0.00048 0.00000 -0.01451 -0.01443 -1.80654 D7 1.79289 -0.00048 0.00000 0.01383 0.01375 1.80664 D8 -1.81036 -0.00056 0.00000 -0.02913 -0.02908 -1.83944 D9 0.00054 0.00000 0.00000 -0.00045 -0.00045 0.00008 D10 1.59526 0.00011 0.00000 0.01225 0.01217 1.60743 D11 -1.98642 -0.00010 0.00000 -0.02969 -0.02964 -2.01605 D12 -0.37384 0.00020 0.00000 0.00458 0.00464 -0.36920 D13 0.88184 -0.00040 0.00000 -0.00985 -0.00988 0.87196 D14 3.06284 -0.00006 0.00000 -0.00520 -0.00516 3.05768 D15 -1.22374 -0.00053 0.00000 -0.01011 -0.01014 -1.23389 D16 -1.25877 -0.00025 0.00000 -0.01449 -0.01448 -1.27324 D17 0.92223 0.00010 0.00000 -0.00984 -0.00976 0.91247 D18 2.91883 -0.00038 0.00000 -0.01475 -0.01474 2.90409 D19 3.01300 -0.00027 0.00000 -0.01156 -0.01166 3.00134 D20 -1.08918 0.00007 0.00000 -0.00691 -0.00694 -1.09612 D21 0.90742 -0.00041 0.00000 -0.01181 -0.01192 0.89550 D22 -1.59495 -0.00009 0.00000 -0.01243 -0.01235 -1.60730 D23 1.98721 0.00010 0.00000 0.02894 0.02888 2.01609 D24 0.37397 -0.00019 0.00000 -0.00467 -0.00474 0.36923 D25 -0.88291 0.00043 0.00000 0.01078 0.01081 -0.87211 D26 1.22279 0.00053 0.00000 0.01090 0.01094 1.23373 D27 -3.06396 0.00007 0.00000 0.00617 0.00613 -3.05783 D28 -3.01406 0.00030 0.00000 0.01248 0.01258 -3.00149 D29 -0.90837 0.00041 0.00000 0.01261 0.01271 -0.89565 D30 1.08807 -0.00006 0.00000 0.00787 0.00790 1.09597 D31 1.25785 0.00027 0.00000 0.01527 0.01525 1.27310 D32 -2.91963 0.00037 0.00000 0.01539 0.01538 -2.90425 D33 -0.92319 -0.00009 0.00000 0.01066 0.01057 -0.91263 D34 0.86043 0.00031 0.00000 -0.01927 -0.01928 0.84115 D35 -0.86134 -0.00030 0.00000 0.02003 0.02003 -0.84131 D36 -1.88011 -0.00044 0.00000 -0.00075 -0.00077 -1.88089 D37 2.79527 0.00015 0.00000 -0.02736 -0.02727 2.76800 D38 0.09339 0.00078 0.00000 0.02479 0.02469 0.11808 D39 1.02637 -0.00097 0.00000 -0.01524 -0.01526 1.01111 D40 -0.58144 -0.00038 0.00000 -0.04184 -0.04175 -0.62319 D41 2.99987 0.00025 0.00000 0.01031 0.01021 3.01008 D42 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D43 -2.90812 0.00060 0.00000 0.01521 0.01524 -2.89288 D44 2.90794 -0.00059 0.00000 -0.01501 -0.01504 2.89290 D45 -0.00024 0.00001 0.00000 0.00026 0.00026 0.00001 D46 0.37083 -0.00014 0.00000 -0.00526 -0.00532 0.36551 D47 2.13390 0.00053 0.00000 0.02368 0.02355 2.15745 D48 -1.42552 -0.00010 0.00000 -0.02588 -0.02585 -1.45137 D49 -1.02673 0.00100 0.00000 0.01558 0.01560 -1.01113 D50 -3.00025 -0.00023 0.00000 -0.00994 -0.00984 -3.01009 D51 0.58128 0.00040 0.00000 0.04207 0.04199 0.62327 D52 1.88010 0.00045 0.00000 0.00075 0.00077 1.88086 D53 -0.09343 -0.00078 0.00000 -0.02477 -0.02468 -0.11811 D54 -2.79508 -0.00015 0.00000 0.02723 0.02715 -2.76793 D55 -0.37068 0.00014 0.00000 0.00515 0.00520 -0.36548 D56 -2.13425 -0.00053 0.00000 -0.02340 -0.02328 -2.15752 D57 1.42547 0.00010 0.00000 0.02597 0.02592 1.45139 Item Value Threshold Converged? Maximum Force 0.004994 0.000450 NO RMS Force 0.001035 0.000300 NO Maximum Displacement 0.056653 0.001800 NO RMS Displacement 0.012238 0.001200 NO Predicted change in Energy=-1.036511D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531348 -0.688942 -0.227128 2 6 0 1.529147 0.693803 -0.227176 3 1 0 1.456071 -1.219160 -1.156762 4 1 0 2.050741 -1.214949 0.553643 5 1 0 2.046872 1.221537 0.553540 6 1 0 1.452084 1.223731 -1.156828 7 6 0 -1.309353 0.694364 -0.285105 8 6 0 -0.424241 1.413791 0.486607 9 1 0 -1.849963 1.204876 -1.064477 10 1 0 -0.131234 1.059679 1.455122 11 1 0 -0.369458 2.482806 0.372965 12 6 0 -1.307081 -0.698594 -0.285172 13 6 0 -0.419627 -1.415212 0.486477 14 1 0 -1.846016 -1.210791 -1.064599 15 1 0 -0.361388 -2.484033 0.372725 16 1 0 -0.127836 -1.060275 1.455056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382746 0.000000 3 H 1.072854 2.128120 0.000000 4 H 1.075201 2.127222 1.810838 0.000000 5 H 2.127237 1.075203 3.038286 2.436489 0.000000 6 H 2.128131 1.072853 2.442894 3.038299 1.810839 7 C 3.160139 2.839091 3.474036 3.954644 3.499355 8 C 2.958925 2.200817 3.628866 3.611137 2.479485 9 H 3.964967 3.518615 4.100528 4.867172 4.219429 10 H 2.941397 2.391831 3.812424 3.278355 2.362878 11 H 3.746085 2.676827 4.401951 4.423053 2.731677 12 C 2.839039 3.160114 2.943751 3.499315 3.954661 13 C 2.200683 2.958879 2.501382 2.479383 3.611172 14 H 3.518560 3.964905 3.303383 4.219412 4.867152 15 H 2.676682 3.746017 2.691169 2.731606 4.423082 16 H 2.391762 2.941477 3.058692 2.362767 3.278529 6 7 8 9 10 6 H 0.000000 7 C 2.943750 0.000000 8 C 2.501519 1.377148 0.000000 9 H 3.303391 1.077174 2.117118 0.000000 10 H 3.058772 2.133028 1.072040 3.053439 0.000000 11 H 2.691384 2.124849 1.076433 2.427187 1.803636 12 C 3.473918 1.392959 2.416034 2.127260 2.739117 13 C 3.628742 2.416042 2.829007 3.363953 2.673299 14 H 4.100349 2.127259 3.363943 2.415670 3.800592 15 H 4.401786 3.381358 3.899994 4.229593 3.712472 16 H 3.812449 2.739142 2.673341 3.800615 2.119956 11 12 13 14 15 11 H 0.000000 12 C 3.381358 0.000000 13 C 3.899993 1.377156 0.000000 14 H 4.229594 1.077174 2.117122 0.000000 15 H 4.966845 2.124843 1.076434 2.427172 0.000000 16 H 3.712509 2.133032 1.072040 3.053434 1.803628 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 -1.531905 0.691218 -0.228199 2 6 0 -1.531776 -0.691528 -0.228294 3 1 0 -1.455319 1.221355 -1.157771 4 1 0 -2.050941 1.217976 0.552304 5 1 0 -2.050723 -1.218513 0.552117 6 1 0 -1.454994 -1.221539 -1.157922 7 6 0 1.306751 -0.696342 -0.284655 8 6 0 0.420136 -1.414468 0.486542 9 1 0 1.847026 -1.207637 -1.063746 10 1 0 0.127125 -1.059951 1.454908 11 1 0 0.363814 -2.483395 0.372832 12 6 0 1.306567 0.696618 -0.284674 13 6 0 0.419762 1.414539 0.486510 14 1 0 1.846699 1.208034 -1.063785 15 1 0 0.363188 2.483449 0.372764 16 1 0 0.126904 1.060006 1.454915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4432019 3.5995723 2.3376034 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 226.9670054272 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 0.000652 0.000748 Ang= -0.11 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=19589935. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.879605412 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0006 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 -0.000159251 -0.000309169 0.000010178 2 6 -0.000165423 0.000310970 0.000016890 3 1 0.000054760 -0.000014586 -0.000012887 4 1 0.000062534 0.000010422 0.000015793 5 1 0.000059381 -0.000011515 0.000016349 6 1 0.000054745 0.000014254 -0.000013759 7 6 -0.000146020 -0.000237813 -0.000096766 8 6 0.000283939 0.000091675 0.000002979 9 1 -0.000030705 0.000009945 -0.000001869 10 1 -0.000045669 0.000057873 0.000061793 11 1 -0.000010705 0.000027994 0.000016305 12 6 -0.000147744 0.000235050 -0.000094668 13 6 0.000276205 -0.000090960 0.000002857 14 1 -0.000030568 -0.000009932 -0.000001977 15 1 -0.000009869 -0.000027787 0.000016415 16 1 -0.000045611 -0.000056420 0.000062367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310970 RMS 0.000114568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309562 RMS 0.000050493 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.06805 0.00199 0.00810 0.01048 0.01203 Eigenvalues --- 0.01498 0.01756 0.02055 0.02257 0.02575 Eigenvalues --- 0.02686 0.02745 0.03022 0.03348 0.03452 Eigenvalues --- 0.04138 0.05134 0.05165 0.05756 0.05864 Eigenvalues --- 0.06500 0.06540 0.06635 0.08048 0.11765 Eigenvalues --- 0.14113 0.14200 0.18335 0.34497 0.35295 Eigenvalues --- 0.36904 0.38282 0.38446 0.40066 0.40104 Eigenvalues --- 0.40412 0.40461 0.41046 0.41194 0.51131 Eigenvalues --- 0.51808 0.56974 Eigenvectors required to have negative eigenvalues: R7 R4 D1 D5 D51 1 -0.53282 -0.53260 0.16417 -0.16403 0.15070 D40 R1 D54 D37 R12 1 -0.15066 0.14670 0.13664 -0.13660 -0.13495 RFO step: Lambda0=7.865830743D-07 Lambda=-1.03924208D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073732 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61301 0.00031 0.00000 0.00006 0.00006 2.61307 R2 2.02740 0.00001 0.00000 0.00003 0.00003 2.02743 R3 2.03184 0.00004 0.00000 0.00009 0.00009 2.03192 R4 4.15869 -0.00005 0.00000 0.00257 0.00257 4.16125 R5 2.03184 0.00004 0.00000 0.00009 0.00009 2.03192 R6 2.02740 0.00002 0.00000 0.00003 0.00003 2.02743 R7 4.15894 -0.00006 0.00000 0.00234 0.00234 4.16128 R8 4.46498 0.00001 0.00000 0.00064 0.00064 4.46562 R9 4.46519 0.00001 0.00000 0.00045 0.00045 4.46564 R10 2.60243 0.00026 0.00000 0.00010 0.00010 2.60253 R11 2.03556 0.00002 0.00000 0.00006 0.00006 2.03563 R12 2.63231 -0.00005 0.00000 0.00015 0.00015 2.63246 R13 2.02586 0.00002 0.00000 0.00009 0.00009 2.02595 R14 2.03416 0.00003 0.00000 0.00007 0.00007 2.03423 R15 2.60245 0.00026 0.00000 0.00008 0.00008 2.60253 R16 2.03556 0.00002 0.00000 0.00006 0.00006 2.03563 R17 2.03416 0.00003 0.00000 0.00006 0.00006 2.03423 R18 2.02586 0.00002 0.00000 0.00009 0.00009 2.02595 A1 2.08756 -0.00001 0.00000 0.00034 0.00034 2.08790 A2 2.08290 0.00000 0.00000 -0.00032 -0.00032 2.08258 A3 1.90564 0.00001 0.00000 0.00011 0.00011 1.90574 A4 2.00572 0.00000 0.00000 0.00010 0.00010 2.00582 A5 1.62650 0.00001 0.00000 -0.00017 -0.00017 1.62632 A6 1.60213 0.00001 0.00000 -0.00019 -0.00019 1.60195 A7 2.08292 0.00000 0.00000 -0.00034 -0.00034 2.08258 A8 2.08758 -0.00001 0.00000 0.00032 0.00032 2.08790 A9 1.90556 0.00001 0.00000 0.00018 0.00018 1.90574 A10 2.00572 0.00000 0.00000 0.00010 0.00010 2.00582 A11 1.60211 0.00001 0.00000 -0.00017 -0.00017 1.60194 A12 1.62652 0.00001 0.00000 -0.00019 -0.00019 1.62633 A13 1.36903 -0.00001 0.00000 0.00063 0.00063 1.36967 A14 1.36900 -0.00001 0.00000 0.00066 0.00066 1.36966 A15 2.07193 -0.00001 0.00000 -0.00022 -0.00022 2.07172 A16 2.11927 0.00003 0.00000 0.00057 0.00057 2.11984 A17 2.06544 -0.00002 0.00000 -0.00032 -0.00032 2.06513 A18 1.79037 -0.00001 0.00000 -0.00002 -0.00002 1.79035 A19 1.51312 0.00002 0.00000 -0.00022 -0.00022 1.51290 A20 1.81881 0.00001 0.00000 0.00024 0.00024 1.81906 A21 2.10524 -0.00001 0.00000 0.00023 0.00023 2.10547 A22 2.08559 0.00002 0.00000 -0.00008 -0.00008 2.08551 A23 1.99271 -0.00002 0.00000 -0.00015 -0.00015 1.99256 A24 1.45514 -0.00002 0.00000 0.00073 0.00073 1.45588 A25 2.11927 0.00003 0.00000 0.00057 0.00057 2.11984 A26 2.06544 -0.00002 0.00000 -0.00032 -0.00032 2.06513 A27 2.07193 -0.00001 0.00000 -0.00021 -0.00021 2.07172 A28 1.79043 -0.00001 0.00000 -0.00007 -0.00007 1.79036 A29 1.81879 0.00001 0.00000 0.00026 0.00026 1.81905 A30 1.51317 0.00002 0.00000 -0.00026 -0.00026 1.51291 A31 2.08557 0.00002 0.00000 -0.00006 -0.00006 2.08551 A32 2.10524 -0.00001 0.00000 0.00024 0.00024 2.10547 A33 1.99270 -0.00002 0.00000 -0.00014 -0.00014 1.99255 A34 1.45514 -0.00002 0.00000 0.00074 0.00074 1.45588 D1 -2.63700 0.00003 0.00000 -0.00031 -0.00031 -2.63731 D2 0.00011 0.00000 0.00000 -0.00010 -0.00010 0.00001 D3 1.83963 0.00002 0.00000 -0.00005 -0.00005 1.83959 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 2.63712 -0.00003 0.00000 0.00020 0.00020 2.63732 D6 -1.80654 -0.00002 0.00000 0.00025 0.00025 -1.80629 D7 1.80664 0.00002 0.00000 -0.00034 -0.00034 1.80630 D8 -1.83944 -0.00002 0.00000 -0.00012 -0.00012 -1.83957 D9 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00001 D10 1.60743 0.00002 0.00000 0.00041 0.00041 1.60784 D11 -2.01605 -0.00002 0.00000 0.00076 0.00076 -2.01529 D12 -0.36920 0.00000 0.00000 0.00049 0.00049 -0.36872 D13 0.87196 -0.00003 0.00000 -0.00068 -0.00068 0.87128 D14 3.05768 -0.00001 0.00000 -0.00066 -0.00066 3.05702 D15 -1.23389 -0.00002 0.00000 -0.00086 -0.00086 -1.23475 D16 -1.27324 -0.00003 0.00000 -0.00101 -0.00101 -1.27425 D17 0.91247 0.00000 0.00000 -0.00099 -0.00099 0.91149 D18 2.90409 -0.00002 0.00000 -0.00119 -0.00119 2.90291 D19 3.00134 -0.00003 0.00000 -0.00109 -0.00109 3.00026 D20 -1.09612 0.00000 0.00000 -0.00107 -0.00107 -1.09719 D21 0.89550 -0.00002 0.00000 -0.00126 -0.00126 0.89423 D22 -1.60730 -0.00002 0.00000 -0.00052 -0.00052 -1.60782 D23 2.01609 0.00002 0.00000 -0.00080 -0.00080 2.01530 D24 0.36923 0.00000 0.00000 -0.00051 -0.00051 0.36872 D25 -0.87211 0.00003 0.00000 0.00081 0.00081 -0.87129 D26 1.23373 0.00002 0.00000 0.00100 0.00100 1.23473 D27 -3.05783 0.00001 0.00000 0.00080 0.00080 -3.05703 D28 -3.00149 0.00003 0.00000 0.00121 0.00121 -3.00027 D29 -0.89565 0.00002 0.00000 0.00140 0.00140 -0.89425 D30 1.09597 0.00000 0.00000 0.00120 0.00120 1.09718 D31 1.27310 0.00003 0.00000 0.00113 0.00113 1.27423 D32 -2.90425 0.00002 0.00000 0.00132 0.00132 -2.90292 D33 -0.91263 0.00000 0.00000 0.00112 0.00112 -0.91150 D34 0.84115 -0.00003 0.00000 -0.00085 -0.00085 0.84030 D35 -0.84131 0.00003 0.00000 0.00100 0.00100 -0.84032 D36 -1.88089 -0.00002 0.00000 -0.00066 -0.00066 -1.88155 D37 2.76800 -0.00004 0.00000 -0.00045 -0.00045 2.76755 D38 0.11808 0.00000 0.00000 -0.00041 -0.00041 0.11768 D39 1.01111 -0.00002 0.00000 -0.00052 -0.00052 1.01059 D40 -0.62319 -0.00004 0.00000 -0.00031 -0.00031 -0.62350 D41 3.01008 0.00000 0.00000 -0.00026 -0.00026 3.00982 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.89288 0.00000 0.00000 -0.00017 -0.00017 -2.89305 D44 2.89290 0.00000 0.00000 0.00015 0.00015 2.89305 D45 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D46 0.36551 0.00000 0.00000 -0.00048 -0.00048 0.36503 D47 2.15745 0.00000 0.00000 -0.00061 -0.00061 2.15684 D48 -1.45137 -0.00002 0.00000 -0.00065 -0.00065 -1.45202 D49 -1.01113 0.00002 0.00000 0.00053 0.00053 -1.01059 D50 -3.01009 0.00000 0.00000 0.00028 0.00028 -3.00982 D51 0.62327 0.00004 0.00000 0.00024 0.00024 0.62351 D52 1.88086 0.00002 0.00000 0.00068 0.00068 1.88154 D53 -0.11811 0.00000 0.00000 0.00043 0.00043 -0.11768 D54 -2.76793 0.00003 0.00000 0.00039 0.00039 -2.76754 D55 -0.36548 0.00000 0.00000 0.00046 0.00046 -0.36502 D56 -2.15752 0.00000 0.00000 0.00067 0.00067 -2.15685 D57 1.45139 0.00002 0.00000 0.00062 0.00062 1.45202 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.002953 0.001800 NO RMS Displacement 0.000737 0.001200 YES Predicted change in Energy=-1.263257D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532153 -0.688944 -0.227321 2 6 0 1.529926 0.693833 -0.227295 3 1 0 1.457074 -1.219438 -1.156831 4 1 0 2.051296 -1.214706 0.553846 5 1 0 2.047373 1.221237 0.553890 6 1 0 1.453128 1.224117 -1.156783 7 6 0 -1.309693 0.694388 -0.284771 8 6 0 -0.424625 1.414519 0.486427 9 1 0 -1.850751 1.204609 -1.064069 10 1 0 -0.131248 1.061241 1.455187 11 1 0 -0.370209 2.483514 0.372106 12 6 0 -1.307443 -0.698648 -0.284810 13 6 0 -0.420053 -1.415959 0.486349 14 1 0 -1.846851 -1.210571 -1.064136 15 1 0 -0.362186 -2.484767 0.371969 16 1 0 -0.127825 -1.061793 1.455131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382779 0.000000 3 H 1.072869 2.128368 0.000000 4 H 1.075248 2.127094 1.810950 0.000000 5 H 2.127096 1.075248 3.038406 2.435946 0.000000 6 H 2.128368 1.072869 2.443558 3.038407 1.810950 7 C 3.161170 2.840200 3.475373 3.955271 3.500116 8 C 2.960232 2.202057 3.630264 3.612140 2.480460 9 H 3.966073 3.519952 4.101990 4.867927 4.220598 10 H 2.942938 2.392745 3.814040 3.279611 2.363117 11 H 3.747371 2.678199 4.403234 4.424200 2.733330 12 C 2.840194 3.161167 2.945199 3.500113 3.955271 13 C 2.202040 2.960224 2.502452 2.480448 3.612140 14 H 3.519946 3.966066 3.305237 4.220597 4.867924 15 H 2.678180 3.747359 2.692210 2.733318 4.424199 16 H 2.392736 2.942943 3.059265 2.363105 3.279626 6 7 8 9 10 6 H 0.000000 7 C 2.945199 0.000000 8 C 2.502469 1.377200 0.000000 9 H 3.305238 1.077207 2.117059 0.000000 10 H 3.059275 2.133252 1.072087 3.053506 0.000000 11 H 2.692238 2.124874 1.076467 2.426975 1.803614 12 C 3.475359 1.393039 2.416537 2.127162 2.740116 13 C 3.630247 2.416537 2.830481 3.364234 2.675552 14 H 4.101970 2.127162 3.364234 2.415183 3.801502 15 H 4.403212 3.381731 3.901465 4.229602 3.714952 16 H 3.814039 2.740118 2.675556 3.801503 2.123037 11 12 13 14 15 11 H 0.000000 12 C 3.381731 0.000000 13 C 3.901465 1.377201 0.000000 14 H 4.229602 1.077207 2.117060 0.000000 15 H 4.968288 2.124874 1.076468 2.426975 0.000000 16 H 3.714956 2.133253 1.072086 3.053505 1.803613 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 -1.532681 0.691367 -0.228092 2 6 0 -1.532661 -0.691412 -0.228103 3 1 0 -1.456432 1.221765 -1.157561 4 1 0 -2.051255 1.217937 0.552909 5 1 0 -2.051222 -1.218010 0.552888 6 1 0 -1.456387 -1.221793 -1.157579 7 6 0 1.306972 -0.696499 -0.284591 8 6 0 0.420488 -1.415236 0.486280 9 1 0 1.847487 -1.207563 -1.063715 10 1 0 0.127338 -1.061517 1.454946 11 1 0 0.364405 -2.484140 0.371911 12 6 0 1.306947 0.696539 -0.284593 13 6 0 0.420435 1.415245 0.486276 14 1 0 1.847443 1.207621 -1.063718 15 1 0 0.364314 2.484148 0.371905 16 1 0 0.127305 1.061521 1.454947 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4410411 3.5970778 2.3357478 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 226.9150761086 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000082 0.000048 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19589935. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.879605593 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0006 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 0.000015566 0.000015191 -0.000005039 2 6 0.000015155 -0.000015064 -0.000004512 3 1 0.000001809 0.000000399 0.000001393 4 1 -0.000001241 0.000000184 -0.000000926 5 1 -0.000001494 -0.000000220 -0.000000836 6 1 0.000001768 -0.000000238 0.000001323 7 6 -0.000000976 0.000009512 0.000007690 8 6 -0.000015345 0.000001260 0.000000971 9 1 0.000000981 0.000000577 -0.000000608 10 1 -0.000000867 0.000004018 -0.000002604 11 1 0.000000820 -0.000000100 -0.000001333 12 6 -0.000000852 -0.000009799 0.000007940 13 6 -0.000016262 -0.000001504 0.000000963 14 1 0.000001055 -0.000000568 -0.000000653 15 1 0.000000743 0.000000177 -0.000001317 16 1 -0.000000860 -0.000003825 -0.000002452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016262 RMS 0.000006226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014803 RMS 0.000002875 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.07068 0.00199 0.00818 0.01048 0.01202 Eigenvalues --- 0.01513 0.01756 0.02058 0.02257 0.02575 Eigenvalues --- 0.02686 0.02744 0.03035 0.03348 0.03447 Eigenvalues --- 0.04138 0.05098 0.05165 0.05744 0.05864 Eigenvalues --- 0.06495 0.06539 0.06635 0.08048 0.11771 Eigenvalues --- 0.14112 0.14200 0.18335 0.34497 0.35295 Eigenvalues --- 0.36931 0.38283 0.38454 0.40066 0.40105 Eigenvalues --- 0.40412 0.40461 0.41046 0.41195 0.51130 Eigenvalues --- 0.51808 0.56978 Eigenvectors required to have negative eigenvalues: R4 R7 D1 D5 R1 1 -0.53692 -0.53594 0.16137 -0.16075 0.14760 D51 D40 R12 D54 D37 1 0.14482 -0.14443 -0.13569 0.13194 -0.13158 RFO step: Lambda0=7.072445594D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005680 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 2.61307 -0.00001 0.00000 0.00002 0.00002 2.61310 R2 2.02743 0.00000 0.00000 0.00000 0.00000 2.02743 R3 2.03192 0.00000 0.00000 0.00000 0.00000 2.03192 R4 4.16125 0.00001 0.00000 -0.00008 -0.00008 4.16117 R5 2.03192 0.00000 0.00000 0.00000 0.00000 2.03192 R6 2.02743 0.00000 0.00000 0.00000 0.00000 2.02743 R7 4.16128 0.00001 0.00000 -0.00011 -0.00011 4.16117 R8 4.46562 0.00000 0.00000 -0.00001 -0.00001 4.46561 R9 4.46564 0.00000 0.00000 -0.00003 -0.00003 4.46561 R10 2.60253 0.00000 0.00000 0.00003 0.00003 2.60256 R11 2.03563 0.00000 0.00000 0.00000 0.00000 2.03563 R12 2.63246 0.00001 0.00000 -0.00002 -0.00002 2.63244 R13 2.02595 0.00000 0.00000 0.00000 0.00000 2.02595 R14 2.03423 0.00000 0.00000 0.00000 0.00000 2.03423 R15 2.60253 0.00000 0.00000 0.00003 0.00003 2.60256 R16 2.03563 0.00000 0.00000 0.00000 0.00000 2.03563 R17 2.03423 0.00000 0.00000 0.00000 0.00000 2.03423 R18 2.02595 0.00000 0.00000 0.00000 0.00000 2.02595 A1 2.08790 0.00000 0.00000 -0.00002 -0.00002 2.08788 A2 2.08258 0.00000 0.00000 -0.00001 -0.00001 2.08257 A3 1.90574 0.00000 0.00000 0.00001 0.00001 1.90576 A4 2.00582 0.00000 0.00000 -0.00002 -0.00002 2.00580 A5 1.62632 0.00000 0.00000 0.00007 0.00007 1.62640 A6 1.60195 0.00000 0.00000 0.00002 0.00002 1.60196 A7 2.08258 0.00000 0.00000 -0.00001 -0.00001 2.08257 A8 2.08790 0.00000 0.00000 -0.00002 -0.00002 2.08788 A9 1.90574 0.00000 0.00000 0.00002 0.00002 1.90575 A10 2.00582 0.00000 0.00000 -0.00002 -0.00002 2.00580 A11 1.60194 0.00000 0.00000 0.00002 0.00002 1.60196 A12 1.62633 0.00000 0.00000 0.00007 0.00007 1.62640 A13 1.36967 0.00000 0.00000 0.00001 0.00001 1.36968 A14 1.36966 0.00000 0.00000 0.00001 0.00001 1.36968 A15 2.07172 0.00000 0.00000 -0.00002 -0.00002 2.07170 A16 2.11984 0.00000 0.00000 0.00001 0.00001 2.11985 A17 2.06513 0.00000 0.00000 -0.00001 -0.00001 2.06512 A18 1.79035 0.00000 0.00000 0.00007 0.00007 1.79042 A19 1.51290 0.00000 0.00000 0.00005 0.00005 1.51295 A20 1.81906 0.00000 0.00000 -0.00001 -0.00001 1.81904 A21 2.10547 0.00000 0.00000 -0.00001 -0.00001 2.10547 A22 2.08551 0.00000 0.00000 -0.00003 -0.00003 2.08548 A23 1.99256 0.00000 0.00000 -0.00002 -0.00002 1.99254 A24 1.45588 0.00000 0.00000 -0.00002 -0.00002 1.45586 A25 2.11984 0.00000 0.00000 0.00001 0.00001 2.11985 A26 2.06513 0.00000 0.00000 -0.00001 -0.00001 2.06512 A27 2.07172 0.00000 0.00000 -0.00002 -0.00002 2.07170 A28 1.79036 0.00000 0.00000 0.00006 0.00006 1.79042 A29 1.81905 0.00000 0.00000 -0.00001 -0.00001 1.81904 A30 1.51291 0.00000 0.00000 0.00005 0.00005 1.51295 A31 2.08551 0.00000 0.00000 -0.00002 -0.00002 2.08548 A32 2.10547 0.00000 0.00000 -0.00001 -0.00001 2.10547 A33 1.99255 0.00000 0.00000 -0.00002 -0.00002 1.99254 A34 1.45588 0.00000 0.00000 -0.00002 -0.00002 1.45586 D1 -2.63731 0.00000 0.00000 0.00011 0.00011 -2.63719 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 1.83959 0.00000 0.00000 0.00009 0.00009 1.83967 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.63732 0.00000 0.00000 -0.00012 -0.00012 2.63720 D6 -1.80629 0.00000 0.00000 -0.00003 -0.00003 -1.80632 D7 1.80630 0.00000 0.00000 0.00002 0.00002 1.80632 D8 -1.83957 0.00000 0.00000 -0.00010 -0.00010 -1.83967 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 1.60784 0.00000 0.00000 0.00004 0.00004 1.60788 D11 -2.01529 0.00000 0.00000 -0.00007 -0.00007 -2.01536 D12 -0.36872 0.00000 0.00000 0.00002 0.00002 -0.36869 D13 0.87128 0.00000 0.00000 -0.00006 -0.00006 0.87122 D14 3.05702 0.00000 0.00000 -0.00006 -0.00006 3.05695 D15 -1.23475 0.00000 0.00000 -0.00007 -0.00007 -1.23482 D16 -1.27425 0.00000 0.00000 -0.00008 -0.00008 -1.27433 D17 0.91149 0.00000 0.00000 -0.00008 -0.00008 0.91141 D18 2.90291 0.00000 0.00000 -0.00009 -0.00009 2.90282 D19 3.00026 0.00000 0.00000 -0.00006 -0.00006 3.00019 D20 -1.09719 0.00000 0.00000 -0.00007 -0.00007 -1.09726 D21 0.89423 0.00000 0.00000 -0.00007 -0.00007 0.89416 D22 -1.60782 0.00000 0.00000 -0.00005 -0.00005 -1.60788 D23 2.01530 0.00000 0.00000 0.00006 0.00006 2.01536 D24 0.36872 0.00000 0.00000 -0.00002 -0.00002 0.36869 D25 -0.87129 0.00000 0.00000 0.00007 0.00007 -0.87122 D26 1.23473 0.00000 0.00000 0.00008 0.00008 1.23481 D27 -3.05703 0.00000 0.00000 0.00007 0.00007 -3.05696 D28 -3.00027 0.00000 0.00000 0.00007 0.00007 -3.00020 D29 -0.89425 0.00000 0.00000 0.00008 0.00008 -0.89416 D30 1.09718 0.00000 0.00000 0.00008 0.00008 1.09725 D31 1.27423 0.00000 0.00000 0.00009 0.00009 1.27432 D32 -2.90292 0.00000 0.00000 0.00010 0.00010 -2.90282 D33 -0.91150 0.00000 0.00000 0.00009 0.00009 -0.91141 D34 0.84030 0.00000 0.00000 -0.00008 -0.00008 0.84022 D35 -0.84032 0.00000 0.00000 0.00009 0.00009 -0.84022 D36 -1.88155 0.00000 0.00000 -0.00002 -0.00002 -1.88156 D37 2.76755 0.00000 0.00000 -0.00012 -0.00012 2.76743 D38 0.11768 0.00000 0.00000 0.00000 0.00000 0.11768 D39 1.01059 0.00000 0.00000 -0.00008 -0.00008 1.01051 D40 -0.62350 0.00000 0.00000 -0.00018 -0.00018 -0.62368 D41 3.00982 0.00000 0.00000 -0.00006 -0.00006 3.00975 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.89305 0.00000 0.00000 0.00007 0.00007 -2.89298 D44 2.89305 0.00000 0.00000 -0.00007 -0.00007 2.89298 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.36503 0.00000 0.00000 -0.00002 -0.00002 0.36500 D47 2.15684 0.00000 0.00000 0.00009 0.00009 2.15693 D48 -1.45202 0.00000 0.00000 -0.00003 -0.00003 -1.45205 D49 -1.01059 0.00000 0.00000 0.00008 0.00008 -1.01051 D50 -3.00982 0.00000 0.00000 0.00006 0.00006 -3.00975 D51 0.62351 0.00000 0.00000 0.00017 0.00017 0.62368 D52 1.88154 0.00000 0.00000 0.00002 0.00002 1.88156 D53 -0.11768 0.00000 0.00000 0.00000 0.00000 -0.11768 D54 -2.76754 0.00000 0.00000 0.00011 0.00011 -2.76743 D55 -0.36502 0.00000 0.00000 0.00002 0.00002 -0.36500 D56 -2.15685 0.00000 0.00000 -0.00008 -0.00008 -2.15693 D57 1.45202 0.00000 0.00000 0.00003 0.00003 1.45205 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000222 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-2.082147D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0729 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0752 -DE/DX = 0.0 ! ! R4 R(1,13) 2.202 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0752 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0729 -DE/DX = 0.0 ! ! R7 R(2,8) 2.2021 -DE/DX = 0.0 ! ! R8 R(4,16) 2.3631 -DE/DX = 0.0 ! ! R9 R(5,10) 2.3631 -DE/DX = 0.0 ! ! R10 R(7,8) 1.3772 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0772 -DE/DX = 0.0 ! ! R12 R(7,12) 1.393 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0721 -DE/DX = 0.0 ! ! R14 R(8,11) 1.0765 -DE/DX = 0.0 ! ! R15 R(12,13) 1.3772 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0772 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0765 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0721 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6279 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.3229 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.1911 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.9251 -DE/DX = 0.0 ! ! A5 A(3,1,13) 93.1815 -DE/DX = 0.0 ! ! A6 A(4,1,13) 91.7847 -DE/DX = 0.0 ! ! A7 A(1,2,5) 119.3231 -DE/DX = 0.0 ! ! A8 A(1,2,6) 119.6279 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.1907 -DE/DX = 0.0 ! ! A10 A(5,2,6) 114.9252 -DE/DX = 0.0 ! ! A11 A(5,2,8) 91.7846 -DE/DX = 0.0 ! ! A12 A(6,2,8) 93.1817 -DE/DX = 0.0 ! ! A13 A(1,4,16) 78.4761 -DE/DX = 0.0 ! ! A14 A(2,5,10) 78.476 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.7007 -DE/DX = 0.0 ! ! A16 A(8,7,12) 121.4579 -DE/DX = 0.0 ! ! A17 A(9,7,12) 118.323 -DE/DX = 0.0 ! ! A18 A(2,8,7) 102.5796 -DE/DX = 0.0 ! ! A19 A(2,8,10) 86.683 -DE/DX = 0.0 ! ! A20 A(2,8,11) 104.2242 -DE/DX = 0.0 ! ! A21 A(7,8,10) 120.6347 -DE/DX = 0.0 ! ! A22 A(7,8,11) 119.4907 -DE/DX = 0.0 ! ! A23 A(10,8,11) 114.1651 -DE/DX = 0.0 ! ! A24 A(5,10,8) 83.4156 -DE/DX = 0.0 ! ! A25 A(7,12,13) 121.4578 -DE/DX = 0.0 ! ! A26 A(7,12,14) 118.323 -DE/DX = 0.0 ! ! A27 A(13,12,14) 118.7007 -DE/DX = 0.0 ! ! A28 A(1,13,12) 102.58 -DE/DX = 0.0 ! ! A29 A(1,13,15) 104.2239 -DE/DX = 0.0 ! ! A30 A(1,13,16) 86.6833 -DE/DX = 0.0 ! ! A31 A(12,13,15) 119.4906 -DE/DX = 0.0 ! ! A32 A(12,13,16) 120.6347 -DE/DX = 0.0 ! ! A33 A(15,13,16) 114.165 -DE/DX = 0.0 ! ! A34 A(4,16,13) 83.4156 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -151.1067 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0006 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) 105.4005 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 0.0001 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 151.1074 -DE/DX = 0.0 ! ! D6 D(4,1,2,8) -103.4927 -DE/DX = 0.0 ! ! D7 D(13,1,2,5) 103.4933 -DE/DX = 0.0 ! ! D8 D(13,1,2,6) -105.3994 -DE/DX = 0.0 ! ! D9 D(13,1,2,8) 0.0005 -DE/DX = 0.0 ! ! D10 D(2,1,4,16) 92.1223 -DE/DX = 0.0 ! ! D11 D(3,1,4,16) -115.4679 -DE/DX = 0.0 ! ! D12 D(13,1,4,16) -21.1258 -DE/DX = 0.0 ! ! D13 D(2,1,13,12) 49.9206 -DE/DX = 0.0 ! ! D14 D(2,1,13,15) 175.1541 -DE/DX = 0.0 ! ! D15 D(2,1,13,16) -70.7459 -DE/DX = 0.0 ! ! D16 D(3,1,13,12) -73.0091 -DE/DX = 0.0 ! ! D17 D(3,1,13,15) 52.2244 -DE/DX = 0.0 ! ! D18 D(3,1,13,16) 166.3244 -DE/DX = 0.0 ! ! D19 D(4,1,13,12) 171.9021 -DE/DX = 0.0 ! ! D20 D(4,1,13,15) -62.8644 -DE/DX = 0.0 ! ! D21 D(4,1,13,16) 51.2356 -DE/DX = 0.0 ! ! D22 D(1,2,5,10) -92.1215 -DE/DX = 0.0 ! ! D23 D(6,2,5,10) 115.4681 -DE/DX = 0.0 ! ! D24 D(8,2,5,10) 21.126 -DE/DX = 0.0 ! ! D25 D(1,2,8,7) -49.9215 -DE/DX = 0.0 ! ! D26 D(1,2,8,10) 70.7449 -DE/DX = 0.0 ! ! D27 D(1,2,8,11) -175.155 -DE/DX = 0.0 ! ! D28 D(5,2,8,7) -171.903 -DE/DX = 0.0 ! ! D29 D(5,2,8,10) -51.2366 -DE/DX = 0.0 ! ! D30 D(5,2,8,11) 62.8635 -DE/DX = 0.0 ! ! D31 D(6,2,8,7) 73.0082 -DE/DX = 0.0 ! ! D32 D(6,2,8,10) -166.3253 -DE/DX = 0.0 ! ! D33 D(6,2,8,11) -52.2253 -DE/DX = 0.0 ! ! D34 D(1,4,16,13) 48.1456 -DE/DX = 0.0 ! ! D35 D(2,5,10,8) -48.1466 -DE/DX = 0.0 ! ! D36 D(9,7,8,2) -107.8047 -DE/DX = 0.0 ! ! D37 D(9,7,8,10) 158.5687 -DE/DX = 0.0 ! ! D38 D(9,7,8,11) 6.7424 -DE/DX = 0.0 ! ! D39 D(12,7,8,2) 57.9027 -DE/DX = 0.0 ! ! D40 D(12,7,8,10) -35.724 -DE/DX = 0.0 ! ! D41 D(12,7,8,11) 172.4497 -DE/DX = 0.0 ! ! D42 D(8,7,12,13) -0.0001 -DE/DX = 0.0 ! ! D43 D(8,7,12,14) -165.7595 -DE/DX = 0.0 ! ! D44 D(9,7,12,13) 165.7595 -DE/DX = 0.0 ! ! D45 D(9,7,12,14) 0.0 -DE/DX = 0.0 ! ! D46 D(2,8,10,5) 20.9144 -DE/DX = 0.0 ! ! D47 D(7,8,10,5) 123.5778 -DE/DX = 0.0 ! ! D48 D(11,8,10,5) -83.1944 -DE/DX = 0.0 ! ! D49 D(7,12,13,1) -57.9028 -DE/DX = 0.0 ! ! D50 D(7,12,13,15) -172.4498 -DE/DX = 0.0 ! ! D51 D(7,12,13,16) 35.7245 -DE/DX = 0.0 ! ! D52 D(14,12,13,1) 107.8045 -DE/DX = 0.0 ! ! D53 D(14,12,13,15) -6.7425 -DE/DX = 0.0 ! ! D54 D(14,12,13,16) -158.5682 -DE/DX = 0.0 ! ! D55 D(1,13,16,4) -20.9142 -DE/DX = 0.0 ! ! D56 D(12,13,16,4) -123.5784 -DE/DX = 0.0 ! ! D57 D(15,13,16,4) 83.1944 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532153 -0.688944 -0.227321 2 6 0 1.529926 0.693833 -0.227295 3 1 0 1.457074 -1.219438 -1.156831 4 1 0 2.051296 -1.214706 0.553846 5 1 0 2.047373 1.221237 0.553890 6 1 0 1.453128 1.224117 -1.156783 7 6 0 -1.309693 0.694388 -0.284771 8 6 0 -0.424625 1.414519 0.486427 9 1 0 -1.850751 1.204609 -1.064069 10 1 0 -0.131248 1.061241 1.455187 11 1 0 -0.370209 2.483514 0.372106 12 6 0 -1.307443 -0.698648 -0.284810 13 6 0 -0.420053 -1.415959 0.486349 14 1 0 -1.846851 -1.210571 -1.064136 15 1 0 -0.362186 -2.484767 0.371969 16 1 0 -0.127825 -1.061793 1.455131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382779 0.000000 3 H 1.072869 2.128368 0.000000 4 H 1.075248 2.127094 1.810950 0.000000 5 H 2.127096 1.075248 3.038406 2.435946 0.000000 6 H 2.128368 1.072869 2.443558 3.038407 1.810950 7 C 3.161170 2.840200 3.475373 3.955271 3.500116 8 C 2.960232 2.202057 3.630264 3.612140 2.480460 9 H 3.966073 3.519952 4.101990 4.867927 4.220598 10 H 2.942938 2.392745 3.814040 3.279611 2.363117 11 H 3.747371 2.678199 4.403234 4.424200 2.733330 12 C 2.840194 3.161167 2.945199 3.500113 3.955271 13 C 2.202040 2.960224 2.502452 2.480448 3.612140 14 H 3.519946 3.966066 3.305237 4.220597 4.867924 15 H 2.678180 3.747359 2.692210 2.733318 4.424199 16 H 2.392736 2.942943 3.059265 2.363105 3.279626 6 7 8 9 10 6 H 0.000000 7 C 2.945199 0.000000 8 C 2.502469 1.377200 0.000000 9 H 3.305238 1.077207 2.117059 0.000000 10 H 3.059275 2.133252 1.072087 3.053506 0.000000 11 H 2.692238 2.124874 1.076467 2.426975 1.803614 12 C 3.475359 1.393039 2.416537 2.127162 2.740116 13 C 3.630247 2.416537 2.830481 3.364234 2.675552 14 H 4.101970 2.127162 3.364234 2.415183 3.801502 15 H 4.403212 3.381731 3.901465 4.229602 3.714952 16 H 3.814039 2.740118 2.675556 3.801503 2.123037 11 12 13 14 15 11 H 0.000000 12 C 3.381731 0.000000 13 C 3.901465 1.377201 0.000000 14 H 4.229602 1.077207 2.117060 0.000000 15 H 4.968288 2.124874 1.076468 2.426975 0.000000 16 H 3.714956 2.133253 1.072086 3.053505 1.803613 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 -1.532681 0.691367 -0.228092 2 6 0 -1.532661 -0.691412 -0.228103 3 1 0 -1.456432 1.221765 -1.157561 4 1 0 -2.051255 1.217937 0.552909 5 1 0 -2.051222 -1.218010 0.552888 6 1 0 -1.456387 -1.221793 -1.157579 7 6 0 1.306972 -0.696499 -0.284591 8 6 0 0.420488 -1.415236 0.486280 9 1 0 1.847487 -1.207563 -1.063715 10 1 0 0.127338 -1.061517 1.454946 11 1 0 0.364405 -2.484140 0.371911 12 6 0 1.306947 0.696539 -0.284593 13 6 0 0.420435 1.415245 0.486276 14 1 0 1.847443 1.207621 -1.063718 15 1 0 0.364314 2.484148 0.371905 16 1 0 0.127305 1.061521 1.454947 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4410411 3.5970778 2.3357478 ********************************************************************** 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 -- -11.23003 -11.23000 -11.22310 -11.22185 -11.21337 Alpha occ. eigenvalues -- -11.21220 -1.09226 -1.01123 -0.97435 -0.84738 Alpha occ. eigenvalues -- -0.79360 -0.71190 -0.66752 -0.63499 -0.58984 Alpha occ. eigenvalues -- -0.56482 -0.56184 -0.51608 -0.50094 -0.48401 Alpha occ. eigenvalues -- -0.47226 -0.30030 -0.29615 Alpha virt. eigenvalues -- 0.13917 0.16532 0.23871 0.25716 0.29471 Alpha virt. eigenvalues -- 0.29535 0.30227 0.31744 0.33079 0.35450 Alpha virt. eigenvalues -- 0.36045 0.39367 0.42303 0.46329 0.49413 Alpha virt. eigenvalues -- 0.53906 0.61427 0.65568 0.69925 0.71590 Alpha virt. eigenvalues -- 0.77646 0.79162 0.80232 0.83112 0.86888 Alpha virt. eigenvalues -- 0.87492 0.89982 0.91133 0.93557 1.00474 Alpha virt. eigenvalues -- 1.02782 1.07857 1.12348 1.13522 1.14204 Alpha virt. eigenvalues -- 1.16273 1.16456 1.17900 1.22479 1.23136 Alpha virt. eigenvalues -- 1.23486 1.26128 1.26849 1.30476 1.33271 Alpha virt. eigenvalues -- 1.37965 1.41638 1.49725 1.54231 1.65884 Alpha virt. eigenvalues -- 1.67096 1.77443 1.81458 1.90515 1.90896 Alpha virt. eigenvalues -- 2.03749 2.07380 2.11250 2.23679 2.25855 Alpha virt. eigenvalues -- 2.28800 2.30954 2.34149 2.37629 2.38947 Alpha virt. eigenvalues -- 2.42310 2.48524 2.53198 2.53744 2.58945 Alpha virt. eigenvalues -- 2.61376 2.61911 2.78154 2.89980 2.93518 Alpha virt. eigenvalues -- 2.96613 2.96945 3.04221 3.06675 3.25215 Alpha virt. eigenvalues -- 3.44421 4.56153 4.67643 4.70943 4.72742 Alpha virt. eigenvalues -- 4.86856 4.97598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135850 0.521327 0.401449 0.398313 -0.041006 -0.037008 2 C 0.521327 5.135848 -0.037008 -0.041006 0.398313 0.401449 3 H 0.401449 -0.037008 0.490389 -0.029196 0.002886 -0.003915 4 H 0.398313 -0.041006 -0.029196 0.505661 -0.003873 0.002886 5 H -0.041006 0.398313 0.002886 -0.003873 0.505660 -0.029196 6 H -0.037008 0.401449 -0.003915 0.002886 -0.029196 0.490389 7 C -0.029578 -0.024950 0.001383 0.000384 0.000881 -0.004658 8 C -0.020873 0.103102 0.000988 0.001366 -0.014283 -0.012152 9 H -0.000060 0.000627 0.000011 0.000003 -0.000028 0.000134 10 H -0.006416 -0.022602 0.000021 0.000374 -0.002690 0.001024 11 H 0.000758 -0.006157 -0.000027 -0.000023 -0.000063 -0.000408 12 C -0.024951 -0.029579 -0.004658 0.000881 0.000384 0.001383 13 C 0.103102 -0.020873 -0.012153 -0.014284 0.001366 0.000988 14 H 0.000627 -0.000060 0.000134 -0.000028 0.000003 0.000011 15 H -0.006158 0.000758 -0.000408 -0.000063 -0.000023 -0.000027 16 H -0.022603 -0.006416 0.001024 -0.002690 0.000374 0.000021 7 8 9 10 11 12 1 C -0.029578 -0.020873 -0.000060 -0.006416 0.000758 -0.024951 2 C -0.024950 0.103102 0.000627 -0.022602 -0.006157 -0.029579 3 H 0.001383 0.000988 0.000011 0.000021 -0.000027 -0.004658 4 H 0.000384 0.001366 0.000003 0.000374 -0.000023 0.000881 5 H 0.000881 -0.014283 -0.000028 -0.002690 -0.000063 0.000384 6 H -0.004658 -0.012152 0.000134 0.001024 -0.000408 0.001383 7 C 4.895485 0.546848 0.397994 -0.042138 -0.034833 0.543219 8 C 0.546848 5.130506 -0.042140 0.403951 0.390982 -0.059267 9 H 0.397994 -0.042140 0.505751 0.003034 -0.003747 -0.039305 10 H -0.042138 0.403951 0.003034 0.499287 -0.029703 -0.002451 11 H -0.034833 0.390982 -0.003747 -0.029703 0.499136 0.003432 12 C 0.543219 -0.059267 -0.039305 -0.002451 0.003432 4.895488 13 C -0.059267 -0.035433 0.003524 0.000487 0.000496 0.546847 14 H -0.039305 0.003524 -0.003250 0.000016 -0.000103 0.397995 15 H 0.003432 0.000496 -0.000103 -0.000050 -0.000002 -0.034833 16 H -0.002451 0.000487 0.000016 0.002755 -0.000050 -0.042138 13 14 15 16 1 C 0.103102 0.000627 -0.006158 -0.022603 2 C -0.020873 -0.000060 0.000758 -0.006416 3 H -0.012153 0.000134 -0.000408 0.001024 4 H -0.014284 -0.000028 -0.000063 -0.002690 5 H 0.001366 0.000003 -0.000023 0.000374 6 H 0.000988 0.000011 -0.000027 0.000021 7 C -0.059267 -0.039305 0.003432 -0.002451 8 C -0.035433 0.003524 0.000496 0.000487 9 H 0.003524 -0.003250 -0.000103 0.000016 10 H 0.000487 0.000016 -0.000050 0.002755 11 H 0.000496 -0.000103 -0.000002 -0.000050 12 C 0.546847 0.397995 -0.034833 -0.042138 13 C 5.130509 -0.042140 0.390982 0.403951 14 H -0.042140 0.505751 -0.003747 0.003034 15 H 0.390982 -0.003747 0.499137 -0.029703 16 H 0.403951 0.003034 -0.029703 0.499287 Mulliken charges: 1 1 C -0.372774 2 C -0.372773 3 H 0.189079 4 H 0.181294 5 H 0.181294 6 H 0.189079 7 C -0.152447 8 C -0.398103 9 H 0.177538 10 H 0.195100 11 H 0.180311 12 C -0.152447 13 C -0.398103 14 H 0.177538 15 H 0.180312 16 H 0.195101 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002401 2 C -0.002400 7 C 0.025091 8 C -0.022691 12 C 0.025091 13 C -0.022690 Electronic spatial extent (au): = 599.9982 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5040 Y= 0.0000 Z= 0.0492 Tot= 0.5064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7034 YY= -35.8476 ZZ= -37.1063 XY= -0.0001 XZ= -2.8666 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4843 YY= 2.3715 ZZ= 1.1128 XY= -0.0001 XZ= -2.8666 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1574 YYY= -0.0001 ZZZ= 0.3673 XYY= -1.3978 XXY= 0.0000 XXZ= -2.2261 XZZ= -1.1980 YZZ= 0.0000 YYZ= -1.2625 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.9592 YYYY= -306.7800 ZZZZ= -100.8535 XXXY= -0.0005 XXXZ= -18.7322 YYYX= -0.0005 YYYZ= -0.0003 ZZZX= -3.5039 ZZZY= 0.0000 XXYY= -120.0198 XXZZ= -80.9234 YYZZ= -70.5823 XXYZ= -0.0001 YYXZ= -4.8979 ZZXY= 0.0000 N-N= 2.269150761086D+02 E-N=-9.956252676599D+02 KE= 2.327359771950D+02 1\1\GINC-CX1-15-34-1\FTS\RHF\6-31G(d)\C6H10\SCAN-USER-1\13-Feb-2014\0\ \# opt=(calcfc,ts,noeigen) freq hf/6-31g(d) geom=connectivity\\Title C ard Required\\0,1\C,1.5321526811,-0.6889444773,-0.2273209212\C,1.52992 56036,0.6938327985,-0.227294872\H,1.4570740966,-1.2194378927,-1.156830 8266\H,2.0512958588,-1.214706248,0.5538464746\H,2.0473732241,1.2212368 062,0.5538904585\H,1.453128341,1.2241171174,-1.1567834257\C,-1.3096925 625,0.6943883926,-0.2847710307\C,-0.4246249534,1.4145185778,0.48642710 22\H,-1.8507514345,1.2046092515,-1.0640693788\H,-0.1312479323,1.061241 4386,1.4551865495\H,-0.3702086796,2.4835142826,0.372106366\C,-1.307443 2719,-0.6986484387,-0.2848095062\C,-0.4200528711,-1.4159590432,0.48634 87685\H,-1.8468514077,-1.2105709341,-1.0641362081\H,-0.3621858596,-2.4 847673342,0.3719685996\H,-0.1278248327,-1.0617932968,1.4551308504\\Ver sion=ES64L-G09RevD.01\State=1-A\HF=-232.8796056\RMSD=2.838e-09\RMSF=6. 226e-06\Dipole=0.1982763,0.0003176,0.0194226\Quadrupole=-2.5919447,1.7 631114,0.8288333,-0.0070895,2.1300656,0.0034629\PG=C01 [X(C6H10)]\\@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 1 minutes 51.3 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 19:46:43 2014. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/6-31G(d) Freq ----------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5321526811,-0.6889444773,-0.2273209212 C,0,1.5299256036,0.6938327985,-0.227294872 H,0,1.4570740966,-1.2194378927,-1.1568308266 H,0,2.0512958588,-1.214706248,0.5538464746 H,0,2.0473732241,1.2212368062,0.5538904585 H,0,1.453128341,1.2241171174,-1.1567834257 C,0,-1.3096925625,0.6943883926,-0.2847710307 C,0,-0.4246249534,1.4145185778,0.4864271022 H,0,-1.8507514345,1.2046092515,-1.0640693788 H,0,-0.1312479323,1.0612414386,1.4551865495 H,0,-0.3702086796,2.4835142826,0.372106366 C,0,-1.3074432719,-0.6986484387,-0.2848095062 C,0,-0.4200528711,-1.4159590432,0.4863487685 H,0,-1.8468514077,-1.2105709341,-1.0641362081 H,0,-0.3621858596,-2.4847673342,0.3719685996 H,0,-0.1278248327,-1.0617932968,1.4551308504 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0729 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0752 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.202 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0752 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0729 calculate D2E/DX2 analytically ! ! R7 R(2,8) 2.2021 calculate D2E/DX2 analytically ! ! R8 R(4,16) 2.3631 calculate D2E/DX2 analytically ! ! R9 R(5,10) 2.3631 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.3772 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0772 calculate D2E/DX2 analytically ! ! R12 R(7,12) 1.393 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0721 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.0765 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.3772 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0772 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0765 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.0721 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.6279 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.3229 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.1911 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 114.9251 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 93.1815 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 91.7847 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 119.3231 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 119.6279 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 109.1907 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 114.9252 calculate D2E/DX2 analytically ! ! A11 A(5,2,8) 91.7846 calculate D2E/DX2 analytically ! ! A12 A(6,2,8) 93.1817 calculate D2E/DX2 analytically ! ! A13 A(1,4,16) 78.4761 calculate D2E/DX2 analytically ! ! A14 A(2,5,10) 78.476 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 118.7007 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 121.4579 calculate D2E/DX2 analytically ! ! A17 A(9,7,12) 118.323 calculate D2E/DX2 analytically ! ! A18 A(2,8,7) 102.5796 calculate D2E/DX2 analytically ! ! A19 A(2,8,10) 86.683 calculate D2E/DX2 analytically ! ! A20 A(2,8,11) 104.2242 calculate D2E/DX2 analytically ! ! A21 A(7,8,10) 120.6347 calculate D2E/DX2 analytically ! ! A22 A(7,8,11) 119.4907 calculate D2E/DX2 analytically ! ! A23 A(10,8,11) 114.1651 calculate D2E/DX2 analytically ! ! A24 A(5,10,8) 83.4156 calculate D2E/DX2 analytically ! ! A25 A(7,12,13) 121.4578 calculate D2E/DX2 analytically ! ! A26 A(7,12,14) 118.323 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 118.7007 calculate D2E/DX2 analytically ! ! A28 A(1,13,12) 102.58 calculate D2E/DX2 analytically ! ! A29 A(1,13,15) 104.2239 calculate D2E/DX2 analytically ! ! A30 A(1,13,16) 86.6833 calculate D2E/DX2 analytically ! ! A31 A(12,13,15) 119.4906 calculate D2E/DX2 analytically ! ! A32 A(12,13,16) 120.6347 calculate D2E/DX2 analytically ! ! A33 A(15,13,16) 114.165 calculate D2E/DX2 analytically ! ! A34 A(4,16,13) 83.4156 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -151.1067 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0006 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,8) 105.4005 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) 151.1074 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,8) -103.4927 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,5) 103.4933 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,6) -105.3994 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,8) 0.0005 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,16) 92.1223 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,16) -115.4679 calculate D2E/DX2 analytically ! ! D12 D(13,1,4,16) -21.1258 calculate D2E/DX2 analytically ! ! D13 D(2,1,13,12) 49.9206 calculate D2E/DX2 analytically ! ! D14 D(2,1,13,15) 175.1541 calculate D2E/DX2 analytically ! ! D15 D(2,1,13,16) -70.7459 calculate D2E/DX2 analytically ! ! D16 D(3,1,13,12) -73.0091 calculate D2E/DX2 analytically ! ! D17 D(3,1,13,15) 52.2244 calculate D2E/DX2 analytically ! ! D18 D(3,1,13,16) 166.3244 calculate D2E/DX2 analytically ! ! D19 D(4,1,13,12) 171.9021 calculate D2E/DX2 analytically ! ! D20 D(4,1,13,15) -62.8644 calculate D2E/DX2 analytically ! ! D21 D(4,1,13,16) 51.2356 calculate D2E/DX2 analytically ! ! D22 D(1,2,5,10) -92.1215 calculate D2E/DX2 analytically ! ! D23 D(6,2,5,10) 115.4681 calculate D2E/DX2 analytically ! ! D24 D(8,2,5,10) 21.126 calculate D2E/DX2 analytically ! ! D25 D(1,2,8,7) -49.9215 calculate D2E/DX2 analytically ! ! D26 D(1,2,8,10) 70.7449 calculate D2E/DX2 analytically ! ! D27 D(1,2,8,11) -175.155 calculate D2E/DX2 analytically ! ! D28 D(5,2,8,7) -171.903 calculate D2E/DX2 analytically ! ! D29 D(5,2,8,10) -51.2366 calculate D2E/DX2 analytically ! ! D30 D(5,2,8,11) 62.8635 calculate D2E/DX2 analytically ! ! D31 D(6,2,8,7) 73.0082 calculate D2E/DX2 analytically ! ! D32 D(6,2,8,10) -166.3253 calculate D2E/DX2 analytically ! ! D33 D(6,2,8,11) -52.2253 calculate D2E/DX2 analytically ! ! D34 D(1,4,16,13) 48.1456 calculate D2E/DX2 analytically ! ! D35 D(2,5,10,8) -48.1466 calculate D2E/DX2 analytically ! ! D36 D(9,7,8,2) -107.8047 calculate D2E/DX2 analytically ! ! D37 D(9,7,8,10) 158.5687 calculate D2E/DX2 analytically ! ! D38 D(9,7,8,11) 6.7424 calculate D2E/DX2 analytically ! ! D39 D(12,7,8,2) 57.9027 calculate D2E/DX2 analytically ! ! D40 D(12,7,8,10) -35.724 calculate D2E/DX2 analytically ! ! D41 D(12,7,8,11) 172.4497 calculate D2E/DX2 analytically ! ! D42 D(8,7,12,13) -0.0001 calculate D2E/DX2 analytically ! ! D43 D(8,7,12,14) -165.7595 calculate D2E/DX2 analytically ! ! D44 D(9,7,12,13) 165.7595 calculate D2E/DX2 analytically ! ! D45 D(9,7,12,14) 0.0 calculate D2E/DX2 analytically ! ! D46 D(2,8,10,5) 20.9144 calculate D2E/DX2 analytically ! ! D47 D(7,8,10,5) 123.5778 calculate D2E/DX2 analytically ! ! D48 D(11,8,10,5) -83.1944 calculate D2E/DX2 analytically ! ! D49 D(7,12,13,1) -57.9028 calculate D2E/DX2 analytically ! ! D50 D(7,12,13,15) -172.4498 calculate D2E/DX2 analytically ! ! D51 D(7,12,13,16) 35.7245 calculate D2E/DX2 analytically ! ! D52 D(14,12,13,1) 107.8045 calculate D2E/DX2 analytically ! ! D53 D(14,12,13,15) -6.7425 calculate D2E/DX2 analytically ! ! D54 D(14,12,13,16) -158.5682 calculate D2E/DX2 analytically ! ! D55 D(1,13,16,4) -20.9142 calculate D2E/DX2 analytically ! ! D56 D(12,13,16,4) -123.5784 calculate D2E/DX2 analytically ! ! D57 D(15,13,16,4) 83.1944 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 1.532153 -0.688944 -0.227321 2 6 0 1.529926 0.693833 -0.227295 3 1 0 1.457074 -1.219438 -1.156831 4 1 0 2.051296 -1.214706 0.553846 5 1 0 2.047373 1.221237 0.553890 6 1 0 1.453128 1.224117 -1.156783 7 6 0 -1.309693 0.694388 -0.284771 8 6 0 -0.424625 1.414519 0.486427 9 1 0 -1.850751 1.204609 -1.064069 10 1 0 -0.131248 1.061241 1.455187 11 1 0 -0.370209 2.483514 0.372106 12 6 0 -1.307443 -0.698648 -0.284810 13 6 0 -0.420053 -1.415959 0.486349 14 1 0 -1.846851 -1.210571 -1.064136 15 1 0 -0.362186 -2.484767 0.371969 16 1 0 -0.127825 -1.061793 1.455131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382779 0.000000 3 H 1.072869 2.128368 0.000000 4 H 1.075248 2.127094 1.810950 0.000000 5 H 2.127096 1.075248 3.038406 2.435946 0.000000 6 H 2.128368 1.072869 2.443558 3.038407 1.810950 7 C 3.161170 2.840200 3.475373 3.955271 3.500116 8 C 2.960232 2.202057 3.630264 3.612140 2.480460 9 H 3.966073 3.519952 4.101990 4.867927 4.220598 10 H 2.942938 2.392745 3.814040 3.279611 2.363117 11 H 3.747371 2.678199 4.403234 4.424200 2.733330 12 C 2.840194 3.161167 2.945199 3.500113 3.955271 13 C 2.202040 2.960224 2.502452 2.480448 3.612140 14 H 3.519946 3.966066 3.305237 4.220597 4.867924 15 H 2.678180 3.747359 2.692210 2.733318 4.424199 16 H 2.392736 2.942943 3.059265 2.363105 3.279626 6 7 8 9 10 6 H 0.000000 7 C 2.945199 0.000000 8 C 2.502469 1.377200 0.000000 9 H 3.305238 1.077207 2.117059 0.000000 10 H 3.059275 2.133252 1.072087 3.053506 0.000000 11 H 2.692238 2.124874 1.076467 2.426975 1.803614 12 C 3.475359 1.393039 2.416537 2.127162 2.740116 13 C 3.630247 2.416537 2.830481 3.364234 2.675552 14 H 4.101970 2.127162 3.364234 2.415183 3.801502 15 H 4.403212 3.381731 3.901465 4.229602 3.714952 16 H 3.814039 2.740118 2.675556 3.801503 2.123037 11 12 13 14 15 11 H 0.000000 12 C 3.381731 0.000000 13 C 3.901465 1.377201 0.000000 14 H 4.229602 1.077207 2.117060 0.000000 15 H 4.968288 2.124874 1.076468 2.426975 0.000000 16 H 3.714956 2.133253 1.072086 3.053505 1.803613 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 -1.532681 0.691367 -0.228092 2 6 0 -1.532661 -0.691412 -0.228103 3 1 0 -1.456432 1.221765 -1.157561 4 1 0 -2.051255 1.217937 0.552909 5 1 0 -2.051222 -1.218010 0.552888 6 1 0 -1.456387 -1.221793 -1.157579 7 6 0 1.306972 -0.696499 -0.284591 8 6 0 0.420488 -1.415236 0.486280 9 1 0 1.847487 -1.207563 -1.063715 10 1 0 0.127338 -1.061517 1.454946 11 1 0 0.364405 -2.484140 0.371911 12 6 0 1.306947 0.696539 -0.284593 13 6 0 0.420435 1.415245 0.486276 14 1 0 1.847443 1.207621 -1.063718 15 1 0 0.364314 2.484148 0.371905 16 1 0 0.127305 1.061521 1.454947 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4410411 3.5970778 2.3357478 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 226.9150761086 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.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=19589935. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -232.879605593 A.U. after 1 cycles NFock= 1 Conv=0.72D-09 -V/T= 2.0006 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 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=19559801. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 6.67D-14 3.33D-08 XBig12= 3.17D+01 3.52D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 6.67D-14 3.33D-08 XBig12= 3.22D+00 4.84D-01. 3 vectors produced by pass 2 Test12= 6.67D-14 3.33D-08 XBig12= 2.60D-01 1.64D-01. 3 vectors produced by pass 3 Test12= 6.67D-14 3.33D-08 XBig12= 6.62D-03 3.14D-02. 3 vectors produced by pass 4 Test12= 6.67D-14 3.33D-08 XBig12= 4.22D-04 1.14D-02. 3 vectors produced by pass 5 Test12= 6.67D-14 3.33D-08 XBig12= 2.53D-05 1.70D-03. 3 vectors produced by pass 6 Test12= 6.67D-14 3.33D-08 XBig12= 2.62D-06 5.84D-04. 3 vectors produced by pass 7 Test12= 6.67D-14 3.33D-08 XBig12= 1.94D-07 1.09D-04. 3 vectors produced by pass 8 Test12= 6.67D-14 3.33D-08 XBig12= 4.33D-09 1.81D-05. 3 vectors produced by pass 9 Test12= 6.67D-14 3.33D-08 XBig12= 1.19D-10 2.93D-06. 3 vectors produced by pass 10 Test12= 6.67D-14 3.33D-08 XBig12= 3.53D-12 3.36D-07. 2 vectors produced by pass 11 Test12= 6.67D-14 3.33D-08 XBig12= 2.16D-13 1.12D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 35 with 3 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 6105 ScalPx= 1.73D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19560169. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 5.50D-02 8.56D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.01D-03 9.99D-03. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.70D-05 1.14D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.68D-07 8.41D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.05D-10 6.15D-06. 45 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.15D-12 4.35D-07. 36 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D-14 3.77D-08. InvSVY: IOpt=1 It= 1 EMax= 2.36D-16 Solved reduced A of dimension 306 with 51 vectors. Isotropic polarizability for W= 0.000000 66.50 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 -- -11.23003 -11.23000 -11.22310 -11.22185 -11.21337 Alpha occ. eigenvalues -- -11.21220 -1.09226 -1.01123 -0.97435 -0.84738 Alpha occ. eigenvalues -- -0.79360 -0.71190 -0.66752 -0.63499 -0.58984 Alpha occ. eigenvalues -- -0.56482 -0.56184 -0.51608 -0.50094 -0.48401 Alpha occ. eigenvalues -- -0.47226 -0.30030 -0.29615 Alpha virt. eigenvalues -- 0.13917 0.16532 0.23871 0.25716 0.29471 Alpha virt. eigenvalues -- 0.29535 0.30227 0.31744 0.33079 0.35450 Alpha virt. eigenvalues -- 0.36045 0.39367 0.42303 0.46329 0.49413 Alpha virt. eigenvalues -- 0.53906 0.61427 0.65568 0.69925 0.71590 Alpha virt. eigenvalues -- 0.77646 0.79162 0.80232 0.83112 0.86888 Alpha virt. eigenvalues -- 0.87492 0.89982 0.91133 0.93557 1.00474 Alpha virt. eigenvalues -- 1.02782 1.07857 1.12348 1.13522 1.14204 Alpha virt. eigenvalues -- 1.16273 1.16456 1.17900 1.22479 1.23136 Alpha virt. eigenvalues -- 1.23486 1.26128 1.26849 1.30476 1.33271 Alpha virt. eigenvalues -- 1.37965 1.41638 1.49725 1.54231 1.65884 Alpha virt. eigenvalues -- 1.67096 1.77443 1.81458 1.90515 1.90896 Alpha virt. eigenvalues -- 2.03749 2.07380 2.11250 2.23679 2.25855 Alpha virt. eigenvalues -- 2.28800 2.30954 2.34149 2.37629 2.38947 Alpha virt. eigenvalues -- 2.42310 2.48524 2.53198 2.53744 2.58945 Alpha virt. eigenvalues -- 2.61376 2.61911 2.78154 2.89980 2.93518 Alpha virt. eigenvalues -- 2.96613 2.96945 3.04221 3.06675 3.25215 Alpha virt. eigenvalues -- 3.44421 4.56153 4.67643 4.70943 4.72742 Alpha virt. eigenvalues -- 4.86856 4.97598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135850 0.521327 0.401449 0.398313 -0.041006 -0.037008 2 C 0.521327 5.135848 -0.037008 -0.041006 0.398313 0.401449 3 H 0.401449 -0.037008 0.490389 -0.029196 0.002886 -0.003915 4 H 0.398313 -0.041006 -0.029196 0.505661 -0.003873 0.002886 5 H -0.041006 0.398313 0.002886 -0.003873 0.505660 -0.029196 6 H -0.037008 0.401449 -0.003915 0.002886 -0.029196 0.490389 7 C -0.029578 -0.024950 0.001383 0.000384 0.000881 -0.004658 8 C -0.020873 0.103102 0.000988 0.001366 -0.014283 -0.012152 9 H -0.000060 0.000627 0.000011 0.000003 -0.000028 0.000134 10 H -0.006416 -0.022602 0.000021 0.000374 -0.002690 0.001024 11 H 0.000758 -0.006157 -0.000027 -0.000023 -0.000063 -0.000408 12 C -0.024951 -0.029579 -0.004658 0.000881 0.000384 0.001383 13 C 0.103102 -0.020873 -0.012153 -0.014284 0.001366 0.000988 14 H 0.000627 -0.000060 0.000134 -0.000028 0.000003 0.000011 15 H -0.006158 0.000758 -0.000408 -0.000063 -0.000023 -0.000027 16 H -0.022603 -0.006416 0.001024 -0.002690 0.000374 0.000021 7 8 9 10 11 12 1 C -0.029578 -0.020873 -0.000060 -0.006416 0.000758 -0.024951 2 C -0.024950 0.103102 0.000627 -0.022602 -0.006157 -0.029579 3 H 0.001383 0.000988 0.000011 0.000021 -0.000027 -0.004658 4 H 0.000384 0.001366 0.000003 0.000374 -0.000023 0.000881 5 H 0.000881 -0.014283 -0.000028 -0.002690 -0.000063 0.000384 6 H -0.004658 -0.012152 0.000134 0.001024 -0.000408 0.001383 7 C 4.895485 0.546848 0.397994 -0.042138 -0.034833 0.543219 8 C 0.546848 5.130506 -0.042140 0.403951 0.390982 -0.059267 9 H 0.397994 -0.042140 0.505751 0.003034 -0.003747 -0.039305 10 H -0.042138 0.403951 0.003034 0.499287 -0.029703 -0.002451 11 H -0.034833 0.390982 -0.003747 -0.029703 0.499136 0.003432 12 C 0.543219 -0.059267 -0.039305 -0.002451 0.003432 4.895488 13 C -0.059267 -0.035433 0.003524 0.000487 0.000496 0.546847 14 H -0.039305 0.003524 -0.003250 0.000016 -0.000103 0.397995 15 H 0.003432 0.000496 -0.000103 -0.000050 -0.000002 -0.034833 16 H -0.002451 0.000487 0.000016 0.002755 -0.000050 -0.042138 13 14 15 16 1 C 0.103102 0.000627 -0.006158 -0.022603 2 C -0.020873 -0.000060 0.000758 -0.006416 3 H -0.012153 0.000134 -0.000408 0.001024 4 H -0.014284 -0.000028 -0.000063 -0.002690 5 H 0.001366 0.000003 -0.000023 0.000374 6 H 0.000988 0.000011 -0.000027 0.000021 7 C -0.059267 -0.039305 0.003432 -0.002451 8 C -0.035433 0.003524 0.000496 0.000487 9 H 0.003524 -0.003250 -0.000103 0.000016 10 H 0.000487 0.000016 -0.000050 0.002755 11 H 0.000496 -0.000103 -0.000002 -0.000050 12 C 0.546847 0.397995 -0.034833 -0.042138 13 C 5.130509 -0.042140 0.390982 0.403951 14 H -0.042140 0.505751 -0.003747 0.003034 15 H 0.390982 -0.003747 0.499137 -0.029703 16 H 0.403951 0.003034 -0.029703 0.499287 Mulliken charges: 1 1 C -0.372774 2 C -0.372773 3 H 0.189079 4 H 0.181294 5 H 0.181294 6 H 0.189079 7 C -0.152447 8 C -0.398103 9 H 0.177538 10 H 0.195100 11 H 0.180311 12 C -0.152447 13 C -0.398103 14 H 0.177538 15 H 0.180312 16 H 0.195101 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002401 2 C -0.002400 7 C 0.025091 8 C -0.022691 12 C 0.025091 13 C -0.022690 APT charges: 1 1 C -0.005404 2 C -0.005401 3 H -0.012366 4 H 0.000761 5 H 0.000761 6 H -0.012367 7 C -0.084108 8 C 0.104559 9 H 0.008707 10 H -0.008363 11 H -0.003786 12 C -0.084116 13 C 0.104564 14 H 0.008708 15 H -0.003786 16 H -0.008363 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017009 2 C -0.017007 7 C -0.075401 8 C 0.092410 12 C -0.075408 13 C 0.092415 Electronic spatial extent (au): = 599.9982 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5040 Y= 0.0000 Z= 0.0492 Tot= 0.5064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7034 YY= -35.8476 ZZ= -37.1063 XY= -0.0001 XZ= -2.8666 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4843 YY= 2.3715 ZZ= 1.1128 XY= -0.0001 XZ= -2.8666 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1574 YYY= -0.0001 ZZZ= 0.3673 XYY= -1.3978 XXY= 0.0000 XXZ= -2.2261 XZZ= -1.1980 YZZ= 0.0000 YYZ= -1.2625 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -422.9592 YYYY= -306.7800 ZZZZ= -100.8535 XXXY= -0.0005 XXXZ= -18.7322 YYYX= -0.0005 YYYZ= -0.0003 ZZZX= -3.5039 ZZZY= 0.0000 XXYY= -120.0198 XXZZ= -80.9234 YYZZ= -70.5823 XXYZ= -0.0001 YYXZ= -4.8979 ZZXY= 0.0000 N-N= 2.269150761086D+02 E-N=-9.956252680020D+02 KE= 2.327359773240D+02 Exact polarizability: 73.579 0.000 77.145 -5.734 0.000 48.771 Approx polarizability: 72.907 0.000 75.510 -5.586 0.000 46.850 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 --- -902.6197 -2.2891 -2.1349 -0.0009 -0.0006 0.0008 Low frequencies --- 1.5128 161.5976 262.5019 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.6674470 2.7979105 0.9222552 Diagonal vibrational hyperpolarizability: -41.9821518 0.0001571 3.9083353 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 -- -902.6197 161.5976 262.5019 Red. masses -- 6.3748 2.0333 4.3773 Frc consts -- 3.0600 0.0313 0.1777 IR Inten -- 7.0169 0.6980 0.8586 Raman Activ -- 173.0165 0.1055 5.4521 Depolar (P) -- 0.4703 0.7500 0.7500 Depolar (U) -- 0.6397 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 0.14 0.10 -0.07 -0.03 0.17 0.07 0.18 0.09 2 6 0.30 -0.14 0.10 0.07 -0.03 -0.17 -0.07 0.18 -0.09 3 1 -0.22 -0.03 -0.05 -0.21 0.22 0.30 -0.04 0.27 0.13 4 1 -0.22 -0.05 -0.11 -0.04 -0.28 0.36 0.06 0.09 0.14 5 1 -0.22 0.05 -0.11 0.04 -0.28 -0.36 -0.06 0.09 -0.14 6 1 -0.22 0.03 -0.05 0.21 0.22 -0.30 0.04 0.27 -0.13 7 6 0.03 0.10 -0.04 -0.01 -0.02 0.05 0.11 -0.05 0.06 8 6 -0.32 0.08 -0.07 -0.06 0.05 0.06 0.24 -0.14 0.10 9 1 0.13 0.01 0.09 -0.01 -0.09 0.09 0.22 -0.03 0.12 10 1 0.26 -0.09 0.18 -0.10 0.12 0.02 0.05 -0.10 0.02 11 1 -0.08 0.05 0.00 -0.06 0.04 0.14 0.33 -0.15 0.12 12 6 0.03 -0.10 -0.04 0.01 -0.02 -0.05 -0.11 -0.05 -0.06 13 6 -0.32 -0.08 -0.07 0.06 0.05 -0.06 -0.24 -0.14 -0.10 14 1 0.13 -0.01 0.09 0.01 -0.09 -0.09 -0.22 -0.03 -0.12 15 1 -0.08 -0.05 0.00 0.06 0.04 -0.14 -0.33 -0.15 -0.12 16 1 0.26 0.09 0.18 0.10 0.12 -0.02 -0.05 -0.10 -0.02 4 5 6 A A A Frequencies -- 319.4815 415.4443 464.6445 Red. masses -- 2.6877 2.5745 2.8367 Frc consts -- 0.1616 0.2618 0.3608 IR Inten -- 0.4494 0.2507 2.8294 Raman Activ -- 9.2462 8.5307 8.5774 Depolar (P) -- 0.5750 0.7269 0.7500 Depolar (U) -- 0.7301 0.8418 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.07 -0.09 0.00 -0.01 0.24 -0.09 0.07 2 6 -0.11 0.00 0.07 -0.09 0.00 -0.01 -0.24 -0.09 -0.07 3 1 -0.27 -0.01 0.05 -0.11 0.01 -0.01 0.35 -0.08 0.09 4 1 0.02 0.00 0.15 -0.04 0.01 0.02 0.30 -0.02 0.05 5 1 0.02 0.00 0.15 -0.04 -0.01 0.02 -0.30 -0.02 -0.05 6 1 -0.27 0.01 0.05 -0.11 -0.01 -0.01 -0.35 -0.08 -0.09 7 6 0.15 0.00 0.09 0.10 0.00 -0.05 0.03 0.06 0.06 8 6 -0.04 -0.05 -0.16 -0.01 0.22 0.03 -0.04 0.03 -0.03 9 1 0.36 0.03 0.22 0.16 -0.12 0.08 0.16 0.02 0.18 10 1 -0.13 -0.16 -0.15 0.00 0.47 -0.06 -0.29 0.07 -0.12 11 1 -0.02 -0.04 -0.28 -0.04 0.19 0.33 0.14 0.01 0.06 12 6 0.15 0.00 0.09 0.10 0.00 -0.05 -0.03 0.06 -0.06 13 6 -0.04 0.05 -0.16 -0.01 -0.22 0.03 0.04 0.03 0.03 14 1 0.36 -0.03 0.22 0.16 0.12 0.08 -0.16 0.02 -0.18 15 1 -0.02 0.04 -0.28 -0.04 -0.19 0.33 -0.14 0.01 -0.06 16 1 -0.13 0.16 -0.15 0.00 -0.47 -0.06 0.29 0.07 0.12 7 8 9 A A A Frequencies -- 549.0498 639.8195 715.7272 Red. masses -- 2.6032 2.0584 1.1203 Frc consts -- 0.4624 0.4965 0.3381 IR Inten -- 1.6358 0.0752 3.4156 Raman Activ -- 5.6058 1.3800 13.9484 Depolar (P) -- 0.7500 0.7500 0.4808 Depolar (U) -- 0.8571 0.8571 0.6494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 -0.05 0.00 0.00 0.00 0.04 -0.01 -0.04 2 6 0.10 0.03 0.05 0.00 0.00 0.00 0.04 0.01 -0.04 3 1 -0.05 0.00 -0.07 -0.04 0.00 0.00 -0.41 0.08 -0.03 4 1 -0.10 0.06 -0.07 0.03 -0.01 0.03 0.46 -0.08 0.27 5 1 0.10 0.06 0.07 -0.03 -0.01 -0.03 0.46 0.08 0.27 6 1 0.05 0.00 0.07 0.04 0.00 0.00 -0.41 -0.08 -0.04 7 6 0.14 0.01 0.16 -0.12 0.11 0.09 -0.03 0.00 0.01 8 6 -0.09 -0.02 -0.08 -0.02 -0.07 0.07 -0.01 0.00 0.01 9 1 0.36 -0.04 0.35 -0.25 0.02 0.06 -0.03 0.00 0.01 10 1 -0.29 -0.16 -0.10 -0.05 -0.47 0.22 -0.09 0.06 -0.04 11 1 0.03 -0.03 -0.16 0.13 -0.04 -0.31 0.00 -0.01 0.07 12 6 -0.14 0.01 -0.16 0.12 0.11 -0.09 -0.03 0.00 0.01 13 6 0.09 -0.02 0.08 0.02 -0.07 -0.07 -0.01 0.00 0.01 14 1 -0.36 -0.04 -0.35 0.25 0.02 -0.06 -0.03 0.00 0.01 15 1 -0.03 -0.03 0.16 -0.13 -0.04 0.31 0.00 0.01 0.07 16 1 0.29 -0.16 0.10 0.05 -0.47 -0.22 -0.09 -0.06 -0.04 10 11 12 A A A Frequencies -- 779.2790 828.5148 866.2484 Red. masses -- 1.2146 1.3175 1.4362 Frc consts -- 0.4346 0.5328 0.6350 IR Inten -- 34.0903 0.1529 1.1980 Raman Activ -- 8.1701 94.1225 3.0547 Depolar (P) -- 0.6035 0.2199 0.7500 Depolar (U) -- 0.7527 0.3605 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.05 -0.05 0.05 0.04 -0.02 0.01 2 6 0.01 -0.02 0.01 0.05 0.05 0.05 -0.04 -0.02 -0.01 3 1 -0.03 -0.01 -0.01 0.41 -0.06 0.08 -0.01 0.02 0.03 4 1 -0.09 -0.01 -0.03 0.23 0.11 0.05 0.13 -0.01 0.06 5 1 -0.09 0.01 -0.03 0.23 -0.11 0.05 -0.13 -0.01 -0.06 6 1 -0.03 0.01 -0.01 0.41 0.06 0.08 0.01 0.02 -0.03 7 6 -0.06 0.01 -0.05 -0.04 -0.03 0.01 0.11 -0.03 0.05 8 6 0.01 -0.06 0.00 -0.02 0.02 -0.05 0.01 0.04 0.02 9 1 0.38 -0.05 0.29 0.06 -0.05 0.09 -0.12 0.02 -0.14 10 1 -0.12 0.09 -0.09 -0.33 0.17 -0.21 0.30 -0.15 0.19 11 1 0.35 -0.11 0.29 -0.22 0.04 -0.03 -0.41 0.11 -0.31 12 6 -0.06 -0.01 -0.05 -0.04 0.03 0.01 -0.11 -0.03 -0.05 13 6 0.01 0.06 0.00 -0.02 -0.02 -0.05 -0.01 0.04 -0.02 14 1 0.38 0.05 0.29 0.06 0.05 0.09 0.12 0.02 0.14 15 1 0.35 0.11 0.29 -0.22 -0.04 -0.03 0.41 0.11 0.31 16 1 -0.12 -0.09 -0.09 -0.33 -0.17 -0.21 -0.30 -0.15 -0.19 13 14 15 A A A Frequencies -- 929.7502 1033.6681 1048.8903 Red. masses -- 1.0244 1.5034 1.1704 Frc consts -- 0.5218 0.9465 0.7586 IR Inten -- 0.1632 15.1919 29.4840 Raman Activ -- 6.2936 7.4988 2.0114 Depolar (P) -- 0.5767 0.0786 0.7500 Depolar (U) -- 0.7315 0.1458 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.06 -0.02 -0.03 2 6 0.01 0.01 -0.02 -0.01 0.01 -0.01 0.06 -0.02 0.03 3 1 0.10 0.43 0.24 0.08 0.04 0.03 0.24 0.13 0.09 4 1 -0.17 -0.43 0.15 0.11 0.03 0.04 0.42 0.12 0.18 5 1 -0.17 0.43 0.15 0.11 -0.03 0.04 -0.42 0.12 -0.18 6 1 0.10 -0.43 0.24 0.08 -0.04 0.03 -0.24 0.13 -0.09 7 6 0.00 -0.01 0.00 -0.06 0.07 0.00 0.02 0.00 0.00 8 6 0.00 0.00 -0.01 0.03 0.11 0.01 -0.04 0.00 -0.01 9 1 0.02 -0.01 0.02 0.10 -0.08 0.21 -0.01 0.04 -0.05 10 1 -0.04 0.01 -0.02 -0.07 -0.30 0.13 0.25 -0.05 0.11 11 1 -0.06 0.01 -0.03 0.29 0.14 -0.42 0.27 -0.04 0.16 12 6 0.00 0.01 0.00 -0.06 -0.07 0.00 -0.02 0.00 0.00 13 6 0.00 0.00 -0.01 0.03 -0.11 0.01 0.04 0.00 0.01 14 1 0.02 0.01 0.02 0.10 0.08 0.21 0.01 0.04 0.05 15 1 -0.06 -0.01 -0.03 0.29 -0.14 -0.42 -0.27 -0.04 -0.16 16 1 -0.04 -0.01 -0.02 -0.07 0.30 0.13 -0.25 -0.05 -0.11 16 17 18 A A A Frequencies -- 1070.8792 1088.4570 1117.3712 Red. masses -- 1.2243 1.1465 1.2513 Frc consts -- 0.8272 0.8003 0.9204 IR Inten -- 7.3529 0.2843 11.3431 Raman Activ -- 8.3229 0.1514 0.6265 Depolar (P) -- 0.0887 0.7500 0.7500 Depolar (U) -- 0.1629 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.03 0.00 0.05 -0.04 -0.01 0.02 2 6 0.01 0.00 0.02 0.03 0.00 -0.05 0.04 -0.01 -0.02 3 1 0.01 0.00 0.02 0.48 -0.01 0.10 0.38 0.04 0.09 4 1 -0.08 -0.03 -0.02 -0.34 0.05 -0.18 -0.01 0.07 -0.02 5 1 -0.08 0.03 -0.02 0.34 0.05 0.18 0.01 0.07 0.02 6 1 0.01 0.00 0.02 -0.48 -0.01 -0.10 -0.38 0.04 -0.09 7 6 0.01 0.04 0.06 0.03 0.00 0.04 -0.05 0.00 -0.06 8 6 -0.01 0.03 -0.06 0.00 0.00 0.00 0.04 0.01 0.04 9 1 -0.33 0.12 -0.23 -0.26 0.02 -0.18 0.37 -0.09 0.30 10 1 -0.24 0.06 -0.15 -0.02 0.02 -0.01 0.04 -0.06 0.06 11 1 0.46 -0.01 0.14 0.06 -0.01 0.06 -0.23 0.05 -0.18 12 6 0.01 -0.04 0.06 -0.03 0.00 -0.04 0.05 0.00 0.06 13 6 -0.01 -0.03 -0.06 0.00 0.00 0.00 -0.04 0.01 -0.04 14 1 -0.33 -0.12 -0.23 0.26 0.02 0.18 -0.37 -0.09 -0.30 15 1 0.46 0.01 0.14 -0.06 -0.01 -0.06 0.23 0.05 0.18 16 1 -0.24 -0.06 -0.15 0.02 0.02 0.01 -0.04 -0.06 -0.06 19 20 21 A A A Frequencies -- 1135.2216 1144.0816 1195.9697 Red. masses -- 1.2119 1.1758 1.5640 Frc consts -- 0.9202 0.9067 1.3181 IR Inten -- 0.2592 27.8889 0.7087 Raman Activ -- 1.4049 1.5035 17.7273 Depolar (P) -- 0.7500 0.6101 0.1001 Depolar (U) -- 0.8571 0.7579 0.1820 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.03 0.05 -0.01 0.02 0.02 -0.02 0.01 2 6 -0.05 0.02 -0.03 0.05 0.01 0.02 0.02 0.02 0.01 3 1 -0.08 -0.06 -0.03 -0.29 -0.16 -0.09 -0.14 -0.09 -0.05 4 1 -0.28 -0.08 -0.12 -0.28 -0.13 -0.11 -0.15 -0.09 -0.06 5 1 0.28 -0.08 0.12 -0.28 0.13 -0.11 -0.15 0.09 -0.06 6 1 0.08 -0.06 0.03 -0.29 0.16 -0.09 -0.14 0.09 -0.05 7 6 -0.01 -0.02 0.00 0.01 -0.02 -0.03 -0.08 0.09 0.05 8 6 -0.06 0.03 -0.03 0.04 0.00 0.04 0.08 0.02 -0.04 9 1 0.17 -0.05 0.15 -0.07 -0.17 0.02 0.18 0.49 -0.01 10 1 0.46 -0.11 0.19 -0.42 -0.04 -0.09 0.13 0.23 -0.10 11 1 0.25 0.00 0.05 -0.13 0.04 -0.16 -0.23 0.06 -0.06 12 6 0.01 -0.02 0.00 0.01 0.02 -0.03 -0.08 -0.09 0.05 13 6 0.06 0.03 0.03 0.04 0.00 0.04 0.08 -0.02 -0.04 14 1 -0.17 -0.05 -0.15 -0.07 0.17 0.02 0.18 -0.49 -0.01 15 1 -0.25 0.00 -0.05 -0.13 -0.04 -0.16 -0.23 -0.06 -0.06 16 1 -0.46 -0.11 -0.19 -0.42 0.04 -0.09 0.13 -0.23 -0.10 22 23 24 A A A Frequencies -- 1198.9361 1323.8366 1361.4562 Red. masses -- 1.5002 1.7176 1.4306 Frc consts -- 1.2706 1.7735 1.5623 IR Inten -- 0.0441 0.4612 0.0253 Raman Activ -- 4.6079 41.6385 0.9884 Depolar (P) -- 0.7500 0.1558 0.7500 Depolar (U) -- 0.8571 0.2696 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.02 0.15 0.00 -0.03 0.00 0.11 2 6 -0.01 0.00 -0.01 -0.02 -0.15 0.00 0.03 0.00 -0.11 3 1 0.00 0.00 0.00 0.03 0.34 0.09 -0.10 -0.40 -0.13 4 1 -0.03 -0.01 -0.01 0.08 0.33 -0.04 0.11 0.40 -0.07 5 1 0.03 -0.01 0.01 0.08 -0.33 -0.04 -0.11 0.40 0.07 6 1 0.00 0.00 0.00 0.03 -0.34 0.09 0.10 -0.40 0.13 7 6 -0.01 0.08 0.04 0.03 0.05 -0.04 0.03 -0.01 -0.05 8 6 -0.04 -0.11 0.01 0.02 -0.02 0.05 -0.04 0.00 0.04 9 1 0.15 0.33 -0.02 0.07 0.24 -0.13 0.12 0.20 -0.12 10 1 0.23 0.18 -0.01 -0.35 -0.03 -0.06 -0.12 -0.16 0.08 11 1 -0.39 -0.13 0.30 -0.13 0.00 -0.03 0.04 0.00 0.02 12 6 0.01 0.08 -0.04 0.03 -0.05 -0.04 -0.03 -0.01 0.05 13 6 0.04 -0.11 -0.01 0.02 0.02 0.05 0.04 0.00 -0.04 14 1 -0.15 0.33 0.02 0.07 -0.24 -0.13 -0.12 0.20 0.12 15 1 0.39 -0.13 -0.30 -0.13 0.00 -0.03 -0.04 0.00 -0.02 16 1 -0.23 0.18 0.01 -0.35 0.03 -0.06 0.12 -0.16 -0.08 25 26 27 A A A Frequencies -- 1375.9030 1414.1285 1569.6981 Red. masses -- 1.4741 1.5550 1.2359 Frc consts -- 1.6442 1.8321 1.7942 IR Inten -- 0.0286 1.0547 1.0445 Raman Activ -- 6.4618 5.8784 5.1856 Depolar (P) -- 0.7500 0.5519 0.7500 Depolar (U) -- 0.8571 0.7112 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 -0.01 -0.09 -0.01 0.00 0.00 0.00 2 6 0.03 0.00 -0.06 -0.01 0.09 -0.01 0.00 0.00 0.00 3 1 -0.06 -0.23 -0.07 0.10 -0.19 -0.03 0.01 -0.01 0.00 4 1 0.14 0.27 -0.01 0.08 -0.18 0.10 0.01 0.00 0.01 5 1 -0.14 0.27 0.01 0.08 0.18 0.10 -0.01 0.00 -0.01 6 1 0.06 -0.23 0.07 0.10 0.19 -0.03 -0.01 -0.01 0.00 7 6 -0.05 0.02 0.07 0.05 0.02 -0.06 -0.05 -0.06 0.06 8 6 0.06 -0.01 -0.08 -0.06 -0.01 0.07 0.00 0.00 0.02 9 1 -0.20 -0.33 0.20 0.21 0.41 -0.22 0.13 0.36 -0.09 10 1 0.23 0.25 -0.12 -0.20 -0.23 0.11 0.09 0.35 -0.10 11 1 -0.07 0.00 -0.03 0.05 -0.02 0.08 0.19 0.05 -0.39 12 6 0.05 0.02 -0.07 0.05 -0.02 -0.06 0.05 -0.06 -0.06 13 6 -0.06 -0.01 0.08 -0.06 0.01 0.07 0.00 0.00 -0.02 14 1 0.20 -0.33 -0.20 0.21 -0.41 -0.22 -0.13 0.36 0.09 15 1 0.07 0.00 0.03 0.05 0.02 0.08 -0.19 0.05 0.39 16 1 -0.23 0.25 0.12 -0.20 0.23 0.11 -0.09 0.35 0.10 28 29 30 A A A Frequencies -- 1608.5177 1633.2440 1686.3628 Red. masses -- 1.1062 1.6751 1.3049 Frc consts -- 1.6864 2.6327 2.1864 IR Inten -- 0.7258 7.3688 3.2776 Raman Activ -- 4.4635 8.5080 14.2144 Depolar (P) -- 0.7500 0.5536 0.4539 Depolar (U) -- 0.8571 0.7126 0.6244 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 -0.02 0.01 -0.01 -0.02 0.08 -0.01 2 6 0.01 0.07 0.00 -0.02 -0.01 -0.01 -0.02 -0.08 -0.01 3 1 0.21 -0.39 -0.23 0.12 -0.13 -0.07 0.19 -0.25 -0.18 4 1 0.03 -0.38 0.31 0.04 -0.13 0.13 0.04 -0.25 0.26 5 1 -0.03 -0.38 -0.31 0.04 0.13 0.13 0.04 0.25 0.26 6 1 -0.21 -0.39 0.23 0.12 0.13 -0.07 0.19 0.25 -0.18 7 6 0.00 0.00 0.00 0.02 0.16 -0.01 0.02 0.04 -0.01 8 6 0.00 0.00 0.00 0.04 -0.01 -0.04 -0.02 -0.04 0.04 9 1 -0.01 -0.01 0.00 -0.17 -0.24 0.15 -0.04 -0.05 0.00 10 1 0.00 0.00 0.00 -0.07 -0.25 0.02 0.03 0.34 -0.09 11 1 -0.01 0.00 0.00 -0.27 -0.05 0.38 0.10 -0.01 -0.29 12 6 0.00 0.00 0.00 0.02 -0.16 -0.01 0.02 -0.04 -0.01 13 6 0.00 0.00 0.00 0.04 0.01 -0.04 -0.02 0.04 0.04 14 1 0.01 -0.01 0.00 -0.17 0.24 0.15 -0.04 0.05 0.00 15 1 0.01 0.00 0.00 -0.27 0.05 0.38 0.10 0.01 -0.29 16 1 0.00 0.00 0.00 -0.07 0.25 0.02 0.03 -0.34 -0.09 31 32 33 A A A Frequencies -- 1736.8997 1739.8709 3325.8518 Red. masses -- 2.2377 2.1485 1.0609 Frc consts -- 3.9775 3.8319 6.9139 IR Inten -- 1.2449 3.0977 3.6265 Raman Activ -- 16.5683 8.9885 10.6161 Depolar (P) -- 0.7357 0.7500 0.7500 Depolar (U) -- 0.8477 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.14 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 2 6 0.00 0.14 0.00 0.00 0.00 0.00 0.01 0.03 0.00 3 1 -0.11 0.23 0.21 0.01 0.00 0.00 -0.03 -0.14 0.26 4 1 0.04 0.22 -0.23 0.02 0.00 0.01 0.20 -0.21 -0.32 5 1 0.04 -0.22 -0.23 -0.02 0.00 -0.01 -0.20 -0.21 0.32 6 1 -0.11 -0.23 0.21 -0.01 0.00 0.00 0.03 -0.14 -0.26 7 6 0.05 0.15 -0.03 -0.10 -0.09 0.09 -0.01 0.01 0.02 8 6 -0.05 -0.08 0.05 0.09 0.09 -0.09 -0.01 -0.02 0.01 9 1 -0.10 -0.15 0.06 0.09 0.35 -0.04 0.17 -0.16 -0.24 10 1 0.06 0.35 -0.08 -0.07 -0.39 0.03 0.05 -0.06 -0.15 11 1 0.07 -0.06 -0.22 -0.16 0.07 0.35 0.02 0.29 0.04 12 6 0.05 -0.15 -0.03 0.10 -0.09 -0.09 0.01 0.01 -0.02 13 6 -0.05 0.08 0.05 -0.09 0.09 0.09 0.01 -0.02 -0.01 14 1 -0.10 0.15 0.06 -0.09 0.35 0.04 -0.17 -0.16 0.24 15 1 0.07 0.06 -0.22 0.16 0.07 -0.35 -0.02 0.29 -0.04 16 1 0.06 -0.35 -0.08 0.07 -0.39 -0.03 -0.05 -0.06 0.15 34 35 36 A A A Frequencies -- 3328.9719 3334.3209 3342.9543 Red. masses -- 1.0687 1.0638 1.0721 Frc consts -- 6.9781 6.9680 7.0593 IR Inten -- 2.7337 17.5822 48.6012 Raman Activ -- 78.4463 88.3457 10.0660 Depolar (P) -- 0.7500 0.5582 0.7500 Depolar (U) -- 0.8571 0.7165 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 1 -0.03 -0.13 0.23 -0.01 -0.04 0.07 0.01 0.04 -0.08 4 1 0.18 -0.18 -0.28 0.05 -0.06 -0.09 -0.05 0.05 0.08 5 1 -0.18 -0.18 0.28 0.05 0.06 -0.09 0.05 0.05 -0.08 6 1 0.03 -0.13 -0.23 -0.01 0.04 0.07 -0.01 0.04 0.08 7 6 0.02 -0.02 -0.03 0.01 -0.01 -0.02 0.02 -0.01 -0.02 8 6 0.00 0.01 0.00 0.01 0.04 -0.02 -0.01 -0.03 0.02 9 1 -0.25 0.23 0.35 -0.14 0.14 0.20 -0.18 0.17 0.26 10 1 -0.02 0.02 0.05 -0.09 0.12 0.29 0.10 -0.13 -0.31 11 1 -0.01 -0.20 -0.02 -0.03 -0.53 -0.07 0.03 0.47 0.06 12 6 -0.02 -0.02 0.03 0.01 0.01 -0.02 -0.02 -0.01 0.02 13 6 0.00 0.01 0.00 0.01 -0.04 -0.02 0.01 -0.03 -0.02 14 1 0.25 0.23 -0.35 -0.14 -0.14 0.20 0.18 0.17 -0.26 15 1 0.01 -0.20 0.02 -0.03 0.53 -0.07 -0.03 0.47 -0.06 16 1 0.02 0.02 -0.05 -0.09 -0.12 0.29 -0.10 -0.13 0.31 37 38 39 A A A Frequencies -- 3345.3601 3358.0873 3408.3576 Red. masses -- 1.0657 1.0912 1.1153 Frc consts -- 7.0270 7.2499 7.6340 IR Inten -- 17.8885 21.5225 0.2572 Raman Activ -- 142.6258 253.2125 64.3783 Depolar (P) -- 0.0737 0.1146 0.7500 Depolar (U) -- 0.1373 0.2056 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 0.01 -0.06 2 6 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 0.01 0.06 3 1 0.04 0.20 -0.36 0.00 0.02 -0.03 -0.05 -0.28 0.48 4 1 -0.26 0.27 0.41 -0.02 0.02 0.03 -0.18 0.19 0.27 5 1 -0.26 -0.27 0.41 -0.02 -0.02 0.03 0.18 0.19 -0.27 6 1 0.04 -0.20 -0.36 0.00 -0.02 -0.03 0.05 -0.28 -0.48 7 6 0.00 0.00 -0.01 -0.03 0.03 0.04 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.01 0.01 -0.02 0.00 -0.02 -0.01 9 1 -0.05 0.05 0.08 0.32 -0.30 -0.45 -0.01 0.01 0.02 10 1 -0.01 0.01 0.03 -0.06 0.08 0.20 -0.05 0.06 0.15 11 1 0.00 -0.11 -0.01 -0.01 -0.22 -0.02 0.01 0.12 0.01 12 6 0.00 0.00 -0.01 -0.03 -0.03 0.04 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.00 -0.02 0.01 14 1 -0.05 -0.05 0.08 0.32 0.30 -0.45 0.01 0.01 -0.02 15 1 0.00 0.11 -0.01 -0.01 0.22 -0.02 -0.01 0.12 -0.01 16 1 -0.01 -0.01 0.03 -0.06 -0.08 0.20 0.05 0.06 -0.15 40 41 42 A A A Frequencies -- 3420.4205 3421.0359 3433.9749 Red. masses -- 1.1137 1.1132 1.1163 Frc consts -- 7.6769 7.6761 7.7558 IR Inten -- 16.4787 6.4944 29.6346 Raman Activ -- 13.3094 90.0448 45.9221 Depolar (P) -- 0.7500 0.7363 0.7180 Depolar (U) -- 0.8571 0.8481 0.8358 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.00 0.02 -0.02 -0.01 0.07 2 6 -0.01 0.00 0.02 0.00 0.00 0.02 -0.02 0.01 0.07 3 1 -0.01 -0.08 0.14 0.01 0.07 -0.12 0.05 0.28 -0.48 4 1 -0.06 0.07 0.10 0.03 -0.04 -0.05 0.19 -0.20 -0.30 5 1 0.06 0.07 -0.10 0.03 0.04 -0.05 0.19 0.20 -0.30 6 1 0.01 -0.08 -0.14 0.01 -0.07 -0.12 0.05 -0.28 -0.48 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.05 0.05 0.01 -0.05 -0.05 0.00 0.01 0.01 9 1 0.03 -0.03 -0.05 -0.04 0.03 0.05 0.01 -0.01 -0.01 10 1 0.16 -0.19 -0.50 -0.17 0.19 0.51 0.04 -0.05 -0.12 11 1 -0.02 -0.36 -0.03 0.02 0.37 0.04 0.00 -0.08 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.05 -0.05 0.01 0.05 -0.05 0.00 -0.01 0.01 14 1 -0.03 -0.03 0.05 -0.04 -0.03 0.05 0.01 0.01 -0.01 15 1 0.02 -0.36 0.03 0.02 -0.37 0.04 0.00 0.08 -0.01 16 1 -0.16 -0.19 0.50 -0.17 -0.19 0.51 0.04 0.05 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 -- 406.37795 501.72426 772.66100 X 0.99977 0.00000 -0.02123 Y 0.00000 1.00000 0.00000 Z 0.02123 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21314 0.17263 0.11210 Rotational constants (GHZ): 4.44104 3.59708 2.33575 1 imaginary frequencies ignored. Zero-point vibrational energy 395573.9 (Joules/Mol) 94.54442 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 232.50 377.68 459.66 597.73 668.52 (Kelvin) 789.96 920.56 1029.77 1121.21 1192.05 1246.34 1337.70 1487.22 1509.12 1540.75 1566.04 1607.65 1633.33 1646.08 1720.73 1725.00 1904.70 1958.83 1979.62 2034.61 2258.44 2314.30 2349.87 2426.30 2499.01 2503.28 4785.15 4789.64 4797.34 4809.76 4813.22 4831.53 4903.86 4921.22 4922.10 4940.72 Zero-point correction= 0.150666 (Hartree/Particle) Thermal correction to Energy= 0.156501 Thermal correction to Enthalpy= 0.157445 Thermal correction to Gibbs Free Energy= 0.121615 Sum of electronic and zero-point Energies= -232.728939 Sum of electronic and thermal Energies= -232.723105 Sum of electronic and thermal Enthalpies= -232.722161 Sum of electronic and thermal Free Energies= -232.757991 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.206 22.353 75.411 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.557 Vibrational 96.428 16.391 9.724 Vibration 1 0.622 1.889 2.531 Vibration 2 0.670 1.742 1.645 Vibration 3 0.705 1.636 1.313 Vibration 4 0.779 1.437 0.908 Vibration 5 0.822 1.328 0.753 Vibration 6 0.904 1.142 0.546 Q Log10(Q) Ln(Q) Total Bot 0.115112D-55 -55.938878 -128.804026 Total V=0 0.230453D+14 13.362583 30.768483 Vib (Bot) 0.277196D-68 -68.557214 -157.858819 Vib (Bot) 1 0.125043D+01 0.097058 0.223484 Vib (Bot) 2 0.739011D+00 -0.131349 -0.302442 Vib (Bot) 3 0.588581D+00 -0.230194 -0.530041 Vib (Bot) 4 0.424122D+00 -0.372510 -0.857735 Vib (Bot) 5 0.364651D+00 -0.438122 -1.008814 Vib (Bot) 6 0.286086D+00 -0.543503 -1.251462 Vib (V=0) 0.554941D+01 0.744247 1.713691 Vib (V=0) 1 0.184669D+01 0.266393 0.613393 Vib (V=0) 2 0.139227D+01 0.143722 0.330932 Vib (V=0) 3 0.127229D+01 0.104585 0.240816 Vib (V=0) 4 0.115565D+01 0.062827 0.144664 Vib (V=0) 5 0.111885D+01 0.048770 0.112298 Vib (V=0) 6 0.107606D+01 0.031837 0.073306 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.142082D+06 5.152539 11.864158 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015563 0.000015181 -0.000005038 2 6 0.000015151 -0.000015049 -0.000004512 3 1 0.000001806 0.000000397 0.000001391 4 1 -0.000001237 0.000000183 -0.000000924 5 1 -0.000001491 -0.000000222 -0.000000836 6 1 0.000001766 -0.000000239 0.000001323 7 6 -0.000000971 0.000009518 0.000007690 8 6 -0.000015346 0.000001263 0.000000977 9 1 0.000000982 0.000000575 -0.000000610 10 1 -0.000000868 0.000004020 -0.000002607 11 1 0.000000820 -0.000000104 -0.000001334 12 6 -0.000000853 -0.000009799 0.000007938 13 6 -0.000016258 -0.000001508 0.000000970 14 1 0.000001056 -0.000000569 -0.000000656 15 1 0.000000743 0.000000177 -0.000001319 16 1 -0.000000862 -0.000003826 -0.000002453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016258 RMS 0.000006224 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014799 RMS 0.000002874 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 --- -0.07471 0.00188 0.00796 0.01007 0.01145 Eigenvalues --- 0.01446 0.01781 0.02037 0.02234 0.02625 Eigenvalues --- 0.02706 0.02771 0.03084 0.03260 0.03535 Eigenvalues --- 0.04175 0.04977 0.05132 0.05709 0.05891 Eigenvalues --- 0.06470 0.06534 0.06841 0.08088 0.11673 Eigenvalues --- 0.14062 0.14122 0.18311 0.34234 0.34980 Eigenvalues --- 0.36501 0.37843 0.38038 0.39458 0.39479 Eigenvalues --- 0.39898 0.39946 0.40552 0.40707 0.49775 Eigenvalues --- 0.50205 0.56027 Eigenvectors required to have negative eigenvalues: R4 R7 D1 D5 R1 1 -0.53726 -0.53726 0.15785 -0.15785 0.15491 D51 D40 R12 D54 D37 1 0.14360 -0.14360 -0.13885 0.13350 -0.13350 Angle between quadratic step and forces= 87.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006054 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 2.61307 -0.00001 0.00000 0.00002 0.00002 2.61310 R2 2.02743 0.00000 0.00000 0.00000 0.00000 2.02743 R3 2.03192 0.00000 0.00000 0.00000 0.00000 2.03192 R4 4.16125 0.00001 0.00000 -0.00007 -0.00007 4.16118 R5 2.03192 0.00000 0.00000 0.00000 0.00000 2.03192 R6 2.02743 0.00000 0.00000 0.00000 0.00000 2.02743 R7 4.16128 0.00001 0.00000 -0.00011 -0.00011 4.16118 R8 4.46562 0.00000 0.00000 -0.00002 -0.00002 4.46560 R9 4.46564 0.00000 0.00000 -0.00005 -0.00005 4.46560 R10 2.60253 0.00000 0.00000 0.00003 0.00003 2.60256 R11 2.03563 0.00000 0.00000 0.00000 0.00000 2.03563 R12 2.63246 0.00001 0.00000 -0.00002 -0.00002 2.63244 R13 2.02595 0.00000 0.00000 0.00000 0.00000 2.02595 R14 2.03423 0.00000 0.00000 0.00000 0.00000 2.03423 R15 2.60253 0.00000 0.00000 0.00003 0.00003 2.60256 R16 2.03563 0.00000 0.00000 0.00000 0.00000 2.03563 R17 2.03423 0.00000 0.00000 0.00000 0.00000 2.03423 R18 2.02595 0.00000 0.00000 0.00000 0.00000 2.02595 A1 2.08790 0.00000 0.00000 -0.00001 -0.00001 2.08789 A2 2.08258 0.00000 0.00000 -0.00001 -0.00001 2.08256 A3 1.90574 0.00000 0.00000 0.00001 0.00001 1.90576 A4 2.00582 0.00000 0.00000 -0.00002 -0.00002 2.00580 A5 1.62632 0.00000 0.00000 0.00007 0.00007 1.62640 A6 1.60195 0.00000 0.00000 0.00001 0.00001 1.60196 A7 2.08258 0.00000 0.00000 -0.00002 -0.00002 2.08256 A8 2.08790 0.00000 0.00000 -0.00001 -0.00001 2.08789 A9 1.90574 0.00000 0.00000 0.00002 0.00002 1.90576 A10 2.00582 0.00000 0.00000 -0.00002 -0.00002 2.00580 A11 1.60194 0.00000 0.00000 0.00002 0.00002 1.60196 A12 1.62633 0.00000 0.00000 0.00007 0.00007 1.62640 A13 1.36967 0.00000 0.00000 0.00002 0.00002 1.36968 A14 1.36966 0.00000 0.00000 0.00002 0.00002 1.36968 A15 2.07172 0.00000 0.00000 -0.00002 -0.00002 2.07170 A16 2.11984 0.00000 0.00000 0.00002 0.00002 2.11986 A17 2.06513 0.00000 0.00000 -0.00001 -0.00001 2.06511 A18 1.79035 0.00000 0.00000 0.00007 0.00007 1.79042 A19 1.51290 0.00000 0.00000 0.00005 0.00005 1.51295 A20 1.81906 0.00000 0.00000 -0.00001 -0.00001 1.81904 A21 2.10547 0.00000 0.00000 0.00000 0.00000 2.10547 A22 2.08551 0.00000 0.00000 -0.00003 -0.00003 2.08548 A23 1.99256 0.00000 0.00000 -0.00002 -0.00002 1.99254 A24 1.45588 0.00000 0.00000 -0.00001 -0.00001 1.45587 A25 2.11984 0.00000 0.00000 0.00002 0.00002 2.11986 A26 2.06513 0.00000 0.00000 -0.00001 -0.00001 2.06511 A27 2.07172 0.00000 0.00000 -0.00002 -0.00002 2.07170 A28 1.79036 0.00000 0.00000 0.00006 0.00006 1.79042 A29 1.81905 0.00000 0.00000 -0.00001 -0.00001 1.81904 A30 1.51291 0.00000 0.00000 0.00004 0.00004 1.51295 A31 2.08551 0.00000 0.00000 -0.00003 -0.00003 2.08548 A32 2.10547 0.00000 0.00000 0.00000 0.00000 2.10547 A33 1.99255 0.00000 0.00000 -0.00002 -0.00002 1.99254 A34 1.45588 0.00000 0.00000 -0.00001 -0.00001 1.45587 D1 -2.63731 0.00000 0.00000 0.00011 0.00011 -2.63720 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 1.83959 0.00000 0.00000 0.00008 0.00008 1.83967 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.63732 0.00000 0.00000 -0.00012 -0.00012 2.63720 D6 -1.80629 0.00000 0.00000 -0.00003 -0.00003 -1.80632 D7 1.80630 0.00000 0.00000 0.00002 0.00002 1.80632 D8 -1.83957 0.00000 0.00000 -0.00010 -0.00010 -1.83967 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 1.60784 0.00000 0.00000 0.00004 0.00004 1.60788 D11 -2.01529 0.00000 0.00000 -0.00006 -0.00006 -2.01535 D12 -0.36872 0.00000 0.00000 0.00002 0.00002 -0.36869 D13 0.87128 0.00000 0.00000 -0.00006 -0.00006 0.87122 D14 3.05702 0.00000 0.00000 -0.00007 -0.00007 3.05695 D15 -1.23475 0.00000 0.00000 -0.00008 -0.00008 -1.23482 D16 -1.27425 0.00000 0.00000 -0.00008 -0.00008 -1.27433 D17 0.91149 0.00000 0.00000 -0.00009 -0.00009 0.91140 D18 2.90291 0.00000 0.00000 -0.00010 -0.00010 2.90281 D19 3.00026 0.00000 0.00000 -0.00007 -0.00007 3.00019 D20 -1.09719 0.00000 0.00000 -0.00008 -0.00008 -1.09727 D21 0.89423 0.00000 0.00000 -0.00008 -0.00008 0.89415 D22 -1.60782 0.00000 0.00000 -0.00006 -0.00006 -1.60788 D23 2.01530 0.00000 0.00000 0.00006 0.00006 2.01535 D24 0.36872 0.00000 0.00000 -0.00003 -0.00003 0.36869 D25 -0.87129 0.00000 0.00000 0.00008 0.00008 -0.87122 D26 1.23473 0.00000 0.00000 0.00009 0.00009 1.23482 D27 -3.05703 0.00000 0.00000 0.00008 0.00008 -3.05695 D28 -3.00027 0.00000 0.00000 0.00008 0.00008 -3.00019 D29 -0.89425 0.00000 0.00000 0.00010 0.00010 -0.89415 D30 1.09718 0.00000 0.00000 0.00009 0.00009 1.09727 D31 1.27423 0.00000 0.00000 0.00010 0.00010 1.27433 D32 -2.90292 0.00000 0.00000 0.00011 0.00011 -2.90281 D33 -0.91150 0.00000 0.00000 0.00011 0.00011 -0.91140 D34 0.84030 0.00000 0.00000 -0.00009 -0.00009 0.84021 D35 -0.84032 0.00000 0.00000 0.00010 0.00010 -0.84021 D36 -1.88155 0.00000 0.00000 -0.00003 -0.00003 -1.88157 D37 2.76755 0.00000 0.00000 -0.00012 -0.00012 2.76742 D38 0.11768 0.00000 0.00000 -0.00001 -0.00001 0.11767 D39 1.01059 0.00000 0.00000 -0.00009 -0.00009 1.01051 D40 -0.62350 0.00000 0.00000 -0.00018 -0.00018 -0.62368 D41 3.00982 0.00000 0.00000 -0.00007 -0.00007 3.00975 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.89305 0.00000 0.00000 0.00006 0.00006 -2.89299 D44 2.89305 0.00000 0.00000 -0.00006 -0.00006 2.89299 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 0.36503 0.00000 0.00000 -0.00003 -0.00003 0.36500 D47 2.15684 0.00000 0.00000 0.00008 0.00008 2.15692 D48 -1.45202 0.00000 0.00000 -0.00003 -0.00003 -1.45205 D49 -1.01059 0.00000 0.00000 0.00009 0.00009 -1.01051 D50 -3.00982 0.00000 0.00000 0.00007 0.00007 -3.00975 D51 0.62351 0.00000 0.00000 0.00017 0.00017 0.62368 D52 1.88154 0.00000 0.00000 0.00003 0.00003 1.88157 D53 -0.11768 0.00000 0.00000 0.00001 0.00001 -0.11767 D54 -2.76754 0.00000 0.00000 0.00011 0.00011 -2.76742 D55 -0.36502 0.00000 0.00000 0.00002 0.00002 -0.36500 D56 -2.15685 0.00000 0.00000 -0.00007 -0.00007 -2.15692 D57 1.45202 0.00000 0.00000 0.00003 0.00003 1.45205 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000241 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-4.470580D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0729 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0752 -DE/DX = 0.0 ! ! R4 R(1,13) 2.202 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0752 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0729 -DE/DX = 0.0 ! ! R7 R(2,8) 2.2021 -DE/DX = 0.0 ! ! R8 R(4,16) 2.3631 -DE/DX = 0.0 ! ! R9 R(5,10) 2.3631 -DE/DX = 0.0 ! ! R10 R(7,8) 1.3772 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0772 -DE/DX = 0.0 ! ! R12 R(7,12) 1.393 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0721 -DE/DX = 0.0 ! ! R14 R(8,11) 1.0765 -DE/DX = 0.0 ! ! R15 R(12,13) 1.3772 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0772 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0765 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0721 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6279 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.3229 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.1911 -DE/DX = 0.0 ! ! A4 A(3,1,4) 114.9251 -DE/DX = 0.0 ! ! A5 A(3,1,13) 93.1815 -DE/DX = 0.0 ! ! A6 A(4,1,13) 91.7847 -DE/DX = 0.0 ! ! A7 A(1,2,5) 119.3231 -DE/DX = 0.0 ! ! A8 A(1,2,6) 119.6279 -DE/DX = 0.0 ! ! A9 A(1,2,8) 109.1907 -DE/DX = 0.0 ! ! A10 A(5,2,6) 114.9252 -DE/DX = 0.0 ! ! A11 A(5,2,8) 91.7846 -DE/DX = 0.0 ! ! A12 A(6,2,8) 93.1817 -DE/DX = 0.0 ! ! A13 A(1,4,16) 78.4761 -DE/DX = 0.0 ! ! A14 A(2,5,10) 78.476 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.7007 -DE/DX = 0.0 ! ! A16 A(8,7,12) 121.4579 -DE/DX = 0.0 ! ! A17 A(9,7,12) 118.323 -DE/DX = 0.0 ! ! A18 A(2,8,7) 102.5796 -DE/DX = 0.0 ! ! A19 A(2,8,10) 86.683 -DE/DX = 0.0 ! ! A20 A(2,8,11) 104.2242 -DE/DX = 0.0 ! ! A21 A(7,8,10) 120.6347 -DE/DX = 0.0 ! ! A22 A(7,8,11) 119.4907 -DE/DX = 0.0 ! ! A23 A(10,8,11) 114.1651 -DE/DX = 0.0 ! ! A24 A(5,10,8) 83.4156 -DE/DX = 0.0 ! ! A25 A(7,12,13) 121.4578 -DE/DX = 0.0 ! ! A26 A(7,12,14) 118.323 -DE/DX = 0.0 ! ! A27 A(13,12,14) 118.7007 -DE/DX = 0.0 ! ! A28 A(1,13,12) 102.58 -DE/DX = 0.0 ! ! A29 A(1,13,15) 104.2239 -DE/DX = 0.0 ! ! A30 A(1,13,16) 86.6833 -DE/DX = 0.0 ! ! A31 A(12,13,15) 119.4906 -DE/DX = 0.0 ! ! A32 A(12,13,16) 120.6347 -DE/DX = 0.0 ! ! A33 A(15,13,16) 114.165 -DE/DX = 0.0 ! ! A34 A(4,16,13) 83.4156 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -151.1067 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0006 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) 105.4005 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 0.0001 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 151.1074 -DE/DX = 0.0 ! ! D6 D(4,1,2,8) -103.4927 -DE/DX = 0.0 ! ! D7 D(13,1,2,5) 103.4933 -DE/DX = 0.0 ! ! D8 D(13,1,2,6) -105.3994 -DE/DX = 0.0 ! ! D9 D(13,1,2,8) 0.0005 -DE/DX = 0.0 ! ! D10 D(2,1,4,16) 92.1223 -DE/DX = 0.0 ! ! D11 D(3,1,4,16) -115.4679 -DE/DX = 0.0 ! ! D12 D(13,1,4,16) -21.1258 -DE/DX = 0.0 ! ! D13 D(2,1,13,12) 49.9206 -DE/DX = 0.0 ! ! D14 D(2,1,13,15) 175.1541 -DE/DX = 0.0 ! ! D15 D(2,1,13,16) -70.7459 -DE/DX = 0.0 ! ! D16 D(3,1,13,12) -73.0091 -DE/DX = 0.0 ! ! D17 D(3,1,13,15) 52.2244 -DE/DX = 0.0 ! ! D18 D(3,1,13,16) 166.3244 -DE/DX = 0.0 ! ! D19 D(4,1,13,12) 171.9021 -DE/DX = 0.0 ! ! D20 D(4,1,13,15) -62.8644 -DE/DX = 0.0 ! ! D21 D(4,1,13,16) 51.2356 -DE/DX = 0.0 ! ! D22 D(1,2,5,10) -92.1215 -DE/DX = 0.0 ! ! D23 D(6,2,5,10) 115.4681 -DE/DX = 0.0 ! ! D24 D(8,2,5,10) 21.126 -DE/DX = 0.0 ! ! D25 D(1,2,8,7) -49.9215 -DE/DX = 0.0 ! ! D26 D(1,2,8,10) 70.7449 -DE/DX = 0.0 ! ! D27 D(1,2,8,11) -175.155 -DE/DX = 0.0 ! ! D28 D(5,2,8,7) -171.903 -DE/DX = 0.0 ! ! D29 D(5,2,8,10) -51.2366 -DE/DX = 0.0 ! ! D30 D(5,2,8,11) 62.8635 -DE/DX = 0.0 ! ! D31 D(6,2,8,7) 73.0082 -DE/DX = 0.0 ! ! D32 D(6,2,8,10) -166.3253 -DE/DX = 0.0 ! ! D33 D(6,2,8,11) -52.2253 -DE/DX = 0.0 ! ! D34 D(1,4,16,13) 48.1456 -DE/DX = 0.0 ! ! D35 D(2,5,10,8) -48.1466 -DE/DX = 0.0 ! ! D36 D(9,7,8,2) -107.8047 -DE/DX = 0.0 ! ! D37 D(9,7,8,10) 158.5687 -DE/DX = 0.0 ! ! D38 D(9,7,8,11) 6.7424 -DE/DX = 0.0 ! ! D39 D(12,7,8,2) 57.9027 -DE/DX = 0.0 ! ! D40 D(12,7,8,10) -35.724 -DE/DX = 0.0 ! ! D41 D(12,7,8,11) 172.4497 -DE/DX = 0.0 ! ! D42 D(8,7,12,13) -0.0001 -DE/DX = 0.0 ! ! D43 D(8,7,12,14) -165.7595 -DE/DX = 0.0 ! ! D44 D(9,7,12,13) 165.7595 -DE/DX = 0.0 ! ! D45 D(9,7,12,14) 0.0 -DE/DX = 0.0 ! ! D46 D(2,8,10,5) 20.9144 -DE/DX = 0.0 ! ! D47 D(7,8,10,5) 123.5778 -DE/DX = 0.0 ! ! D48 D(11,8,10,5) -83.1944 -DE/DX = 0.0 ! ! D49 D(7,12,13,1) -57.9028 -DE/DX = 0.0 ! ! D50 D(7,12,13,15) -172.4498 -DE/DX = 0.0 ! ! D51 D(7,12,13,16) 35.7245 -DE/DX = 0.0 ! ! D52 D(14,12,13,1) 107.8045 -DE/DX = 0.0 ! ! D53 D(14,12,13,15) -6.7425 -DE/DX = 0.0 ! ! D54 D(14,12,13,16) -158.5682 -DE/DX = 0.0 ! ! D55 D(1,13,16,4) -20.9142 -DE/DX = 0.0 ! ! D56 D(12,13,16,4) -123.5784 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 19:46:57 2014.