Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6792. 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 19-Jan-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cop e Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_d.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 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=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=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 -1.70279 0.72755 0. H -2.06842 0.72903 -1.01194 C -1.33424 -0.47666 0.55704 H -1.61819 -1.39903 0.08516 H -1.14941 -0.54425 1.61157 C -1.32166 1.93898 0.5568 H -1.15842 2.00569 1.61546 H -1.61841 2.85897 0.08771 C 1.17335 0.72757 0.60605 H 1.5384 0.72905 1.6182 C 0.79248 1.93899 0.0491 H 1.089 2.85898 0.51832 H 0.6296 2.00567 -1.00962 C 0.80512 -0.47664 0.04884 H 0.62074 -0.54418 -1.00578 H 1.08872 -1.399 0.52092 Add virtual bond connecting atoms C11 and C6 Dist= 4.11D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. The following ModRedundant input section has been read: B 6 11 D B 3 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.377 estimate D2E/DX2 ! ! R3 R(1,6) 1.3867 estimate D2E/DX2 ! ! R4 R(3,4) 1.0743 estimate D2E/DX2 ! ! R5 R(3,5) 1.0727 estimate D2E/DX2 ! ! R6 R(3,14) 2.1989 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0732 estimate D2E/DX2 ! ! R8 R(6,8) 1.0745 estimate D2E/DX2 ! ! R9 R(6,11) 2.1742 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3866 estimate D2E/DX2 ! ! R12 R(9,14) 1.377 estimate D2E/DX2 ! ! R13 R(11,12) 1.0745 estimate D2E/DX2 ! ! R14 R(11,13) 1.0732 estimate D2E/DX2 ! ! R15 R(14,15) 1.0727 estimate D2E/DX2 ! ! R16 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.2026 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.0244 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.8697 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.1595 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.9253 estimate D2E/DX2 ! ! A6 A(1,3,14) 99.607 estimate D2E/DX2 ! ! A7 A(4,3,5) 115.0396 estimate D2E/DX2 ! ! A8 A(4,3,14) 98.9542 estimate D2E/DX2 ! ! A9 A(5,3,14) 93.4142 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.4848 estimate D2E/DX2 ! ! A11 A(1,6,8) 119.7896 estimate D2E/DX2 ! ! A12 A(1,6,11) 99.9911 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.7984 estimate D2E/DX2 ! ! A14 A(7,6,11) 94.7283 estimate D2E/DX2 ! ! A15 A(8,6,11) 99.5898 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.0222 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.2016 estimate D2E/DX2 ! ! A18 A(11,9,14) 121.8715 estimate D2E/DX2 ! ! A19 A(6,11,9) 99.9787 estimate D2E/DX2 ! ! A20 A(6,11,12) 99.5768 estimate D2E/DX2 ! ! A21 A(6,11,13) 94.7484 estimate D2E/DX2 ! ! A22 A(9,11,12) 119.79 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.484 estimate D2E/DX2 ! ! A24 A(12,11,13) 114.8017 estimate D2E/DX2 ! ! A25 A(3,14,9) 99.5936 estimate D2E/DX2 ! ! A26 A(3,14,15) 93.4394 estimate D2E/DX2 ! ! A27 A(3,14,16) 98.9331 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.9228 estimate D2E/DX2 ! ! A29 A(9,14,16) 120.1609 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.0452 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -14.0476 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -168.1115 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 92.2679 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -178.0292 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 27.9069 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -71.7137 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 166.7796 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 15.2723 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -91.9311 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -29.2115 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 179.2812 estimate D2E/DX2 ! ! D12 D(3,1,6,11) 72.0777 estimate D2E/DX2 ! ! D13 D(1,3,14,9) 55.0231 estimate D2E/DX2 ! ! D14 D(1,3,14,15) -66.1067 estimate D2E/DX2 ! ! D15 D(1,3,14,16) 177.869 estimate D2E/DX2 ! ! D16 D(4,3,14,9) 177.8778 estimate D2E/DX2 ! ! D17 D(4,3,14,15) 56.748 estimate D2E/DX2 ! ! D18 D(4,3,14,16) -59.2763 estimate D2E/DX2 ! ! D19 D(5,3,14,9) -66.1058 estimate D2E/DX2 ! ! D20 D(5,3,14,15) 172.7644 estimate D2E/DX2 ! ! D21 D(5,3,14,16) 56.7401 estimate D2E/DX2 ! ! D22 D(1,6,11,9) -54.9866 estimate D2E/DX2 ! ! D23 D(1,6,11,12) -177.7566 estimate D2E/DX2 ! ! D24 D(1,6,11,13) 66.0829 estimate D2E/DX2 ! ! D25 D(7,6,11,9) 66.081 estimate D2E/DX2 ! ! D26 D(7,6,11,12) -56.689 estimate D2E/DX2 ! ! D27 D(7,6,11,13) -172.8495 estimate D2E/DX2 ! ! D28 D(8,6,11,9) -177.7642 estimate D2E/DX2 ! ! D29 D(8,6,11,12) 59.4657 estimate D2E/DX2 ! ! D30 D(8,6,11,13) -56.6948 estimate D2E/DX2 ! ! D31 D(10,9,11,6) -91.9003 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 15.2795 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 166.7944 estimate D2E/DX2 ! ! D34 D(14,9,11,6) 72.1026 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 179.2824 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -29.2027 estimate D2E/DX2 ! ! D37 D(10,9,14,3) 92.2374 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -168.1211 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -14.0444 estimate D2E/DX2 ! ! D40 D(11,9,14,3) -71.738 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 27.9035 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -178.0198 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702786 0.727554 0.000000 2 1 0 -2.068421 0.729026 -1.011941 3 6 0 -1.334244 -0.476656 0.557041 4 1 0 -1.618190 -1.399026 0.085157 5 1 0 -1.149406 -0.544250 1.611572 6 6 0 -1.321664 1.938975 0.556798 7 1 0 -1.158415 2.005687 1.615455 8 1 0 -1.618408 2.858969 0.087713 9 6 0 1.173350 0.727570 0.606045 10 1 0 1.538403 0.729053 1.618203 11 6 0 0.792479 1.938989 0.049095 12 1 0 1.088997 2.858977 0.518324 13 1 0 0.629602 2.005674 -1.009623 14 6 0 0.805118 -0.476638 0.048840 15 1 0 0.620745 -0.544184 -1.005779 16 1 0 1.088722 -1.398999 0.520921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075971 0.000000 3 C 1.377041 2.110542 0.000000 4 H 2.129965 2.436173 1.074275 0.000000 5 H 2.126236 3.057554 1.072739 1.811172 0.000000 6 C 1.386658 2.117207 2.415664 3.384173 2.703447 7 H 2.130648 3.059605 2.704290 3.761021 2.549955 8 H 2.134887 2.438935 3.380446 4.257996 3.758193 9 C 2.939294 3.623114 2.782192 3.547736 2.832632 10 H 3.622691 4.463948 3.291186 4.104026 2.974166 11 C 2.774227 3.282462 3.258267 4.117642 3.518342 12 H 3.550448 4.104594 4.123112 5.064296 4.217534 13 H 2.844813 2.984822 3.531727 4.224109 4.066650 14 C 2.782454 3.291825 2.198895 2.593172 2.503372 15 H 2.833320 2.975351 2.503787 2.633197 3.159740 16 H 3.547690 4.104352 2.592834 2.741763 2.632363 6 7 8 9 10 6 C 0.000000 7 H 1.073245 0.000000 8 H 1.074471 1.809332 0.000000 9 C 2.773990 2.844225 3.550415 0.000000 10 H 3.281840 2.983728 4.104193 1.075978 0.000000 11 C 2.174250 2.502783 2.580743 1.386648 2.117179 12 H 2.580537 2.642473 2.741436 2.134878 2.438909 13 H 2.503111 3.176168 2.643068 2.130633 3.059600 14 C 3.258283 3.531527 4.123260 1.377022 2.110520 15 H 3.518618 4.066708 4.217935 2.126196 3.057533 16 H 4.117441 4.223685 5.064239 2.129954 2.436153 11 12 13 14 15 11 C 0.000000 12 H 1.074466 0.000000 13 H 1.073248 1.809363 0.000000 14 C 2.415660 3.380434 2.704260 0.000000 15 H 2.703405 3.758145 2.549876 1.072743 0.000000 16 H 3.384161 4.257977 3.761004 1.074263 1.811222 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 -1.438159 -0.002439 -0.302977 2 1 0 -1.803793 -0.000967 -1.314917 3 6 0 -1.069617 -1.206650 0.254065 4 1 0 -1.353563 -2.129020 -0.217819 5 1 0 -0.884779 -1.274243 1.308595 6 6 0 -1.057036 1.208982 0.253822 7 1 0 -0.893788 1.275693 1.312479 8 1 0 -1.353781 2.128976 -0.215264 9 6 0 1.437977 -0.002423 0.303069 10 1 0 1.803031 -0.000941 1.315226 11 6 0 1.057106 1.208996 -0.253882 12 1 0 1.353625 2.128984 0.215348 13 1 0 0.894229 1.275680 -1.312600 14 6 0 1.069746 -1.206631 -0.254136 15 1 0 0.885372 -1.274177 -1.308755 16 1 0 1.353350 -2.128992 0.217944 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5639268 3.6904383 2.3407301 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 228.0202796862 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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) = -231.615825453 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 -- -11.17116 -11.17044 -11.16921 -11.16856 -11.15269 Alpha occ. eigenvalues -- -11.15268 -1.09027 -1.03897 -0.94101 -0.87891 Alpha occ. eigenvalues -- -0.75849 -0.74722 -0.65322 -0.63651 -0.60352 Alpha occ. eigenvalues -- -0.57838 -0.52956 -0.51195 -0.50433 -0.49676 Alpha occ. eigenvalues -- -0.47989 -0.30314 -0.30129 Alpha virt. eigenvalues -- 0.16141 0.16732 0.28170 0.28804 0.31288 Alpha virt. eigenvalues -- 0.32100 0.32733 0.32992 0.37711 0.38160 Alpha virt. eigenvalues -- 0.38725 0.38757 0.41752 0.53890 0.53991 Alpha virt. eigenvalues -- 0.58180 0.58550 0.87609 0.88034 0.88666 Alpha virt. eigenvalues -- 0.93240 0.98146 0.99522 1.06350 1.07181 Alpha virt. eigenvalues -- 1.07205 1.08424 1.11859 1.13157 1.18502 Alpha virt. eigenvalues -- 1.24473 1.29945 1.30278 1.31651 1.33834 Alpha virt. eigenvalues -- 1.34714 1.38132 1.40410 1.41163 1.43315 Alpha virt. eigenvalues -- 1.46196 1.50876 1.60831 1.64994 1.65461 Alpha virt. eigenvalues -- 1.75885 1.86941 1.97468 2.23878 2.26386 Alpha virt. eigenvalues -- 2.67042 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.274722 0.406009 0.449200 -0.046244 -0.051676 0.433056 2 H 0.406009 0.464507 -0.041202 -0.002157 0.002208 -0.040771 3 C 0.449200 -0.041202 5.308455 0.389948 0.397732 -0.106470 4 H -0.046244 -0.002157 0.389948 0.470339 -0.023601 0.003068 5 H -0.051676 0.002208 0.397732 -0.023601 0.469015 0.000523 6 C 0.433056 -0.040771 -0.106470 0.003068 0.000523 5.307998 7 H -0.051467 0.002193 0.000641 -0.000018 0.001815 0.396464 8 H -0.045748 -0.002152 0.003105 -0.000058 -0.000017 0.389194 9 C -0.039336 0.000025 -0.036728 0.000526 -0.004030 -0.038376 10 H 0.000026 0.000003 0.000105 -0.000008 0.000279 0.000169 11 C -0.038346 0.000170 -0.016991 0.000124 0.000330 0.107893 12 H 0.000561 -0.000008 0.000132 0.000000 -0.000006 -0.007445 13 H -0.003781 0.000269 0.000336 -0.000006 0.000002 -0.012776 14 C -0.036697 0.000105 0.085026 -0.006246 -0.012058 -0.016992 15 H -0.004019 0.000278 -0.012034 -0.000275 0.000545 0.000330 16 H 0.000526 -0.000008 -0.006257 -0.000070 -0.000276 0.000124 7 8 9 10 11 12 1 C -0.051467 -0.045748 -0.039336 0.000026 -0.038346 0.000561 2 H 0.002193 -0.002152 0.000025 0.000003 0.000170 -0.000008 3 C 0.000641 0.003105 -0.036728 0.000105 -0.016991 0.000132 4 H -0.000018 -0.000058 0.000526 -0.000008 0.000124 0.000000 5 H 0.001815 -0.000017 -0.004030 0.000279 0.000330 -0.000006 6 C 0.396464 0.389194 -0.038376 0.000169 0.107893 -0.007445 7 H 0.471095 -0.023718 -0.003791 0.000270 -0.012795 -0.000252 8 H -0.023718 0.471794 0.000561 -0.000008 -0.007435 -0.000043 9 C -0.003791 0.000561 5.274795 0.406008 0.433055 -0.045752 10 H 0.000270 -0.000008 0.406008 0.464523 -0.040776 -0.002152 11 C -0.012795 -0.007435 0.433055 -0.040776 5.307994 0.389194 12 H -0.000252 -0.000043 -0.045752 -0.002152 0.389194 0.471787 13 H 0.000555 -0.000252 -0.051467 0.002193 0.396459 -0.023713 14 C 0.000336 0.000132 0.449195 -0.041205 -0.106476 0.003105 15 H 0.000002 -0.000006 -0.051680 0.002208 0.000522 -0.000017 16 H -0.000006 0.000000 -0.046249 -0.002157 0.003068 -0.000058 13 14 15 16 1 C -0.003781 -0.036697 -0.004019 0.000526 2 H 0.000269 0.000105 0.000278 -0.000008 3 C 0.000336 0.085026 -0.012034 -0.006257 4 H -0.000006 -0.006246 -0.000275 -0.000070 5 H 0.000002 -0.012058 0.000545 -0.000276 6 C -0.012776 -0.016992 0.000330 0.000124 7 H 0.000555 0.000336 0.000002 -0.000006 8 H -0.000252 0.000132 -0.000006 0.000000 9 C -0.051467 0.449195 -0.051680 -0.046249 10 H 0.002193 -0.041205 0.002208 -0.002157 11 C 0.396459 -0.106476 0.000522 0.003068 12 H -0.023713 0.003105 -0.000017 -0.000058 13 H 0.471070 0.000640 0.001816 -0.000018 14 C 0.000640 5.308461 0.397728 0.389950 15 H 0.001816 0.397728 0.468984 -0.023593 16 H -0.000018 0.389950 -0.023593 0.470324 Mulliken charges: 1 1 C -0.246784 2 H 0.210530 3 C -0.414997 4 H 0.214677 5 H 0.219216 6 C -0.415989 7 H 0.218676 8 H 0.214652 9 C -0.246758 10 H 0.210520 11 C -0.415989 12 H 0.214667 13 H 0.218672 14 C -0.415005 15 H 0.219213 16 H 0.214699 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036254 3 C 0.018896 6 C 0.017338 9 C -0.036237 11 C 0.017350 14 C 0.018907 Electronic spatial extent (au): = 592.6907 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0043 Z= 0.0001 Tot= 0.0043 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0064 YY= -35.6245 ZZ= -36.6285 XY= 0.0001 XZ= 1.9141 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2532 YY= 3.1286 ZZ= 2.1246 XY= 0.0001 XZ= 1.9141 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0053 YYY= -0.2216 ZZZ= -0.0002 XYY= -0.0002 XXY= 0.2163 XXZ= -0.0050 XZZ= 0.0025 YZZ= -0.0213 YYZ= 0.0011 XYZ= -0.0487 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -438.9412 YYYY= -307.7784 ZZZZ= -87.0568 XXXY= 0.0010 XXXZ= 13.5401 YYYX= 0.0008 YYYZ= -0.0008 ZZZX= 2.6044 ZZZY= 0.0000 XXYY= -116.0266 XXZZ= -78.3347 YYZZ= -68.7701 XXYZ= 0.0003 YYXZ= 4.1207 ZZXY= -0.0003 N-N= 2.280202796862D+02 E-N=-9.943189259963D+02 KE= 2.311230317543D+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 0.000036875 -0.000073467 0.000004966 2 1 -0.000003119 0.000007068 -0.000002952 3 6 0.006876446 0.000047879 -0.001671731 4 1 0.000013440 0.000001034 -0.000005555 5 1 0.000017714 -0.000004455 -0.000004543 6 6 0.013815711 0.000026229 -0.003288364 7 1 -0.000010568 0.000002496 -0.000001049 8 1 -0.000007526 -0.000005160 -0.000009553 9 6 -0.000009285 -0.000066774 0.000001460 10 1 0.000009487 0.000006662 -0.000001988 11 6 -0.013826168 0.000019634 0.003291121 12 1 0.000013558 -0.000002923 0.000005934 13 1 0.000001171 0.000005368 0.000003046 14 6 -0.006898550 0.000052815 0.001671939 15 1 -0.000031157 -0.000012078 0.000008538 16 1 0.000001972 -0.000004328 -0.000001268 ------------------------------------------------------------------- Cartesian Forces: Max 0.013826168 RMS 0.003240908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013702554 RMS 0.001681747 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071961 RMS(Int)= 0.00014015 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702154 0.727522 -0.000089 2 1 0 -2.067834 0.728945 -1.012013 3 6 0 -1.333048 -0.476619 0.556752 4 1 0 -1.616713 -1.399029 0.084779 5 1 0 -1.148161 -0.544230 1.611273 6 6 0 -1.321550 1.939017 0.556878 7 1 0 -1.158254 2.005707 1.615529 8 1 0 -1.618614 2.858967 0.087907 9 6 0 1.172717 0.727538 0.606135 10 1 0 1.537817 0.728972 1.618275 11 6 0 0.792366 1.939031 0.049016 12 1 0 1.089203 2.858975 0.518130 13 1 0 0.629441 2.005694 -1.009696 14 6 0 0.803921 -0.476600 0.049130 15 1 0 0.619499 -0.544164 -1.005480 16 1 0 1.087245 -1.399002 0.521299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075971 0.000000 3 C 1.377050 2.110526 0.000000 4 H 2.129959 2.436132 1.074275 0.000000 5 H 2.126205 3.057516 1.072739 1.811189 0.000000 6 C 1.386647 2.117223 2.415663 3.384162 2.703392 7 H 2.130682 3.059646 2.704349 3.761065 2.549960 8 H 2.134896 2.438979 3.380458 4.257998 3.758153 9 C 2.938094 3.622096 2.780520 3.546128 2.830932 10 H 3.621673 4.463086 3.289703 4.102567 2.972469 11 C 2.773589 3.281895 3.257382 4.116745 3.517510 12 H 3.550115 4.104297 4.122496 5.063633 4.216938 13 H 2.844181 2.984189 3.530863 4.223177 4.065890 14 C 2.780782 3.290341 2.196433 2.590679 2.501098 15 H 2.831620 2.973653 2.501513 2.630609 3.157850 16 H 3.546082 4.102893 2.590341 2.738967 2.629776 6 7 8 9 10 6 C 0.000000 7 H 1.073245 0.000000 8 H 1.074471 1.809312 0.000000 9 C 2.773351 2.843593 3.550082 0.000000 10 H 3.281274 2.983096 4.103896 1.075978 0.000000 11 C 2.174067 2.502664 2.580818 1.386637 2.117195 12 H 2.580612 2.642615 2.741782 2.134886 2.438952 13 H 2.502991 3.176108 2.643210 2.130667 3.059641 14 C 3.257398 3.530664 4.122644 1.377031 2.110503 15 H 3.517786 4.065948 4.217339 2.126165 3.057494 16 H 4.116544 4.222754 5.063576 2.129947 2.436112 11 12 13 14 15 11 C 0.000000 12 H 1.074466 0.000000 13 H 1.073248 1.809343 0.000000 14 C 2.415659 3.380445 2.704319 0.000000 15 H 2.703350 3.758106 2.549881 1.072743 0.000000 16 H 3.384150 4.257978 3.761049 1.074263 1.811239 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 -1.437527 -0.002482 -0.303066 2 1 0 -1.803207 -0.001059 -1.314990 3 6 0 -1.068420 -1.206622 0.253775 4 1 0 -1.352086 -2.129033 -0.218198 5 1 0 -0.883534 -1.274234 1.308296 6 6 0 -1.056923 1.209013 0.253901 7 1 0 -0.893627 1.275703 1.312552 8 1 0 -1.353987 2.128963 -0.215069 9 6 0 1.437345 -0.002465 0.303158 10 1 0 1.802444 -0.001032 1.315299 11 6 0 1.056993 1.209027 -0.253961 12 1 0 1.353831 2.128971 0.215153 13 1 0 0.894068 1.275690 -1.312673 14 6 0 1.068549 -1.206604 -0.253847 15 1 0 0.884127 -1.274168 -1.308456 16 1 0 1.351873 -2.129006 0.218322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5639818 3.6939158 2.3421088 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 228.0598661284 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -231.615863355 A.U. after 9 cycles NFock= 9 Conv=0.34D-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 -0.000099597 0.000202154 0.000011490 2 1 0.000000029 0.000015171 -0.000004612 3 6 0.007056271 -0.000079058 -0.001607159 4 1 -0.000028459 -0.000000019 0.000013932 5 1 -0.000067196 -0.000016578 0.000014296 6 6 0.013613715 -0.000112682 -0.003328504 7 1 0.000004241 -0.000001988 -0.000007190 8 1 0.000008895 -0.000005374 -0.000022511 9 6 0.000127258 0.000208920 -0.000005065 10 1 0.000006336 0.000014770 -0.000000327 11 6 -0.013624186 -0.000119313 0.003331325 12 1 -0.000002884 -0.000003138 0.000018887 13 1 -0.000013632 0.000000869 0.000009177 14 6 -0.007078387 -0.000074151 0.001607257 15 1 0.000053657 -0.000024199 -0.000010244 16 1 0.000043937 -0.000005384 -0.000020751 ------------------------------------------------------------------- Cartesian Forces: Max 0.013624186 RMS 0.003222164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013537302 RMS 0.001661827 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071822 RMS(Int)= 0.00014024 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702159 0.727586 -0.000089 2 1 0 -2.067838 0.729108 -1.012013 3 6 0 -1.334132 -0.476694 0.557120 4 1 0 -1.618400 -1.399023 0.085350 5 1 0 -1.149248 -0.544269 1.611644 6 6 0 -1.320467 1.938934 0.556506 7 1 0 -1.157172 2.005666 1.615154 8 1 0 -1.616935 2.858972 0.087332 9 6 0 1.172722 0.727602 0.606135 10 1 0 1.537821 0.729134 1.618275 11 6 0 0.791283 1.938948 0.049388 12 1 0 1.087524 2.858980 0.518705 13 1 0 0.628359 2.005654 -1.009322 14 6 0 0.805006 -0.476675 0.048761 15 1 0 0.620586 -0.544203 -1.005851 16 1 0 1.088932 -1.398995 0.520728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075971 0.000000 3 C 1.377032 2.110560 0.000000 4 H 2.129972 2.436214 1.074275 0.000000 5 H 2.126267 3.057593 1.072739 1.811154 0.000000 6 C 1.386668 2.117190 2.415666 3.384184 2.703503 7 H 2.130613 3.059563 2.704231 3.760976 2.549951 8 H 2.134880 2.438892 3.380436 4.257995 3.758233 9 C 2.938103 3.622104 2.781555 3.547409 2.832005 10 H 3.621681 4.463093 3.290620 4.103735 2.973540 11 C 2.772562 3.280984 3.257377 4.117027 3.517481 12 H 3.548848 4.103141 4.122209 5.063636 4.216606 13 H 2.843118 2.983128 3.530886 4.223512 4.065889 14 C 2.781817 3.291259 2.198712 2.593252 2.503253 15 H 2.832693 2.974724 2.503668 2.633342 3.159682 16 H 3.547363 4.104061 2.592914 2.742116 2.632508 6 7 8 9 10 6 C 0.000000 7 H 1.073245 0.000000 8 H 1.074471 1.809352 0.000000 9 C 2.772324 2.842530 3.548814 0.000000 10 H 3.280363 2.982035 4.102741 1.075978 0.000000 11 C 2.171787 2.500511 2.578255 1.386658 2.117163 12 H 2.578049 2.639887 2.738646 2.134870 2.438865 13 H 2.500838 3.174271 2.640482 2.130598 3.059558 14 C 3.257393 3.530687 4.122357 1.377013 2.110537 15 H 3.517757 4.065947 4.217007 2.126227 3.057572 16 H 4.116826 4.223088 5.063579 2.129961 2.436195 11 12 13 14 15 11 C 0.000000 12 H 1.074466 0.000000 13 H 1.073248 1.809383 0.000000 14 C 2.415662 3.380423 2.704201 0.000000 15 H 2.703462 3.758185 2.549871 1.072743 0.000000 16 H 3.384172 4.257976 3.760959 1.074263 1.811204 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 -1.437532 -0.002397 -0.303066 2 1 0 -1.803211 -0.000876 -1.314990 3 6 0 -1.069504 -1.206677 0.254143 4 1 0 -1.353772 -2.129006 -0.217626 5 1 0 -0.884620 -1.274253 1.308667 6 6 0 -1.055840 1.208950 0.253529 7 1 0 -0.892545 1.275683 1.312178 8 1 0 -1.352308 2.128989 -0.215645 9 6 0 1.437350 -0.002381 0.303158 10 1 0 1.802448 -0.000849 1.315299 11 6 0 1.055910 1.208965 -0.253589 12 1 0 1.352151 2.128997 0.215729 13 1 0 0.892986 1.275671 -1.312299 14 6 0 1.069633 -1.206658 -0.254215 15 1 0 0.885213 -1.274186 -1.308827 16 1 0 1.353559 -2.128978 0.217752 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5640051 3.6938877 2.3421023 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 228.0599841460 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -231.615893771 A.U. after 9 cycles NFock= 9 Conv=0.46D-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 -0.000097527 -0.000354407 0.000009862 2 1 -0.000000823 -0.000001233 -0.000004436 3 6 0.006672623 0.000189067 -0.001712603 4 1 0.000029279 0.000000952 -0.000017824 5 1 0.000032459 -0.000000801 -0.000010963 6 6 0.014013119 0.000157021 -0.003226182 7 1 -0.000095799 0.000015051 0.000017995 8 1 -0.000053495 -0.000004026 0.000011440 9 6 0.000125191 -0.000347784 -0.000003452 10 1 0.000007178 -0.000001642 -0.000000498 11 6 -0.014023576 0.000150437 0.003228843 12 1 0.000059575 -0.000001789 -0.000015055 13 1 0.000086322 0.000017920 -0.000015953 14 6 -0.006694736 0.000194049 0.001712887 15 1 -0.000045898 -0.000008407 0.000014946 16 1 -0.000013891 -0.000004408 0.000010993 ------------------------------------------------------------------- Cartesian Forces: Max 0.014023576 RMS 0.003257985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013624384 RMS 0.001667020 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04996 0.00792 0.01535 0.01806 0.02371 Eigenvalues --- 0.02411 0.03557 0.04660 0.06010 0.06117 Eigenvalues --- 0.06253 0.06337 0.06763 0.07214 0.07271 Eigenvalues --- 0.07906 0.07964 0.08019 0.08347 0.08417 Eigenvalues --- 0.08979 0.09401 0.11193 0.13991 0.15143 Eigenvalues --- 0.15451 0.16915 0.22056 0.36485 0.36486 Eigenvalues --- 0.36671 0.36672 0.36695 0.36697 0.36823 Eigenvalues --- 0.36824 0.36886 0.36887 0.44321 0.47564 Eigenvalues --- 0.48920 0.49320 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A19 1 0.63270 -0.59642 0.11217 0.11216 -0.11080 A12 R11 R3 D35 D11 1 -0.11079 -0.09274 -0.09273 -0.08991 -0.08985 RFO step: Lambda0=4.467783383D-04 Lambda=-6.09248044D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.707 Iteration 1 RMS(Cart)= 0.02869065 RMS(Int)= 0.00467505 Iteration 2 RMS(Cart)= 0.00647488 RMS(Int)= 0.00022770 Iteration 3 RMS(Cart)= 0.00000865 RMS(Int)= 0.00022764 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03329 0.00000 0.00000 0.00013 0.00013 2.03342 R2 2.60223 -0.00007 0.00000 0.00815 0.00814 2.61037 R3 2.62040 0.00005 0.00000 -0.00290 -0.00289 2.61752 R4 2.03008 0.00000 0.00000 0.00057 0.00057 2.03066 R5 2.02718 0.00000 0.00000 0.00026 0.00026 2.02744 R6 4.15531 -0.00763 0.00000 -0.24530 -0.24531 3.91000 R7 2.02814 0.00000 0.00000 0.00004 0.00004 2.02818 R8 2.03046 0.00000 0.00000 0.00054 0.00054 2.03099 R9 4.10874 -0.01370 0.00000 -0.15820 -0.15820 3.95054 R10 2.03330 0.00000 0.00000 0.00013 0.00013 2.03343 R11 2.62038 0.00005 0.00000 -0.00289 -0.00288 2.61750 R12 2.60219 -0.00006 0.00000 0.00817 0.00816 2.61035 R13 2.03045 0.00000 0.00000 0.00054 0.00054 2.03099 R14 2.02814 0.00000 0.00000 0.00004 0.00004 2.02819 R15 2.02719 0.00000 0.00000 0.00026 0.00026 2.02745 R16 2.03006 0.00000 0.00000 0.00058 0.00058 2.03064 A1 2.06302 0.00006 0.00000 0.00290 0.00282 2.06584 A2 2.05991 -0.00007 0.00000 0.00262 0.00255 2.06246 A3 2.12703 0.00001 0.00000 -0.01509 -0.01567 2.11136 A4 2.09718 0.00004 0.00000 -0.00904 -0.00948 2.08770 A5 2.09309 0.00010 0.00000 -0.00793 -0.00892 2.08417 A6 1.73847 -0.00062 0.00000 0.02738 0.02759 1.76606 A7 2.00782 -0.00004 0.00000 -0.00808 -0.00857 1.99925 A8 1.72708 0.00038 0.00000 0.00693 0.00691 1.73399 A9 1.63039 0.00006 0.00000 0.02295 0.02301 1.65339 A10 2.08540 -0.00010 0.00000 -0.00413 -0.00445 2.08095 A11 2.09072 -0.00004 0.00000 -0.00600 -0.00611 2.08462 A12 1.74517 0.00061 0.00000 0.01144 0.01167 1.75685 A13 2.00361 0.00005 0.00000 -0.00497 -0.00514 1.99847 A14 1.65332 -0.00005 0.00000 0.01073 0.01071 1.66403 A15 1.73817 -0.00038 0.00000 0.00944 0.00935 1.74752 A16 2.05988 -0.00006 0.00000 0.00263 0.00256 2.06243 A17 2.06301 0.00007 0.00000 0.00290 0.00282 2.06583 A18 2.12706 -0.00001 0.00000 -0.01511 -0.01569 2.11137 A19 1.74496 0.00062 0.00000 0.01153 0.01176 1.75672 A20 1.73794 -0.00037 0.00000 0.00951 0.00942 1.74736 A21 1.65367 -0.00007 0.00000 0.01059 0.01057 1.66425 A22 2.09073 -0.00005 0.00000 -0.00599 -0.00610 2.08463 A23 2.08539 -0.00010 0.00000 -0.00414 -0.00445 2.08094 A24 2.00367 0.00005 0.00000 -0.00499 -0.00515 1.99852 A25 1.73824 -0.00061 0.00000 0.02748 0.02770 1.76594 A26 1.63083 0.00004 0.00000 0.02276 0.02282 1.65364 A27 1.72671 0.00039 0.00000 0.00706 0.00705 1.73376 A28 2.09305 0.00010 0.00000 -0.00791 -0.00890 2.08415 A29 2.09720 0.00003 0.00000 -0.00904 -0.00949 2.08772 A30 2.00792 -0.00004 0.00000 -0.00812 -0.00860 1.99932 D1 -0.24518 0.00018 0.00000 -0.03463 -0.03448 -0.27966 D2 -2.93410 -0.00004 0.00000 0.03036 0.03021 -2.90389 D3 1.61038 0.00024 0.00000 -0.01146 -0.01147 1.59891 D4 -3.10720 0.00019 0.00000 0.00422 0.00427 -3.10292 D5 0.48707 -0.00003 0.00000 0.06921 0.06897 0.55604 D6 -1.25164 0.00025 0.00000 0.02739 0.02729 -1.22435 D7 2.91085 -0.00003 0.00000 -0.01647 -0.01647 2.89439 D8 0.26655 0.00017 0.00000 0.01875 0.01872 0.28527 D9 -1.60450 0.00025 0.00000 0.00204 0.00205 -1.60245 D10 -0.50984 -0.00002 0.00000 -0.05520 -0.05510 -0.56494 D11 3.12905 0.00018 0.00000 -0.01998 -0.01992 3.10913 D12 1.25799 0.00026 0.00000 -0.03669 -0.03658 1.22141 D13 0.96033 0.00005 0.00000 0.00325 0.00324 0.96358 D14 -1.15378 0.00005 0.00000 0.00135 0.00119 -1.15259 D15 3.10440 0.00003 0.00000 0.00397 0.00402 3.10842 D16 3.10455 0.00002 0.00000 0.00392 0.00396 3.10852 D17 0.99044 0.00002 0.00000 0.00202 0.00191 0.99235 D18 -1.03457 0.00000 0.00000 0.00465 0.00474 -1.02983 D19 -1.15376 0.00005 0.00000 0.00135 0.00119 -1.15257 D20 3.01531 0.00004 0.00000 -0.00055 -0.00087 3.01444 D21 0.99030 0.00002 0.00000 0.00208 0.00196 0.99226 D22 -0.95970 0.00005 0.00000 -0.00306 -0.00287 -0.96256 D23 -3.10244 0.00002 0.00000 -0.00334 -0.00326 -3.10570 D24 1.15336 0.00005 0.00000 -0.00230 -0.00218 1.15119 D25 1.15333 0.00005 0.00000 -0.00228 -0.00216 1.15118 D26 -0.98941 0.00003 0.00000 -0.00256 -0.00255 -0.99196 D27 -3.01679 0.00006 0.00000 -0.00151 -0.00147 -3.01826 D28 -3.10257 0.00003 0.00000 -0.00329 -0.00320 -3.10578 D29 1.03787 0.00000 0.00000 -0.00357 -0.00360 1.03428 D30 -0.98951 0.00003 0.00000 -0.00252 -0.00251 -0.99202 D31 -1.60396 0.00023 0.00000 0.00188 0.00189 -1.60207 D32 0.26668 0.00017 0.00000 0.01874 0.01871 0.28538 D33 2.91111 -0.00003 0.00000 -0.01651 -0.01651 2.89460 D34 1.25843 0.00024 0.00000 -0.03687 -0.03677 1.22166 D35 3.12907 0.00018 0.00000 -0.02001 -0.01995 3.10912 D36 -0.50968 -0.00002 0.00000 -0.05527 -0.05517 -0.56485 D37 1.60985 0.00026 0.00000 -0.01131 -0.01131 1.59853 D38 -2.93427 -0.00004 0.00000 0.03036 0.03021 -2.90405 D39 -0.24512 0.00017 0.00000 -0.03470 -0.03456 -0.27968 D40 -1.25206 0.00027 0.00000 0.02756 0.02746 -1.22460 D41 0.48701 -0.00003 0.00000 0.06923 0.06899 0.55600 D42 -3.10703 0.00018 0.00000 0.00417 0.00422 -3.10282 Item Value Threshold Converged? Maximum Force 0.013703 0.000450 NO RMS Force 0.001682 0.000300 NO Maximum Displacement 0.120119 0.001800 NO RMS Displacement 0.033867 0.001200 NO Predicted change in Energy=-2.907008D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.677514 0.728372 -0.004563 2 1 0 -2.048076 0.729647 -1.014784 3 6 0 -1.270725 -0.472483 0.543703 4 1 0 -1.562016 -1.395314 0.076533 5 1 0 -1.108495 -0.540429 1.602065 6 6 0 -1.280759 1.934981 0.547945 7 1 0 -1.127925 2.000852 1.608231 8 1 0 -1.587038 2.854657 0.083739 9 6 0 1.148164 0.728392 0.610585 10 1 0 1.518331 0.729676 1.620955 11 6 0 0.751548 1.934993 0.057980 12 1 0 1.057668 2.854675 0.522273 13 1 0 0.598936 2.000833 -1.002343 14 6 0 0.741554 -0.472462 0.062207 15 1 0 0.579591 -0.540377 -0.996201 16 1 0 1.032637 -1.395291 0.529497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076040 0.000000 3 C 1.381350 2.116193 0.000000 4 H 2.128370 2.437762 1.074577 0.000000 5 H 2.124828 3.056763 1.072877 1.806587 0.000000 6 C 1.385130 2.117481 2.407489 3.375233 2.696015 7 H 2.126584 3.056607 2.696479 3.750797 2.541362 8 H 2.130040 2.436180 3.373646 4.250051 3.749790 9 C 2.891862 3.585774 2.701407 3.484310 2.772264 10 H 3.585489 4.434678 3.222497 4.048377 2.917831 11 C 2.712967 3.231343 3.181424 4.055104 3.460011 12 H 3.504275 4.064964 4.061016 5.012368 4.169525 13 H 2.792301 2.936450 3.464561 4.167433 4.019486 14 C 2.701546 3.222888 2.069083 2.481591 2.408000 15 H 2.772651 2.918551 2.408232 2.543256 3.098486 16 H 3.484263 4.048575 2.481382 2.633894 2.542762 6 7 8 9 10 6 C 0.000000 7 H 1.073268 0.000000 8 H 1.074755 1.806612 0.000000 9 C 2.712831 2.791959 3.504269 0.000000 10 H 3.230946 2.935766 4.064713 1.076045 0.000000 11 C 2.090536 2.437219 2.513052 1.385122 2.117460 12 H 2.512914 2.585563 2.680818 2.130039 2.436171 13 H 2.437414 3.130040 2.585938 2.126568 3.056602 14 C 3.181427 3.464452 4.061100 1.381340 2.116179 15 H 3.460157 4.019518 4.169749 2.124808 3.056758 16 H 4.054979 4.167192 5.012331 2.128369 2.437758 11 12 13 14 15 11 C 0.000000 12 H 1.074752 0.000000 13 H 1.073270 1.806636 0.000000 14 C 2.407480 3.373638 2.696441 0.000000 15 H 2.695983 3.749759 2.541291 1.072880 0.000000 16 H 3.375224 4.250046 3.750771 1.074571 1.806622 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 -1.417157 -0.001806 -0.287234 2 1 0 -1.802179 -0.000525 -1.292033 3 6 0 -1.002569 -1.202670 0.255139 4 1 0 -1.300555 -2.125495 -0.207800 5 1 0 -0.825167 -1.270618 1.311064 6 6 0 -1.012486 1.204794 0.259520 7 1 0 -0.844449 1.270663 1.317504 8 1 0 -1.325374 2.124477 -0.200245 9 6 0 1.417059 -0.001851 0.287296 10 1 0 1.801688 -0.000573 1.292250 11 6 0 1.012581 1.204759 -0.259562 12 1 0 1.325353 2.124434 0.200289 13 1 0 0.844769 1.270600 -1.317585 14 6 0 1.002593 -1.202697 -0.255187 15 1 0 0.825455 -1.270609 -1.311161 16 1 0 1.300331 -2.125531 0.207879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5984724 3.9210672 2.4354243 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 230.8194594833 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000001 -0.006481 0.000012 Ang= 0.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724548. 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) = -231.618665994 A.U. after 11 cycles NFock= 11 Conv=0.76D-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 -0.002614411 0.004172312 -0.000865767 2 1 0.000119835 -0.000143039 0.000084313 3 6 0.006824058 -0.003712450 0.000210786 4 1 -0.001034012 -0.000430532 0.000393443 5 1 -0.001680848 -0.000272825 0.000724364 6 6 0.004305912 -0.000354053 -0.001747551 7 1 -0.000092959 0.000302629 0.000188785 8 1 0.000066042 0.000439672 0.000053262 9 6 0.002627896 0.004174208 0.000870342 10 1 -0.000113449 -0.000143836 -0.000088364 11 6 -0.004313867 -0.000357009 0.001748250 12 1 -0.000061230 0.000440578 -0.000056189 13 1 0.000086837 0.000305347 -0.000186893 14 6 -0.006836987 -0.003711155 -0.000209514 15 1 0.001672034 -0.000276919 -0.000720612 16 1 0.001045149 -0.000432928 -0.000398656 ------------------------------------------------------------------- Cartesian Forces: Max 0.006836987 RMS 0.002164917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004834712 RMS 0.000959044 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05164 0.00816 0.01488 0.01908 0.02383 Eigenvalues --- 0.02437 0.03555 0.04592 0.06026 0.06155 Eigenvalues --- 0.06246 0.06350 0.06931 0.07143 0.07309 Eigenvalues --- 0.07830 0.07955 0.08055 0.08398 0.08547 Eigenvalues --- 0.09113 0.09458 0.11352 0.14240 0.14934 Eigenvalues --- 0.15280 0.16928 0.22068 0.36485 0.36486 Eigenvalues --- 0.36671 0.36672 0.36696 0.36698 0.36823 Eigenvalues --- 0.36824 0.36886 0.36888 0.44201 0.47458 Eigenvalues --- 0.48918 0.49433 Eigenvectors required to have negative eigenvalues: R6 R9 A25 A6 A12 1 0.62152 -0.60304 -0.11478 -0.11474 0.10554 A19 R12 R2 D39 D1 1 0.10551 -0.09434 -0.09434 0.09426 0.09419 RFO step: Lambda0=1.019358004D-06 Lambda=-1.35310658D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01843389 RMS(Int)= 0.00030543 Iteration 2 RMS(Cart)= 0.00022696 RMS(Int)= 0.00022088 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00022088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03342 -0.00012 0.00000 -0.00047 -0.00047 2.03295 R2 2.61037 0.00483 0.00000 0.01447 0.01445 2.62483 R3 2.61752 0.00039 0.00000 0.00670 0.00672 2.62424 R4 2.03066 0.00048 0.00000 0.00247 0.00247 2.03312 R5 2.02744 0.00048 0.00000 0.00208 0.00208 2.02953 R6 3.91000 -0.00199 0.00000 -0.10581 -0.10584 3.80416 R7 2.02818 0.00019 0.00000 0.00119 0.00119 2.02937 R8 2.03099 0.00033 0.00000 0.00194 0.00194 2.03293 R9 3.95054 -0.00397 0.00000 -0.14233 -0.14230 3.80824 R10 2.03343 -0.00012 0.00000 -0.00048 -0.00048 2.03295 R11 2.61750 0.00039 0.00000 0.00671 0.00673 2.62423 R12 2.61035 0.00483 0.00000 0.01449 0.01446 2.62482 R13 2.03099 0.00034 0.00000 0.00194 0.00194 2.03293 R14 2.02819 0.00019 0.00000 0.00118 0.00118 2.02937 R15 2.02745 0.00048 0.00000 0.00208 0.00208 2.02953 R16 2.03064 0.00048 0.00000 0.00248 0.00248 2.03312 A1 2.06584 -0.00030 0.00000 -0.00354 -0.00360 2.06224 A2 2.06246 0.00002 0.00000 -0.00022 -0.00029 2.06218 A3 2.11136 0.00024 0.00000 -0.00617 -0.00665 2.10471 A4 2.08770 0.00010 0.00000 -0.00745 -0.00788 2.07982 A5 2.08417 -0.00045 0.00000 -0.01018 -0.01092 2.07325 A6 1.76606 -0.00058 0.00000 0.01197 0.01203 1.77809 A7 1.99925 -0.00034 0.00000 -0.01237 -0.01318 1.98608 A8 1.73399 0.00065 0.00000 0.01910 0.01911 1.75311 A9 1.65339 0.00136 0.00000 0.02974 0.02983 1.68323 A10 2.08095 -0.00001 0.00000 -0.00536 -0.00582 2.07513 A11 2.08462 0.00008 0.00000 -0.00419 -0.00438 2.08024 A12 1.75685 0.00052 0.00000 0.02045 0.02055 1.77739 A13 1.99847 -0.00014 0.00000 -0.01031 -0.01049 1.98798 A14 1.66403 -0.00021 0.00000 0.01418 0.01418 1.67821 A15 1.74752 -0.00021 0.00000 0.00370 0.00366 1.75118 A16 2.06243 0.00003 0.00000 -0.00020 -0.00026 2.06217 A17 2.06583 -0.00030 0.00000 -0.00354 -0.00359 2.06223 A18 2.11137 0.00023 0.00000 -0.00619 -0.00666 2.10470 A19 1.75672 0.00053 0.00000 0.02056 0.02066 1.77738 A20 1.74736 -0.00021 0.00000 0.00381 0.00377 1.75114 A21 1.66425 -0.00023 0.00000 0.01401 0.01400 1.67825 A22 2.08463 0.00008 0.00000 -0.00419 -0.00438 2.08025 A23 2.08094 -0.00001 0.00000 -0.00536 -0.00582 2.07512 A24 1.99852 -0.00014 0.00000 -0.01034 -0.01052 1.98799 A25 1.76594 -0.00057 0.00000 0.01209 0.01214 1.77808 A26 1.65364 0.00134 0.00000 0.02953 0.02962 1.68327 A27 1.73376 0.00066 0.00000 0.01929 0.01930 1.75306 A28 2.08415 -0.00045 0.00000 -0.01017 -0.01091 2.07324 A29 2.08772 0.00010 0.00000 -0.00746 -0.00789 2.07983 A30 1.99932 -0.00034 0.00000 -0.01242 -0.01323 1.98609 D1 -0.27966 -0.00072 0.00000 -0.03327 -0.03308 -0.31274 D2 -2.90389 0.00085 0.00000 0.03451 0.03431 -2.86957 D3 1.59891 -0.00027 0.00000 -0.00508 -0.00505 1.59387 D4 -3.10292 -0.00058 0.00000 0.00204 0.00215 -3.10077 D5 0.55604 0.00099 0.00000 0.06982 0.06955 0.62559 D6 -1.22435 -0.00013 0.00000 0.03023 0.03019 -1.19416 D7 2.89439 -0.00009 0.00000 -0.01963 -0.01955 2.87483 D8 0.28527 0.00009 0.00000 0.02437 0.02433 0.30960 D9 -1.60245 -0.00003 0.00000 0.00809 0.00808 -1.59437 D10 -0.56494 -0.00029 0.00000 -0.05546 -0.05537 -0.62031 D11 3.10913 -0.00011 0.00000 -0.01146 -0.01149 3.09764 D12 1.22141 -0.00022 0.00000 -0.02774 -0.02774 1.19367 D13 0.96358 -0.00034 0.00000 -0.00573 -0.00582 0.95776 D14 -1.15259 -0.00013 0.00000 -0.00607 -0.00611 -1.15870 D15 3.10842 -0.00019 0.00000 -0.00321 -0.00330 3.10511 D16 3.10852 -0.00020 0.00000 -0.00329 -0.00339 3.10513 D17 0.99235 0.00001 0.00000 -0.00363 -0.00368 0.98867 D18 -1.02983 -0.00005 0.00000 -0.00076 -0.00087 -1.03070 D19 -1.15257 -0.00013 0.00000 -0.00609 -0.00613 -1.15870 D20 3.01444 0.00008 0.00000 -0.00643 -0.00642 3.00802 D21 0.99226 0.00002 0.00000 -0.00356 -0.00361 0.98865 D22 -0.96256 0.00012 0.00000 0.00491 0.00494 -0.95762 D23 -3.10570 -0.00007 0.00000 0.00125 0.00123 -3.10447 D24 1.15119 0.00017 0.00000 0.00778 0.00788 1.15907 D25 1.15118 0.00016 0.00000 0.00780 0.00790 1.15907 D26 -0.99196 -0.00002 0.00000 0.00413 0.00418 -0.98777 D27 -3.01826 0.00021 0.00000 0.01067 0.01084 -3.00742 D28 -3.10578 -0.00007 0.00000 0.00131 0.00130 -3.10447 D29 1.03428 -0.00026 0.00000 -0.00235 -0.00241 1.03186 D30 -0.99202 -0.00002 0.00000 0.00419 0.00424 -0.98779 D31 -1.60207 -0.00004 0.00000 0.00784 0.00783 -1.59425 D32 0.28538 0.00009 0.00000 0.02432 0.02428 0.30967 D33 2.89460 -0.00009 0.00000 -0.01974 -0.01967 2.87493 D34 1.22166 -0.00024 0.00000 -0.02795 -0.02795 1.19371 D35 3.10912 -0.00010 0.00000 -0.01147 -0.01149 3.09763 D36 -0.56485 -0.00029 0.00000 -0.05553 -0.05544 -0.62030 D37 1.59853 -0.00026 0.00000 -0.00483 -0.00479 1.59374 D38 -2.90405 0.00085 0.00000 0.03458 0.03439 -2.86966 D39 -0.27968 -0.00073 0.00000 -0.03331 -0.03312 -0.31280 D40 -1.22460 -0.00012 0.00000 0.03044 0.03040 -1.19420 D41 0.55600 0.00099 0.00000 0.06985 0.06958 0.62558 D42 -3.10282 -0.00059 0.00000 0.00195 0.00206 -3.10075 Item Value Threshold Converged? Maximum Force 0.004835 0.000450 NO RMS Force 0.000959 0.000300 NO Maximum Displacement 0.069181 0.001800 NO RMS Displacement 0.018414 0.001200 NO Predicted change in Energy=-7.162536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.667840 0.730020 -0.002942 2 1 0 -2.040664 0.730018 -1.012063 3 6 0 -1.243109 -0.476342 0.538917 4 1 0 -1.554955 -1.396975 0.077714 5 1 0 -1.110650 -0.547571 1.602314 6 6 0 -1.244198 1.936336 0.539070 7 1 0 -1.106525 2.007919 1.601696 8 1 0 -1.554168 2.856902 0.076703 9 6 0 1.138574 0.730035 0.608930 10 1 0 1.511282 0.730035 1.618095 11 6 0 0.714939 1.936343 0.066896 12 1 0 1.024855 2.856920 0.529273 13 1 0 0.577301 2.007906 -0.995736 14 6 0 0.713880 -0.476325 0.067047 15 1 0 0.581464 -0.547537 -0.996356 16 1 0 1.025694 -1.396961 0.528264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075789 0.000000 3 C 1.388998 2.120598 0.000000 4 H 2.131515 2.438776 1.075882 0.000000 5 H 2.125922 3.054853 1.073980 1.800917 0.000000 6 C 1.388686 2.120277 2.412678 3.379406 2.705202 7 H 2.126726 3.055713 2.705495 3.757248 2.555493 8 H 2.131406 2.438386 3.379484 4.253877 3.756945 9 C 2.872342 3.568637 2.670705 3.472962 2.770939 10 H 3.568554 4.419734 3.194783 4.037172 2.916685 11 C 2.671653 3.195735 3.142898 4.032810 3.443852 12 H 3.472401 4.036934 4.031673 4.995493 4.159611 13 H 2.767543 2.913246 3.441009 4.158369 4.016156 14 C 2.670722 3.194880 2.013074 2.448536 2.385588 15 H 2.770992 2.916839 2.385624 2.537609 3.101022 16 H 3.472946 4.037226 2.448493 2.619684 2.537521 6 7 8 9 10 6 C 0.000000 7 H 1.073896 0.000000 8 H 1.075781 1.801877 0.000000 9 C 2.671638 2.767497 3.472418 0.000000 10 H 3.195642 2.913103 4.036884 1.075791 0.000000 11 C 2.015234 2.382953 2.448749 1.388685 2.120274 12 H 2.448709 2.532524 2.618431 2.131412 2.438398 13 H 2.382984 3.095469 2.532604 2.126719 3.055714 14 C 3.142899 3.441001 4.031692 1.388995 2.120590 15 H 3.443865 4.016160 4.159638 2.125913 3.054850 16 H 4.032790 4.158343 4.995492 2.131516 2.438778 11 12 13 14 15 11 C 0.000000 12 H 1.075780 0.000000 13 H 1.073896 1.801883 0.000000 14 C 2.412668 3.379479 2.705470 0.000000 15 H 2.705177 3.756923 2.555447 1.073980 0.000000 16 H 3.379400 4.253881 3.757227 1.075881 1.800924 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 -1.409410 -0.000011 -0.275971 2 1 0 -1.803643 -0.000015 -1.276922 3 6 0 -0.973228 -1.206370 0.256718 4 1 0 -1.294822 -2.127005 -0.197738 5 1 0 -0.818148 -1.277598 1.317053 6 6 0 -0.974326 1.206308 0.256894 7 1 0 -0.814050 1.277892 1.316346 8 1 0 -1.294078 2.126872 -0.198766 9 6 0 1.409400 0.000020 0.275985 10 1 0 1.803519 0.000021 1.276983 11 6 0 0.974310 1.206325 -0.256903 12 1 0 1.294000 2.126904 0.198768 13 1 0 0.814069 1.277887 -1.316362 14 6 0 0.973267 -1.206343 -0.256728 15 1 0 0.818231 -1.277557 -1.317070 16 1 0 1.294839 -2.126977 0.197742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910262 4.0555312 2.4788550 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 232.0122632519 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 -0.003546 -0.000014 Ang= -0.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -231.619292819 A.U. after 11 cycles NFock= 11 Conv=0.23D-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 -0.001430150 0.000562278 -0.000727960 2 1 0.000035787 0.000012267 -0.000124262 3 6 0.000623233 -0.000235637 0.000567136 4 1 -0.000426529 0.000138483 -0.000081138 5 1 -0.000196031 -0.000154037 0.000291454 6 6 -0.000018172 -0.000396201 0.000474458 7 1 -0.000533109 0.000149701 0.000298842 8 1 -0.000492023 -0.000076880 0.000024370 9 6 0.001428064 0.000564028 0.000731807 10 1 -0.000032253 0.000012673 0.000122408 11 6 0.000016130 -0.000396328 -0.000474856 12 1 0.000494142 -0.000076432 -0.000024848 13 1 0.000532740 0.000150985 -0.000298418 14 6 -0.000625630 -0.000237367 -0.000567520 15 1 0.000195164 -0.000155530 -0.000291659 16 1 0.000428637 0.000137998 0.000080187 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430150 RMS 0.000459173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001680718 RMS 0.000302484 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05166 0.00830 0.01471 0.02002 0.02393 Eigenvalues --- 0.02479 0.03545 0.04523 0.06016 0.06164 Eigenvalues --- 0.06221 0.06405 0.07043 0.07102 0.07298 Eigenvalues --- 0.07747 0.08004 0.08012 0.08463 0.08611 Eigenvalues --- 0.09243 0.09715 0.11506 0.14539 0.14759 Eigenvalues --- 0.15120 0.16981 0.22075 0.36485 0.36486 Eigenvalues --- 0.36671 0.36672 0.36696 0.36698 0.36823 Eigenvalues --- 0.36826 0.36886 0.36890 0.44147 0.47415 Eigenvalues --- 0.48915 0.49409 Eigenvectors required to have negative eigenvalues: R6 R9 A25 A6 A12 1 0.63702 -0.58638 -0.11666 -0.11662 0.10163 A19 D39 D1 R12 R2 1 0.10159 0.09680 0.09673 -0.09558 -0.09557 RFO step: Lambda0=7.162806983D-06 Lambda=-6.68985227D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00430027 RMS(Int)= 0.00000539 Iteration 2 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03295 0.00010 0.00000 0.00028 0.00028 2.03322 R2 2.62483 0.00065 0.00000 -0.00011 -0.00011 2.62472 R3 2.62424 0.00004 0.00000 0.00065 0.00065 2.62488 R4 2.03312 0.00004 0.00000 0.00000 0.00000 2.03313 R5 2.02953 0.00027 0.00000 0.00062 0.00062 2.03015 R6 3.80416 0.00086 0.00000 0.02022 0.02022 3.82438 R7 2.02937 0.00024 0.00000 0.00061 0.00061 2.02998 R8 2.03293 0.00007 0.00000 0.00010 0.00010 2.03303 R9 3.80824 0.00168 0.00000 0.00834 0.00834 3.81658 R10 2.03295 0.00010 0.00000 0.00028 0.00028 2.03323 R11 2.62423 0.00004 0.00000 0.00065 0.00065 2.62488 R12 2.62482 0.00066 0.00000 -0.00010 -0.00010 2.62472 R13 2.03293 0.00007 0.00000 0.00010 0.00010 2.03303 R14 2.02937 0.00024 0.00000 0.00061 0.00061 2.02998 R15 2.02953 0.00028 0.00000 0.00062 0.00062 2.03015 R16 2.03312 0.00004 0.00000 0.00001 0.00001 2.03313 A1 2.06224 0.00015 0.00000 0.00073 0.00073 2.06298 A2 2.06218 0.00019 0.00000 0.00069 0.00069 2.06287 A3 2.10471 -0.00039 0.00000 -0.00188 -0.00188 2.10284 A4 2.07982 -0.00035 0.00000 -0.00276 -0.00275 2.07707 A5 2.07325 0.00010 0.00000 0.00195 0.00195 2.07520 A6 1.77809 0.00016 0.00000 -0.00081 -0.00081 1.77728 A7 1.98608 0.00001 0.00000 0.00052 0.00052 1.98659 A8 1.75311 0.00018 0.00000 0.00194 0.00194 1.75505 A9 1.68323 0.00010 0.00000 -0.00043 -0.00043 1.68280 A10 2.07513 0.00008 0.00000 -0.00022 -0.00023 2.07490 A11 2.08024 -0.00038 0.00000 -0.00321 -0.00322 2.07701 A12 1.77739 0.00008 0.00000 0.00150 0.00150 1.77889 A13 1.98798 -0.00005 0.00000 -0.00124 -0.00125 1.98672 A14 1.67821 0.00024 0.00000 0.00449 0.00449 1.68270 A15 1.75118 0.00033 0.00000 0.00268 0.00268 1.75386 A16 2.06217 0.00019 0.00000 0.00069 0.00069 2.06286 A17 2.06223 0.00015 0.00000 0.00074 0.00074 2.06297 A18 2.10470 -0.00039 0.00000 -0.00187 -0.00187 2.10283 A19 1.77738 0.00008 0.00000 0.00150 0.00150 1.77888 A20 1.75114 0.00033 0.00000 0.00270 0.00271 1.75384 A21 1.67825 0.00024 0.00000 0.00448 0.00447 1.68272 A22 2.08025 -0.00038 0.00000 -0.00322 -0.00323 2.07702 A23 2.07512 0.00008 0.00000 -0.00021 -0.00023 2.07489 A24 1.98799 -0.00005 0.00000 -0.00125 -0.00126 1.98673 A25 1.77808 0.00016 0.00000 -0.00081 -0.00081 1.77727 A26 1.68327 0.00009 0.00000 -0.00044 -0.00044 1.68283 A27 1.75306 0.00018 0.00000 0.00196 0.00196 1.75502 A28 2.07324 0.00010 0.00000 0.00195 0.00195 2.07520 A29 2.07983 -0.00035 0.00000 -0.00276 -0.00276 2.07707 A30 1.98609 0.00001 0.00000 0.00050 0.00050 1.98660 D1 -0.31274 -0.00029 0.00000 -0.00159 -0.00159 -0.31434 D2 -2.86957 0.00013 0.00000 -0.00123 -0.00123 -2.87081 D3 1.59387 -0.00012 0.00000 -0.00091 -0.00091 1.59296 D4 -3.10077 -0.00019 0.00000 -0.00033 -0.00033 -3.10110 D5 0.62559 0.00024 0.00000 0.00003 0.00003 0.62562 D6 -1.19416 -0.00001 0.00000 0.00035 0.00035 -1.19381 D7 2.87483 -0.00037 0.00000 -0.00423 -0.00422 2.87061 D8 0.30960 0.00029 0.00000 0.00491 0.00491 0.31451 D9 -1.59437 -0.00001 0.00000 0.00199 0.00199 -1.59238 D10 -0.62031 -0.00048 0.00000 -0.00548 -0.00548 -0.62579 D11 3.09764 0.00018 0.00000 0.00366 0.00365 3.10130 D12 1.19367 -0.00012 0.00000 0.00073 0.00074 1.19441 D13 0.95776 0.00030 0.00000 0.00181 0.00181 0.95957 D14 -1.15870 0.00012 0.00000 0.00010 0.00010 -1.15861 D15 3.10511 0.00005 0.00000 -0.00074 -0.00074 3.10438 D16 3.10513 0.00005 0.00000 -0.00074 -0.00074 3.10438 D17 0.98867 -0.00013 0.00000 -0.00246 -0.00246 0.98621 D18 -1.03070 -0.00021 0.00000 -0.00329 -0.00329 -1.03399 D19 -1.15870 0.00012 0.00000 0.00010 0.00010 -1.15861 D20 3.00802 -0.00006 0.00000 -0.00162 -0.00162 3.00641 D21 0.98865 -0.00013 0.00000 -0.00245 -0.00245 0.98620 D22 -0.95762 -0.00036 0.00000 -0.00175 -0.00175 -0.95937 D23 -3.10447 -0.00011 0.00000 0.00020 0.00020 -3.10426 D24 1.15907 -0.00019 0.00000 -0.00020 -0.00021 1.15886 D25 1.15907 -0.00019 0.00000 -0.00021 -0.00021 1.15887 D26 -0.98777 0.00007 0.00000 0.00175 0.00175 -0.98603 D27 -3.00742 -0.00001 0.00000 0.00134 0.00134 -3.00608 D28 -3.10447 -0.00011 0.00000 0.00021 0.00021 -3.10427 D29 1.03186 0.00015 0.00000 0.00216 0.00217 1.03403 D30 -0.98779 0.00007 0.00000 0.00176 0.00176 -0.98603 D31 -1.59425 -0.00001 0.00000 0.00193 0.00193 -1.59232 D32 0.30967 0.00029 0.00000 0.00488 0.00487 0.31454 D33 2.87493 -0.00037 0.00000 -0.00428 -0.00428 2.87065 D34 1.19371 -0.00012 0.00000 0.00072 0.00072 1.19443 D35 3.09763 0.00018 0.00000 0.00367 0.00367 3.10130 D36 -0.62030 -0.00048 0.00000 -0.00549 -0.00549 -0.62578 D37 1.59374 -0.00011 0.00000 -0.00085 -0.00085 1.59289 D38 -2.86966 0.00013 0.00000 -0.00118 -0.00118 -2.87084 D39 -0.31280 -0.00029 0.00000 -0.00156 -0.00156 -0.31436 D40 -1.19420 -0.00001 0.00000 0.00037 0.00037 -1.19384 D41 0.62558 0.00024 0.00000 0.00004 0.00004 0.62561 D42 -3.10075 -0.00019 0.00000 -0.00034 -0.00034 -3.10109 Item Value Threshold Converged? Maximum Force 0.001681 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.014339 0.001800 NO RMS Displacement 0.004301 0.001200 NO Predicted change in Energy=-2.987052D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.672321 0.730092 -0.002697 2 1 0 -2.044426 0.730138 -1.012240 3 6 0 -1.248250 -0.475856 0.540447 4 1 0 -1.562535 -1.395302 0.078524 5 1 0 -1.115013 -0.547967 1.604020 6 6 0 -1.246312 1.935776 0.539745 7 1 0 -1.113222 2.008054 1.603232 8 1 0 -1.559304 2.855368 0.077352 9 6 0 1.143053 0.730109 0.608683 10 1 0 1.515100 0.730159 1.618248 11 6 0 0.717042 1.935786 0.066228 12 1 0 1.030002 2.855387 0.528625 13 1 0 0.583975 2.008053 -0.997263 14 6 0 0.719010 -0.475842 0.065523 15 1 0 0.585801 -0.547944 -0.998054 16 1 0 1.033282 -1.395289 0.527451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075936 0.000000 3 C 1.388940 2.121121 0.000000 4 H 2.129777 2.437104 1.075885 0.000000 5 H 2.127338 3.056497 1.074308 1.801497 0.000000 6 C 1.389029 2.121133 2.411633 3.377692 2.705346 7 H 2.127155 3.056289 2.705098 3.756255 2.556022 8 H 2.129783 2.437038 3.377612 4.250671 3.756434 9 C 2.880992 3.575949 2.679056 3.481184 2.779035 10 H 3.575908 4.426024 3.201911 4.044771 2.924261 11 C 2.677220 3.200373 3.146948 4.036431 3.448226 12 H 3.478754 4.042654 4.035809 4.999219 4.164178 13 H 2.777268 2.922634 3.448393 4.165051 4.023241 14 C 2.679066 3.201959 2.023775 2.459883 2.394956 15 H 2.779069 2.924345 2.394979 2.548015 3.108626 16 H 3.481176 4.044796 2.459860 2.634350 2.547965 6 7 8 9 10 6 C 0.000000 7 H 1.074217 0.000000 8 H 1.075835 1.801455 0.000000 9 C 2.677209 2.777237 3.478759 0.000000 10 H 3.200324 2.922553 4.042626 1.075937 0.000000 11 C 2.019648 2.391123 2.455097 1.389028 2.121131 12 H 2.455078 2.542864 2.628336 2.129787 2.437045 13 H 2.391143 3.105326 2.542908 2.127151 3.056289 14 C 3.146947 3.448386 4.035816 1.388940 2.121120 15 H 3.448235 4.023244 4.164193 2.127335 3.056498 16 H 4.036420 4.165036 4.999217 2.129781 2.437112 11 12 13 14 15 11 C 0.000000 12 H 1.075834 0.000000 13 H 1.074217 1.801457 0.000000 14 C 2.411629 3.377612 2.705085 0.000000 15 H 2.705335 3.756424 2.555998 1.074309 0.000000 16 H 3.377691 4.250677 3.756244 1.075884 1.801498 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 -1.413524 0.000082 -0.277463 2 1 0 -1.805751 0.000131 -1.279360 3 6 0 -0.978683 -1.205870 0.257090 4 1 0 -1.302154 -2.125313 -0.198454 5 1 0 -0.824196 -1.277982 1.317784 6 6 0 -0.976737 1.205762 0.256347 7 1 0 -0.822398 1.278040 1.316959 8 1 0 -1.298908 2.125357 -0.199693 9 6 0 1.413517 0.000074 0.277472 10 1 0 1.805686 0.000121 1.279392 11 6 0 0.976751 1.205755 -0.256352 12 1 0 1.298906 2.125352 0.199690 13 1 0 0.822436 1.278022 -1.316968 14 6 0 0.978682 -1.205874 -0.257095 15 1 0 0.824222 -1.277975 -1.317794 16 1 0 1.302124 -2.125323 0.198454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5929438 4.0292666 2.4705161 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 231.7396835296 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000505 0.000007 Ang= 0.06 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) = -231.619321211 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 0.000179320 -0.000512234 -0.000203845 2 1 0.000042220 -0.000012206 0.000050188 3 6 -0.000263150 0.000000253 0.000030832 4 1 0.000025735 -0.000084587 -0.000028042 5 1 0.000127959 0.000034454 -0.000086447 6 6 0.000499721 0.000462533 0.000177104 7 1 -0.000084055 0.000002329 0.000036564 8 1 -0.000145499 0.000109580 0.000030979 9 6 -0.000179710 -0.000512350 0.000204860 10 1 -0.000040726 -0.000012290 -0.000051064 11 6 -0.000500677 0.000462248 -0.000177443 12 1 0.000146465 0.000109549 -0.000030958 13 1 0.000083418 0.000002849 -0.000036459 14 6 0.000262329 0.000000375 -0.000030810 15 1 -0.000128791 0.000034034 0.000086595 16 1 -0.000024558 -0.000084537 0.000027947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512350 RMS 0.000202341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568422 RMS 0.000110638 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06013 0.00828 0.01480 0.02020 0.02394 Eigenvalues --- 0.02437 0.03550 0.04524 0.06029 0.06050 Eigenvalues --- 0.06225 0.06304 0.07042 0.07077 0.07262 Eigenvalues --- 0.07709 0.07996 0.08004 0.08231 0.08527 Eigenvalues --- 0.09249 0.10469 0.11517 0.14747 0.15107 Eigenvalues --- 0.15527 0.16972 0.22075 0.36485 0.36496 Eigenvalues --- 0.36671 0.36673 0.36696 0.36698 0.36820 Eigenvalues --- 0.36823 0.36886 0.36925 0.44175 0.47727 Eigenvalues --- 0.48915 0.49344 Eigenvectors required to have negative eigenvalues: R6 R9 A6 A25 D35 1 0.63573 -0.56150 -0.11751 -0.11748 0.11039 D11 R3 R11 D5 D41 1 0.11029 0.10394 0.10394 -0.10282 -0.10273 RFO step: Lambda0=1.427812507D-06 Lambda=-4.11750502D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117051 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00006 0.00000 -0.00015 -0.00015 2.03307 R2 2.62472 -0.00003 0.00000 0.00062 0.00062 2.62534 R3 2.62488 0.00057 0.00000 0.00050 0.00050 2.62538 R4 2.03313 0.00008 0.00000 0.00021 0.00021 2.03334 R5 2.03015 -0.00007 0.00000 -0.00014 -0.00014 2.03001 R6 3.82438 -0.00015 0.00000 -0.00570 -0.00570 3.81868 R7 2.02998 0.00003 0.00000 0.00005 0.00005 2.03003 R8 2.03303 0.00012 0.00000 0.00031 0.00031 2.03334 R9 3.81658 -0.00022 0.00000 0.00201 0.00201 3.81859 R10 2.03323 -0.00006 0.00000 -0.00015 -0.00015 2.03307 R11 2.62488 0.00057 0.00000 0.00050 0.00050 2.62538 R12 2.62472 -0.00003 0.00000 0.00062 0.00062 2.62534 R13 2.03303 0.00012 0.00000 0.00031 0.00031 2.03334 R14 2.02998 0.00003 0.00000 0.00005 0.00005 2.03003 R15 2.03015 -0.00007 0.00000 -0.00014 -0.00014 2.03001 R16 2.03313 0.00008 0.00000 0.00021 0.00021 2.03334 A1 2.06298 -0.00005 0.00000 -0.00031 -0.00031 2.06267 A2 2.06287 -0.00004 0.00000 -0.00022 -0.00022 2.06265 A3 2.10284 0.00012 0.00000 0.00067 0.00067 2.10351 A4 2.07707 0.00006 0.00000 0.00009 0.00009 2.07716 A5 2.07520 -0.00001 0.00000 -0.00015 -0.00015 2.07505 A6 1.77728 -0.00002 0.00000 0.00029 0.00029 1.77757 A7 1.98659 0.00001 0.00000 -0.00009 -0.00009 1.98650 A8 1.75505 -0.00002 0.00000 -0.00014 -0.00014 1.75491 A9 1.68280 -0.00007 0.00000 0.00011 0.00011 1.68291 A10 2.07490 -0.00007 0.00000 -0.00007 -0.00007 2.07483 A11 2.07701 0.00005 0.00000 0.00006 0.00006 2.07708 A12 1.77889 -0.00011 0.00000 -0.00127 -0.00127 1.77761 A13 1.98672 -0.00004 0.00000 -0.00030 -0.00030 1.98642 A14 1.68270 0.00014 0.00000 0.00064 0.00064 1.68334 A15 1.75386 0.00006 0.00000 0.00125 0.00125 1.75512 A16 2.06286 -0.00004 0.00000 -0.00022 -0.00022 2.06265 A17 2.06297 -0.00005 0.00000 -0.00031 -0.00031 2.06267 A18 2.10283 0.00012 0.00000 0.00067 0.00067 2.10351 A19 1.77888 -0.00011 0.00000 -0.00127 -0.00127 1.77761 A20 1.75384 0.00006 0.00000 0.00126 0.00126 1.75511 A21 1.68272 0.00014 0.00000 0.00063 0.00063 1.68335 A22 2.07702 0.00005 0.00000 0.00006 0.00006 2.07708 A23 2.07489 -0.00006 0.00000 -0.00006 -0.00006 2.07483 A24 1.98673 -0.00004 0.00000 -0.00030 -0.00030 1.98642 A25 1.77727 -0.00002 0.00000 0.00030 0.00030 1.77757 A26 1.68283 -0.00007 0.00000 0.00010 0.00010 1.68292 A27 1.75502 -0.00002 0.00000 -0.00012 -0.00012 1.75490 A28 2.07520 -0.00001 0.00000 -0.00015 -0.00015 2.07504 A29 2.07707 0.00006 0.00000 0.00009 0.00009 2.07716 A30 1.98660 0.00001 0.00000 -0.00010 -0.00010 1.98650 D1 -0.31434 0.00006 0.00000 -0.00064 -0.00064 -0.31497 D2 -2.87081 -0.00006 0.00000 -0.00031 -0.00031 -2.87112 D3 1.59296 0.00004 0.00000 -0.00058 -0.00058 1.59238 D4 -3.10110 -0.00001 0.00000 -0.00104 -0.00104 -3.10214 D5 0.62562 -0.00013 0.00000 -0.00072 -0.00072 0.62490 D6 -1.19381 -0.00003 0.00000 -0.00098 -0.00098 -1.19479 D7 2.87061 -0.00004 0.00000 0.00000 0.00000 2.87061 D8 0.31451 0.00006 0.00000 0.00066 0.00066 0.31517 D9 -1.59238 0.00004 0.00000 -0.00005 -0.00005 -1.59243 D10 -0.62579 0.00003 0.00000 0.00039 0.00039 -0.62541 D11 3.10130 0.00013 0.00000 0.00104 0.00104 3.10234 D12 1.19441 0.00011 0.00000 0.00033 0.00033 1.19474 D13 0.95957 -0.00007 0.00000 -0.00037 -0.00037 0.95920 D14 -1.15861 -0.00003 0.00000 -0.00032 -0.00032 -1.15893 D15 3.10438 -0.00002 0.00000 -0.00022 -0.00022 3.10416 D16 3.10438 -0.00002 0.00000 -0.00022 -0.00022 3.10416 D17 0.98621 0.00001 0.00000 -0.00017 -0.00017 0.98604 D18 -1.03399 0.00003 0.00000 -0.00007 -0.00007 -1.03406 D19 -1.15861 -0.00003 0.00000 -0.00032 -0.00032 -1.15893 D20 3.00641 0.00000 0.00000 -0.00027 -0.00027 3.00614 D21 0.98620 0.00001 0.00000 -0.00017 -0.00017 0.98604 D22 -0.95937 0.00009 0.00000 0.00032 0.00032 -0.95905 D23 -3.10426 0.00005 0.00000 0.00024 0.00024 -3.10402 D24 1.15886 0.00004 0.00000 0.00012 0.00012 1.15898 D25 1.15887 0.00004 0.00000 0.00012 0.00012 1.15898 D26 -0.98603 0.00000 0.00000 0.00004 0.00004 -0.98599 D27 -3.00608 -0.00001 0.00000 -0.00008 -0.00008 -3.00616 D28 -3.10427 0.00005 0.00000 0.00024 0.00024 -3.10403 D29 1.03403 0.00001 0.00000 0.00016 0.00016 1.03419 D30 -0.98603 0.00000 0.00000 0.00004 0.00004 -0.98599 D31 -1.59232 0.00004 0.00000 -0.00009 -0.00009 -1.59241 D32 0.31454 0.00006 0.00000 0.00064 0.00064 0.31518 D33 2.87065 -0.00004 0.00000 -0.00003 -0.00003 2.87062 D34 1.19443 0.00011 0.00000 0.00032 0.00032 1.19475 D35 3.10130 0.00013 0.00000 0.00104 0.00104 3.10234 D36 -0.62578 0.00003 0.00000 0.00038 0.00038 -0.62540 D37 1.59289 0.00004 0.00000 -0.00054 -0.00054 1.59235 D38 -2.87084 -0.00006 0.00000 -0.00029 -0.00029 -2.87114 D39 -0.31436 0.00006 0.00000 -0.00062 -0.00062 -0.31498 D40 -1.19384 -0.00003 0.00000 -0.00097 -0.00097 -1.19480 D41 0.62561 -0.00013 0.00000 -0.00072 -0.00072 0.62489 D42 -3.10109 -0.00001 0.00000 -0.00105 -0.00105 -3.10214 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.003612 0.001800 NO RMS Displacement 0.001170 0.001200 YES Predicted change in Energy=-1.345121D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.671317 0.730031 -0.002674 2 1 0 -2.043085 0.730007 -1.012256 3 6 0 -1.246761 -0.476247 0.540207 4 1 0 -1.560999 -1.395793 0.078194 5 1 0 -1.113536 -0.548492 1.603698 6 6 0 -1.246767 1.936364 0.540140 7 1 0 -1.114063 2.008594 1.603706 8 1 0 -1.561210 2.855839 0.078120 9 6 0 1.142051 0.730048 0.608656 10 1 0 1.513796 0.730028 1.618246 11 6 0 0.717492 1.936375 0.065837 12 1 0 1.031913 2.855856 0.527858 13 1 0 0.584799 2.008599 -0.997732 14 6 0 0.717515 -0.476233 0.065768 15 1 0 0.584302 -0.548474 -0.997725 16 1 0 1.031754 -1.395778 0.527781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389271 2.121160 0.000000 4 H 2.130219 2.437317 1.075995 0.000000 5 H 2.127480 3.056442 1.074235 1.801473 0.000000 6 C 1.389291 2.121167 2.412611 3.378669 2.706181 7 H 2.127373 3.056325 2.706118 3.757232 2.557086 8 H 2.130191 2.437270 3.378638 4.251632 3.757295 9 C 2.879021 3.573856 2.676986 3.479521 2.777128 10 H 3.573839 4.423906 3.199679 4.042925 2.921934 11 C 2.677007 3.199749 3.147072 4.036708 3.448513 12 H 3.479663 4.043117 4.036759 5.000191 4.165329 13 H 2.777577 2.922462 3.448815 4.165567 4.023741 14 C 2.676990 3.199698 2.020761 2.457106 2.392321 15 H 2.777142 2.921967 2.392330 2.545165 3.106454 16 H 3.479517 4.042934 2.457097 2.631444 2.545144 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.075998 1.801438 0.000000 9 C 2.677003 2.777563 3.479666 0.000000 10 H 3.199729 2.922428 4.043108 1.075856 0.000000 11 C 2.020712 2.392666 2.457244 1.389291 2.121167 12 H 2.457235 2.545686 2.631834 2.130192 2.437273 13 H 2.392676 3.107026 2.545707 2.127371 3.056325 14 C 3.147071 3.448812 4.036762 1.389270 2.121160 15 H 3.448516 4.023740 4.165334 2.127478 3.056442 16 H 4.036704 4.165561 5.000191 2.130221 2.437321 11 12 13 14 15 11 C 0.000000 12 H 1.075997 0.000000 13 H 1.074245 1.801438 0.000000 14 C 2.412608 3.378638 2.706111 0.000000 15 H 2.706174 3.757289 2.557073 1.074235 0.000000 16 H 3.378668 4.251634 3.757226 1.075995 1.801474 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 -1.412494 -0.000011 -0.277587 2 1 0 -1.804295 -0.000031 -1.279565 3 6 0 -0.977220 -1.206291 0.256731 4 1 0 -1.300604 -2.125835 -0.198932 5 1 0 -0.822841 -1.278537 1.317358 6 6 0 -0.977208 1.206319 0.256663 7 1 0 -0.823348 1.278549 1.317376 8 1 0 -1.300783 2.125797 -0.199003 9 6 0 1.412491 -0.000016 0.277592 10 1 0 1.804269 -0.000038 1.279578 11 6 0 0.977215 1.206315 -0.256665 12 1 0 1.300783 2.125794 0.199002 13 1 0 0.823367 1.278540 -1.317380 14 6 0 0.977218 -1.206293 -0.256734 15 1 0 0.822851 -1.278533 -1.317363 16 1 0 1.300589 -2.125841 0.198930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899293 4.0332811 2.4711960 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 231.7468455316 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000037 -0.000001 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) = -231.619322360 A.U. after 10 cycles NFock= 10 Conv=0.26D-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 -0.000007489 -0.000033665 -0.000026636 2 1 0.000006059 -0.000003757 -0.000003741 3 6 0.000017984 0.000045598 -0.000006521 4 1 -0.000025142 0.000013959 0.000004141 5 1 -0.000009440 0.000022044 0.000002909 6 6 0.000047950 -0.000020078 0.000002241 7 1 0.000027997 -0.000012562 -0.000002179 8 1 -0.000013846 -0.000011511 -0.000001250 9 6 0.000007484 -0.000033656 0.000027100 10 1 -0.000005546 -0.000003774 0.000003407 11 6 -0.000048300 -0.000020079 -0.000002469 12 1 0.000014341 -0.000011511 0.000001278 13 1 -0.000028417 -0.000012332 0.000002306 14 6 -0.000018326 0.000045498 0.000006333 15 1 0.000009050 0.000021833 -0.000002806 16 1 0.000025641 0.000013991 -0.000004114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048300 RMS 0.000020272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068853 RMS 0.000017393 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05787 0.00829 0.01539 0.01915 0.02394 Eigenvalues --- 0.02464 0.03550 0.04525 0.05478 0.06031 Eigenvalues --- 0.06205 0.06228 0.07045 0.07151 0.07393 Eigenvalues --- 0.07731 0.07988 0.08003 0.08313 0.08817 Eigenvalues --- 0.09247 0.10445 0.11516 0.14751 0.15109 Eigenvalues --- 0.16014 0.16974 0.22075 0.36485 0.36497 Eigenvalues --- 0.36671 0.36679 0.36696 0.36713 0.36820 Eigenvalues --- 0.36823 0.36886 0.36929 0.44168 0.47839 Eigenvalues --- 0.48915 0.49609 Eigenvectors required to have negative eigenvalues: R6 R9 A25 A6 R3 1 0.63220 -0.54849 -0.11655 -0.11650 0.10760 R11 D35 D11 D5 D41 1 0.10758 0.10487 0.10483 -0.10116 -0.10108 RFO step: Lambda0=1.406515275D-08 Lambda=-2.58135046D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028058 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 0.00001 0.00001 2.03308 R2 2.62534 -0.00007 0.00000 -0.00009 -0.00009 2.62525 R3 2.62538 -0.00003 0.00000 -0.00005 -0.00005 2.62533 R4 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R5 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R6 3.81868 0.00001 0.00000 -0.00081 -0.00081 3.81787 R7 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R8 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R9 3.81859 -0.00006 0.00000 -0.00074 -0.00074 3.81785 R10 2.03307 0.00000 0.00000 0.00000 0.00000 2.03308 R11 2.62538 -0.00003 0.00000 -0.00005 -0.00005 2.62533 R12 2.62534 -0.00007 0.00000 -0.00009 -0.00009 2.62525 R13 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R14 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R15 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R16 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 A1 2.06267 0.00001 0.00000 0.00015 0.00015 2.06282 A2 2.06265 0.00001 0.00000 0.00019 0.00019 2.06284 A3 2.10351 -0.00003 0.00000 -0.00039 -0.00039 2.10312 A4 2.07716 -0.00002 0.00000 -0.00016 -0.00016 2.07699 A5 2.07505 0.00000 0.00000 -0.00022 -0.00022 2.07483 A6 1.77757 0.00000 0.00000 0.00010 0.00010 1.77767 A7 1.98650 0.00001 0.00000 0.00002 0.00002 1.98652 A8 1.75491 0.00002 0.00000 0.00033 0.00033 1.75524 A9 1.68291 0.00000 0.00000 0.00024 0.00024 1.68315 A10 2.07483 0.00001 0.00000 -0.00002 -0.00002 2.07481 A11 2.07708 -0.00002 0.00000 -0.00012 -0.00012 2.07696 A12 1.77761 0.00001 0.00000 0.00004 0.00004 1.77766 A13 1.98642 0.00001 0.00000 0.00006 0.00006 1.98648 A14 1.68334 -0.00002 0.00000 -0.00012 -0.00012 1.68322 A15 1.75512 0.00001 0.00000 0.00020 0.00020 1.75532 A16 2.06265 0.00001 0.00000 0.00019 0.00019 2.06284 A17 2.06267 0.00001 0.00000 0.00015 0.00015 2.06282 A18 2.10351 -0.00003 0.00000 -0.00039 -0.00039 2.10312 A19 1.77761 0.00001 0.00000 0.00005 0.00005 1.77766 A20 1.75511 0.00001 0.00000 0.00021 0.00021 1.75531 A21 1.68335 -0.00002 0.00000 -0.00012 -0.00012 1.68323 A22 2.07708 -0.00002 0.00000 -0.00012 -0.00012 2.07696 A23 2.07483 0.00001 0.00000 -0.00001 -0.00001 2.07481 A24 1.98642 0.00001 0.00000 0.00006 0.00006 1.98648 A25 1.77757 0.00000 0.00000 0.00010 0.00010 1.77766 A26 1.68292 0.00000 0.00000 0.00023 0.00023 1.68315 A27 1.75490 0.00002 0.00000 0.00034 0.00034 1.75524 A28 2.07504 0.00000 0.00000 -0.00022 -0.00022 2.07482 A29 2.07716 -0.00002 0.00000 -0.00016 -0.00016 2.07700 A30 1.98650 0.00001 0.00000 0.00002 0.00002 1.98652 D1 -0.31497 -0.00001 0.00000 -0.00053 -0.00053 -0.31551 D2 -2.87112 0.00001 0.00000 0.00013 0.00013 -2.87099 D3 1.59238 0.00001 0.00000 -0.00013 -0.00013 1.59225 D4 -3.10214 -0.00001 0.00000 -0.00042 -0.00042 -3.10256 D5 0.62490 0.00001 0.00000 0.00025 0.00025 0.62514 D6 -1.19479 0.00001 0.00000 -0.00001 -0.00001 -1.19480 D7 2.87061 0.00001 0.00000 0.00032 0.00032 2.87092 D8 0.31517 0.00001 0.00000 0.00042 0.00042 0.31559 D9 -1.59243 0.00000 0.00000 0.00020 0.00020 -1.59223 D10 -0.62541 0.00001 0.00000 0.00019 0.00019 -0.62521 D11 3.10234 0.00001 0.00000 0.00030 0.00030 3.10264 D12 1.19474 0.00000 0.00000 0.00007 0.00007 1.19481 D13 0.95920 0.00002 0.00000 0.00030 0.00030 0.95950 D14 -1.15893 0.00002 0.00000 0.00044 0.00044 -1.15849 D15 3.10416 0.00001 0.00000 0.00029 0.00029 3.10445 D16 3.10416 0.00001 0.00000 0.00029 0.00029 3.10445 D17 0.98604 0.00001 0.00000 0.00042 0.00042 0.98646 D18 -1.03406 -0.00001 0.00000 0.00027 0.00027 -1.03379 D19 -1.15893 0.00002 0.00000 0.00044 0.00044 -1.15849 D20 3.00614 0.00002 0.00000 0.00057 0.00057 3.00671 D21 0.98604 0.00001 0.00000 0.00042 0.00042 0.98646 D22 -0.95905 -0.00002 0.00000 -0.00044 -0.00044 -0.95949 D23 -3.10402 -0.00001 0.00000 -0.00041 -0.00041 -3.10443 D24 1.15898 -0.00001 0.00000 -0.00048 -0.00048 1.15850 D25 1.15898 -0.00001 0.00000 -0.00048 -0.00048 1.15850 D26 -0.98599 0.00000 0.00000 -0.00045 -0.00045 -0.98643 D27 -3.00616 0.00000 0.00000 -0.00052 -0.00052 -3.00669 D28 -3.10403 -0.00001 0.00000 -0.00040 -0.00040 -3.10443 D29 1.03419 0.00001 0.00000 -0.00037 -0.00037 1.03382 D30 -0.98599 0.00000 0.00000 -0.00045 -0.00045 -0.98643 D31 -1.59241 0.00000 0.00000 0.00018 0.00018 -1.59223 D32 0.31518 0.00001 0.00000 0.00041 0.00041 0.31559 D33 2.87062 0.00001 0.00000 0.00030 0.00030 2.87092 D34 1.19475 0.00000 0.00000 0.00006 0.00006 1.19482 D35 3.10234 0.00001 0.00000 0.00030 0.00030 3.10264 D36 -0.62540 0.00002 0.00000 0.00019 0.00019 -0.62521 D37 1.59235 0.00001 0.00000 -0.00011 -0.00011 1.59224 D38 -2.87114 0.00001 0.00000 0.00014 0.00014 -2.87099 D39 -0.31498 -0.00001 0.00000 -0.00052 -0.00052 -0.31551 D40 -1.19480 0.00001 0.00000 -0.00001 -0.00001 -1.19481 D41 0.62489 0.00001 0.00000 0.00025 0.00025 0.62514 D42 -3.10214 -0.00001 0.00000 -0.00042 -0.00042 -3.10256 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000877 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-1.220308D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0208 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0207 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1822 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1811 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5222 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0123 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8915 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8472 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.818 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5489 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4238 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8791 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0078 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8498 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8136 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4483 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5608 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1811 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1822 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.522 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8496 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5602 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4489 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.008 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8789 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8137 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.847 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4244 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5483 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8913 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0125 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8181 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0466 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5031 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2366 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7397 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8039 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4565 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.4736 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0578 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2396 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.8331 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7511 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4536 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.9579 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -66.4015 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.8553 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.8553 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.4959 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -59.2473 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.4016 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 172.239 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.4958 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9497 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.8475 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.4049 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 66.4049 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.4928 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -172.2404 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.8476 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 59.2546 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.493 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2383 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0584 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4745 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4543 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.751 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.833 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2352 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.5039 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0472 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.4572 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.8037 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.7396 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.671317 0.730031 -0.002674 2 1 0 -2.043085 0.730007 -1.012256 3 6 0 -1.246761 -0.476247 0.540207 4 1 0 -1.560999 -1.395793 0.078194 5 1 0 -1.113536 -0.548492 1.603698 6 6 0 -1.246767 1.936364 0.540140 7 1 0 -1.114063 2.008594 1.603706 8 1 0 -1.561210 2.855839 0.078120 9 6 0 1.142051 0.730048 0.608656 10 1 0 1.513796 0.730028 1.618246 11 6 0 0.717492 1.936375 0.065837 12 1 0 1.031913 2.855856 0.527858 13 1 0 0.584799 2.008599 -0.997732 14 6 0 0.717515 -0.476233 0.065768 15 1 0 0.584302 -0.548474 -0.997725 16 1 0 1.031754 -1.395778 0.527781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389271 2.121160 0.000000 4 H 2.130219 2.437317 1.075995 0.000000 5 H 2.127480 3.056442 1.074235 1.801473 0.000000 6 C 1.389291 2.121167 2.412611 3.378669 2.706181 7 H 2.127373 3.056325 2.706118 3.757232 2.557086 8 H 2.130191 2.437270 3.378638 4.251632 3.757295 9 C 2.879021 3.573856 2.676986 3.479521 2.777128 10 H 3.573839 4.423906 3.199679 4.042925 2.921934 11 C 2.677007 3.199749 3.147072 4.036708 3.448513 12 H 3.479663 4.043117 4.036759 5.000191 4.165329 13 H 2.777577 2.922462 3.448815 4.165567 4.023741 14 C 2.676990 3.199698 2.020761 2.457106 2.392321 15 H 2.777142 2.921967 2.392330 2.545165 3.106454 16 H 3.479517 4.042934 2.457097 2.631444 2.545144 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.075998 1.801438 0.000000 9 C 2.677003 2.777563 3.479666 0.000000 10 H 3.199729 2.922428 4.043108 1.075856 0.000000 11 C 2.020712 2.392666 2.457244 1.389291 2.121167 12 H 2.457235 2.545686 2.631834 2.130192 2.437273 13 H 2.392676 3.107026 2.545707 2.127371 3.056325 14 C 3.147071 3.448812 4.036762 1.389270 2.121160 15 H 3.448516 4.023740 4.165334 2.127478 3.056442 16 H 4.036704 4.165561 5.000191 2.130221 2.437321 11 12 13 14 15 11 C 0.000000 12 H 1.075997 0.000000 13 H 1.074245 1.801438 0.000000 14 C 2.412608 3.378638 2.706111 0.000000 15 H 2.706174 3.757289 2.557073 1.074235 0.000000 16 H 3.378668 4.251634 3.757226 1.075995 1.801474 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 -1.412494 -0.000011 -0.277587 2 1 0 -1.804295 -0.000031 -1.279565 3 6 0 -0.977220 -1.206291 0.256731 4 1 0 -1.300604 -2.125835 -0.198932 5 1 0 -0.822841 -1.278537 1.317358 6 6 0 -0.977208 1.206319 0.256663 7 1 0 -0.823348 1.278549 1.317376 8 1 0 -1.300783 2.125797 -0.199003 9 6 0 1.412491 -0.000016 0.277592 10 1 0 1.804269 -0.000038 1.279578 11 6 0 0.977215 1.206315 -0.256665 12 1 0 1.300783 2.125794 0.199002 13 1 0 0.823367 1.278540 -1.317380 14 6 0 0.977218 -1.206293 -0.256734 15 1 0 0.822851 -1.278533 -1.317363 16 1 0 1.300589 -2.125841 0.198930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899293 4.0332811 2.4711960 ********************************************************************** 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 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10049 -1.03223 -0.95521 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74763 -0.65467 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57227 -0.52888 -0.50789 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47895 -0.33705 -0.28108 Alpha virt. eigenvalues -- 0.14419 0.20667 0.28000 0.28795 0.30968 Alpha virt. eigenvalues -- 0.32788 0.33100 0.34107 0.37753 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38818 0.41870 0.53032 0.53981 Alpha virt. eigenvalues -- 0.57310 0.57362 0.87997 0.88833 0.89373 Alpha virt. eigenvalues -- 0.93606 0.97943 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07487 1.09163 1.12136 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26116 1.28952 1.29578 1.31541 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41958 1.43376 Alpha virt. eigenvalues -- 1.45973 1.48833 1.61271 1.62748 1.67667 Alpha virt. eigenvalues -- 1.77719 1.95818 2.00053 2.28254 2.30779 Alpha virt. eigenvalues -- 2.75365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303589 0.407690 0.438535 -0.044481 -0.049700 0.438417 2 H 0.407690 0.468761 -0.042392 -0.002378 0.002274 -0.042391 3 C 0.438535 -0.042392 5.372997 0.387634 0.397070 -0.112756 4 H -0.044481 -0.002378 0.387634 0.471768 -0.024082 0.003382 5 H -0.049700 0.002274 0.397070 -0.024082 0.474358 0.000559 6 C 0.438417 -0.042391 -0.112756 0.003382 0.000559 5.372889 7 H -0.049722 0.002275 0.000556 -0.000042 0.001852 0.397064 8 H -0.044483 -0.002380 0.003383 -0.000062 -0.000042 0.387634 9 C -0.052669 0.000010 -0.055767 0.001084 -0.006381 -0.055766 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000219 11 C -0.055765 0.000219 -0.018451 0.000187 0.000460 0.093434 12 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010551 13 H -0.006373 0.000397 0.000460 -0.000011 -0.000005 -0.020971 14 C -0.055766 0.000217 0.093252 -0.010549 -0.020988 -0.018451 15 H -0.006381 0.000397 -0.020987 -0.000563 0.000958 0.000460 16 H 0.001084 -0.000016 -0.010549 -0.000291 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049722 -0.044483 -0.052669 0.000010 -0.055765 0.001083 2 H 0.002275 -0.002380 0.000010 0.000004 0.000219 -0.000016 3 C 0.000556 0.003383 -0.055767 0.000217 -0.018451 0.000187 4 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 0.000000 5 H 0.001852 -0.000042 -0.006381 0.000398 0.000460 -0.000011 6 C 0.397064 0.387634 -0.055766 0.000219 0.093434 -0.010551 7 H 0.474402 -0.024087 -0.006374 0.000397 -0.020972 -0.000562 8 H -0.024087 0.471789 0.001083 -0.000016 -0.010550 -0.000291 9 C -0.006374 0.001083 5.303591 0.407690 0.438417 -0.044482 10 H 0.000397 -0.000016 0.407690 0.468762 -0.042391 -0.002380 11 C -0.020972 -0.010550 0.438417 -0.042391 5.372889 0.387634 12 H -0.000562 -0.000291 -0.044482 -0.002380 0.387634 0.471788 13 H 0.000957 -0.000562 -0.049722 0.002275 0.397064 -0.024087 14 C 0.000460 0.000187 0.438536 -0.042393 -0.112757 0.003383 15 H -0.000005 -0.000011 -0.049700 0.002274 0.000559 -0.000042 16 H -0.000011 0.000000 -0.044481 -0.002378 0.003382 -0.000062 13 14 15 16 1 C -0.006373 -0.055766 -0.006381 0.001084 2 H 0.000397 0.000217 0.000397 -0.000016 3 C 0.000460 0.093252 -0.020987 -0.010549 4 H -0.000011 -0.010549 -0.000563 -0.000291 5 H -0.000005 -0.020988 0.000958 -0.000563 6 C -0.020971 -0.018451 0.000460 0.000187 7 H 0.000957 0.000460 -0.000005 -0.000011 8 H -0.000562 0.000187 -0.000011 0.000000 9 C -0.049722 0.438536 -0.049700 -0.044481 10 H 0.002275 -0.042393 0.002274 -0.002378 11 C 0.397064 -0.112757 0.000559 0.003382 12 H -0.024087 0.003383 -0.000042 -0.000062 13 H 0.474401 0.000556 0.001852 -0.000042 14 C 0.000556 5.372997 0.397069 0.387634 15 H 0.001852 0.397069 0.474357 -0.024082 16 H -0.000042 0.387634 -0.024082 0.471767 Mulliken charges: 1 1 C -0.225068 2 H 0.207330 3 C -0.433388 4 H 0.218421 5 H 0.223844 6 C -0.433360 7 H 0.223813 8 H 0.218408 9 C -0.225068 10 H 0.207330 11 C -0.433360 12 H 0.218409 13 H 0.223812 14 C -0.433387 15 H 0.223843 16 H 0.218421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017738 3 C 0.008877 6 C 0.008861 9 C -0.017739 11 C 0.008862 14 C 0.008878 Electronic spatial extent (au): = 569.9591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3765 YY= -35.6393 ZZ= -36.8764 XY= 0.0000 XZ= 2.0245 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3248 ZZ= 2.0877 XY= 0.0000 XZ= 2.0245 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0035 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0037 XXZ= -0.0002 XZZ= 0.0001 YZZ= -0.0002 YYZ= 0.0000 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7078 YYYY= -308.2778 ZZZZ= -86.4894 XXXY= 0.0001 XXXZ= 13.2347 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6504 ZZZY= 0.0000 XXYY= -111.5088 XXZZ= -73.4685 YYZZ= -68.8251 XXYZ= 0.0000 YYXZ= 4.0255 ZZXY= 0.0000 N-N= 2.317468455316D+02 E-N=-1.001833895032D+03 KE= 2.312259972322D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RHF|3-21G|C6H10|MM5713|19-Jan-2016| 0||# opt=(ts,modredundant) freq hf/3-21g geom=connectivity integral=gr id=ultrafine||Title Card Required||0,1|C,-1.6713172803,0.7300306472,-0 .0026740513|H,-2.0430854723,0.7300073741,-1.012255619|C,-1.246761482,- 0.4762467619,0.5402069696|H,-1.5609989248,-1.3957926935,0.078193577|H, -1.113535899,-0.5484916743,1.6036979556|C,-1.2467671633,1.9363637504,0 .5401395362|H,-1.1140632123,2.0085939934,1.6037062687|H,-1.561209829,2 .8558389691,0.0781200932|C,1.1420505355,0.7300476416,0.6086560611|H,1. 5137957048,0.730028324,1.6182464105|C,0.7174916511,1.9363747951,0.0658 367431|H,1.0319132923,2.8558560543,0.527857654|H,0.5847987326,2.008598 9637,-0.9977319571|C,0.7175150841,-0.4762333537,0.0657677759|H,0.58430 1866,-0.548474092,-0.9977251928|H,1.0317538563,-1.3957784275,0.5277812 453||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=2.566e-00 9|RMSF=2.027e-005|Dipole=-0.0000028,-0.0001387,-0.000001|Quadrupole=-4 .0817488,2.4718792,1.6098695,-0.0000395,1.3929682,0.000009|PG=C01 [X(C 6H10)]||@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 12:55:29 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_d.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6713172803,0.7300306472,-0.0026740513 H,0,-2.0430854723,0.7300073741,-1.012255619 C,0,-1.246761482,-0.4762467619,0.5402069696 H,0,-1.5609989248,-1.3957926935,0.078193577 H,0,-1.113535899,-0.5484916743,1.6036979556 C,0,-1.2467671633,1.9363637504,0.5401395362 H,0,-1.1140632123,2.0085939934,1.6037062687 H,0,-1.561209829,2.8558389691,0.0781200932 C,0,1.1420505355,0.7300476416,0.6086560611 H,0,1.5137957048,0.730028324,1.6182464105 C,0,0.7174916511,1.9363747951,0.0658367431 H,0,1.0319132923,2.8558560543,0.527857654 H,0,0.5847987326,2.0085989637,-0.9977319571 C,0,0.7175150841,-0.4762333537,0.0657677759 H,0,0.584301866,-0.548474092,-0.9977251928 H,0,1.0317538563,-1.3957784275,0.5277812453 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0208 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1822 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1811 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5222 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0123 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8915 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8472 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.818 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5489 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4238 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8791 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0078 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8498 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8136 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 96.4483 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 100.5608 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1811 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1822 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.522 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8496 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5602 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4489 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.008 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8789 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8137 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.847 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 96.4244 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 100.5483 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8913 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0125 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8181 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0466 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.5031 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.2366 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7397 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.8039 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -68.4565 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 164.4736 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 18.0578 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.2396 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -35.8331 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.7511 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 68.4536 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.9579 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -66.4015 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 177.8553 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.8553 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 56.4959 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -59.2473 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -66.4016 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 172.239 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 56.4958 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.9497 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.8475 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 66.4049 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 66.4049 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -56.4928 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -172.2404 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -177.8476 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 59.2546 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -56.493 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -91.2383 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0584 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.4745 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 68.4543 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.751 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.833 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 91.2352 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -164.5039 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -18.0472 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -68.4572 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 35.8037 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.7396 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.671317 0.730031 -0.002674 2 1 0 -2.043085 0.730007 -1.012256 3 6 0 -1.246761 -0.476247 0.540207 4 1 0 -1.560999 -1.395793 0.078194 5 1 0 -1.113536 -0.548492 1.603698 6 6 0 -1.246767 1.936364 0.540140 7 1 0 -1.114063 2.008594 1.603706 8 1 0 -1.561210 2.855839 0.078120 9 6 0 1.142051 0.730048 0.608656 10 1 0 1.513796 0.730028 1.618246 11 6 0 0.717492 1.936375 0.065837 12 1 0 1.031913 2.855856 0.527858 13 1 0 0.584799 2.008599 -0.997732 14 6 0 0.717515 -0.476233 0.065768 15 1 0 0.584302 -0.548474 -0.997725 16 1 0 1.031754 -1.395778 0.527781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.389271 2.121160 0.000000 4 H 2.130219 2.437317 1.075995 0.000000 5 H 2.127480 3.056442 1.074235 1.801473 0.000000 6 C 1.389291 2.121167 2.412611 3.378669 2.706181 7 H 2.127373 3.056325 2.706118 3.757232 2.557086 8 H 2.130191 2.437270 3.378638 4.251632 3.757295 9 C 2.879021 3.573856 2.676986 3.479521 2.777128 10 H 3.573839 4.423906 3.199679 4.042925 2.921934 11 C 2.677007 3.199749 3.147072 4.036708 3.448513 12 H 3.479663 4.043117 4.036759 5.000191 4.165329 13 H 2.777577 2.922462 3.448815 4.165567 4.023741 14 C 2.676990 3.199698 2.020761 2.457106 2.392321 15 H 2.777142 2.921967 2.392330 2.545165 3.106454 16 H 3.479517 4.042934 2.457097 2.631444 2.545144 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.075998 1.801438 0.000000 9 C 2.677003 2.777563 3.479666 0.000000 10 H 3.199729 2.922428 4.043108 1.075856 0.000000 11 C 2.020712 2.392666 2.457244 1.389291 2.121167 12 H 2.457235 2.545686 2.631834 2.130192 2.437273 13 H 2.392676 3.107026 2.545707 2.127371 3.056325 14 C 3.147071 3.448812 4.036762 1.389270 2.121160 15 H 3.448516 4.023740 4.165334 2.127478 3.056442 16 H 4.036704 4.165561 5.000191 2.130221 2.437321 11 12 13 14 15 11 C 0.000000 12 H 1.075997 0.000000 13 H 1.074245 1.801438 0.000000 14 C 2.412608 3.378638 2.706111 0.000000 15 H 2.706174 3.757289 2.557073 1.074235 0.000000 16 H 3.378668 4.251634 3.757226 1.075995 1.801474 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 -1.412494 -0.000011 -0.277587 2 1 0 -1.804295 -0.000031 -1.279565 3 6 0 -0.977220 -1.206291 0.256731 4 1 0 -1.300604 -2.125835 -0.198932 5 1 0 -0.822841 -1.278537 1.317358 6 6 0 -0.977208 1.206319 0.256663 7 1 0 -0.823348 1.278549 1.317376 8 1 0 -1.300783 2.125797 -0.199003 9 6 0 1.412491 -0.000016 0.277592 10 1 0 1.804269 -0.000038 1.279578 11 6 0 0.977215 1.206315 -0.256665 12 1 0 1.300783 2.125794 0.199002 13 1 0 0.823367 1.278540 -1.317380 14 6 0 0.977218 -1.206293 -0.256734 15 1 0 0.822851 -1.278533 -1.317363 16 1 0 1.300589 -2.125841 0.198930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5899293 4.0332811 2.4711960 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 231.7468455316 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=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) = -231.619322360 A.U. after 1 cycles NFock= 1 Conv=0.18D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.77D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.68D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.37D-10 5.65D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.34D-11 2.65D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.48D-12 5.22D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.11D-14 8.18D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10049 -1.03223 -0.95521 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74763 -0.65467 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57227 -0.52888 -0.50789 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47895 -0.33705 -0.28108 Alpha virt. eigenvalues -- 0.14419 0.20667 0.28000 0.28795 0.30968 Alpha virt. eigenvalues -- 0.32788 0.33100 0.34107 0.37753 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38818 0.41870 0.53032 0.53981 Alpha virt. eigenvalues -- 0.57310 0.57362 0.87997 0.88833 0.89373 Alpha virt. eigenvalues -- 0.93606 0.97943 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07487 1.09163 1.12136 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26116 1.28952 1.29578 1.31541 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41958 1.43376 Alpha virt. eigenvalues -- 1.45973 1.48833 1.61271 1.62748 1.67667 Alpha virt. eigenvalues -- 1.77719 1.95818 2.00053 2.28254 2.30779 Alpha virt. eigenvalues -- 2.75365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303589 0.407690 0.438535 -0.044481 -0.049700 0.438417 2 H 0.407690 0.468761 -0.042392 -0.002378 0.002274 -0.042391 3 C 0.438535 -0.042392 5.372997 0.387634 0.397070 -0.112756 4 H -0.044481 -0.002378 0.387634 0.471768 -0.024082 0.003382 5 H -0.049700 0.002274 0.397070 -0.024082 0.474358 0.000559 6 C 0.438417 -0.042391 -0.112756 0.003382 0.000559 5.372889 7 H -0.049722 0.002275 0.000556 -0.000042 0.001852 0.397064 8 H -0.044483 -0.002380 0.003383 -0.000062 -0.000042 0.387634 9 C -0.052669 0.000010 -0.055767 0.001084 -0.006381 -0.055766 10 H 0.000010 0.000004 0.000217 -0.000016 0.000398 0.000219 11 C -0.055765 0.000219 -0.018451 0.000187 0.000460 0.093434 12 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010551 13 H -0.006373 0.000397 0.000460 -0.000011 -0.000005 -0.020971 14 C -0.055766 0.000217 0.093252 -0.010549 -0.020988 -0.018451 15 H -0.006381 0.000397 -0.020987 -0.000563 0.000958 0.000460 16 H 0.001084 -0.000016 -0.010549 -0.000291 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049722 -0.044483 -0.052669 0.000010 -0.055765 0.001083 2 H 0.002275 -0.002380 0.000010 0.000004 0.000219 -0.000016 3 C 0.000556 0.003383 -0.055767 0.000217 -0.018451 0.000187 4 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 0.000000 5 H 0.001852 -0.000042 -0.006381 0.000398 0.000460 -0.000011 6 C 0.397064 0.387634 -0.055766 0.000219 0.093434 -0.010551 7 H 0.474402 -0.024087 -0.006374 0.000397 -0.020972 -0.000562 8 H -0.024087 0.471789 0.001083 -0.000016 -0.010550 -0.000291 9 C -0.006374 0.001083 5.303591 0.407690 0.438417 -0.044482 10 H 0.000397 -0.000016 0.407690 0.468762 -0.042391 -0.002380 11 C -0.020972 -0.010550 0.438417 -0.042391 5.372889 0.387634 12 H -0.000562 -0.000291 -0.044482 -0.002380 0.387634 0.471788 13 H 0.000957 -0.000562 -0.049722 0.002275 0.397064 -0.024087 14 C 0.000460 0.000187 0.438536 -0.042393 -0.112757 0.003383 15 H -0.000005 -0.000011 -0.049700 0.002274 0.000559 -0.000042 16 H -0.000011 0.000000 -0.044481 -0.002378 0.003382 -0.000062 13 14 15 16 1 C -0.006373 -0.055766 -0.006381 0.001084 2 H 0.000397 0.000217 0.000397 -0.000016 3 C 0.000460 0.093252 -0.020987 -0.010549 4 H -0.000011 -0.010549 -0.000563 -0.000291 5 H -0.000005 -0.020988 0.000958 -0.000563 6 C -0.020971 -0.018451 0.000460 0.000187 7 H 0.000957 0.000460 -0.000005 -0.000011 8 H -0.000562 0.000187 -0.000011 0.000000 9 C -0.049722 0.438536 -0.049700 -0.044481 10 H 0.002275 -0.042393 0.002274 -0.002378 11 C 0.397064 -0.112757 0.000559 0.003382 12 H -0.024087 0.003383 -0.000042 -0.000062 13 H 0.474401 0.000556 0.001852 -0.000042 14 C 0.000556 5.372997 0.397069 0.387634 15 H 0.001852 0.397069 0.474357 -0.024082 16 H -0.000042 0.387634 -0.024082 0.471767 Mulliken charges: 1 1 C -0.225068 2 H 0.207330 3 C -0.433388 4 H 0.218421 5 H 0.223844 6 C -0.433360 7 H 0.223813 8 H 0.218408 9 C -0.225068 10 H 0.207330 11 C -0.433360 12 H 0.218409 13 H 0.223812 14 C -0.433387 15 H 0.223843 16 H 0.218421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017738 3 C 0.008877 6 C 0.008861 9 C -0.017739 11 C 0.008862 14 C 0.008878 APT charges: 1 1 C -0.212386 2 H 0.027405 3 C 0.084174 4 H 0.018013 5 H -0.009691 6 C 0.084249 7 H -0.009735 8 H 0.017970 9 C -0.212389 10 H 0.027405 11 C 0.084251 12 H 0.017971 13 H -0.009735 14 C 0.084176 15 H -0.009691 16 H 0.018013 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184981 3 C 0.092496 6 C 0.092485 9 C -0.184984 11 C 0.092487 14 C 0.092498 Electronic spatial extent (au): = 569.9591 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3765 YY= -35.6393 ZZ= -36.8764 XY= 0.0000 XZ= 2.0245 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3248 ZZ= 2.0877 XY= 0.0000 XZ= 2.0245 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0035 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0037 XXZ= -0.0002 XZZ= 0.0001 YZZ= -0.0002 YYZ= 0.0000 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7078 YYYY= -308.2778 ZZZZ= -86.4894 XXXY= 0.0001 XXXZ= 13.2347 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6504 ZZZY= 0.0000 XXYY= -111.5088 XXZZ= -73.4685 YYZZ= -68.8251 XXYZ= 0.0000 YYXZ= 4.0255 ZZXY= 0.0000 N-N= 2.317468455316D+02 E-N=-1.001833895023D+03 KE= 2.312259972297D+02 Exact polarizability: 64.158 0.000 70.955 5.795 0.000 49.767 Approx polarizability: 63.859 0.000 69.207 7.391 0.000 45.877 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8799 0.0003 0.0005 0.0007 1.9834 4.9409 Low frequencies --- 6.7769 209.5692 395.8626 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0390120 2.5537436 0.4529024 Diagonal vibrational hyperpolarizability: -0.0007407 0.0217386 -0.0002556 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8799 209.5692 395.8626 Red. masses -- 9.8841 2.2191 6.7683 Frc consts -- 3.8955 0.0574 0.6249 IR Inten -- 5.8338 1.5749 0.0000 Raman Activ -- 0.0001 0.0000 16.9572 Depolar (P) -- 0.2345 0.7405 0.3828 Depolar (U) -- 0.3799 0.8509 0.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 5 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 8 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 11 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 12 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 13 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 14 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 15 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 16 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.1581 421.9420 496.9572 Red. masses -- 4.3760 1.9981 1.8039 Frc consts -- 0.4530 0.2096 0.2625 IR Inten -- 0.0008 6.3610 0.0000 Raman Activ -- 17.2315 0.0023 3.8859 Depolar (P) -- 0.7500 0.7500 0.5426 Depolar (U) -- 0.8571 0.8571 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.01 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 5 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 6 6 -0.20 0.17 0.04 0.04 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.26 0.22 0.05 0.18 0.24 -0.09 -0.02 0.36 -0.08 8 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.01 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 -0.20 -0.17 0.04 0.04 -0.05 -0.06 0.00 0.09 0.06 12 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 13 1 -0.26 -0.22 0.05 0.18 -0.24 -0.09 0.02 0.36 0.08 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 16 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 7 8 9 A A A Frequencies -- 527.9339 574.6788 876.1758 Red. masses -- 1.5775 2.6361 1.6030 Frc consts -- 0.2591 0.5129 0.7251 IR Inten -- 1.2920 0.0000 171.5118 Raman Activ -- 0.0000 36.1861 0.0002 Depolar (P) -- 0.7398 0.7495 0.7232 Depolar (U) -- 0.8504 0.8568 0.8394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 5 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 7 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 8 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 11 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 12 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 13 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 14 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 15 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 16 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 10 11 12 A A A Frequencies -- 876.6105 905.2505 909.5855 Red. masses -- 1.3915 1.1816 1.1446 Frc consts -- 0.6300 0.5705 0.5580 IR Inten -- 0.0034 30.1304 0.0000 Raman Activ -- 9.7572 0.0000 0.7369 Depolar (P) -- 0.7226 0.2845 0.7500 Depolar (U) -- 0.8389 0.4430 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 1 0.41 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 3 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 4 1 0.31 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.25 5 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 6 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 7 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 8 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.25 9 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 10 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 12 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 0.21 0.11 -0.25 13 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 14 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 15 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 16 1 -0.31 0.02 0.16 0.42 0.02 -0.17 -0.21 0.11 0.25 13 14 15 A A A Frequencies -- 1019.0584 1087.1540 1097.1485 Red. masses -- 1.2972 1.9476 1.2740 Frc consts -- 0.7937 1.3563 0.9035 IR Inten -- 3.5079 0.0000 38.4301 Raman Activ -- 0.0000 36.3214 0.0000 Depolar (P) -- 0.0661 0.1278 0.7491 Depolar (U) -- 0.1240 0.2267 0.8565 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 3 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 4 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 -0.11 -0.14 0.20 5 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.24 0.08 -0.05 6 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 7 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 8 1 -0.02 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 9 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 11 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 12 1 0.02 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 13 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 14 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 15 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.24 -0.08 -0.05 16 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 -0.11 0.14 0.20 16 17 18 A A A Frequencies -- 1107.3604 1135.2696 1137.1392 Red. masses -- 1.0525 1.7016 1.0261 Frc consts -- 0.7604 1.2921 0.7817 IR Inten -- 0.0004 4.3321 2.7736 Raman Activ -- 3.5523 0.0000 0.0000 Depolar (P) -- 0.7500 0.7476 0.0937 Depolar (U) -- 0.8571 0.8556 0.1713 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 3 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 4 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 0.24 -0.12 0.06 5 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 6 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 7 1 0.23 0.25 -0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 8 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 9 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 11 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 12 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 0.24 -0.12 0.06 13 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 14 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 15 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 16 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 19 20 21 A A A Frequencies -- 1164.8714 1221.8248 1247.2665 Red. masses -- 1.2569 1.1709 1.2331 Frc consts -- 1.0049 1.0298 1.1302 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9654 12.5542 7.7196 Depolar (P) -- 0.6643 0.0861 0.7500 Depolar (U) -- 0.7983 0.1586 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 5 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 7 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 8 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 13 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 14 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 15 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 16 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 22 23 24 A A A Frequencies -- 1267.0230 1367.9039 1391.4475 Red. masses -- 1.3422 1.4599 1.8721 Frc consts -- 1.2695 1.6095 2.1355 IR Inten -- 6.2082 2.9421 0.0000 Raman Activ -- 0.0000 0.0000 23.8499 Depolar (P) -- 0.7474 0.1000 0.2107 Depolar (U) -- 0.8555 0.1819 0.3480 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 6 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 12 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 13 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 14 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 16 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9689 1414.3022 1575.2663 Red. masses -- 1.3656 1.9618 1.4005 Frc consts -- 1.6040 2.3120 2.0476 IR Inten -- 0.0001 1.1726 4.9065 Raman Activ -- 26.1187 0.0011 0.0000 Depolar (P) -- 0.7500 0.7500 0.2214 Depolar (U) -- 0.8571 0.8571 0.3625 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 4 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 12 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 13 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9757 1677.7089 1679.4446 Red. masses -- 1.2441 1.4319 1.2231 Frc consts -- 1.8905 2.3747 2.0326 IR Inten -- 0.0000 0.1985 11.4949 Raman Activ -- 18.3098 0.0001 0.0000 Depolar (P) -- 0.7500 0.6543 0.7494 Depolar (U) -- 0.8571 0.7910 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 4 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 5 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.33 0.05 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 7 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 8 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 12 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 13 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.33 0.05 14 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 15 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 16 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.7080 1731.9828 3299.1714 Red. masses -- 1.2185 2.5161 1.0605 Frc consts -- 2.0280 4.4470 6.8008 IR Inten -- 0.0000 0.0000 18.9571 Raman Activ -- 18.7619 3.3484 0.0651 Depolar (P) -- 0.7471 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 2 1 0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 0.26 3 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 4 1 0.06 -0.15 0.33 0.03 -0.02 0.22 -0.10 -0.31 -0.16 5 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.24 6 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 -0.03 -0.01 7 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 0.05 0.01 0.27 8 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 -0.11 0.33 -0.17 9 6 -0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 0.26 11 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.00 0.03 -0.01 12 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 -0.11 -0.33 -0.17 13 1 0.07 0.32 0.05 0.04 0.32 0.06 0.05 -0.01 0.27 14 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 15 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 0.04 0.01 0.24 16 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 -0.10 0.31 -0.16 34 35 36 A A A Frequencies -- 3299.6782 3303.9617 3306.0464 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7926 6.8398 6.8073 IR Inten -- 0.0243 0.0037 42.1629 Raman Activ -- 48.6027 148.5476 0.0106 Depolar (P) -- 0.7500 0.2707 0.4267 Depolar (U) -- 0.8571 0.4260 0.5982 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.01 0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 1 -0.11 -0.33 -0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 5 1 0.05 -0.01 0.33 0.04 -0.01 0.23 -0.06 0.02 -0.34 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 -0.05 -0.01 -0.31 0.04 0.01 0.23 0.05 0.02 0.33 8 1 0.10 -0.31 0.16 -0.10 0.30 -0.15 -0.11 0.31 -0.16 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 12 1 0.10 0.31 0.16 0.10 0.30 0.15 0.11 0.31 0.16 13 1 -0.05 0.01 -0.31 -0.04 0.01 -0.23 -0.05 0.02 -0.33 14 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 15 1 0.05 0.01 0.33 -0.04 -0.01 -0.23 0.06 0.02 0.34 16 1 -0.11 0.33 -0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 37 38 39 A A A Frequencies -- 3316.8241 3319.4193 3372.4712 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0502 7.0343 7.4692 IR Inten -- 26.6235 0.0001 6.2174 Raman Activ -- 0.0001 320.6729 0.0059 Depolar (P) -- 0.3562 0.1408 0.6024 Depolar (U) -- 0.5253 0.2469 0.7519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 4 1 0.02 0.08 0.04 0.04 0.12 0.06 0.10 0.29 0.14 5 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 0.06 -0.03 0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 7 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 8 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 13 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 0.06 -0.03 0.36 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 -0.06 -0.03 -0.36 16 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.0934 3378.4692 3382.9835 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4937 7.4887 7.4994 IR Inten -- 0.0002 0.0033 43.3131 Raman Activ -- 124.7230 93.2872 0.0065 Depolar (P) -- 0.6442 0.7500 0.7499 Depolar (U) -- 0.7836 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 1 0.10 0.29 0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 5 1 0.06 -0.03 0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.37 6 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 0.06 0.03 0.35 0.06 0.03 0.38 -0.06 -0.03 -0.36 8 1 0.09 -0.28 0.14 0.10 -0.28 0.13 -0.09 0.27 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 12 1 -0.09 -0.28 -0.14 0.10 0.28 0.13 -0.09 -0.27 -0.13 13 1 -0.06 0.03 -0.35 0.06 -0.03 0.38 -0.06 0.03 -0.36 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.06 -0.03 -0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.37 16 1 -0.10 0.29 -0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.19586 447.46229 730.31084 X 0.99990 0.00000 0.01383 Y 0.00000 1.00000 0.00000 Z -0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22028 0.19357 0.11860 Rotational constants (GHZ): 4.58993 4.03328 2.47120 1 imaginary frequencies ignored. Zero-point vibrational energy 400699.2 (Joules/Mol) 95.76940 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.52 569.56 603.07 607.08 715.01 (Kelvin) 759.58 826.83 1260.62 1261.25 1302.45 1308.69 1466.20 1564.17 1578.55 1593.24 1633.40 1636.09 1675.99 1757.93 1794.54 1822.96 1968.11 2001.98 2031.51 2034.86 2266.45 2310.64 2413.85 2416.34 2418.16 2491.93 4746.77 4747.50 4753.66 4756.66 4772.16 4775.90 4852.23 4860.32 4860.86 4867.35 Zero-point correction= 0.152618 (Hartree/Particle) Thermal correction to Energy= 0.157978 Thermal correction to Enthalpy= 0.158922 Thermal correction to Gibbs Free Energy= 0.124112 Sum of electronic and zero-point Energies= -231.466704 Sum of electronic and thermal Energies= -231.461344 Sum of electronic and thermal Enthalpies= -231.460400 Sum of electronic and thermal Free Energies= -231.495211 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.133 20.851 73.265 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.889 7.781 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.817790D-57 -57.087358 -131.448500 Total V=0 0.129423D+14 13.112013 30.191525 Vib (Bot) 0.218053D-69 -69.661439 -160.401390 Vib (Bot) 1 0.947899D+00 -0.023238 -0.053507 Vib (Bot) 2 0.451607D+00 -0.345239 -0.794942 Vib (Bot) 3 0.419179D+00 -0.377600 -0.869457 Vib (Bot) 4 0.415527D+00 -0.381400 -0.878207 Vib (Bot) 5 0.331611D+00 -0.479371 -1.103793 Vib (Bot) 6 0.303516D+00 -0.517818 -1.192320 Vib (Bot) 7 0.266572D+00 -0.574185 -1.322110 Vib (V=0) 0.345090D+01 0.537932 1.238635 Vib (V=0) 1 0.157169D+01 0.196366 0.452150 Vib (V=0) 2 0.117376D+01 0.069578 0.160210 Vib (V=0) 3 0.115247D+01 0.061628 0.141903 Vib (V=0) 4 0.115013D+01 0.060745 0.139871 Vib (V=0) 5 0.109997D+01 0.041381 0.095284 Vib (V=0) 6 0.108491D+01 0.035395 0.081499 Vib (V=0) 7 0.106662D+01 0.028011 0.064497 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128317D+06 5.108283 11.762256 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007489 -0.000033665 -0.000026635 2 1 0.000006059 -0.000003757 -0.000003741 3 6 0.000017984 0.000045597 -0.000006521 4 1 -0.000025142 0.000013959 0.000004141 5 1 -0.000009441 0.000022044 0.000002909 6 6 0.000047950 -0.000020078 0.000002241 7 1 0.000027997 -0.000012562 -0.000002179 8 1 -0.000013847 -0.000011510 -0.000001250 9 6 0.000007483 -0.000033655 0.000027100 10 1 -0.000005546 -0.000003774 0.000003406 11 6 -0.000048300 -0.000020079 -0.000002469 12 1 0.000014342 -0.000011510 0.000001278 13 1 -0.000028417 -0.000012332 0.000002307 14 6 -0.000018326 0.000045497 0.000006333 15 1 0.000009051 0.000021834 -0.000002806 16 1 0.000025641 0.000013991 -0.000004114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048300 RMS 0.000020272 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068852 RMS 0.000017393 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07445 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02071 0.02897 0.03080 0.04509 0.04662 Eigenvalues --- 0.04986 0.05228 0.06163 0.06298 0.06410 Eigenvalues --- 0.06665 0.06713 0.06837 0.07152 0.08318 Eigenvalues --- 0.08361 0.08700 0.10403 0.12715 0.13934 Eigenvalues --- 0.16255 0.17250 0.18077 0.36650 0.38832 Eigenvalues --- 0.38927 0.39059 0.39132 0.39255 0.39259 Eigenvalues --- 0.39640 0.39717 0.39822 0.39824 0.47156 Eigenvalues --- 0.51468 0.54393 Eigenvectors required to have negative eigenvalues: R9 R6 R3 R11 R2 1 -0.55175 0.55163 0.14749 0.14749 -0.14746 R12 D42 D4 D35 D11 1 -0.14746 0.11264 0.11264 0.11262 0.11262 Angle between quadratic step and forces= 62.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030868 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62534 -0.00007 0.00000 0.00000 0.00000 2.62534 R3 2.62538 -0.00003 0.00000 -0.00004 -0.00004 2.62534 R4 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R5 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R6 3.81868 0.00001 0.00000 -0.00062 -0.00062 3.81806 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R9 3.81859 -0.00006 0.00000 -0.00053 -0.00053 3.81806 R10 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R11 2.62538 -0.00003 0.00000 -0.00004 -0.00004 2.62534 R12 2.62534 -0.00007 0.00000 0.00000 0.00000 2.62534 R13 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R15 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R16 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 A1 2.06267 0.00001 0.00000 0.00016 0.00016 2.06283 A2 2.06265 0.00001 0.00000 0.00018 0.00018 2.06283 A3 2.10351 -0.00003 0.00000 -0.00037 -0.00037 2.10314 A4 2.07716 -0.00002 0.00000 -0.00008 -0.00008 2.07707 A5 2.07505 0.00000 0.00000 -0.00030 -0.00030 2.07474 A6 1.77757 0.00000 0.00000 0.00005 0.00005 1.77762 A7 1.98650 0.00001 0.00000 0.00001 0.00001 1.98651 A8 1.75491 0.00002 0.00000 0.00038 0.00038 1.75528 A9 1.68291 0.00000 0.00000 0.00025 0.00025 1.68316 A10 2.07483 0.00001 0.00000 -0.00009 -0.00009 2.07474 A11 2.07708 -0.00002 0.00000 0.00000 0.00000 2.07707 A12 1.77761 0.00001 0.00000 0.00001 0.00001 1.77762 A13 1.98642 0.00001 0.00000 0.00009 0.00009 1.98651 A14 1.68334 -0.00002 0.00000 -0.00018 -0.00018 1.68316 A15 1.75512 0.00001 0.00000 0.00017 0.00017 1.75528 A16 2.06265 0.00001 0.00000 0.00018 0.00018 2.06283 A17 2.06267 0.00001 0.00000 0.00016 0.00016 2.06283 A18 2.10351 -0.00003 0.00000 -0.00036 -0.00036 2.10314 A19 1.77761 0.00001 0.00000 0.00001 0.00001 1.77762 A20 1.75511 0.00001 0.00000 0.00018 0.00018 1.75528 A21 1.68335 -0.00002 0.00000 -0.00019 -0.00019 1.68316 A22 2.07708 -0.00002 0.00000 -0.00001 -0.00001 2.07707 A23 2.07483 0.00001 0.00000 -0.00008 -0.00008 2.07474 A24 1.98642 0.00001 0.00000 0.00009 0.00009 1.98651 A25 1.77757 0.00000 0.00000 0.00006 0.00006 1.77762 A26 1.68292 0.00000 0.00000 0.00024 0.00024 1.68316 A27 1.75490 0.00002 0.00000 0.00039 0.00039 1.75528 A28 2.07504 0.00000 0.00000 -0.00030 -0.00030 2.07474 A29 2.07716 -0.00002 0.00000 -0.00009 -0.00009 2.07707 A30 1.98650 0.00001 0.00000 0.00001 0.00001 1.98651 D1 -0.31497 -0.00001 0.00000 -0.00059 -0.00059 -0.31556 D2 -2.87112 0.00001 0.00000 0.00009 0.00009 -2.87103 D3 1.59238 0.00001 0.00000 -0.00013 -0.00013 1.59224 D4 -3.10214 -0.00001 0.00000 -0.00054 -0.00054 -3.10268 D5 0.62490 0.00001 0.00000 0.00014 0.00014 0.62503 D6 -1.19479 0.00001 0.00000 -0.00008 -0.00008 -1.19487 D7 2.87061 0.00001 0.00000 0.00043 0.00043 2.87103 D8 0.31517 0.00001 0.00000 0.00040 0.00040 0.31556 D9 -1.59243 0.00000 0.00000 0.00019 0.00019 -1.59224 D10 -0.62541 0.00001 0.00000 0.00037 0.00037 -0.62503 D11 3.10234 0.00001 0.00000 0.00034 0.00034 3.10268 D12 1.19474 0.00000 0.00000 0.00013 0.00013 1.19487 D13 0.95920 0.00002 0.00000 0.00030 0.00030 0.95950 D14 -1.15893 0.00002 0.00000 0.00053 0.00053 -1.15839 D15 3.10416 0.00001 0.00000 0.00037 0.00037 3.10453 D16 3.10416 0.00001 0.00000 0.00037 0.00037 3.10453 D17 0.98604 0.00001 0.00000 0.00060 0.00060 0.98664 D18 -1.03406 -0.00001 0.00000 0.00044 0.00044 -1.03362 D19 -1.15893 0.00002 0.00000 0.00053 0.00053 -1.15839 D20 3.00614 0.00002 0.00000 0.00076 0.00076 3.00690 D21 0.98604 0.00001 0.00000 0.00060 0.00060 0.98664 D22 -0.95905 -0.00002 0.00000 -0.00045 -0.00045 -0.95950 D23 -3.10402 -0.00001 0.00000 -0.00051 -0.00051 -3.10453 D24 1.15898 -0.00001 0.00000 -0.00059 -0.00059 1.15839 D25 1.15898 -0.00001 0.00000 -0.00059 -0.00059 1.15839 D26 -0.98599 0.00000 0.00000 -0.00066 -0.00066 -0.98664 D27 -3.00616 0.00000 0.00000 -0.00074 -0.00074 -3.00690 D28 -3.10403 -0.00001 0.00000 -0.00051 -0.00051 -3.10453 D29 1.03419 0.00001 0.00000 -0.00057 -0.00057 1.03362 D30 -0.98599 0.00000 0.00000 -0.00065 -0.00065 -0.98664 D31 -1.59241 0.00000 0.00000 0.00016 0.00016 -1.59224 D32 0.31518 0.00001 0.00000 0.00039 0.00039 0.31556 D33 2.87062 0.00001 0.00000 0.00041 0.00041 2.87103 D34 1.19475 0.00000 0.00000 0.00012 0.00012 1.19487 D35 3.10234 0.00001 0.00000 0.00034 0.00034 3.10268 D36 -0.62540 0.00002 0.00000 0.00037 0.00037 -0.62503 D37 1.59235 0.00001 0.00000 -0.00011 -0.00011 1.59224 D38 -2.87114 0.00001 0.00000 0.00010 0.00010 -2.87103 D39 -0.31498 -0.00001 0.00000 -0.00058 -0.00058 -0.31556 D40 -1.19480 0.00001 0.00000 -0.00007 -0.00007 -1.19487 D41 0.62489 0.00001 0.00000 0.00014 0.00014 0.62503 D42 -3.10214 -0.00001 0.00000 -0.00054 -0.00054 -3.10268 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001039 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-1.176257D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0208 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0207 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1822 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1811 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5222 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0123 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8915 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8472 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.818 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5489 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4238 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8791 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0078 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8498 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8136 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4483 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5608 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1811 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1822 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.522 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8496 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5602 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4489 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.008 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8789 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8137 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.847 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4244 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5483 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8913 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0125 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8181 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0466 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5031 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2366 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7397 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8039 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4565 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.4736 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0578 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2396 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.8331 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7511 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4536 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.9579 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -66.4015 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.8553 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.8553 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.4959 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -59.2473 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.4016 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 172.239 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.4958 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9497 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.8475 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.4049 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 66.4049 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.4928 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -172.2404 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.8476 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 59.2546 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.493 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2383 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0584 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4745 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4543 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.751 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.833 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2352 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.5039 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0472 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.4572 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.8037 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 12:55:39 2016.