Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4100. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Nov-2013 ****************************************** %chk=H:\Computational Physical\Chair TS\chair_ts_D.chk Default route: MaxDisk=10GB -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=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=1,18=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 -1.07019 1.2056 -0.25408 H -1.35003 2.12884 0.21856 H -0.87612 1.27425 -1.3067 C -1.43668 0.0046 0.3015 C -1.04651 -1.21011 -0.25436 H -1.80463 0.00146 1.3126 H -1.352 -2.12882 0.21207 H -0.89367 -1.27609 -1.31493 C 1.04661 -1.21011 0.25438 H 1.35205 -2.12883 -0.21206 H 0.89351 -1.27628 1.31489 C 1.43655 0.00458 -0.30151 C 1.07031 1.20562 0.25413 H 1.80386 0.00136 -1.31285 H 1.34981 2.12883 -0.21873 H 0.87664 1.27422 1.30683 Add virtual bond connecting atoms C9 and C5 Dist= 4.07D+00. Add virtual bond connecting atoms C13 and C1 Dist= 4.16D+00. The following ModRedundant input section has been read: B 1 13 D B 5 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 estimate D2E/DX2 ! ! R2 R(1,3) 1.0726 estimate D2E/DX2 ! ! R3 R(1,4) 1.3731 estimate D2E/DX2 ! ! R4 R(1,13) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.3917 estimate D2E/DX2 ! ! R6 R(4,6) 1.076 estimate D2E/DX2 ! ! R7 R(5,7) 1.0747 estimate D2E/DX2 ! ! R8 R(5,8) 1.0736 estimate D2E/DX2 ! ! R9 R(5,9) 2.1541 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0747 estimate D2E/DX2 ! ! R11 R(9,11) 1.0735 estimate D2E/DX2 ! ! R12 R(9,12) 1.3916 estimate D2E/DX2 ! ! R13 R(12,13) 1.3731 estimate D2E/DX2 ! ! R14 R(12,14) 1.076 estimate D2E/DX2 ! ! R15 R(13,15) 1.0743 estimate D2E/DX2 ! ! R16 R(13,16) 1.0726 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.0816 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2749 estimate D2E/DX2 ! ! A3 A(2,1,13) 98.7318 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.0908 estimate D2E/DX2 ! ! A5 A(3,1,13) 92.904 estimate D2E/DX2 ! ! A6 A(4,1,13) 99.5689 estimate D2E/DX2 ! ! A7 A(1,4,5) 121.8033 estimate D2E/DX2 ! ! A8 A(1,4,6) 118.2979 estimate D2E/DX2 ! ! A9 A(5,4,6) 117.9473 estimate D2E/DX2 ! ! A10 A(4,5,7) 119.5457 estimate D2E/DX2 ! ! A11 A(4,5,8) 119.2187 estimate D2E/DX2 ! ! A12 A(4,5,9) 100.259 estimate D2E/DX2 ! ! A13 A(7,5,8) 114.6269 estimate D2E/DX2 ! ! A14 A(7,5,9) 100.0042 estimate D2E/DX2 ! ! A15 A(8,5,9) 95.4504 estimate D2E/DX2 ! ! A16 A(5,9,10) 100.0013 estimate D2E/DX2 ! ! A17 A(5,9,11) 95.4363 estimate D2E/DX2 ! ! A18 A(5,9,12) 100.2501 estimate D2E/DX2 ! ! A19 A(10,9,11) 114.6204 estimate D2E/DX2 ! ! A20 A(10,9,12) 119.5498 estimate D2E/DX2 ! ! A21 A(11,9,12) 119.234 estimate D2E/DX2 ! ! A22 A(9,12,13) 121.8104 estimate D2E/DX2 ! ! A23 A(9,12,14) 117.938 estimate D2E/DX2 ! ! A24 A(13,12,14) 118.2957 estimate D2E/DX2 ! ! A25 A(1,13,12) 99.5569 estimate D2E/DX2 ! ! A26 A(1,13,15) 98.712 estimate D2E/DX2 ! ! A27 A(1,13,16) 92.9257 estimate D2E/DX2 ! ! A28 A(12,13,15) 120.2776 estimate D2E/DX2 ! ! A29 A(12,13,16) 120.0845 estimate D2E/DX2 ! ! A30 A(15,13,16) 115.0899 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -177.4033 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -13.6303 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 27.6952 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -168.5318 estimate D2E/DX2 ! ! D5 D(13,1,4,5) -71.3414 estimate D2E/DX2 ! ! D6 D(13,1,4,6) 92.4316 estimate D2E/DX2 ! ! D7 D(2,1,13,12) 177.8987 estimate D2E/DX2 ! ! D8 D(2,1,13,15) -59.2095 estimate D2E/DX2 ! ! D9 D(2,1,13,16) 56.7273 estimate D2E/DX2 ! ! D10 D(3,1,13,12) -66.1746 estimate D2E/DX2 ! ! D11 D(3,1,13,15) 56.7172 estimate D2E/DX2 ! ! D12 D(3,1,13,16) 172.6541 estimate D2E/DX2 ! ! D13 D(4,1,13,12) 55.0003 estimate D2E/DX2 ! ! D14 D(4,1,13,15) 177.8921 estimate D2E/DX2 ! ! D15 D(4,1,13,16) -66.1711 estimate D2E/DX2 ! ! D16 D(1,4,5,7) 179.8447 estimate D2E/DX2 ! ! D17 D(1,4,5,8) -30.1745 estimate D2E/DX2 ! ! D18 D(1,4,5,9) 72.0551 estimate D2E/DX2 ! ! D19 D(6,4,5,7) 16.0173 estimate D2E/DX2 ! ! D20 D(6,4,5,8) 165.9981 estimate D2E/DX2 ! ! D21 D(6,4,5,9) -91.7723 estimate D2E/DX2 ! ! D22 D(4,5,9,10) -177.734 estimate D2E/DX2 ! ! D23 D(4,5,9,11) 66.0518 estimate D2E/DX2 ! ! D24 D(4,5,9,12) -54.9958 estimate D2E/DX2 ! ! D25 D(7,5,9,10) 59.5283 estimate D2E/DX2 ! ! D26 D(7,5,9,11) -56.6859 estimate D2E/DX2 ! ! D27 D(7,5,9,12) -177.7335 estimate D2E/DX2 ! ! D28 D(8,5,9,10) -56.6966 estimate D2E/DX2 ! ! D29 D(8,5,9,11) -172.9108 estimate D2E/DX2 ! ! D30 D(8,5,9,12) 66.0416 estimate D2E/DX2 ! ! D31 D(5,8,10,12) -83.8977 estimate D2E/DX2 ! ! D32 D(5,9,12,13) 72.0724 estimate D2E/DX2 ! ! D33 D(5,9,12,14) -91.737 estimate D2E/DX2 ! ! D34 D(10,9,12,13) 179.8543 estimate D2E/DX2 ! ! D35 D(10,9,12,14) 16.0448 estimate D2E/DX2 ! ! D36 D(11,9,12,13) -30.1397 estimate D2E/DX2 ! ! D37 D(11,9,12,14) 166.0509 estimate D2E/DX2 ! ! D38 D(9,12,13,1) -71.3572 estimate D2E/DX2 ! ! D39 D(9,12,13,15) -177.3881 estimate D2E/DX2 ! ! D40 D(9,12,13,16) 27.6961 estimate D2E/DX2 ! ! D41 D(14,12,13,1) 92.3967 estimate D2E/DX2 ! ! D42 D(14,12,13,15) -13.6343 estimate D2E/DX2 ! ! D43 D(14,12,13,16) -168.5501 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 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 -1.070186 1.205599 -0.254079 2 1 0 -1.350030 2.128836 0.218556 3 1 0 -0.876116 1.274247 -1.306703 4 6 0 -1.436682 0.004603 0.301498 5 6 0 -1.046506 -1.210113 -0.254363 6 1 0 -1.804628 0.001456 1.312596 7 1 0 -1.352001 -2.128818 0.212068 8 1 0 -0.893667 -1.276089 -1.314930 9 6 0 1.046606 -1.210110 0.254381 10 1 0 1.352052 -2.128828 -0.212063 11 1 0 0.893510 -1.276281 1.314889 12 6 0 1.436555 0.004577 -0.301513 13 6 0 1.070310 1.205621 0.254131 14 1 0 1.803861 0.001363 -1.312848 15 1 0 1.349809 2.128835 -0.218729 16 1 0 0.876636 1.274216 1.306830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074273 0.000000 3 H 1.072564 1.811445 0.000000 4 C 1.373090 2.127617 2.124274 0.000000 5 C 2.415828 3.385906 2.703423 1.391673 0.000000 6 H 2.108041 2.435021 3.056608 1.075971 2.120851 7 H 3.378617 4.257659 3.756858 2.136973 1.074665 8 H 2.704689 3.762095 2.550409 2.132575 1.073552 9 C 3.251921 4.110195 3.507972 2.764863 2.154051 10 H 4.121579 5.061065 4.212349 3.548564 2.568833 11 H 3.532349 4.222586 4.063190 2.845597 2.496115 12 C 2.780010 3.542316 2.823280 2.935833 2.764649 13 C 2.200000 2.590682 2.495893 2.780233 3.251960 14 H 3.291098 4.101020 2.966909 3.620392 3.273019 15 H 2.590365 2.735023 2.620830 3.542250 4.110008 16 H 2.496249 2.621594 3.146854 2.823836 3.508231 6 7 8 9 10 6 H 0.000000 7 H 2.440102 0.000000 8 H 3.060369 1.808021 0.000000 9 C 3.273720 2.568876 2.496347 0.000000 10 H 4.102112 2.737113 2.643243 1.074667 0.000000 11 H 2.985392 2.642982 3.179615 1.073543 1.807949 12 C 3.620859 3.548405 2.845532 1.391598 2.136951 13 C 3.291751 4.121631 3.532427 2.415847 3.378649 14 H 4.462527 4.101524 2.984718 2.120686 2.439994 15 H 4.101362 5.060926 4.222363 3.385900 4.257669 16 H 2.968018 4.212596 4.063453 2.703408 3.756829 11 12 13 14 15 11 H 0.000000 12 C 2.132663 0.000000 13 C 2.704866 1.373092 0.000000 14 H 3.060411 1.075975 2.108022 0.000000 15 H 3.762314 2.127639 1.074263 2.435035 0.000000 16 H 2.550565 2.124207 1.072562 3.056568 1.811518 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 -1.070186 -1.205599 0.254079 2 1 0 -1.350030 -2.128836 -0.218556 3 1 0 -0.876116 -1.274247 1.306703 4 6 0 -1.436682 -0.004603 -0.301498 5 6 0 -1.046506 1.210113 0.254363 6 1 0 -1.804628 -0.001456 -1.312596 7 1 0 -1.352001 2.128818 -0.212068 8 1 0 -0.893667 1.276089 1.314930 9 6 0 1.046606 1.210110 -0.254381 10 1 0 1.352052 2.128828 0.212063 11 1 0 0.893510 1.276281 -1.314889 12 6 0 1.436555 -0.004577 0.301513 13 6 0 1.070310 -1.205621 -0.254131 14 1 0 1.803861 -0.001363 1.312848 15 1 0 1.349809 -2.128835 0.218729 16 1 0 0.876636 -1.274216 -1.306830 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5648424 3.7089710 2.3478043 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2208282505 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= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=4724521. 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) = -231.616410436 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0021 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17191 -11.17125 -11.16841 -11.16773 -11.15258 Alpha occ. eigenvalues -- -11.15257 -1.09073 -1.03862 -0.94173 -0.87851 Alpha occ. eigenvalues -- -0.75877 -0.74721 -0.65326 -0.63620 -0.60363 Alpha occ. eigenvalues -- -0.57805 -0.52951 -0.51179 -0.50416 -0.49713 Alpha occ. eigenvalues -- -0.47992 -0.30524 -0.30040 Alpha virt. eigenvalues -- 0.16400 0.16623 0.28163 0.28806 0.31268 Alpha virt. eigenvalues -- 0.32198 0.32745 0.32999 0.37716 0.38150 Alpha virt. eigenvalues -- 0.38710 0.38760 0.41746 0.53822 0.53978 Alpha virt. eigenvalues -- 0.58141 0.58499 0.87643 0.87948 0.88794 Alpha virt. eigenvalues -- 0.93274 0.98105 0.99449 1.06417 1.07164 Alpha virt. eigenvalues -- 1.07185 1.08452 1.12064 1.13106 1.18618 Alpha virt. eigenvalues -- 1.24588 1.29868 1.30249 1.31692 1.33806 Alpha virt. eigenvalues -- 1.34701 1.38147 1.40416 1.41209 1.43340 Alpha virt. eigenvalues -- 1.46179 1.50723 1.60866 1.65098 1.65359 Alpha virt. eigenvalues -- 1.75970 1.87408 1.97588 2.24230 2.26510 Alpha virt. eigenvalues -- 2.67537 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.311888 0.390169 0.398304 0.456153 -0.106707 -0.041467 2 H 0.390169 0.469847 -0.023585 -0.046408 0.003065 -0.002172 3 H 0.398304 -0.023585 0.468257 -0.051668 0.000460 0.002216 4 C 0.456153 -0.046408 -0.051668 5.276345 0.425503 0.406090 5 C -0.106707 0.003065 0.000460 0.425503 5.310391 -0.040627 6 H -0.041467 -0.002172 0.002216 0.406090 -0.040627 0.464695 7 H 0.003137 -0.000058 -0.000018 -0.045466 0.388740 -0.002163 8 H 0.000686 -0.000019 0.001815 -0.051305 0.395848 0.002190 9 C -0.016993 0.000122 0.000335 -0.039982 0.118515 0.000204 10 H 0.000138 0.000000 -0.000006 0.000602 -0.008169 -0.000009 11 H 0.000345 -0.000006 0.000002 -0.003772 -0.013526 0.000271 12 C -0.036886 0.000537 -0.004260 -0.039803 -0.040010 0.000024 13 C 0.074584 -0.005906 -0.012159 -0.036863 -0.016999 0.000082 14 H 0.000084 -0.000008 0.000288 0.000025 0.000203 0.000003 15 H -0.005913 -0.000089 -0.000302 0.000537 0.000122 -0.000008 16 H -0.012136 -0.000302 0.000562 -0.004249 0.000335 0.000287 7 8 9 10 11 12 1 C 0.003137 0.000686 -0.016993 0.000138 0.000345 -0.036886 2 H -0.000058 -0.000019 0.000122 0.000000 -0.000006 0.000537 3 H -0.000018 0.001815 0.000335 -0.000006 0.000002 -0.004260 4 C -0.045466 -0.051305 -0.039982 0.000602 -0.003772 -0.039803 5 C 0.388740 0.395848 0.118515 -0.008169 -0.013526 -0.040010 6 H -0.002163 0.002190 0.000204 -0.000009 0.000271 0.000024 7 H 0.472659 -0.023794 -0.008168 -0.000035 -0.000251 0.000602 8 H -0.023794 0.472346 -0.013522 -0.000251 0.000579 -0.003778 9 C -0.008168 -0.013522 5.310337 0.388747 0.395840 0.425515 10 H -0.000035 -0.000251 0.388747 0.472646 -0.023798 -0.045466 11 H -0.000251 0.000579 0.395840 -0.023798 0.472319 -0.051282 12 C 0.000602 -0.003778 0.425515 -0.045466 -0.051282 5.276343 13 C 0.000138 0.000344 -0.106692 0.003137 0.000688 0.456155 14 H -0.000009 0.000272 -0.040652 -0.002163 0.002190 0.406091 15 H 0.000000 -0.000006 0.003065 -0.000058 -0.000019 -0.046410 16 H -0.000006 0.000002 0.000458 -0.000018 0.001814 -0.051678 13 14 15 16 1 C 0.074584 0.000084 -0.005913 -0.012136 2 H -0.005906 -0.000008 -0.000089 -0.000302 3 H -0.012159 0.000288 -0.000302 0.000562 4 C -0.036863 0.000025 0.000537 -0.004249 5 C -0.016999 0.000203 0.000122 0.000335 6 H 0.000082 0.000003 -0.000008 0.000287 7 H 0.000138 -0.000009 0.000000 -0.000006 8 H 0.000344 0.000272 -0.000006 0.000002 9 C -0.106692 -0.040652 0.003065 0.000458 10 H 0.003137 -0.002163 -0.000058 -0.000018 11 H 0.000688 0.002190 -0.000019 0.001814 12 C 0.456155 0.406091 -0.046410 -0.051678 13 C 5.311899 -0.041468 0.390172 0.398300 14 H -0.041468 0.464729 -0.002171 0.002217 15 H 0.390172 -0.002171 0.469819 -0.023574 16 H 0.398300 0.002217 -0.023574 0.468226 Mulliken charges: 1 1 C -0.415386 2 H 0.214812 3 H 0.219759 4 C -0.245740 5 C -0.417144 6 H 0.210380 7 H 0.214689 8 H 0.218592 9 C -0.417128 10 H 0.214705 11 H 0.218605 12 C -0.245696 13 C -0.415412 14 H 0.210368 15 H 0.214836 16 H 0.219761 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019185 4 C -0.035360 5 C 0.016137 9 C 0.016182 12 C -0.035329 13 C 0.019186 Electronic spatial extent (au): = 591.3916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0103 Z= 0.0001 Tot= 0.0103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0212 YY= -35.6319 ZZ= -36.6467 XY= 0.0003 XZ= 1.9252 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2546 YY= 3.1347 ZZ= 2.1199 XY= 0.0003 XZ= 1.9252 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0063 YYY= -0.4330 ZZZ= 0.0006 XYY= 0.0004 XXY= 0.4242 XXZ= -0.0036 XZZ= 0.0004 YZZ= -0.0452 YYZ= 0.0002 XYZ= -0.0938 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.8753 YYYY= -307.9067 ZZZZ= -87.0267 XXXY= 0.0036 XXXZ= 13.5514 YYYX= 0.0027 YYYZ= -0.0044 ZZZX= 2.6212 ZZZY= -0.0002 XXYY= -115.7724 XXZZ= -78.0542 YYZZ= -68.7867 XXYZ= 0.0016 YYXZ= 4.1168 ZZXY= -0.0016 N-N= 2.282208282505D+02 E-N=-9.947237489683D+02 KE= 2.311279202829D+02 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 0.003374086 0.000031665 0.000798696 2 1 -0.000007572 0.000001819 -0.000000292 3 1 -0.000001756 -0.000017276 0.000000388 4 6 0.000032397 -0.000064843 -0.000019938 5 6 0.016475599 0.000075727 0.004007603 6 1 0.000010470 -0.000003829 -0.000000483 7 1 0.000030963 -0.000008838 0.000011710 8 1 0.000009967 -0.000018209 0.000009935 9 6 -0.016534066 0.000012227 -0.003991488 10 1 -0.000032335 -0.000001276 -0.000021672 11 1 0.000019624 0.000004973 0.000002413 12 6 -0.000008093 -0.000017606 -0.000013302 13 6 -0.003398195 0.000000796 -0.000799430 14 1 0.000013835 0.000002512 0.000007879 15 1 0.000022778 0.000003940 0.000008384 16 1 -0.000007702 -0.000001783 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.016534066 RMS 0.003538599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016088352 RMS 0.001803021 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071607 RMS(Int)= 0.00013932 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068989 1.205562 -0.253788 2 1 0 -1.348552 2.128839 0.218935 3 1 0 -0.874869 1.274226 -1.306402 4 6 0 -1.436049 0.004634 0.301588 5 6 0 -1.046393 -1.210157 -0.254442 6 1 0 -1.804042 0.001538 1.312669 7 1 0 -1.352205 -2.128816 0.211871 8 1 0 -0.893502 -1.276105 -1.315002 9 6 0 1.046492 -1.210154 0.254461 10 1 0 1.352254 -2.128824 -0.211865 11 1 0 0.893347 -1.276302 1.314964 12 6 0 1.435921 0.004610 -0.301604 13 6 0 1.069113 1.205585 0.253841 14 1 0 1.803273 0.001445 -1.312922 15 1 0 1.348332 2.128838 -0.219109 16 1 0 0.875391 1.274196 1.306529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074273 0.000000 3 H 1.072564 1.811461 0.000000 4 C 1.373100 2.127611 2.124245 0.000000 5 C 2.415825 3.385894 2.703368 1.391661 0.000000 6 H 2.108024 2.434981 3.056572 1.075971 2.120866 7 H 3.378629 4.257662 3.756820 2.136982 1.074665 8 H 2.704744 3.762137 2.550413 2.132607 1.073551 9 C 3.251040 4.109303 3.507145 2.764225 2.153869 10 H 4.120960 5.060399 4.211751 3.548227 2.568904 11 H 3.531486 4.221655 4.062430 2.844963 2.495997 12 C 2.778335 3.540706 2.821577 2.934630 2.764013 13 C 2.197537 2.588188 2.493619 2.778560 3.251081 14 H 3.289613 4.099560 2.965209 3.619373 3.272454 15 H 2.587872 2.732227 2.618242 3.540641 4.109117 16 H 2.493976 2.619007 3.144968 2.822135 3.507406 6 7 8 9 10 6 H 0.000000 7 H 2.440148 0.000000 8 H 3.060410 1.808001 0.000000 9 C 3.273155 2.568949 2.496226 0.000000 10 H 4.101810 2.737453 2.643381 1.074665 0.000000 11 H 2.984759 2.643122 3.179552 1.073543 1.807926 12 C 3.619841 3.548071 2.844894 1.391587 2.136959 13 C 3.290268 4.121016 3.531560 2.415845 3.378659 14 H 4.461665 4.101225 2.984081 2.120703 2.440040 15 H 4.099904 5.060263 4.221426 3.385889 4.257670 16 H 2.966321 4.212001 4.062690 2.703353 3.756789 11 12 13 14 15 11 H 0.000000 12 C 2.132701 0.000000 13 C 2.704929 1.373101 0.000000 14 H 3.060456 1.075975 2.108006 0.000000 15 H 3.762362 2.127633 1.074263 2.434995 0.000000 16 H 2.550575 2.124179 1.072562 3.056531 1.811534 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 -1.068984 -1.205577 0.253788 2 1 0 -1.348544 -2.128854 -0.218936 3 1 0 -0.874865 -1.274240 1.306402 4 6 0 -1.436049 -0.004651 -0.301588 5 6 0 -1.046398 1.210142 0.254442 6 1 0 -1.804042 -0.001555 -1.312669 7 1 0 -1.352213 2.128801 -0.211871 8 1 0 -0.893507 1.276091 1.315002 9 6 0 1.046487 1.210148 -0.254461 10 1 0 1.352246 2.128819 0.211865 11 1 0 0.893342 1.276295 -1.314964 12 6 0 1.435921 -0.004615 0.301604 13 6 0 1.069118 -1.205591 -0.253841 14 1 0 1.803273 -0.001449 1.312922 15 1 0 1.348340 -2.128844 0.219109 16 1 0 0.875396 -1.274203 -1.306529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5648885 3.7124830 2.3491892 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2605269996 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= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\Chair TS\chair_ts_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000013 -0.000002 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=4724521. 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) = -231.616432153 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0021 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 0.003543219 0.000156107 0.000732390 2 1 -0.000048285 0.000002796 -0.000019447 3 1 -0.000087848 -0.000005167 -0.000018703 4 6 -0.000106738 -0.000336112 -0.000027150 5 6 0.016274389 0.000212948 0.004047102 6 1 0.000013980 -0.000011803 0.000001227 7 1 0.000047550 -0.000008464 0.000024842 8 1 0.000024667 -0.000013952 0.000015390 9 6 -0.016332798 0.000150872 -0.004030550 10 1 -0.000048458 -0.000002291 -0.000035792 11 1 0.000004963 0.000010124 -0.000003673 12 6 0.000130713 -0.000290052 -0.000004986 13 6 -0.003567466 0.000125364 -0.000733003 14 1 0.000010306 -0.000005606 0.000006218 15 1 0.000063540 0.000004928 0.000027515 16 1 0.000078266 0.000010307 0.000018621 ------------------------------------------------------------------- Cartesian Forces: Max 0.016332798 RMS 0.003508799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015921945 RMS 0.001783727 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071322 RMS(Int)= 0.00014001 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070073 1.205633 -0.254156 2 1 0 -1.350240 2.128830 0.218365 3 1 0 -0.875955 1.274264 -1.306772 4 6 0 -1.436061 0.004567 0.301589 5 6 0 -1.045312 -1.210071 -0.254066 6 1 0 -1.804055 0.001369 1.312669 7 1 0 -1.350534 -2.128824 0.212450 8 1 0 -0.892419 -1.276051 -1.314622 9 6 0 1.045410 -1.210066 0.254088 10 1 0 1.350578 -2.128824 -0.212441 11 1 0 0.892267 -1.276264 1.314588 12 6 0 1.435933 0.004546 -0.301607 13 6 0 1.070199 1.205658 0.254206 14 1 0 1.803283 0.001279 -1.312926 15 1 0 1.350021 2.128832 -0.218541 16 1 0 0.876481 1.274236 1.306898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074273 0.000000 3 H 1.072564 1.811428 0.000000 4 C 1.373083 2.127624 2.124305 0.000000 5 C 2.415830 3.385916 2.703477 1.391683 0.000000 6 H 2.108061 2.435064 3.056649 1.075971 2.120834 7 H 3.378606 4.257657 3.756895 2.136964 1.074665 8 H 2.704608 3.762029 2.550380 2.132526 1.073549 9 C 3.251028 4.109579 3.507110 2.763203 2.151590 10 H 4.120667 5.060398 4.211415 3.546962 2.566346 11 H 3.531507 4.221990 4.062428 2.843906 2.493846 12 C 2.779375 3.541993 2.822652 2.934654 2.762993 13 C 2.199817 2.590764 2.495772 2.779605 3.251073 14 H 3.290537 4.100736 2.966284 3.619395 3.271551 15 H 2.590448 2.735379 2.620974 3.541933 4.109399 16 H 2.496130 2.621740 3.146792 2.823218 3.507375 6 7 8 9 10 6 H 0.000000 7 H 2.440058 0.000000 8 H 3.060317 1.808048 0.000000 9 C 3.272250 2.566397 2.494069 0.000000 10 H 4.100658 2.734325 2.640655 1.074659 0.000000 11 H 2.983706 2.640401 3.177710 1.073543 1.807961 12 C 3.619865 3.546818 2.843826 1.391614 2.136938 13 C 3.291199 4.120735 3.531568 2.415852 3.378631 14 H 4.461685 4.100081 2.983016 2.120675 2.439949 15 H 4.101085 5.060275 4.221749 3.385914 4.257661 16 H 2.967406 4.211678 4.062676 2.703462 3.756858 11 12 13 14 15 11 H 0.000000 12 C 2.132635 0.000000 13 C 2.704811 1.373084 0.000000 14 H 3.060375 1.075975 2.108043 0.000000 15 H 3.762274 2.127645 1.074263 2.435079 0.000000 16 H 2.550561 2.124238 1.072562 3.056609 1.811501 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 -1.070054 -1.205640 0.254155 2 1 0 -1.350207 -2.128841 -0.218366 3 1 0 -0.875935 -1.274268 1.306772 4 6 0 -1.436061 -0.004580 -0.301589 5 6 0 -1.045331 1.210064 0.254066 6 1 0 -1.804055 -0.001387 -1.312669 7 1 0 -1.350567 2.128812 -0.212450 8 1 0 -0.892439 1.276047 1.314621 9 6 0 1.045391 1.210093 -0.254088 10 1 0 1.350545 2.128855 0.212440 11 1 0 0.892247 1.276288 -1.314588 12 6 0 1.435933 -0.004514 0.301607 13 6 0 1.070218 -1.205632 -0.254207 14 1 0 1.803283 -0.001241 1.312926 15 1 0 1.350054 -2.128801 0.218541 16 1 0 0.876501 -1.274213 -1.306898 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5649338 3.7124229 2.3491744 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2606762497 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= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\Chair TS\chair_ts_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000006 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=4724521. 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) = -231.616490682 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0021 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 0.003168570 -0.000109832 0.000839726 2 1 0.000007935 0.000002061 0.000011596 3 1 0.000012650 -0.000020598 0.000007036 4 6 -0.000101643 0.000217742 -0.000023487 5 6 0.016677621 -0.000054347 0.003947328 6 1 0.000012372 0.000004996 0.000000902 7 1 -0.000017082 -0.000010018 -0.000011098 8 1 -0.000076301 -0.000033258 -0.000011801 9 6 -0.016735907 -0.000112554 -0.003929541 10 1 0.000017546 -0.000007694 -0.000002581 11 1 0.000106011 -0.000006709 0.000021779 12 6 0.000124652 0.000260804 -0.000005463 13 6 -0.003193162 -0.000140368 -0.000840381 14 1 0.000011801 0.000010785 0.000006657 15 1 0.000007169 0.000004198 -0.000003590 16 1 -0.000022232 -0.000005209 -0.000007081 ------------------------------------------------------------------- Cartesian Forces: Max 0.016735907 RMS 0.003568131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016010058 RMS 0.001791521 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04920 0.00774 0.01525 0.01801 0.02364 Eigenvalues --- 0.02405 0.03537 0.04636 0.05903 0.06047 Eigenvalues --- 0.06268 0.06325 0.06779 0.06998 0.07232 Eigenvalues --- 0.07705 0.07901 0.08044 0.08370 0.08457 Eigenvalues --- 0.08961 0.09421 0.11212 0.13914 0.15123 Eigenvalues --- 0.15435 0.16914 0.22055 0.35899 0.36485 Eigenvalues --- 0.36486 0.36647 0.36695 0.36697 0.36768 Eigenvalues --- 0.36787 0.36908 0.36909 0.43778 0.46698 Eigenvalues --- 0.49146 0.49923 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A6 A18 1 0.64148 -0.58515 0.11158 0.11119 -0.11066 A12 R12 R5 D16 D34 1 -0.11049 -0.09497 -0.09497 -0.09235 -0.09220 RFO step: Lambda0=1.557281894D-03 Lambda=-5.48041098D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.713 Iteration 1 RMS(Cart)= 0.02486783 RMS(Int)= 0.00698034 Iteration 2 RMS(Cart)= 0.00968902 RMS(Int)= 0.00029326 Iteration 3 RMS(Cart)= 0.00001942 RMS(Int)= 0.00029305 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03008 0.00000 0.00000 0.00055 0.00055 2.03063 R2 2.02685 0.00000 0.00000 0.00033 0.00033 2.02718 R3 2.59476 -0.00002 0.00000 0.01333 0.01331 2.60808 R4 4.15740 -0.00439 0.00000 -0.26809 -0.26810 3.88930 R5 2.62988 -0.00001 0.00000 -0.00897 -0.00896 2.62092 R6 2.03329 0.00000 0.00000 0.00010 0.00010 2.03339 R7 2.03082 0.00000 0.00000 0.00040 0.00040 2.03123 R8 2.02872 -0.00003 0.00000 -0.00017 -0.00018 2.02854 R9 4.07057 -0.01609 0.00000 -0.10976 -0.10975 3.96082 R10 2.03083 -0.00006 0.00000 0.00048 0.00047 2.03130 R11 2.02870 0.00000 0.00000 -0.00017 -0.00017 2.02853 R12 2.62974 0.00007 0.00000 -0.00897 -0.00895 2.62079 R13 2.59477 -0.00003 0.00000 0.01333 0.01332 2.60808 R14 2.03330 0.00000 0.00000 0.00008 0.00008 2.03338 R15 2.03006 0.00001 0.00000 0.00055 0.00055 2.03062 R16 2.02685 0.00000 0.00000 0.00033 0.00033 2.02718 A1 2.00855 -0.00007 0.00000 -0.00931 -0.00998 1.99857 A2 2.09919 0.00006 0.00000 -0.00990 -0.01053 2.08866 A3 1.72319 0.00075 0.00000 0.00589 0.00592 1.72912 A4 2.09598 0.00016 0.00000 -0.00973 -0.01114 2.08484 A5 1.62148 0.00013 0.00000 0.02900 0.02910 1.65058 A6 1.73781 -0.00118 0.00000 0.03339 0.03360 1.77141 A7 2.12587 0.00001 0.00000 -0.01479 -0.01533 2.11053 A8 2.06469 0.00011 0.00000 0.00287 0.00278 2.06747 A9 2.05857 -0.00012 0.00000 0.00238 0.00230 2.06087 A10 2.08647 -0.00007 0.00000 -0.00396 -0.00396 2.08251 A11 2.08076 -0.00025 0.00000 -0.00156 -0.00172 2.07904 A12 1.74985 0.00119 0.00000 0.00445 0.00469 1.75454 A13 2.00062 0.00015 0.00000 -0.00286 -0.00289 1.99773 A14 1.74540 -0.00074 0.00000 0.00877 0.00866 1.75407 A15 1.66592 -0.00016 0.00000 0.00350 0.00345 1.66937 A16 1.74535 -0.00076 0.00000 0.00873 0.00862 1.75397 A17 1.66568 -0.00012 0.00000 0.00381 0.00377 1.66944 A18 1.74969 0.00121 0.00000 0.00453 0.00477 1.75446 A19 2.00050 0.00009 0.00000 -0.00289 -0.00294 1.99757 A20 2.08654 -0.00009 0.00000 -0.00394 -0.00395 2.08258 A21 2.08103 -0.00019 0.00000 -0.00171 -0.00186 2.07917 A22 2.12599 -0.00003 0.00000 -0.01483 -0.01538 2.11061 A23 2.05841 -0.00009 0.00000 0.00232 0.00225 2.06066 A24 2.06465 0.00012 0.00000 0.00296 0.00288 2.06753 A25 1.73760 -0.00119 0.00000 0.03347 0.03368 1.77128 A26 1.72285 0.00077 0.00000 0.00601 0.00605 1.72890 A27 1.62186 0.00013 0.00000 0.02887 0.02898 1.65083 A28 2.09924 0.00005 0.00000 -0.00992 -0.01055 2.08869 A29 2.09587 0.00017 0.00000 -0.00968 -0.01109 2.08478 A30 2.00870 -0.00008 0.00000 -0.00937 -0.01004 1.99865 D1 -3.09627 0.00034 0.00000 -0.00274 -0.00262 -3.09889 D2 -0.23789 0.00032 0.00000 -0.04103 -0.04082 -0.27872 D3 0.48337 -0.00004 0.00000 0.07518 0.07486 0.55823 D4 -2.94143 -0.00006 0.00000 0.03689 0.03665 -2.90478 D5 -1.24514 0.00049 0.00000 0.02288 0.02281 -1.22233 D6 1.61323 0.00047 0.00000 -0.01541 -0.01539 1.59784 D7 3.10492 0.00005 0.00000 0.00345 0.00358 3.10850 D8 -1.03340 -0.00001 0.00000 0.00454 0.00465 -1.02875 D9 0.99008 0.00004 0.00000 0.00142 0.00123 0.99130 D10 -1.15496 0.00011 0.00000 0.00040 0.00023 -1.15473 D11 0.98990 0.00004 0.00000 0.00149 0.00130 0.99120 D12 3.01338 0.00009 0.00000 -0.00162 -0.00213 3.01126 D13 0.95994 0.00011 0.00000 0.00238 0.00254 0.96248 D14 3.10480 0.00005 0.00000 0.00347 0.00361 3.10841 D15 -1.15490 0.00010 0.00000 0.00036 0.00019 -1.15472 D16 3.13888 0.00032 0.00000 -0.02744 -0.02734 3.11154 D17 -0.52664 0.00001 0.00000 -0.04587 -0.04581 -0.57246 D18 1.25760 0.00047 0.00000 -0.03948 -0.03939 1.21821 D19 0.27955 0.00030 0.00000 0.01063 0.01063 0.29018 D20 2.89721 -0.00001 0.00000 -0.00780 -0.00784 2.88937 D21 -1.60173 0.00045 0.00000 -0.00141 -0.00141 -1.60314 D22 -3.10204 0.00002 0.00000 -0.00357 -0.00348 -3.10552 D23 1.15282 0.00011 0.00000 -0.00318 -0.00308 1.14974 D24 -0.95986 0.00007 0.00000 -0.00343 -0.00324 -0.96310 D25 1.03896 -0.00004 0.00000 -0.00368 -0.00370 1.03526 D26 -0.98936 0.00004 0.00000 -0.00330 -0.00330 -0.99266 D27 -3.10203 0.00000 0.00000 -0.00354 -0.00346 -3.10550 D28 -0.98954 -0.00001 0.00000 -0.00326 -0.00328 -0.99283 D29 -3.01786 0.00007 0.00000 -0.00288 -0.00289 -3.02075 D30 1.15264 0.00003 0.00000 -0.00313 -0.00305 1.14960 D31 -1.46429 0.00038 0.00000 0.00238 0.00248 -1.46181 D32 1.25790 0.00048 0.00000 -0.03960 -0.03950 1.21840 D33 -1.60111 0.00047 0.00000 -0.00159 -0.00159 -1.60270 D34 3.13905 0.00032 0.00000 -0.02755 -0.02746 3.11159 D35 0.28004 0.00030 0.00000 0.01045 0.01045 0.29049 D36 -0.52604 -0.00005 0.00000 -0.04637 -0.04632 -0.57235 D37 2.89814 -0.00007 0.00000 -0.00836 -0.00841 2.88973 D38 -1.24542 0.00049 0.00000 0.02300 0.02293 -1.22249 D39 -3.09601 0.00033 0.00000 -0.00281 -0.00270 -3.09870 D40 0.48339 -0.00004 0.00000 0.07522 0.07489 0.55828 D41 1.61263 0.00047 0.00000 -0.01525 -0.01524 1.59739 D42 -0.23796 0.00031 0.00000 -0.04107 -0.04086 -0.27883 D43 -2.94175 -0.00006 0.00000 0.03696 0.03672 -2.90504 Item Value Threshold Converged? Maximum Force 0.016088 0.000450 NO RMS Force 0.001803 0.000300 NO Maximum Displacement 0.131256 0.001800 NO RMS Displacement 0.033203 0.001200 NO Predicted change in Energy=-2.053283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.000808 1.201504 -0.239381 2 1 0 -1.287022 2.125339 0.228907 3 1 0 -0.835719 1.271150 -1.297048 4 6 0 -1.413916 0.002657 0.305486 5 6 0 -1.018190 -1.205856 -0.248119 6 1 0 -1.786234 -0.000475 1.315037 7 1 0 -1.332325 -2.124271 0.213613 8 1 0 -0.868386 -1.270284 -1.309120 9 6 0 1.018199 -1.205848 0.248100 10 1 0 1.332252 -2.124320 -0.213662 11 1 0 0.868476 -1.270434 1.309097 12 6 0 1.413795 0.002628 -0.305504 13 6 0 1.000852 1.201510 0.239420 14 1 0 1.785659 -0.000651 -1.315216 15 1 0 1.286854 2.125328 -0.229018 16 1 0 0.836034 1.271136 1.297130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074562 0.000000 3 H 1.072737 1.806061 0.000000 4 C 1.380135 2.127851 2.124030 0.000000 5 C 2.407439 3.375898 2.696128 1.386932 0.000000 6 H 2.116096 2.438847 3.056713 1.076022 2.118087 7 H 3.372816 4.249880 3.749346 2.130474 1.074878 8 H 2.696593 3.751138 2.541672 2.127189 1.073460 9 C 3.179523 4.051076 3.458325 2.716423 2.095975 10 H 4.062627 5.011593 4.171695 3.512119 2.523755 11 H 3.464460 4.164643 4.019443 2.799519 2.447161 12 C 2.696662 3.476480 2.766338 2.892967 2.716299 13 C 2.058128 2.467374 2.395533 2.696797 3.179565 14 H 3.219782 4.042959 2.913663 3.586637 3.233077 15 H 2.467175 2.614294 2.525000 3.476433 4.050973 16 H 2.395767 2.525495 3.086182 2.766707 3.458530 6 7 8 9 10 6 H 0.000000 7 H 2.435093 0.000000 8 H 3.056314 1.806447 0.000000 9 C 3.233593 2.523816 2.447098 0.000000 10 H 4.070945 2.698616 2.602348 1.074916 0.000000 11 H 2.942842 2.602431 3.141934 1.073454 1.806379 12 C 3.586969 3.512030 2.799268 1.386863 2.130491 13 C 3.220181 4.062659 3.464360 2.407436 3.372871 14 H 4.435837 4.070492 2.942101 2.117889 2.434948 15 H 4.043144 5.011498 4.164356 3.375878 4.249919 16 H 2.914378 4.171880 4.019503 2.696127 3.749380 11 12 13 14 15 11 H 0.000000 12 C 2.127203 0.000000 13 C 2.696709 1.380139 0.000000 14 H 3.056238 1.076017 2.116130 0.000000 15 H 3.751271 2.127868 1.074556 2.438938 0.000000 16 H 2.541805 2.123996 1.072737 3.056728 1.806104 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997582 -1.201822 0.252752 2 1 0 -1.290097 -2.125642 -0.211655 3 1 0 -0.818366 -1.271468 1.308118 4 6 0 -1.417858 -0.002952 -0.286554 5 6 0 -1.014680 1.205540 0.261695 6 1 0 -1.803645 0.000195 -1.291034 7 1 0 -1.334898 2.123972 -0.195804 8 1 0 -0.850694 1.269967 1.320597 9 6 0 1.014890 1.205386 -0.261715 10 1 0 1.335154 2.123841 0.195794 11 1 0 0.850995 1.269971 -1.320616 12 6 0 1.417772 -0.003112 0.286561 13 6 0 0.997495 -1.201971 -0.252777 14 1 0 1.803108 0.000152 1.291210 15 1 0 1.289673 -2.125804 0.211804 16 1 0 0.818540 -1.271597 -1.308188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5994759 3.9239740 2.4364320 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8527791341 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= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\Chair TS\chair_ts_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000004 -0.006071 0.000042 Ang= 0.70 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=4724551. 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) = -231.618576636 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0017 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 0.007457377 0.005303733 -0.001065982 2 1 -0.001488012 0.000408314 -0.000499202 3 1 -0.002189653 0.000240703 -0.000954478 4 6 -0.002247388 -0.007415242 0.000892911 5 6 0.002985013 0.001985983 0.002415594 6 1 0.000119050 0.000290208 -0.000070293 7 1 0.000553676 -0.000474406 0.000069476 8 1 0.000568076 -0.000340651 0.000019795 9 6 -0.003005730 0.001898253 -0.002386890 10 1 -0.000559017 -0.000443816 -0.000070888 11 1 -0.000568505 -0.000325143 -0.000010857 12 6 0.002263099 -0.007382010 -0.000925254 13 6 -0.007466380 0.005285585 0.001060160 14 1 -0.000101929 0.000311156 0.000068432 15 1 0.001499847 0.000409351 0.000504638 16 1 0.002180477 0.000247984 0.000952841 ------------------------------------------------------------------- Cartesian Forces: Max 0.007466380 RMS 0.002688480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006496287 RMS 0.001256247 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.05530 0.00796 0.01514 0.01987 0.02376 Eigenvalues --- 0.02432 0.03540 0.04565 0.05980 0.06022 Eigenvalues --- 0.06222 0.06336 0.06883 0.06953 0.07289 Eigenvalues --- 0.07683 0.07848 0.08097 0.08358 0.08586 Eigenvalues --- 0.09094 0.09492 0.11363 0.14144 0.14916 Eigenvalues --- 0.15267 0.16927 0.22067 0.35885 0.36485 Eigenvalues --- 0.36486 0.36647 0.36696 0.36698 0.36766 Eigenvalues --- 0.36787 0.36908 0.36910 0.43676 0.46608 Eigenvalues --- 0.49139 0.49972 Eigenvectors required to have negative eigenvalues: R4 R9 A25 A6 A18 1 -0.61897 0.58973 0.11384 0.11340 -0.10157 A12 D2 D42 D40 D3 1 -0.10143 -0.10113 -0.10102 0.10001 0.09998 RFO step: Lambda0=4.723104570D-06 Lambda=-1.54409419D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02067769 RMS(Int)= 0.00032573 Iteration 2 RMS(Cart)= 0.00025320 RMS(Int)= 0.00023458 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00023458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03063 0.00053 0.00000 0.00252 0.00252 2.03315 R2 2.02718 0.00062 0.00000 0.00246 0.00246 2.02964 R3 2.60808 0.00650 0.00000 0.01663 0.01660 2.62468 R4 3.88930 -0.00111 0.00000 -0.08651 -0.08656 3.80274 R5 2.62092 -0.00138 0.00000 0.00304 0.00307 2.62399 R6 2.03339 -0.00011 0.00000 -0.00039 -0.00039 2.03300 R7 2.03123 0.00027 0.00000 0.00161 0.00161 2.03284 R8 2.02854 0.00007 0.00000 0.00082 0.00080 2.02935 R9 3.96082 -0.00468 0.00000 -0.14911 -0.14906 3.81176 R10 2.03130 0.00022 0.00000 0.00156 0.00153 2.03283 R11 2.02853 0.00009 0.00000 0.00084 0.00084 2.02937 R12 2.62079 -0.00131 0.00000 0.00315 0.00320 2.62399 R13 2.60808 0.00648 0.00000 0.01661 0.01658 2.62467 R14 2.03338 -0.00010 0.00000 -0.00038 -0.00038 2.03300 R15 2.03062 0.00053 0.00000 0.00253 0.00253 2.03315 R16 2.02718 0.00062 0.00000 0.00246 0.00246 2.02964 A1 1.99857 -0.00039 0.00000 -0.01202 -0.01309 1.98548 A2 2.08866 0.00011 0.00000 -0.00860 -0.00905 2.07961 A3 1.72912 0.00101 0.00000 0.02450 0.02453 1.75365 A4 2.08484 -0.00061 0.00000 -0.01123 -0.01193 2.07291 A5 1.65058 0.00196 0.00000 0.03390 0.03399 1.68457 A6 1.77141 -0.00106 0.00000 0.00683 0.00687 1.77828 A7 2.11053 0.00030 0.00000 -0.00511 -0.00549 2.10504 A8 2.06747 -0.00049 0.00000 -0.00509 -0.00512 2.06235 A9 2.06087 0.00017 0.00000 0.00127 0.00121 2.06208 A10 2.08251 0.00013 0.00000 -0.00218 -0.00226 2.08025 A11 2.07904 0.00013 0.00000 -0.00315 -0.00346 2.07558 A12 1.75454 0.00091 0.00000 0.02169 0.02178 1.77632 A13 1.99773 -0.00004 0.00000 -0.00880 -0.00882 1.98891 A14 1.75407 -0.00059 0.00000 -0.00258 -0.00262 1.75145 A15 1.66937 -0.00081 0.00000 0.00721 0.00715 1.67652 A16 1.75397 -0.00059 0.00000 -0.00260 -0.00265 1.75133 A17 1.66944 -0.00081 0.00000 0.00737 0.00733 1.67677 A18 1.75446 0.00091 0.00000 0.02176 0.02185 1.77631 A19 1.99757 -0.00005 0.00000 -0.00879 -0.00885 1.98872 A20 2.08258 0.00012 0.00000 -0.00225 -0.00235 2.08024 A21 2.07917 0.00016 0.00000 -0.00319 -0.00346 2.07571 A22 2.11061 0.00028 0.00000 -0.00519 -0.00558 2.10504 A23 2.06066 0.00020 0.00000 0.00142 0.00137 2.06203 A24 2.06753 -0.00050 0.00000 -0.00514 -0.00517 2.06236 A25 1.77128 -0.00106 0.00000 0.00691 0.00694 1.77822 A26 1.72890 0.00102 0.00000 0.02466 0.02470 1.75359 A27 1.65083 0.00195 0.00000 0.03374 0.03383 1.68467 A28 2.08869 0.00010 0.00000 -0.00861 -0.00906 2.07963 A29 2.08478 -0.00061 0.00000 -0.01119 -0.01190 2.07288 A30 1.99865 -0.00039 0.00000 -0.01208 -0.01315 1.98551 D1 -3.09889 -0.00090 0.00000 -0.00344 -0.00329 -3.10218 D2 -0.27872 -0.00094 0.00000 -0.03464 -0.03440 -0.31312 D3 0.55823 0.00114 0.00000 0.06855 0.06824 0.62647 D4 -2.90478 0.00110 0.00000 0.03735 0.03713 -2.86765 D5 -1.22233 -0.00034 0.00000 0.02750 0.02746 -1.19487 D6 1.59784 -0.00038 0.00000 -0.00370 -0.00365 1.59419 D7 3.10850 -0.00031 0.00000 -0.00369 -0.00385 3.10464 D8 -1.02875 -0.00019 0.00000 -0.00215 -0.00240 -1.03116 D9 0.99130 -0.00001 0.00000 -0.00318 -0.00322 0.98808 D10 -1.15473 -0.00012 0.00000 -0.00465 -0.00460 -1.15934 D11 0.99120 0.00000 0.00000 -0.00311 -0.00315 0.98805 D12 3.01126 0.00019 0.00000 -0.00414 -0.00397 3.00729 D13 0.96248 -0.00043 0.00000 -0.00516 -0.00524 0.95723 D14 3.10841 -0.00031 0.00000 -0.00362 -0.00379 3.10462 D15 -1.15472 -0.00012 0.00000 -0.00465 -0.00461 -1.15933 D16 3.11154 -0.00036 0.00000 -0.01353 -0.01354 3.09800 D17 -0.57246 0.00008 0.00000 -0.04462 -0.04459 -0.61705 D18 1.21821 -0.00029 0.00000 -0.02377 -0.02380 1.19441 D19 0.29018 -0.00021 0.00000 0.01869 0.01870 0.30889 D20 2.88937 0.00024 0.00000 -0.01240 -0.01235 2.87702 D21 -1.60314 -0.00014 0.00000 0.00845 0.00843 -1.59471 D22 -3.10552 -0.00017 0.00000 0.00087 0.00084 -3.10468 D23 1.14974 0.00022 0.00000 0.00862 0.00869 1.15843 D24 -0.96310 0.00007 0.00000 0.00496 0.00495 -0.95815 D25 1.03526 -0.00041 0.00000 -0.00329 -0.00335 1.03192 D26 -0.99266 -0.00003 0.00000 0.00446 0.00450 -0.98816 D27 -3.10550 -0.00018 0.00000 0.00080 0.00076 -3.10474 D28 -0.99283 -0.00005 0.00000 0.00451 0.00452 -0.98831 D29 -3.02075 0.00034 0.00000 0.01226 0.01236 -3.00838 D30 1.14960 0.00019 0.00000 0.00860 0.00862 1.15822 D31 -1.46181 0.00015 0.00000 0.01162 0.01179 -1.45002 D32 1.21840 -0.00029 0.00000 -0.02388 -0.02390 1.19449 D33 -1.60270 -0.00013 0.00000 0.00822 0.00822 -1.59448 D34 3.11159 -0.00037 0.00000 -0.01365 -0.01366 3.09793 D35 0.29049 -0.00021 0.00000 0.01845 0.01847 0.30895 D36 -0.57235 0.00006 0.00000 -0.04495 -0.04494 -0.61730 D37 2.88973 0.00022 0.00000 -0.01285 -0.01282 2.87691 D38 -1.22249 -0.00034 0.00000 0.02760 0.02756 -1.19493 D39 -3.09870 -0.00091 0.00000 -0.00358 -0.00344 -3.10214 D40 0.55828 0.00113 0.00000 0.06851 0.06821 0.62648 D41 1.59739 -0.00037 0.00000 -0.00345 -0.00341 1.59398 D42 -0.27883 -0.00094 0.00000 -0.03464 -0.03440 -0.31323 D43 -2.90504 0.00110 0.00000 0.03746 0.03724 -2.86779 Item Value Threshold Converged? Maximum Force 0.006496 0.000450 NO RMS Force 0.001256 0.000300 NO Maximum Displacement 0.078110 0.001800 NO RMS Displacement 0.020665 0.001200 NO Predicted change in Energy=-8.120504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977875 1.206301 -0.236933 2 1 0 -1.290830 2.126742 0.223936 3 1 0 -0.845677 1.277912 -1.300395 4 6 0 -1.403335 -0.000109 0.304048 5 6 0 -0.980116 -1.206421 -0.237970 6 1 0 -1.777665 -0.000416 1.312639 7 1 0 -1.291126 -2.126891 0.223770 8 1 0 -0.838825 -1.277402 -1.300150 9 6 0 0.980026 -1.206419 0.237973 10 1 0 1.290917 -2.126898 -0.223823 11 1 0 0.839001 -1.277583 1.300191 12 6 0 1.403245 -0.000126 -0.304092 13 6 0 0.977867 1.206294 0.236909 14 1 0 1.777366 -0.000491 -1.312763 15 1 0 1.290775 2.126729 -0.224002 16 1 0 0.845773 1.277893 1.300385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075896 0.000000 3 H 1.074038 1.800628 0.000000 4 C 1.388921 2.131331 2.125690 0.000000 5 C 2.412723 3.379330 2.705315 1.388555 0.000000 6 H 2.120614 2.438665 3.054615 1.075815 2.120122 7 H 3.379430 4.253634 3.756886 2.131253 1.075731 8 H 2.705282 3.757040 2.555323 2.126877 1.073885 9 C 3.143267 4.033231 3.445529 2.672071 2.017097 10 H 4.032096 4.995934 4.161342 3.472877 2.450524 11 H 3.439981 4.157395 4.016434 2.766281 2.383315 12 C 2.670151 3.472812 2.771940 2.871711 2.672064 13 C 2.012324 2.448342 2.386157 2.670213 3.143310 14 H 3.194544 4.037375 2.918017 3.568044 3.195803 15 H 2.448290 2.620178 2.538413 3.472824 4.033240 16 H 2.386244 2.538575 3.102428 2.772086 3.445609 6 7 8 9 10 6 H 0.000000 7 H 2.438083 0.000000 8 H 3.055942 1.802372 0.000000 9 C 3.195967 2.450634 2.383082 0.000000 10 H 4.037181 2.620551 2.532967 1.075728 0.000000 11 H 2.911744 2.533269 3.094653 1.073898 1.802271 12 C 3.568194 3.472953 2.765943 1.388557 2.131248 13 C 3.194730 4.032199 3.439719 2.412714 3.379414 14 H 4.419387 4.037098 2.911205 2.120093 2.438037 15 H 4.037491 4.995998 4.157090 3.379328 4.253626 16 H 2.918330 4.161489 4.016240 2.705281 3.756855 11 12 13 14 15 11 H 0.000000 12 C 2.126967 0.000000 13 C 2.705457 1.388913 0.000000 14 H 3.055981 1.075817 2.120616 0.000000 15 H 3.757206 2.131332 1.075895 2.438696 0.000000 16 H 2.555485 2.125666 1.074037 3.054615 1.800640 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972823 -1.206482 0.256242 2 1 0 -1.294749 -2.126955 -0.198342 3 1 0 -0.819567 -1.278085 1.316875 4 6 0 -1.409055 -0.000116 -0.276190 5 6 0 -0.975310 1.206239 0.257345 6 1 0 -1.803300 0.000157 -1.277164 7 1 0 -1.295512 2.126678 -0.198133 8 1 0 -0.813003 1.277229 1.316517 9 6 0 0.975014 1.206458 -0.257352 10 1 0 1.294895 2.126968 0.198200 11 1 0 0.812958 1.277613 -1.316565 12 6 0 1.409027 0.000208 0.276209 13 6 0 0.973144 -1.206256 -0.256267 14 1 0 1.803065 0.000608 1.277266 15 1 0 1.295227 -2.126659 0.198344 16 1 0 0.820007 -1.277862 -1.316916 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908478 4.0551270 2.4787543 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0085589042 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= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\Chair TS\chair_ts_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000007 -0.003284 -0.000091 Ang= -0.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+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=4724635. 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) = -231.619293773 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0016 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 0.000972616 0.000586256 -0.000656945 2 1 -0.000412129 -0.000142466 0.000109656 3 1 -0.000124724 0.000139538 -0.000269132 4 6 -0.001603466 -0.001147201 0.000750124 5 6 -0.000250225 0.000729405 -0.000406934 6 1 0.000047228 -0.000013841 0.000108702 7 1 -0.000432414 0.000032942 -0.000047305 8 1 -0.000624400 -0.000180521 -0.000275964 9 6 0.000264784 0.000702862 0.000418461 10 1 0.000438525 0.000032615 0.000036017 11 1 0.000608355 -0.000158087 0.000267947 12 6 0.001599369 -0.001158134 -0.000747609 13 6 -0.000974101 0.000586885 0.000658669 14 1 -0.000043909 -0.000010339 -0.000106582 15 1 0.000414039 -0.000142123 -0.000108435 16 1 0.000120453 0.000142209 0.000269330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001603466 RMS 0.000574716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001894171 RMS 0.000336858 Search for a saddle point. Step number 3 out of a maximum of 99 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 --- -0.05599 0.00809 0.01482 0.02077 0.02384 Eigenvalues --- 0.02477 0.03529 0.04500 0.05976 0.06025 Eigenvalues --- 0.06164 0.06399 0.06849 0.07109 0.07281 Eigenvalues --- 0.07690 0.07886 0.08012 0.08457 0.08649 Eigenvalues --- 0.09211 0.09732 0.11501 0.14421 0.14763 Eigenvalues --- 0.15125 0.16976 0.22072 0.35869 0.36485 Eigenvalues --- 0.36486 0.36647 0.36696 0.36697 0.36767 Eigenvalues --- 0.36787 0.36908 0.36911 0.43623 0.46575 Eigenvalues --- 0.49127 0.49925 Eigenvectors required to have negative eigenvalues: R4 R9 A25 A6 D40 1 -0.64048 0.56079 0.11668 0.11618 0.11397 D3 D2 D42 R13 R3 1 0.11392 -0.10688 -0.10674 0.10220 0.10218 RFO step: Lambda0=1.803042331D-05 Lambda=-7.29740113D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00435375 RMS(Int)= 0.00000810 Iteration 2 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000548 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03315 0.00004 0.00000 -0.00001 -0.00001 2.03314 R2 2.02964 0.00026 0.00000 0.00053 0.00053 2.03017 R3 2.62468 0.00103 0.00000 -0.00010 -0.00010 2.62458 R4 3.80274 0.00062 0.00000 0.02333 0.02333 3.82607 R5 2.62399 -0.00021 0.00000 0.00074 0.00074 2.62472 R6 2.03300 0.00009 0.00000 0.00023 0.00023 2.03323 R7 2.03284 0.00008 0.00000 0.00013 0.00013 2.03297 R8 2.02935 0.00021 0.00000 0.00054 0.00054 2.02989 R9 3.81176 0.00189 0.00000 0.00583 0.00583 3.81759 R10 2.03283 0.00009 0.00000 0.00015 0.00015 2.03298 R11 2.02937 0.00020 0.00000 0.00052 0.00052 2.02989 R12 2.62399 -0.00023 0.00000 0.00072 0.00072 2.62471 R13 2.62467 0.00103 0.00000 -0.00009 -0.00009 2.62458 R14 2.03300 0.00008 0.00000 0.00023 0.00023 2.03323 R15 2.03315 0.00005 0.00000 -0.00001 -0.00001 2.03314 R16 2.02964 0.00026 0.00000 0.00054 0.00054 2.03017 A1 1.98548 0.00003 0.00000 0.00119 0.00119 1.98668 A2 2.07961 -0.00034 0.00000 -0.00244 -0.00244 2.07717 A3 1.75365 0.00013 0.00000 0.00145 0.00145 1.75510 A4 2.07291 0.00010 0.00000 0.00252 0.00252 2.07543 A5 1.68457 0.00008 0.00000 -0.00215 -0.00215 1.68242 A6 1.77828 0.00017 0.00000 -0.00140 -0.00140 1.77687 A7 2.10504 -0.00041 0.00000 -0.00200 -0.00201 2.10303 A8 2.06235 0.00013 0.00000 0.00078 0.00078 2.06313 A9 2.06208 0.00023 0.00000 0.00074 0.00074 2.06282 A10 2.08025 -0.00038 0.00000 -0.00311 -0.00312 2.07713 A11 2.07558 0.00010 0.00000 -0.00063 -0.00065 2.07493 A12 1.77632 0.00010 0.00000 0.00226 0.00226 1.77858 A13 1.98891 -0.00008 0.00000 -0.00181 -0.00183 1.98708 A14 1.75145 0.00032 0.00000 0.00238 0.00238 1.75383 A15 1.67652 0.00024 0.00000 0.00562 0.00562 1.68214 A16 1.75133 0.00033 0.00000 0.00245 0.00245 1.75378 A17 1.67677 0.00023 0.00000 0.00545 0.00545 1.68222 A18 1.77631 0.00010 0.00000 0.00226 0.00226 1.77857 A19 1.98872 -0.00006 0.00000 -0.00165 -0.00167 1.98705 A20 2.08024 -0.00037 0.00000 -0.00309 -0.00310 2.07714 A21 2.07571 0.00009 0.00000 -0.00075 -0.00077 2.07494 A22 2.10504 -0.00041 0.00000 -0.00200 -0.00200 2.10303 A23 2.06203 0.00023 0.00000 0.00077 0.00077 2.06280 A24 2.06236 0.00013 0.00000 0.00077 0.00077 2.06313 A25 1.77822 0.00018 0.00000 -0.00136 -0.00136 1.77686 A26 1.75359 0.00014 0.00000 0.00147 0.00147 1.75506 A27 1.68467 0.00007 0.00000 -0.00220 -0.00220 1.68247 A28 2.07963 -0.00034 0.00000 -0.00245 -0.00245 2.07718 A29 2.07288 0.00010 0.00000 0.00253 0.00253 2.07542 A30 1.98551 0.00003 0.00000 0.00118 0.00118 1.98668 D1 -3.10218 -0.00017 0.00000 0.00070 0.00070 -3.10148 D2 -0.31312 -0.00031 0.00000 -0.00065 -0.00065 -0.31377 D3 0.62647 0.00019 0.00000 -0.00202 -0.00202 0.62445 D4 -2.86765 0.00006 0.00000 -0.00338 -0.00338 -2.87103 D5 -1.19487 -0.00004 0.00000 0.00051 0.00052 -1.19435 D6 1.59419 -0.00017 0.00000 -0.00084 -0.00084 1.59335 D7 3.10464 0.00003 0.00000 -0.00029 -0.00029 3.10435 D8 -1.03116 -0.00022 0.00000 -0.00288 -0.00288 -1.03404 D9 0.98808 -0.00015 0.00000 -0.00191 -0.00192 0.98617 D10 -1.15934 0.00011 0.00000 0.00070 0.00070 -1.15864 D11 0.98805 -0.00014 0.00000 -0.00189 -0.00189 0.98616 D12 3.00729 -0.00006 0.00000 -0.00092 -0.00092 3.00636 D13 0.95723 0.00029 0.00000 0.00232 0.00232 0.95955 D14 3.10462 0.00003 0.00000 -0.00027 -0.00027 3.10435 D15 -1.15933 0.00011 0.00000 0.00069 0.00069 -1.15863 D16 3.09800 0.00011 0.00000 0.00378 0.00378 3.10178 D17 -0.61705 -0.00058 0.00000 -0.00723 -0.00723 -0.62427 D18 1.19441 -0.00019 0.00000 0.00067 0.00067 1.19508 D19 0.30889 0.00026 0.00000 0.00513 0.00513 0.31402 D20 2.87702 -0.00043 0.00000 -0.00588 -0.00588 2.87115 D21 -1.59471 -0.00004 0.00000 0.00202 0.00202 -1.59269 D22 -3.10468 -0.00015 0.00000 0.00027 0.00027 -3.10442 D23 1.15843 -0.00021 0.00000 0.00009 0.00009 1.15852 D24 -0.95815 -0.00040 0.00000 -0.00137 -0.00138 -0.95953 D25 1.03192 0.00010 0.00000 0.00195 0.00196 1.03387 D26 -0.98816 0.00004 0.00000 0.00178 0.00178 -0.98638 D27 -3.10474 -0.00014 0.00000 0.00031 0.00031 -3.10442 D28 -0.98831 0.00006 0.00000 0.00191 0.00191 -0.98640 D29 -3.00838 0.00000 0.00000 0.00173 0.00173 -3.00665 D30 1.15822 -0.00019 0.00000 0.00027 0.00027 1.15849 D31 -1.45002 -0.00006 0.00000 0.00180 0.00180 -1.44822 D32 1.19449 -0.00020 0.00000 0.00062 0.00062 1.19511 D33 -1.59448 -0.00005 0.00000 0.00190 0.00190 -1.59259 D34 3.09793 0.00011 0.00000 0.00381 0.00381 3.10174 D35 0.30895 0.00026 0.00000 0.00509 0.00509 0.31404 D36 -0.61730 -0.00057 0.00000 -0.00704 -0.00703 -0.62433 D37 2.87691 -0.00042 0.00000 -0.00576 -0.00576 2.87116 D38 -1.19493 -0.00003 0.00000 0.00054 0.00055 -1.19438 D39 -3.10214 -0.00017 0.00000 0.00068 0.00068 -3.10146 D40 0.62648 0.00019 0.00000 -0.00203 -0.00203 0.62445 D41 1.59398 -0.00017 0.00000 -0.00074 -0.00073 1.59325 D42 -0.31323 -0.00031 0.00000 -0.00060 -0.00060 -0.31383 D43 -2.86779 0.00006 0.00000 -0.00331 -0.00331 -2.87110 Item Value Threshold Converged? Maximum Force 0.001894 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.014914 0.001800 NO RMS Displacement 0.004355 0.001200 NO Predicted change in Energy=-2.746108D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983764 1.205845 -0.238859 2 1 0 -1.298703 2.125279 0.222660 3 1 0 -0.848742 1.277983 -1.302216 4 6 0 -1.407997 -0.000145 0.303880 5 6 0 -0.981649 -1.205786 -0.238174 6 1 0 -1.781600 -0.000337 1.312870 7 1 0 -1.295219 -2.125394 0.223717 8 1 0 -0.846513 -1.277748 -1.301378 9 6 0 0.981574 -1.205806 0.238149 10 1 0 1.295069 -2.125436 -0.223765 11 1 0 0.846523 -1.277789 1.301365 12 6 0 1.407930 -0.000180 -0.303918 13 6 0 0.983744 1.205821 0.238835 14 1 0 1.781434 -0.000396 -1.312945 15 1 0 1.298667 2.125252 -0.222697 16 1 0 0.848768 1.277949 1.302200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075892 0.000000 3 H 1.074320 1.801561 0.000000 4 C 1.388867 2.129781 2.127422 0.000000 5 C 2.411632 3.377704 2.705357 1.388945 0.000000 6 H 2.121150 2.437210 3.056632 1.075936 2.121030 7 H 3.377593 4.250675 3.756433 2.129749 1.075801 8 H 2.704814 3.756030 2.555731 2.127061 1.074171 9 C 3.147405 4.036835 3.448476 2.677311 2.020180 10 H 4.036180 4.999553 4.164402 3.478771 2.455485 11 H 3.448287 4.164910 4.023000 2.776727 2.391145 12 C 2.679353 3.481483 2.779004 2.880775 2.677292 13 C 2.024668 2.460738 2.395423 2.679368 3.147404 14 H 3.202344 4.045222 2.924413 3.575836 3.200426 15 H 2.460704 2.635275 2.548449 3.481469 4.036817 16 H 2.395461 2.548530 3.108781 2.779057 3.448495 6 7 8 9 10 6 H 0.000000 7 H 2.436943 0.000000 8 H 3.056217 1.801598 0.000000 9 C 3.200518 2.455532 2.391072 0.000000 10 H 4.042672 2.628656 2.542873 1.075808 0.000000 11 H 2.922165 2.542994 3.104939 1.074174 1.801589 12 C 3.575906 3.478786 2.776620 1.388939 2.129760 13 C 3.202420 4.036198 3.448219 2.411629 3.377603 14 H 4.426073 4.042616 2.921963 2.121011 2.436937 15 H 4.045261 4.999552 4.164824 3.377703 4.250690 16 H 2.924545 4.164439 4.022957 2.705343 3.756433 11 12 13 14 15 11 H 0.000000 12 C 2.127064 0.000000 13 C 2.704833 1.388867 0.000000 14 H 3.056209 1.075938 2.121153 0.000000 15 H 3.756047 2.129788 1.075891 2.437229 0.000000 16 H 2.555740 2.127414 1.074321 3.056635 1.801566 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979176 -1.205846 0.257118 2 1 0 -1.302695 -2.125264 -0.198457 3 1 0 -0.824383 -1.277990 1.317777 4 6 0 -1.413383 0.000165 -0.277630 5 6 0 -0.976960 1.205785 0.256392 6 1 0 -1.805706 0.000374 -1.279489 7 1 0 -1.299032 2.125409 -0.199580 8 1 0 -0.822050 1.277740 1.316897 9 6 0 0.977054 1.205714 -0.256399 10 1 0 1.299138 2.125329 0.199599 11 1 0 0.822235 1.277704 -1.316916 12 6 0 1.413372 0.000067 0.277637 13 6 0 0.979098 -1.205914 -0.257124 14 1 0 1.805597 0.000265 1.279536 15 1 0 1.302516 -2.125360 0.198465 16 1 0 0.824345 -1.278035 -1.317791 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5928601 4.0283067 2.4702132 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7312014635 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= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\Chair TS\chair_ts_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000470 0.000078 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619321011 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0017 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 -0.000210349 0.000006898 -0.000005262 2 1 0.000040925 0.000074643 0.000028799 3 1 0.000111283 -0.000045886 0.000103712 4 6 0.000070021 0.000541873 0.000178620 5 6 0.000612331 -0.000451185 -0.000168228 6 1 0.000050178 0.000029043 -0.000049653 7 1 -0.000147394 -0.000127278 -0.000037989 8 1 -0.000129309 -0.000027816 -0.000064527 9 6 -0.000611404 -0.000463952 0.000172198 10 1 0.000149023 -0.000121218 0.000038776 11 1 0.000124470 -0.000025454 0.000063330 12 6 -0.000070181 0.000543939 -0.000183985 13 6 0.000210316 0.000005236 0.000006292 14 1 -0.000047995 0.000031277 0.000050650 15 1 -0.000039086 0.000074573 -0.000028507 16 1 -0.000112829 -0.000044694 -0.000104224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000612331 RMS 0.000212980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000625768 RMS 0.000116948 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06529 0.00800 0.01464 0.02103 0.02385 Eigenvalues --- 0.02473 0.03533 0.04500 0.05969 0.06021 Eigenvalues --- 0.06106 0.06391 0.06853 0.07071 0.07251 Eigenvalues --- 0.07649 0.07870 0.08005 0.08315 0.08509 Eigenvalues --- 0.09216 0.10275 0.11512 0.14748 0.15100 Eigenvalues --- 0.15229 0.16967 0.22073 0.35857 0.36485 Eigenvalues --- 0.36493 0.36646 0.36695 0.36696 0.36768 Eigenvalues --- 0.36784 0.36908 0.36941 0.43649 0.46912 Eigenvalues --- 0.49131 0.49896 Eigenvectors required to have negative eigenvalues: R4 R9 D40 D3 A25 1 0.62160 -0.54849 -0.12087 -0.12070 -0.11523 A6 D34 D16 R12 R5 1 -0.11484 0.11477 0.11456 0.11229 0.11214 RFO step: Lambda0=1.635657551D-06 Lambda=-4.50627734D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117453 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03314 0.00006 0.00000 0.00020 0.00020 2.03334 R2 2.03017 -0.00009 0.00000 -0.00017 -0.00017 2.03001 R3 2.62458 -0.00005 0.00000 0.00076 0.00076 2.62534 R4 3.82607 -0.00017 0.00000 -0.00678 -0.00678 3.81929 R5 2.62472 0.00062 0.00000 0.00058 0.00058 2.62530 R6 2.03323 -0.00006 0.00000 -0.00016 -0.00016 2.03307 R7 2.03297 0.00014 0.00000 0.00035 0.00035 2.03332 R8 2.02989 0.00005 0.00000 0.00012 0.00012 2.03001 R9 3.81759 -0.00021 0.00000 0.00094 0.00094 3.81852 R10 2.03298 0.00013 0.00000 0.00034 0.00034 2.03333 R11 2.02989 0.00005 0.00000 0.00011 0.00011 2.03001 R12 2.62471 0.00063 0.00000 0.00059 0.00059 2.62530 R13 2.62458 -0.00005 0.00000 0.00076 0.00076 2.62534 R14 2.03323 -0.00006 0.00000 -0.00016 -0.00016 2.03307 R15 2.03314 0.00006 0.00000 0.00020 0.00020 2.03334 R16 2.03017 -0.00009 0.00000 -0.00017 -0.00017 2.03001 A1 1.98668 0.00002 0.00000 -0.00016 -0.00016 1.98652 A2 2.07717 0.00005 0.00000 0.00000 0.00000 2.07717 A3 1.75510 -0.00003 0.00000 -0.00008 -0.00008 1.75502 A4 2.07543 -0.00001 0.00000 -0.00039 -0.00039 2.07504 A5 1.68242 -0.00007 0.00000 0.00048 0.00048 1.68290 A6 1.77687 0.00000 0.00000 0.00057 0.00057 1.77744 A7 2.10303 0.00011 0.00000 0.00049 0.00049 2.10353 A8 2.06313 -0.00006 0.00000 -0.00049 -0.00049 2.06264 A9 2.06282 -0.00003 0.00000 -0.00012 -0.00012 2.06270 A10 2.07713 0.00005 0.00000 -0.00002 -0.00002 2.07711 A11 2.07493 -0.00007 0.00000 -0.00007 -0.00007 2.07486 A12 1.77858 -0.00011 0.00000 -0.00089 -0.00089 1.77770 A13 1.98708 -0.00005 0.00000 -0.00064 -0.00064 1.98644 A14 1.75383 0.00006 0.00000 0.00119 0.00119 1.75503 A15 1.68214 0.00017 0.00000 0.00105 0.00105 1.68319 A16 1.75378 0.00006 0.00000 0.00123 0.00123 1.75501 A17 1.68222 0.00017 0.00000 0.00099 0.00098 1.68321 A18 1.77857 -0.00010 0.00000 -0.00088 -0.00088 1.77769 A19 1.98705 -0.00005 0.00000 -0.00060 -0.00060 1.98645 A20 2.07714 0.00005 0.00000 -0.00002 -0.00002 2.07712 A21 2.07494 -0.00006 0.00000 -0.00009 -0.00009 2.07485 A22 2.10303 0.00011 0.00000 0.00049 0.00049 2.10352 A23 2.06280 -0.00002 0.00000 -0.00010 -0.00010 2.06270 A24 2.06313 -0.00006 0.00000 -0.00049 -0.00049 2.06264 A25 1.77686 0.00000 0.00000 0.00058 0.00058 1.77744 A26 1.75506 -0.00003 0.00000 -0.00005 -0.00005 1.75501 A27 1.68247 -0.00008 0.00000 0.00045 0.00045 1.68292 A28 2.07718 0.00005 0.00000 -0.00001 -0.00001 2.07718 A29 2.07542 -0.00001 0.00000 -0.00038 -0.00038 2.07503 A30 1.98668 0.00002 0.00000 -0.00017 -0.00017 1.98652 D1 -3.10148 0.00000 0.00000 -0.00079 -0.00079 -3.10227 D2 -0.31377 0.00006 0.00000 -0.00118 -0.00118 -0.31495 D3 0.62445 -0.00011 0.00000 0.00028 0.00028 0.62473 D4 -2.87103 -0.00005 0.00000 -0.00011 -0.00011 -2.87114 D5 -1.19435 -0.00001 0.00000 -0.00051 -0.00051 -1.19486 D6 1.59335 0.00004 0.00000 -0.00090 -0.00090 1.59246 D7 3.10435 -0.00002 0.00000 -0.00005 -0.00005 3.10430 D8 -1.03404 0.00003 0.00000 0.00013 0.00013 -1.03391 D9 0.98617 0.00002 0.00000 0.00006 0.00006 0.98623 D10 -1.15864 -0.00003 0.00000 -0.00011 -0.00011 -1.15875 D11 0.98616 0.00002 0.00000 0.00007 0.00007 0.98622 D12 3.00636 0.00001 0.00000 0.00000 0.00000 3.00636 D13 0.95955 -0.00006 0.00000 -0.00023 -0.00023 0.95932 D14 3.10435 -0.00002 0.00000 -0.00005 -0.00005 3.10430 D15 -1.15863 -0.00003 0.00000 -0.00012 -0.00011 -1.15875 D16 3.10178 0.00012 0.00000 0.00052 0.00052 3.10231 D17 -0.62427 -0.00001 0.00000 -0.00101 -0.00101 -0.62528 D18 1.19508 0.00010 0.00000 -0.00033 -0.00033 1.19474 D19 0.31402 0.00008 0.00000 0.00099 0.00099 0.31500 D20 2.87115 -0.00005 0.00000 -0.00055 -0.00055 2.87060 D21 -1.59269 0.00006 0.00000 0.00013 0.00013 -1.59256 D22 -3.10442 0.00004 0.00000 0.00048 0.00048 -3.10393 D23 1.15852 0.00004 0.00000 0.00059 0.00059 1.15910 D24 -0.95953 0.00008 0.00000 0.00060 0.00060 -0.95893 D25 1.03387 0.00000 0.00000 0.00038 0.00038 1.03425 D26 -0.98638 0.00000 0.00000 0.00048 0.00048 -0.98590 D27 -3.10442 0.00004 0.00000 0.00049 0.00049 -3.10393 D28 -0.98640 0.00000 0.00000 0.00051 0.00051 -0.98589 D29 -3.00665 -0.00001 0.00000 0.00061 0.00061 -3.00604 D30 1.15849 0.00003 0.00000 0.00063 0.00063 1.15912 D31 -1.44822 0.00003 0.00000 0.00081 0.00081 -1.44741 D32 1.19511 0.00010 0.00000 -0.00035 -0.00035 1.19476 D33 -1.59259 0.00006 0.00000 0.00006 0.00006 -1.59252 D34 3.10174 0.00012 0.00000 0.00055 0.00055 3.10229 D35 0.31404 0.00008 0.00000 0.00097 0.00097 0.31501 D36 -0.62433 -0.00001 0.00000 -0.00095 -0.00095 -0.62528 D37 2.87116 -0.00005 0.00000 -0.00053 -0.00053 2.87062 D38 -1.19438 -0.00001 0.00000 -0.00050 -0.00050 -1.19488 D39 -3.10146 0.00000 0.00000 -0.00081 -0.00081 -3.10227 D40 0.62445 -0.00011 0.00000 0.00027 0.00027 0.62472 D41 1.59325 0.00004 0.00000 -0.00083 -0.00083 1.59242 D42 -0.31383 0.00006 0.00000 -0.00115 -0.00115 -0.31497 D43 -2.87110 -0.00005 0.00000 -0.00007 -0.00007 -2.87117 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.003402 0.001800 NO RMS Displacement 0.001174 0.001200 YES Predicted change in Energy=-1.435184D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981968 1.206242 -0.238665 2 1 0 -1.296951 2.125810 0.222799 3 1 0 -0.847217 1.278368 -1.301969 4 6 0 -1.407156 -0.000027 0.303743 5 6 0 -0.981851 -1.206347 -0.238407 6 1 0 -1.780361 0.000091 1.312790 7 1 0 -1.296801 -2.125811 0.223268 8 1 0 -0.847643 -1.278651 -1.301769 9 6 0 0.981770 -1.206371 0.238374 10 1 0 1.296674 -2.125849 -0.223308 11 1 0 0.847581 -1.278657 1.301740 12 6 0 1.407094 -0.000062 -0.303784 13 6 0 0.981944 1.206214 0.238637 14 1 0 1.780260 0.000051 -1.312846 15 1 0 1.296937 2.125779 -0.222826 16 1 0 0.847212 1.278333 1.301944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 H 1.074232 1.801482 0.000000 4 C 1.389272 2.130230 2.127472 0.000000 5 C 2.412589 3.378649 2.706122 1.389251 0.000000 6 H 2.121142 2.437303 3.056422 1.075852 2.121161 7 H 3.378620 4.251621 3.757247 2.130167 1.075988 8 H 2.706091 3.757199 2.557020 2.127347 1.074233 9 C 3.147147 4.036861 3.448446 2.677034 2.020675 10 H 4.036740 5.000250 4.165149 3.479597 2.457110 11 H 3.448886 4.165757 4.023682 2.777541 2.392510 12 C 2.677130 3.479724 2.777170 2.879079 2.677024 13 C 2.021080 2.457493 2.392593 2.677136 3.147143 14 H 3.199792 4.043055 2.921960 3.573931 3.199855 15 H 2.457479 2.631888 2.545594 3.479719 4.036853 16 H 2.392608 2.545625 3.106679 2.777190 3.448447 6 7 8 9 10 6 H 0.000000 7 H 2.437283 0.000000 8 H 3.056315 1.801432 0.000000 9 C 3.199889 2.457129 2.392492 0.000000 10 H 4.043187 2.631642 2.545372 1.075989 0.000000 11 H 2.922567 2.545416 3.106774 1.074234 1.801441 12 C 3.573959 3.479603 2.777518 1.389251 2.130174 13 C 3.199823 4.036744 3.448883 2.412585 3.378622 14 H 4.424024 4.043172 2.922512 2.121161 2.437293 15 H 4.043071 5.000249 4.165752 3.378648 4.251628 16 H 2.922013 4.165156 4.023683 2.706112 3.757241 11 12 13 14 15 11 H 0.000000 12 C 2.127338 0.000000 13 C 2.706072 1.389271 0.000000 14 H 3.056313 1.075853 2.121141 0.000000 15 H 3.757181 2.130232 1.075996 2.437307 0.000000 16 H 2.556990 2.127469 1.074233 3.056422 1.801483 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977370 -1.206276 0.256828 2 1 0 -1.300883 -2.125838 -0.198711 3 1 0 -0.822915 -1.278405 1.317449 4 6 0 -1.412522 0.000002 -0.277600 5 6 0 -0.977203 1.206312 0.256564 6 1 0 -1.804384 -0.000109 -1.279549 7 1 0 -1.300643 2.125783 -0.199189 8 1 0 -0.823286 1.278615 1.317252 9 6 0 0.977234 1.206291 -0.256569 10 1 0 1.300671 2.125762 0.199189 11 1 0 0.823340 1.278579 -1.317262 12 6 0 1.412516 -0.000028 0.277606 13 6 0 0.977347 -1.206294 -0.256831 14 1 0 1.804341 -0.000148 1.279571 15 1 0 1.300827 -2.125866 0.198709 16 1 0 0.822908 -1.278411 -1.317455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900055 4.0329607 2.4710960 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7446776318 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= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational Physical\Chair TS\chair_ts_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000009 -0.000012 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322371 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0017 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 0.000006024 -0.000066499 0.000017752 2 1 -0.000013299 -0.000014931 -0.000000342 3 1 0.000000383 -0.000019906 -0.000001936 4 6 -0.000013910 0.000098362 0.000029440 5 6 0.000085954 -0.000016262 -0.000018171 6 1 0.000007776 -0.000000358 0.000007246 7 1 -0.000023120 0.000007098 0.000000336 8 1 0.000015020 0.000012448 -0.000007507 9 6 -0.000087289 -0.000015913 0.000018779 10 1 0.000024154 0.000008240 0.000000775 11 1 -0.000015619 0.000010810 0.000006709 12 6 0.000014314 0.000098037 -0.000031707 13 6 -0.000006401 -0.000066395 -0.000016992 14 1 -0.000007046 -0.000000390 -0.000006331 15 1 0.000013961 -0.000014854 0.000000301 16 1 -0.000000900 -0.000019487 0.000001647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098362 RMS 0.000032646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091617 RMS 0.000018518 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06138 0.00793 0.01483 0.01789 0.02385 Eigenvalues --- 0.02496 0.03533 0.04499 0.05836 0.06018 Eigenvalues --- 0.06051 0.06222 0.06852 0.07148 0.07390 Eigenvalues --- 0.07651 0.07867 0.08007 0.08366 0.08584 Eigenvalues --- 0.09217 0.10291 0.11513 0.14748 0.15099 Eigenvalues --- 0.15652 0.16970 0.22072 0.35855 0.36485 Eigenvalues --- 0.36498 0.36647 0.36696 0.36707 0.36769 Eigenvalues --- 0.36781 0.36908 0.36950 0.43644 0.46868 Eigenvalues --- 0.49130 0.50071 Eigenvectors required to have negative eigenvalues: R4 R9 D40 D3 A25 1 0.61714 -0.54233 -0.11888 -0.11866 -0.11497 A6 D34 D16 R12 R5 1 -0.11451 0.11187 0.11185 0.11158 0.11142 RFO step: Lambda0=2.632763493D-08 Lambda=-2.80234887D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027624 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03332 R2 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 R3 2.62534 -0.00009 0.00000 -0.00007 -0.00007 2.62527 R4 3.81929 -0.00001 0.00000 -0.00148 -0.00148 3.81781 R5 2.62530 0.00002 0.00000 0.00001 0.00001 2.62532 R6 2.03307 0.00000 0.00000 0.00001 0.00001 2.03308 R7 2.03332 0.00000 0.00000 0.00001 0.00001 2.03334 R8 2.03001 0.00001 0.00000 0.00003 0.00003 2.03004 R9 3.81852 -0.00006 0.00000 -0.00107 -0.00107 3.81745 R10 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R11 2.03001 0.00001 0.00000 0.00003 0.00003 2.03004 R12 2.62530 0.00002 0.00000 0.00001 0.00001 2.62532 R13 2.62534 -0.00009 0.00000 -0.00007 -0.00007 2.62527 R14 2.03307 0.00000 0.00000 0.00001 0.00001 2.03308 R15 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03332 R16 2.03001 0.00000 0.00000 0.00002 0.00002 2.03003 A1 1.98652 0.00001 0.00000 0.00000 0.00000 1.98652 A2 2.07717 -0.00002 0.00000 -0.00022 -0.00022 2.07695 A3 1.75502 0.00001 0.00000 0.00031 0.00031 1.75533 A4 2.07504 0.00000 0.00000 -0.00024 -0.00024 2.07479 A5 1.68290 -0.00001 0.00000 0.00032 0.00032 1.68322 A6 1.77744 0.00001 0.00000 0.00020 0.00020 1.77765 A7 2.10353 -0.00002 0.00000 -0.00045 -0.00045 2.10308 A8 2.06264 0.00002 0.00000 0.00015 0.00015 2.06279 A9 2.06270 0.00001 0.00000 0.00016 0.00016 2.06287 A10 2.07711 -0.00002 0.00000 -0.00022 -0.00022 2.07689 A11 2.07486 0.00001 0.00000 -0.00002 -0.00002 2.07484 A12 1.77770 0.00000 0.00000 0.00010 0.00010 1.77780 A13 1.98644 0.00001 0.00000 -0.00002 -0.00002 1.98642 A14 1.75503 0.00001 0.00000 0.00029 0.00029 1.75532 A15 1.68319 0.00000 0.00000 0.00007 0.00007 1.68326 A16 1.75501 0.00001 0.00000 0.00031 0.00031 1.75532 A17 1.68321 -0.00001 0.00000 0.00005 0.00005 1.68326 A18 1.77769 0.00000 0.00000 0.00011 0.00011 1.77780 A19 1.98645 0.00001 0.00000 -0.00001 -0.00001 1.98644 A20 2.07712 -0.00002 0.00000 -0.00022 -0.00022 2.07690 A21 2.07485 0.00001 0.00000 -0.00002 -0.00002 2.07483 A22 2.10352 -0.00002 0.00000 -0.00045 -0.00045 2.10307 A23 2.06270 0.00001 0.00000 0.00017 0.00017 2.06287 A24 2.06264 0.00002 0.00000 0.00015 0.00015 2.06279 A25 1.77744 0.00001 0.00000 0.00021 0.00021 1.77764 A26 1.75501 0.00001 0.00000 0.00032 0.00032 1.75533 A27 1.68292 -0.00001 0.00000 0.00031 0.00031 1.68323 A28 2.07718 -0.00002 0.00000 -0.00022 -0.00022 2.07695 A29 2.07503 0.00000 0.00000 -0.00024 -0.00024 2.07479 A30 1.98652 0.00001 0.00000 0.00000 0.00000 1.98652 D1 -3.10227 -0.00001 0.00000 -0.00033 -0.00033 -3.10260 D2 -0.31495 -0.00001 0.00000 -0.00072 -0.00072 -0.31568 D3 0.62473 0.00001 0.00000 0.00051 0.00051 0.62524 D4 -2.87114 0.00001 0.00000 0.00012 0.00012 -2.87102 D5 -1.19486 0.00001 0.00000 0.00008 0.00008 -1.19477 D6 1.59246 0.00001 0.00000 -0.00030 -0.00030 1.59215 D7 3.10430 0.00001 0.00000 0.00032 0.00032 3.10461 D8 -1.03391 -0.00001 0.00000 0.00027 0.00027 -1.03364 D9 0.98623 0.00000 0.00000 0.00042 0.00042 0.98664 D10 -1.15875 0.00002 0.00000 0.00047 0.00047 -1.15828 D11 0.98622 0.00000 0.00000 0.00042 0.00042 0.98664 D12 3.00636 0.00001 0.00000 0.00057 0.00057 3.00693 D13 0.95932 0.00002 0.00000 0.00036 0.00036 0.95969 D14 3.10430 0.00001 0.00000 0.00032 0.00032 3.10461 D15 -1.15875 0.00002 0.00000 0.00047 0.00047 -1.15828 D16 3.10231 0.00001 0.00000 0.00023 0.00023 3.10254 D17 -0.62528 0.00001 0.00000 -0.00024 -0.00024 -0.62553 D18 1.19474 0.00001 0.00000 -0.00010 -0.00010 1.19464 D19 0.31500 0.00001 0.00000 0.00062 0.00062 0.31562 D20 2.87060 0.00001 0.00000 0.00015 0.00015 2.87074 D21 -1.59256 0.00001 0.00000 0.00029 0.00029 -1.59227 D22 -3.10393 -0.00001 0.00000 -0.00029 -0.00029 -3.10422 D23 1.15910 -0.00001 0.00000 -0.00035 -0.00035 1.15875 D24 -0.95893 -0.00002 0.00000 -0.00037 -0.00037 -0.95930 D25 1.03425 0.00001 0.00000 -0.00020 -0.00020 1.03406 D26 -0.98590 0.00000 0.00000 -0.00026 -0.00026 -0.98616 D27 -3.10393 -0.00001 0.00000 -0.00028 -0.00028 -3.10421 D28 -0.98589 0.00000 0.00000 -0.00026 -0.00026 -0.98614 D29 -3.00604 -0.00001 0.00000 -0.00032 -0.00032 -3.00636 D30 1.15912 -0.00001 0.00000 -0.00034 -0.00034 1.15877 D31 -1.44741 -0.00001 0.00000 -0.00022 -0.00022 -1.44763 D32 1.19476 0.00001 0.00000 -0.00011 -0.00011 1.19465 D33 -1.59252 0.00001 0.00000 0.00025 0.00025 -1.59227 D34 3.10229 0.00002 0.00000 0.00024 0.00024 3.10254 D35 0.31501 0.00001 0.00000 0.00061 0.00061 0.31562 D36 -0.62528 0.00001 0.00000 -0.00023 -0.00023 -0.62551 D37 2.87062 0.00001 0.00000 0.00014 0.00014 2.87076 D38 -1.19488 0.00001 0.00000 0.00010 0.00010 -1.19478 D39 -3.10227 -0.00001 0.00000 -0.00034 -0.00034 -3.10261 D40 0.62472 0.00001 0.00000 0.00051 0.00051 0.62523 D41 1.59242 0.00001 0.00000 -0.00027 -0.00027 1.59215 D42 -0.31497 -0.00001 0.00000 -0.00070 -0.00070 -0.31568 D43 -2.87117 0.00001 0.00000 0.00014 0.00014 -2.87102 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000883 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-1.269439D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,13) 2.0211 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(5,9) 2.0207 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R13 R(12,13) 1.3893 -DE/DX = -0.0001 ! ! R14 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R15 R(13,15) 1.076 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8189 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0131 -DE/DX = 0.0 ! ! A3 A(2,1,13) 100.5553 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8909 -DE/DX = 0.0 ! ! A5 A(3,1,13) 96.4231 -DE/DX = 0.0 ! ! A6 A(4,1,13) 101.84 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.5231 -DE/DX = 0.0 ! ! A8 A(1,4,6) 118.1807 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1841 -DE/DX = 0.0 ! ! A10 A(4,5,7) 119.0096 -DE/DX = 0.0 ! ! A11 A(4,5,8) 118.8808 -DE/DX = 0.0 ! ! A12 A(4,5,9) 101.8545 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8147 -DE/DX = 0.0 ! ! A14 A(7,5,9) 100.5557 -DE/DX = 0.0 ! ! A15 A(8,5,9) 96.4397 -DE/DX = 0.0 ! ! A16 A(5,9,10) 100.5544 -DE/DX = 0.0 ! ! A17 A(5,9,11) 96.4408 -DE/DX = 0.0 ! ! A18 A(5,9,12) 101.854 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8154 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0101 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.88 -DE/DX = 0.0 ! ! A22 A(9,12,13) 120.5229 -DE/DX = 0.0 ! ! A23 A(9,12,14) 118.1841 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1806 -DE/DX = 0.0 ! ! A25 A(1,13,12) 101.8397 -DE/DX = 0.0 ! ! A26 A(1,13,15) 100.5545 -DE/DX = 0.0 ! ! A27 A(1,13,16) 96.424 -DE/DX = 0.0 ! ! A28 A(12,13,15) 119.0134 -DE/DX = 0.0 ! ! A29 A(12,13,16) 118.8906 -DE/DX = 0.0 ! ! A30 A(15,13,16) 113.8191 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7469 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.0454 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 35.7943 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.5042 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -68.4604 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 91.2411 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) 177.8633 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -59.2388 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 56.5067 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -66.3915 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 56.5065 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 172.252 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 54.9652 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) 177.8631 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -66.3914 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 177.749 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -35.8261 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) 68.4538 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) 18.0482 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) 164.473 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) -91.247 -DE/DX = 0.0 ! ! D22 D(4,5,9,10) -177.8421 -DE/DX = 0.0 ! ! D23 D(4,5,9,11) 66.4118 -DE/DX = 0.0 ! ! D24 D(4,5,9,12) -54.9426 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) 59.2582 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) -56.4878 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) -177.8422 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) -56.4871 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) -172.2331 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) 66.4125 -DE/DX = 0.0 ! ! D31 D(5,8,10,12) -82.9302 -DE/DX = 0.0 ! ! D32 D(5,9,12,13) 68.4549 -DE/DX = 0.0 ! ! D33 D(5,9,12,14) -91.2447 -DE/DX = 0.0 ! ! D34 D(10,9,12,13) 177.7484 -DE/DX = 0.0 ! ! D35 D(10,9,12,14) 18.0488 -DE/DX = 0.0 ! ! D36 D(11,9,12,13) -35.8258 -DE/DX = 0.0 ! ! D37 D(11,9,12,14) 164.4746 -DE/DX = 0.0 ! ! D38 D(9,12,13,1) -68.4616 -DE/DX = 0.0 ! ! D39 D(9,12,13,15) -177.747 -DE/DX = 0.0 ! ! D40 D(9,12,13,16) 35.7939 -DE/DX = 0.0 ! ! D41 D(14,12,13,1) 91.2388 -DE/DX = 0.0 ! ! D42 D(14,12,13,15) -18.0467 -DE/DX = 0.0 ! ! D43 D(14,12,13,16) -164.5058 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981968 1.206242 -0.238665 2 1 0 -1.296951 2.125810 0.222799 3 1 0 -0.847217 1.278368 -1.301969 4 6 0 -1.407156 -0.000027 0.303743 5 6 0 -0.981851 -1.206347 -0.238407 6 1 0 -1.780361 0.000091 1.312790 7 1 0 -1.296801 -2.125811 0.223268 8 1 0 -0.847643 -1.278651 -1.301769 9 6 0 0.981770 -1.206371 0.238374 10 1 0 1.296674 -2.125849 -0.223308 11 1 0 0.847581 -1.278657 1.301740 12 6 0 1.407094 -0.000062 -0.303784 13 6 0 0.981944 1.206214 0.238637 14 1 0 1.780260 0.000051 -1.312846 15 1 0 1.296937 2.125779 -0.222826 16 1 0 0.847212 1.278333 1.301944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075997 0.000000 3 H 1.074232 1.801482 0.000000 4 C 1.389272 2.130230 2.127472 0.000000 5 C 2.412589 3.378649 2.706122 1.389251 0.000000 6 H 2.121142 2.437303 3.056422 1.075852 2.121161 7 H 3.378620 4.251621 3.757247 2.130167 1.075988 8 H 2.706091 3.757199 2.557020 2.127347 1.074233 9 C 3.147147 4.036861 3.448446 2.677034 2.020675 10 H 4.036740 5.000250 4.165149 3.479597 2.457110 11 H 3.448886 4.165757 4.023682 2.777541 2.392510 12 C 2.677130 3.479724 2.777170 2.879079 2.677024 13 C 2.021080 2.457493 2.392593 2.677136 3.147143 14 H 3.199792 4.043055 2.921960 3.573931 3.199855 15 H 2.457479 2.631888 2.545594 3.479719 4.036853 16 H 2.392608 2.545625 3.106679 2.777190 3.448447 6 7 8 9 10 6 H 0.000000 7 H 2.437283 0.000000 8 H 3.056315 1.801432 0.000000 9 C 3.199889 2.457129 2.392492 0.000000 10 H 4.043187 2.631642 2.545372 1.075989 0.000000 11 H 2.922567 2.545416 3.106774 1.074234 1.801441 12 C 3.573959 3.479603 2.777518 1.389251 2.130174 13 C 3.199823 4.036744 3.448883 2.412585 3.378622 14 H 4.424024 4.043172 2.922512 2.121161 2.437293 15 H 4.043071 5.000249 4.165752 3.378648 4.251628 16 H 2.922013 4.165156 4.023683 2.706112 3.757241 11 12 13 14 15 11 H 0.000000 12 C 2.127338 0.000000 13 C 2.706072 1.389271 0.000000 14 H 3.056313 1.075853 2.121141 0.000000 15 H 3.757181 2.130232 1.075996 2.437307 0.000000 16 H 2.556990 2.127469 1.074233 3.056422 1.801483 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977370 -1.206276 0.256828 2 1 0 -1.300883 -2.125838 -0.198711 3 1 0 -0.822915 -1.278405 1.317449 4 6 0 -1.412522 0.000002 -0.277600 5 6 0 -0.977203 1.206312 0.256564 6 1 0 -1.804384 -0.000109 -1.279549 7 1 0 -1.300643 2.125783 -0.199189 8 1 0 -0.823286 1.278615 1.317252 9 6 0 0.977234 1.206291 -0.256569 10 1 0 1.300671 2.125762 0.199189 11 1 0 0.823340 1.278579 -1.317262 12 6 0 1.412516 -0.000028 0.277606 13 6 0 0.977347 -1.206294 -0.256831 14 1 0 1.804341 -0.000148 1.279571 15 1 0 1.300827 -2.125866 0.198709 16 1 0 0.822908 -1.278411 -1.317455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900055 4.0329607 2.4710960 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03224 -0.95520 -0.87206 Alpha occ. eigenvalues -- -0.76460 -0.74763 -0.65467 -0.63084 -0.60683 Alpha occ. eigenvalues -- -0.57227 -0.52888 -0.50790 -0.50751 -0.50304 Alpha occ. eigenvalues -- -0.47896 -0.33702 -0.28110 Alpha virt. eigenvalues -- 0.14421 0.20662 0.28000 0.28796 0.30968 Alpha virt. eigenvalues -- 0.32789 0.33099 0.34106 0.37753 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38819 0.41869 0.53033 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57364 0.87998 0.88832 0.89372 Alpha virt. eigenvalues -- 0.93604 0.97943 0.98265 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07488 1.09162 1.12138 1.14685 1.20026 Alpha virt. eigenvalues -- 1.26115 1.28954 1.29579 1.31541 1.33178 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40629 1.41958 1.43377 Alpha virt. eigenvalues -- 1.45973 1.48837 1.61272 1.62749 1.67665 Alpha virt. eigenvalues -- 1.77719 1.95810 2.00049 2.28253 2.30774 Alpha virt. eigenvalues -- 2.75362 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372834 0.387636 0.397070 0.438581 -0.112755 -0.042389 2 H 0.387636 0.471768 -0.024084 -0.044484 0.003382 -0.002378 3 H 0.397070 -0.024084 0.474360 -0.049709 0.000560 0.002274 4 C 0.438581 -0.044484 -0.049709 5.303569 0.438375 0.407690 5 C -0.112755 0.003382 0.000560 0.438375 5.372925 -0.042388 6 H -0.042389 -0.002378 0.002274 0.407690 -0.042388 0.468750 7 H 0.003383 -0.000062 -0.000042 -0.044485 0.387639 -0.002380 8 H 0.000556 -0.000042 0.001852 -0.049722 0.397070 0.002274 9 C -0.018451 0.000187 0.000460 -0.055762 0.093453 0.000219 10 H 0.000187 0.000000 -0.000011 0.001084 -0.010557 -0.000016 11 H 0.000460 -0.000011 -0.000005 -0.006373 -0.020979 0.000396 12 C -0.055732 0.001082 -0.006379 -0.052651 -0.055764 0.000010 13 C 0.093239 -0.010532 -0.020967 -0.055730 -0.018451 0.000216 14 H 0.000216 -0.000016 0.000397 0.000010 0.000219 0.000004 15 H -0.010533 -0.000291 -0.000562 0.001082 0.000187 -0.000016 16 H -0.020966 -0.000562 0.000957 -0.006379 0.000460 0.000397 7 8 9 10 11 12 1 C 0.003383 0.000556 -0.018451 0.000187 0.000460 -0.055732 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001082 3 H -0.000042 0.001852 0.000460 -0.000011 -0.000005 -0.006379 4 C -0.044485 -0.049722 -0.055762 0.001084 -0.006373 -0.052651 5 C 0.387639 0.397070 0.093453 -0.010557 -0.020979 -0.055764 6 H -0.002380 0.002274 0.000219 -0.000016 0.000396 0.000010 7 H 0.471786 -0.024084 -0.010556 -0.000291 -0.000563 0.001084 8 H -0.024084 0.474388 -0.020980 -0.000563 0.000957 -0.006374 9 C -0.010556 -0.020980 5.372926 0.387639 0.397070 0.438374 10 H -0.000291 -0.000563 0.387639 0.471783 -0.024083 -0.044484 11 H -0.000563 0.000957 0.397070 -0.024083 0.474387 -0.049723 12 C 0.001084 -0.006374 0.438374 -0.044484 -0.049723 5.303574 13 C 0.000187 0.000460 -0.112756 0.003383 0.000556 0.438582 14 H -0.000016 0.000397 -0.042389 -0.002380 0.002275 0.407689 15 H 0.000000 -0.000011 0.003382 -0.000062 -0.000042 -0.044483 16 H -0.000011 -0.000005 0.000560 -0.000042 0.001852 -0.049709 13 14 15 16 1 C 0.093239 0.000216 -0.010533 -0.020966 2 H -0.010532 -0.000016 -0.000291 -0.000562 3 H -0.020967 0.000397 -0.000562 0.000957 4 C -0.055730 0.000010 0.001082 -0.006379 5 C -0.018451 0.000219 0.000187 0.000460 6 H 0.000216 0.000004 -0.000016 0.000397 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000460 0.000397 -0.000011 -0.000005 9 C -0.112756 -0.042389 0.003382 0.000560 10 H 0.003383 -0.002380 -0.000062 -0.000042 11 H 0.000556 0.002275 -0.000042 0.001852 12 C 0.438582 0.407689 -0.044483 -0.049709 13 C 5.372834 -0.042390 0.387637 0.397069 14 H -0.042390 0.468753 -0.002378 0.002274 15 H 0.387637 -0.002378 0.471767 -0.024084 16 H 0.397069 0.002274 -0.024084 0.474359 Mulliken charges: 1 1 C -0.433337 2 H 0.218406 3 H 0.223829 4 C -0.225095 5 C -0.433378 6 H 0.207337 7 H 0.218411 8 H 0.223826 9 C -0.433377 10 H 0.218412 11 H 0.223826 12 C -0.225094 13 C -0.433336 14 H 0.207335 15 H 0.218407 16 H 0.223829 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008898 4 C -0.017759 5 C 0.008859 9 C 0.008861 12 C -0.017759 13 C 0.008900 Electronic spatial extent (au): = 569.9742 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3755 YY= -35.6394 ZZ= -36.8763 XY= 0.0001 XZ= 2.0248 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4117 YY= 3.3243 ZZ= 2.0874 XY= 0.0001 XZ= 2.0248 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= -0.0030 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0003 XZZ= 0.0001 YZZ= 0.0003 YYZ= 0.0001 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7325 YYYY= -308.2714 ZZZZ= -86.4889 XXXY= 0.0006 XXXZ= 13.2376 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 2.6510 ZZZY= 0.0000 XXYY= -111.5110 XXZZ= -73.4726 YYZZ= -68.8244 XXYZ= -0.0001 YYXZ= 4.0259 ZZXY= 0.0000 N-N= 2.317446776318D+02 E-N=-1.001829665645D+03 KE= 2.312260734853D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP80|FTS|RHF|3-21G|C6H10|LT611|26-Nov-2013 |0||# opt=(ts,modredundant) hf/3-21g geom=connectivity||Title Card Req uired||0,1|C,-0.9819677151,1.206241854,-0.2386648863|H,-1.2969513228,2 .1258099665,0.2227991929|H,-0.8472168094,1.2783682358,-1.3019688945|C, -1.4071563422,-0.0000266905,0.3037429961|C,-0.9818512599,-1.2063467848 ,-0.2384073264|H,-1.7803612091,0.0000913936,1.3127902684|H,-1.29680064 15,-2.1258106325,0.2232679984|H,-0.8476434263,-1.2786512653,-1.3017687 475|C,0.9817700983,-1.2063713664,0.2383741431|H,1.2966735643,-2.125848 8128,-0.2233076142|H,0.8475805412,-1.2786572711,1.3017400697|C,1.40709 39103,-0.0000617387,-0.3037836463|C,0.9819437481,1.2062139749,0.238636 8657|H,1.7802602278,0.0000507305,-1.3128463441|H,1.2969366133,2.125778 8961,-0.2228258154|H,0.8472119632,1.2783327608,1.3019442706||Version=E M64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=2.653e-009|RMSF=3.265e- 005|Dipole=-0.0000056,0.000096,0.0000009|Quadrupole=-4.077417,2.471559 5,1.6058575,0.0000858,-1.4009266,0.0000318|PG=C01 [X(C6H10)]||@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 5 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 20:48:40 2013.