Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5828. 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 08-Dec-2015 ****************************************** %chk=D:\Transition states\Tut part 2\d.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,11=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=1,11=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=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.44082 0.00118 0.30534 H 1.80314 0.00035 1.3185 C 1.06859 -1.20876 -0.25358 H 1.35899 -2.12928 0.21799 H 0.89937 -1.27553 -1.31107 C 1.07544 1.20726 -0.25371 H 1.35909 2.1291 0.21918 H 0.89442 1.27445 -1.30895 C -1.44101 0.00148 -0.30523 H -1.80424 0.00069 -1.31805 C -1.06874 -1.20856 0.25349 H -1.35975 -2.129 -0.2179 H -0.89907 -1.2754 1.3109 C -1.07503 1.20748 0.25362 H -1.35882 2.1294 -0.21904 H -0.89355 1.27464 1.30879 Add virtual bond connecting atoms C11 and C3 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.18D+00. The following ModRedundant input section has been read: B 3 11 D B 6 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) 1.3838 estimate D2E/DX2 ! ! R3 R(1,6) 1.3786 estimate D2E/DX2 ! ! R4 R(3,4) 1.0743 estimate D2E/DX2 ! ! R5 R(3,5) 1.073 estimate D2E/DX2 ! ! R6 R(3,11) 2.1967 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0742 estimate D2E/DX2 ! ! R8 R(6,8) 1.0728 estimate D2E/DX2 ! ! R9 R(6,14) 2.2095 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3838 estimate D2E/DX2 ! ! R12 R(9,14) 1.3787 estimate D2E/DX2 ! ! R13 R(11,12) 1.0743 estimate D2E/DX2 ! ! R14 R(11,13) 1.073 estimate D2E/DX2 ! ! R15 R(14,15) 1.0742 estimate D2E/DX2 ! ! R16 R(14,16) 1.0728 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0479 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1479 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.9947 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.9477 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.6623 estimate D2E/DX2 ! ! A6 A(1,3,11) 99.6956 estimate D2E/DX2 ! ! A7 A(4,3,5) 114.9557 estimate D2E/DX2 ! ! A8 A(4,3,11) 99.3091 estimate D2E/DX2 ! ! A9 A(5,3,11) 94.2469 estimate D2E/DX2 ! ! A10 A(1,6,7) 120.1494 estimate D2E/DX2 ! ! A11 A(1,6,8) 119.8935 estimate D2E/DX2 ! ! A12 A(1,6,14) 99.4932 estimate D2E/DX2 ! ! A13 A(7,6,8) 115.078 estimate D2E/DX2 ! ! A14 A(7,6,14) 98.966 estimate D2E/DX2 ! ! A15 A(8,6,14) 93.5331 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.0489 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.1525 estimate D2E/DX2 ! ! A18 A(11,9,14) 121.9942 estimate D2E/DX2 ! ! A19 A(3,11,9) 99.7079 estimate D2E/DX2 ! ! A20 A(3,11,12) 99.3346 estimate D2E/DX2 ! ! A21 A(3,11,13) 94.2221 estimate D2E/DX2 ! ! A22 A(9,11,12) 119.9442 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.6622 estimate D2E/DX2 ! ! A24 A(12,11,13) 114.9529 estimate D2E/DX2 ! ! A25 A(6,14,9) 99.5093 estimate D2E/DX2 ! ! A26 A(6,14,15) 98.9856 estimate D2E/DX2 ! ! A27 A(6,14,16) 93.5086 estimate D2E/DX2 ! ! A28 A(9,14,15) 120.1496 estimate D2E/DX2 ! ! A29 A(9,14,16) 119.893 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.073 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -14.6801 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -167.3632 estimate D2E/DX2 ! ! D3 D(2,1,3,11) 92.0478 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -179.0702 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 28.2467 estimate D2E/DX2 ! ! D6 D(6,1,3,11) -72.3423 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 14.0295 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 168.0945 estimate D2E/DX2 ! ! D9 D(2,1,6,14) -92.2223 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 178.4047 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -27.5303 estimate D2E/DX2 ! ! D12 D(3,1,6,14) 72.1529 estimate D2E/DX2 ! ! D13 D(1,3,11,9) 54.9833 estimate D2E/DX2 ! ! D14 D(1,3,11,12) 177.7573 estimate D2E/DX2 ! ! D15 D(1,3,11,13) -66.0857 estimate D2E/DX2 ! ! D16 D(4,3,11,9) 177.7492 estimate D2E/DX2 ! ! D17 D(4,3,11,12) -59.4769 estimate D2E/DX2 ! ! D18 D(4,3,11,13) 56.6802 estimate D2E/DX2 ! ! D19 D(5,3,11,9) -66.0896 estimate D2E/DX2 ! ! D20 D(5,3,11,12) 56.6844 estimate D2E/DX2 ! ! D21 D(5,3,11,13) 172.8414 estimate D2E/DX2 ! ! D22 D(1,6,14,9) -55.0117 estimate D2E/DX2 ! ! D23 D(1,6,14,15) -177.8365 estimate D2E/DX2 ! ! D24 D(1,6,14,16) 66.089 estimate D2E/DX2 ! ! D25 D(7,6,14,9) -177.8257 estimate D2E/DX2 ! ! D26 D(7,6,14,15) 59.3495 estimate D2E/DX2 ! ! D27 D(7,6,14,16) -56.725 estimate D2E/DX2 ! ! D28 D(8,6,14,9) 66.0925 estimate D2E/DX2 ! ! D29 D(8,6,14,15) -56.7323 estimate D2E/DX2 ! ! D30 D(8,6,14,16) -172.8068 estimate D2E/DX2 ! ! D31 D(10,9,11,3) 92.1004 estimate D2E/DX2 ! ! D32 D(10,9,11,12) -14.6651 estimate D2E/DX2 ! ! D33 D(10,9,11,13) -167.3325 estimate D2E/DX2 ! ! D34 D(14,9,11,3) -72.3123 estimate D2E/DX2 ! ! D35 D(14,9,11,12) -179.0779 estimate D2E/DX2 ! ! D36 D(14,9,11,13) 28.2548 estimate D2E/DX2 ! ! D37 D(10,9,14,6) -92.2724 estimate D2E/DX2 ! ! D38 D(10,9,14,15) 14.0136 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 168.0638 estimate D2E/DX2 ! ! D40 D(11,9,14,6) 72.1249 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 178.4109 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -27.5389 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 1.440824 0.001185 0.305341 2 1 0 1.803140 0.000346 1.318498 3 6 0 1.068594 -1.208755 -0.253578 4 1 0 1.358989 -2.129280 0.217993 5 1 0 0.899372 -1.275529 -1.311069 6 6 0 1.075437 1.207264 -0.253706 7 1 0 1.359095 2.129099 0.219176 8 1 0 0.894421 1.274446 -1.308952 9 6 0 -1.441013 0.001484 -0.305230 10 1 0 -1.804244 0.000695 -1.318052 11 6 0 -1.068741 -1.208562 0.253494 12 1 0 -1.359747 -2.129002 -0.217898 13 1 0 -0.899073 -1.275401 1.310903 14 6 0 -1.075031 1.207483 0.253622 15 1 0 -1.358824 2.129396 -0.219045 16 1 0 -0.893548 1.274639 1.308788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 C 1.383799 2.114925 0.000000 4 H 2.133825 2.437969 1.074279 0.000000 5 H 2.129777 3.059294 1.073025 1.810572 0.000000 6 C 1.378647 2.111404 2.416029 3.381631 2.704307 7 H 2.131225 2.436652 3.383660 4.258379 3.760915 8 H 2.127367 3.058201 2.703782 3.759353 2.549981 9 C 2.945807 3.627812 2.786659 3.557236 2.849539 10 H 3.628480 4.468178 3.293792 4.111236 2.989704 11 C 2.786412 3.292931 2.196662 2.596700 2.515117 12 H 3.557340 4.110777 2.597107 2.753456 2.650860 13 H 2.848850 2.988234 2.514708 2.649982 3.179488 14 C 2.790584 3.297728 3.269647 4.130341 3.537213 15 H 3.555600 4.110341 4.127566 5.070880 4.229122 16 H 2.842162 2.982623 3.529623 4.224976 4.072048 6 7 8 9 10 6 C 0.000000 7 H 1.074177 0.000000 8 H 1.072765 1.811498 0.000000 9 C 2.790893 3.555608 2.842910 0.000000 10 H 3.298667 4.110947 2.984177 1.075986 0.000000 11 C 3.269705 4.127414 3.529954 1.383825 2.114953 12 H 4.130626 5.070952 4.225533 2.133823 2.437934 13 H 3.536993 4.228689 4.072098 2.129794 3.059274 14 C 2.209502 2.602985 2.514928 1.378656 2.111457 15 H 2.603297 2.753020 2.644985 2.131242 2.436716 16 H 2.514524 2.644193 3.170078 2.127369 3.058201 11 12 13 14 15 11 C 0.000000 12 H 1.074292 0.000000 13 H 1.073018 1.810548 0.000000 14 C 2.416054 3.381645 2.704352 0.000000 15 H 3.383697 4.258398 3.760951 1.074186 0.000000 16 H 2.703818 3.759373 2.550047 1.072764 1.811454 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 -1.440824 -0.001185 0.305341 2 1 0 -1.803140 -0.000346 1.318498 3 6 0 -1.068594 1.208755 -0.253578 4 1 0 -1.358989 2.129280 0.217993 5 1 0 -0.899372 1.275529 -1.311069 6 6 0 -1.075437 -1.207264 -0.253706 7 1 0 -1.359095 -2.129099 0.219176 8 1 0 -0.894421 -1.274446 -1.308952 9 6 0 1.441013 -0.001484 -0.305230 10 1 0 1.804244 -0.000695 -1.318052 11 6 0 1.068741 1.208562 0.253494 12 1 0 1.359747 2.129002 -0.217898 13 1 0 0.899073 1.275401 1.310903 14 6 0 1.075031 -1.207483 0.253622 15 1 0 1.358824 -2.129396 -0.219045 16 1 0 0.893548 -1.274639 1.308788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612640 3.6577086 2.3276291 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 227.6513298058 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) = -231.615075207 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0022 ********************************************************************** 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 -- -11.17080 -11.17002 -11.16960 -11.16896 -11.15295 Alpha occ. eigenvalues -- -11.15293 -1.08941 -1.03957 -0.93984 -0.87955 Alpha occ. eigenvalues -- -0.75802 -0.74720 -0.65311 -0.63700 -0.60329 Alpha occ. eigenvalues -- -0.57895 -0.52962 -0.51260 -0.50414 -0.49610 Alpha occ. eigenvalues -- -0.47963 -0.30308 -0.30006 Alpha virt. eigenvalues -- 0.15736 0.16932 0.28182 0.28801 0.31322 Alpha virt. eigenvalues -- 0.31939 0.32718 0.32982 0.37696 0.38178 Alpha virt. eigenvalues -- 0.38746 0.38748 0.41745 0.53961 0.53996 Alpha virt. eigenvalues -- 0.58251 0.58649 0.87511 0.88070 0.88583 Alpha virt. eigenvalues -- 0.93205 0.98219 0.99683 1.06187 1.07147 Alpha virt. eigenvalues -- 1.07220 1.08328 1.11609 1.13256 1.18275 Alpha virt. eigenvalues -- 1.24260 1.30022 1.30341 1.31635 1.33892 Alpha virt. eigenvalues -- 1.34746 1.38108 1.40388 1.41073 1.43297 Alpha virt. eigenvalues -- 1.46200 1.51083 1.60769 1.64742 1.65678 Alpha virt. eigenvalues -- 1.75774 1.86233 1.97209 2.23264 2.26157 Alpha virt. eigenvalues -- 2.66039 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272398 0.405860 0.437052 -0.046009 -0.051632 0.445543 2 H 0.405860 0.464155 -0.040767 -0.002135 0.002190 -0.040995 3 C 0.437052 -0.040767 5.303023 0.389529 0.396764 -0.105918 4 H -0.046009 -0.002135 0.389529 0.471327 -0.023645 0.003070 5 H -0.051632 0.002190 0.396764 -0.023645 0.470177 0.000617 6 C 0.445543 -0.040995 -0.105918 0.003070 0.000617 5.303356 7 H -0.046256 -0.002136 0.003050 -0.000058 -0.000016 0.389937 8 H -0.051740 0.002198 0.000555 -0.000016 0.001812 0.397431 9 C -0.038228 0.000026 -0.036410 0.000514 -0.003637 -0.035581 10 H 0.000025 0.000003 0.000149 -0.000007 0.000260 0.000113 11 C -0.036443 0.000149 0.102394 -0.006829 -0.011895 -0.016804 12 H 0.000514 -0.000007 -0.006815 -0.000038 -0.000234 0.000125 13 H -0.003648 0.000262 -0.011920 -0.000235 0.000519 0.000321 14 C -0.035620 0.000114 -0.016806 0.000125 0.000321 0.090421 15 H 0.000498 -0.000007 0.000120 0.000000 -0.000005 -0.006215 16 H -0.003771 0.000267 0.000318 -0.000005 0.000002 -0.011557 7 8 9 10 11 12 1 C -0.046256 -0.051740 -0.038228 0.000025 -0.036443 0.000514 2 H -0.002136 0.002198 0.000026 0.000003 0.000149 -0.000007 3 C 0.003050 0.000555 -0.036410 0.000149 0.102394 -0.006815 4 H -0.000058 -0.000016 0.000514 -0.000007 -0.006829 -0.000038 5 H -0.000016 0.001812 -0.003637 0.000260 -0.011895 -0.000234 6 C 0.389937 0.397431 -0.035581 0.000113 -0.016804 0.000125 7 H 0.470545 -0.023575 0.000497 -0.000007 0.000120 0.000000 8 H -0.023575 0.469087 -0.003759 0.000265 0.000318 -0.000005 9 C 0.000497 -0.003759 5.272335 0.405860 0.437046 -0.046008 10 H -0.000007 0.000265 0.405860 0.464126 -0.040762 -0.002135 11 C 0.000120 0.000318 0.437046 -0.040762 5.303030 0.389529 12 H 0.000000 -0.000005 -0.046008 -0.002135 0.389529 0.471344 13 H -0.000005 0.000002 -0.051635 0.002190 0.396771 -0.023651 14 C -0.006226 -0.011534 0.445542 -0.040984 -0.105905 0.003070 15 H -0.000051 -0.000247 -0.046250 -0.002136 0.003049 -0.000058 16 H -0.000248 0.000516 -0.051745 0.002198 0.000556 -0.000016 13 14 15 16 1 C -0.003648 -0.035620 0.000498 -0.003771 2 H 0.000262 0.000114 -0.000007 0.000267 3 C -0.011920 -0.016806 0.000120 0.000318 4 H -0.000235 0.000125 0.000000 -0.000005 5 H 0.000519 0.000321 -0.000005 0.000002 6 C 0.000321 0.090421 -0.006215 -0.011557 7 H -0.000005 -0.006226 -0.000051 -0.000248 8 H 0.000002 -0.011534 -0.000247 0.000516 9 C -0.051635 0.445542 -0.046250 -0.051745 10 H 0.002190 -0.040984 -0.002136 0.002198 11 C 0.396771 -0.105905 0.003049 0.000556 12 H -0.023651 0.003070 -0.000058 -0.000016 13 H 0.470210 0.000619 -0.000016 0.001812 14 C 0.000619 5.303361 0.389936 0.397441 15 H -0.000016 0.389936 0.470558 -0.023583 16 H 0.001812 0.397441 -0.023583 0.469126 Mulliken charges: 1 1 C -0.248542 2 H 0.210825 3 C -0.414317 4 H 0.214412 5 H 0.218402 6 C -0.413865 7 H 0.214431 8 H 0.218691 9 C -0.248568 10 H 0.210842 11 C -0.414324 12 H 0.214385 13 H 0.218405 14 C -0.413874 15 H 0.214409 16 H 0.218689 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037718 3 C 0.018497 6 C 0.019257 9 C -0.037726 11 C 0.018466 14 C 0.019224 Electronic spatial extent (au): = 595.1104 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0019 Z= 0.0001 Tot= 0.0019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9688 YY= -35.6221 ZZ= -36.6047 XY= 0.0012 XZ= -1.9038 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2369 YY= 3.1098 ZZ= 2.1272 XY= 0.0012 XZ= -1.9038 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0092 YYY= -0.1188 ZZZ= 0.0003 XYY= 0.0003 XXY= 0.1204 XXZ= -0.0068 XZZ= -0.0027 YZZ= -0.0092 YYZ= 0.0011 XYZ= 0.0274 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -442.5967 YYYY= -307.7600 ZZZZ= -87.0990 XXXY= 0.0085 XXXZ= -13.5761 YYYX= 0.0025 YYYZ= 0.0013 ZZZX= -2.5941 ZZZY= 0.0003 XXYY= -116.5039 XXZZ= -78.8468 YYZZ= -68.7607 XXYZ= 0.0002 YYXZ= -4.1313 ZZXY= 0.0005 N-N= 2.276513298058D+02 E-N=-9.935741298876D+02 KE= 2.311142033253D+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 -0.000015701 -0.000024860 0.000003594 2 1 0.000013352 0.000000757 -0.000004797 3 6 -0.012941937 0.000015189 0.003089986 4 1 0.000005542 -0.000002512 -0.000004289 5 1 -0.000020757 -0.000001407 0.000005758 6 6 -0.009341459 0.000009833 0.002201370 7 1 0.000009575 -0.000001106 -0.000001708 8 1 -0.000004678 0.000001307 0.000001349 9 6 0.000023202 -0.000036059 0.000005365 10 1 0.000008604 0.000004800 -0.000005875 11 6 0.012917961 0.000025694 -0.003093624 12 1 0.000011495 0.000001357 0.000002061 13 1 0.000013804 -0.000000280 -0.000001122 14 6 0.009323234 0.000014519 -0.002193048 15 1 -0.000000737 -0.000005671 -0.000004764 16 1 -0.000001500 -0.000001562 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.012941937 RMS 0.003345807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013067985 RMS 0.001747009 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071866 RMS(Int)= 0.00014021 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440195 0.001154 0.305429 2 1 0 1.802556 0.000267 1.318570 3 6 0 1.067397 -1.208715 -0.253289 4 1 0 1.357513 -2.129283 0.218370 5 1 0 0.898127 -1.275509 -1.310771 6 6 0 1.075325 1.207302 -0.253785 7 1 0 1.359305 2.129095 0.218983 8 1 0 0.894262 1.274466 -1.309024 9 6 0 -1.440384 0.001452 -0.305318 10 1 0 -1.803660 0.000615 -1.318124 11 6 0 -1.067544 -1.208523 0.253205 12 1 0 -1.358271 -2.129005 -0.218275 13 1 0 -0.897829 -1.275381 1.310605 14 6 0 -1.074919 1.207521 0.253701 15 1 0 -1.359034 2.129392 -0.218852 16 1 0 -0.893389 1.274659 1.308861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 C 1.383809 2.114909 0.000000 4 H 2.133817 2.437927 1.074279 0.000000 5 H 2.129744 3.059254 1.073025 1.810591 0.000000 6 C 1.378638 2.111421 2.416030 3.381621 2.704250 7 H 2.131232 2.436693 3.383671 4.258379 3.760872 8 H 2.127399 3.058240 2.703838 3.759394 2.549978 9 C 2.944613 3.626799 2.784991 3.555631 2.847841 10 H 3.627467 4.467320 3.292312 4.109780 2.988009 11 C 2.784744 3.291451 2.194199 2.594208 2.512842 12 H 3.555736 4.109321 2.594615 2.750662 2.648271 13 H 2.847152 2.986540 2.512433 2.647394 3.177589 14 C 2.789945 3.297160 3.268754 4.129435 3.536371 15 H 3.555271 4.110047 4.126949 5.070217 4.228524 16 H 2.841532 2.981994 3.528759 4.224045 4.071285 6 7 8 9 10 6 C 0.000000 7 H 1.074177 0.000000 8 H 1.072765 1.811481 0.000000 9 C 2.790254 3.555279 2.842281 0.000000 10 H 3.298100 4.110653 2.983548 1.075986 0.000000 11 C 3.268812 4.126797 3.529090 1.383834 2.114936 12 H 4.129720 5.070289 4.224601 2.133815 2.437893 13 H 3.536151 4.228090 4.071335 2.129760 3.059234 14 C 2.209319 2.603065 2.514809 1.378648 2.111474 15 H 2.603377 2.753373 2.645131 2.131249 2.436757 16 H 2.514405 2.644338 3.170019 2.127401 3.058240 11 12 13 14 15 11 C 0.000000 12 H 1.074292 0.000000 13 H 1.073018 1.810567 0.000000 14 C 2.416055 3.381635 2.704295 0.000000 15 H 3.383708 4.258397 3.760908 1.074186 0.000000 16 H 2.703873 3.759413 2.550045 1.072764 1.811436 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 -1.440195 -0.001143 0.305429 2 1 0 -1.802556 -0.000256 1.318570 3 6 0 -1.067396 1.208726 -0.253289 4 1 0 -1.357512 2.129294 0.218370 5 1 0 -0.898126 1.275519 -1.310771 6 6 0 -1.075326 -1.207291 -0.253785 7 1 0 -1.359306 -2.129084 0.218983 8 1 0 -0.894263 -1.274455 -1.309024 9 6 0 1.440384 -0.001443 -0.305318 10 1 0 1.803660 -0.000606 -1.318124 11 6 0 1.067545 1.208532 0.253205 12 1 0 1.358273 2.129014 -0.218275 13 1 0 0.897830 1.275391 1.310605 14 6 0 1.074918 -1.207512 0.253701 15 1 0 1.359032 -2.129383 -0.218852 16 1 0 0.893388 -1.274650 1.308861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613352 3.6611223 2.3289955 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 227.6906893943 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: "D:\Transition states\Tut part 2\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) = -231.615140364 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 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 0.000115868 0.000253441 -0.000001901 2 1 0.000010858 0.000008854 -0.000003236 3 6 -0.013135996 -0.000113540 0.003028759 4 1 0.000049265 -0.000003755 -0.000024268 5 1 0.000062130 -0.000013533 -0.000012576 6 6 -0.009142149 -0.000130731 0.002243064 7 1 -0.000006235 -0.000001027 0.000010469 8 1 -0.000019246 -0.000002550 0.000007497 9 6 -0.000108220 0.000242184 0.000010848 10 1 0.000011085 0.000012893 -0.000007430 11 6 0.013111962 -0.000103038 -0.003032512 12 1 -0.000032138 0.000000129 0.000022040 13 1 -0.000069186 -0.000012386 0.000017268 14 6 0.009123879 -0.000125944 -0.002234656 15 1 0.000015046 -0.000005595 -0.000016947 16 1 0.000013077 -0.000005400 -0.000006420 ------------------------------------------------------------------- Cartesian Forces: Max 0.013135996 RMS 0.003353844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012994511 RMS 0.001731001 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071941 RMS(Int)= 0.00014017 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440192 0.001216 0.305429 2 1 0 1.802554 0.000426 1.318570 3 6 0 1.068481 -1.208795 -0.253658 4 1 0 1.359196 -2.129277 0.217799 5 1 0 0.899212 -1.275548 -1.311143 6 6 0 1.074240 1.207226 -0.253418 7 1 0 1.357617 2.129102 0.219551 8 1 0 0.893175 1.274427 -1.308655 9 6 0 -1.440381 0.001515 -0.305319 10 1 0 -1.803658 0.000774 -1.318124 11 6 0 -1.068628 -1.208602 0.253574 12 1 0 -1.359954 -2.128998 -0.217704 13 1 0 -0.898914 -1.275421 1.310977 14 6 0 -1.073834 1.207445 0.253334 15 1 0 -1.357347 2.129399 -0.219420 16 1 0 -0.892302 1.274619 1.308491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075993 0.000000 3 C 1.383790 2.114941 0.000000 4 H 2.133833 2.438011 1.074279 0.000000 5 H 2.129810 3.059334 1.073025 1.810553 0.000000 6 C 1.378656 2.111387 2.416028 3.381642 2.704365 7 H 2.131218 2.436611 3.383649 4.258380 3.760958 8 H 2.127336 3.058162 2.703727 3.759313 2.549983 9 C 2.944608 3.626795 2.786020 3.556903 2.848907 10 H 3.627463 4.467316 3.293224 4.110939 2.989072 11 C 2.785773 3.292362 2.196479 2.596777 2.514998 12 H 3.557008 4.110479 2.597184 2.753805 2.651003 13 H 2.848218 2.987602 2.514590 2.650126 3.179428 14 C 2.788912 3.296245 3.268757 4.129724 3.536348 15 H 3.553991 4.108882 4.126663 5.070216 4.228189 16 H 2.840461 2.980926 3.528785 4.224378 4.071285 6 7 8 9 10 6 C 0.000000 7 H 1.074177 0.000000 8 H 1.072765 1.811516 0.000000 9 C 2.789221 3.553999 2.841210 0.000000 10 H 3.297184 4.109487 2.982480 1.075986 0.000000 11 C 3.268815 4.126511 3.529116 1.383815 2.114969 12 H 4.130009 5.070287 4.224934 2.133830 2.437976 13 H 3.536128 4.227756 4.071335 2.129827 3.059315 14 C 2.207039 2.600490 2.512652 1.378665 2.111440 15 H 2.600802 2.750223 2.642396 2.131235 2.436675 16 H 2.512248 2.641603 3.168183 2.127338 3.058163 11 12 13 14 15 11 C 0.000000 12 H 1.074292 0.000000 13 H 1.073018 1.810530 0.000000 14 C 2.416053 3.381656 2.704409 0.000000 15 H 3.383686 4.258398 3.760994 1.074186 0.000000 16 H 2.703762 3.759333 2.550050 1.072764 1.811471 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 -1.440192 -0.001225 0.305429 2 1 0 -1.802554 -0.000435 1.318570 3 6 0 -1.068480 1.208785 -0.253658 4 1 0 -1.359195 2.129268 0.217799 5 1 0 -0.899211 1.275539 -1.311143 6 6 0 -1.074241 -1.207236 -0.253418 7 1 0 -1.357619 -2.129111 0.219551 8 1 0 -0.893176 -1.274436 -1.308655 9 6 0 1.440381 -0.001526 -0.305319 10 1 0 1.803658 -0.000785 -1.318124 11 6 0 1.068629 1.208591 0.253574 12 1 0 1.359956 2.128987 -0.217704 13 1 0 0.898914 1.275410 1.310977 14 6 0 1.073833 -1.207456 0.253334 15 1 0 1.357345 -2.129410 -0.219420 16 1 0 0.892301 -1.274630 1.308491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613231 3.6611368 2.3289988 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 227.6906339774 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: "D:\Transition states\Tut part 2\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) = -231.615124243 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0022 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 0.000116893 -0.000300218 -0.000002805 2 1 0.000010397 -0.000007236 -0.000003140 3 6 -0.012743579 0.000154474 0.003131282 4 1 -0.000010576 -0.000002438 0.000008255 5 1 -0.000035373 0.000002896 0.000011754 6 6 -0.009525679 0.000136428 0.002138786 7 1 0.000051173 0.000000087 -0.000020907 8 1 0.000078046 0.000013185 -0.000016898 9 6 -0.000109364 -0.000311302 0.000011751 10 1 0.000011544 -0.000003191 -0.000007526 11 6 0.012719630 0.000164977 -0.003134834 12 1 0.000027579 0.000001429 -0.000010490 13 1 0.000028433 0.000003998 -0.000007133 14 6 0.009507467 0.000141046 -0.002130578 15 1 -0.000042268 -0.000004471 0.000014437 16 1 -0.000084323 0.000010335 0.000018044 ------------------------------------------------------------------- Cartesian Forces: Max 0.012743579 RMS 0.003336632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012907030 RMS 0.001728582 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 --- -0.04974 0.00790 0.01522 0.01789 0.02378 Eigenvalues --- 0.02414 0.03567 0.04675 0.06016 0.06106 Eigenvalues --- 0.06200 0.06349 0.06734 0.07174 0.07296 Eigenvalues --- 0.07921 0.07976 0.08012 0.08300 0.08359 Eigenvalues --- 0.08957 0.09371 0.11165 0.13931 0.15178 Eigenvalues --- 0.15478 0.16910 0.22055 0.36483 0.36484 Eigenvalues --- 0.36693 0.36695 0.36706 0.36707 0.36851 Eigenvalues --- 0.36852 0.36883 0.36884 0.44527 0.47961 Eigenvalues --- 0.48923 0.49100 Eigenvectors required to have negative eigenvalues: R6 R9 A6 A19 A12 1 0.61683 -0.61551 -0.11308 -0.11308 0.11101 A25 R2 R11 D1 D32 1 0.11101 -0.09116 -0.09116 0.08862 0.08853 RFO step: Lambda0=1.068443169D-04 Lambda=-7.12497816D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.03185911 RMS(Int)= 0.00254328 Iteration 2 RMS(Cart)= 0.00349228 RMS(Int)= 0.00019176 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00019175 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 0.00000 0.00000 0.00014 0.00014 2.03347 R2 2.61500 0.00000 0.00000 -0.00125 -0.00124 2.61376 R3 2.60526 0.00000 0.00000 0.00632 0.00631 2.61158 R4 2.03009 0.00000 0.00000 0.00055 0.00055 2.03064 R5 2.02772 0.00000 0.00000 0.00006 0.00006 2.02778 R6 4.15109 -0.01307 0.00000 -0.18833 -0.18832 3.96277 R7 2.02990 0.00000 0.00000 0.00058 0.00058 2.03048 R8 2.02723 0.00000 0.00000 0.00023 0.00023 2.02746 R9 4.17535 -0.00985 0.00000 -0.22453 -0.22454 3.95082 R10 2.03332 0.00000 0.00000 0.00014 0.00014 2.03346 R11 2.61505 -0.00001 0.00000 -0.00126 -0.00125 2.61380 R12 2.60528 0.00000 0.00000 0.00631 0.00631 2.61159 R13 2.03012 -0.00001 0.00000 0.00053 0.00053 2.03065 R14 2.02771 0.00000 0.00000 0.00007 0.00007 2.02778 R15 2.02992 0.00000 0.00000 0.00058 0.00058 2.03049 R16 2.02723 0.00000 0.00000 0.00023 0.00023 2.02746 A1 2.06033 -0.00003 0.00000 0.00266 0.00259 2.06292 A2 2.06207 0.00003 0.00000 0.00300 0.00293 2.06500 A3 2.12921 -0.00001 0.00000 -0.01464 -0.01520 2.11401 A4 2.09348 -0.00002 0.00000 -0.00665 -0.00681 2.08667 A5 2.08850 -0.00005 0.00000 -0.00438 -0.00478 2.08372 A6 1.74002 0.00034 0.00000 0.01542 0.01565 1.75566 A7 2.00636 0.00002 0.00000 -0.00530 -0.00549 2.00087 A8 1.73327 -0.00019 0.00000 0.00812 0.00805 1.74132 A9 1.64492 -0.00006 0.00000 0.01197 0.01196 1.65688 A10 2.09700 0.00002 0.00000 -0.00779 -0.00812 2.08889 A11 2.09254 0.00005 0.00000 -0.00713 -0.00787 2.08467 A12 1.73648 -0.00032 0.00000 0.02222 0.02242 1.75890 A13 2.00849 -0.00002 0.00000 -0.00716 -0.00756 2.00093 A14 1.72728 0.00021 0.00000 0.00810 0.00807 1.73535 A15 1.63246 0.00003 0.00000 0.02017 0.02021 1.65267 A16 2.06034 -0.00003 0.00000 0.00266 0.00260 2.06294 A17 2.06215 0.00002 0.00000 0.00297 0.00290 2.06505 A18 2.12920 0.00001 0.00000 -0.01463 -0.01518 2.11402 A19 1.74023 0.00033 0.00000 0.01535 0.01557 1.75580 A20 1.73372 -0.00021 0.00000 0.00797 0.00790 1.74161 A21 1.64449 -0.00004 0.00000 0.01211 0.01210 1.65659 A22 2.09342 -0.00002 0.00000 -0.00664 -0.00680 2.08662 A23 2.08850 -0.00005 0.00000 -0.00436 -0.00476 2.08374 A24 2.00631 0.00002 0.00000 -0.00529 -0.00548 2.00083 A25 1.73676 -0.00034 0.00000 0.02211 0.02231 1.75907 A26 1.72762 0.00021 0.00000 0.00799 0.00796 1.73558 A27 1.63203 0.00005 0.00000 0.02032 0.02037 1.65240 A28 2.09701 0.00002 0.00000 -0.00781 -0.00813 2.08887 A29 2.09253 0.00005 0.00000 -0.00711 -0.00785 2.08468 A30 2.00840 -0.00002 0.00000 -0.00714 -0.00754 2.00087 D1 -0.25622 -0.00009 0.00000 -0.02221 -0.02216 -0.27838 D2 -2.92104 0.00001 0.00000 0.01770 0.01768 -2.90336 D3 1.60654 -0.00011 0.00000 -0.00468 -0.00469 1.60185 D4 -3.12536 -0.00010 0.00000 0.01518 0.01514 -3.11023 D5 0.49300 0.00000 0.00000 0.05509 0.05498 0.54798 D6 -1.26261 -0.00012 0.00000 0.03271 0.03261 -1.23000 D7 0.24486 -0.00009 0.00000 0.02953 0.02943 0.27429 D8 2.93380 0.00001 0.00000 -0.02766 -0.02756 2.90625 D9 -1.60958 -0.00014 0.00000 0.00790 0.00791 -1.60167 D10 3.11375 -0.00009 0.00000 -0.00795 -0.00797 3.10578 D11 -0.48049 0.00001 0.00000 -0.06514 -0.06495 -0.54545 D12 1.25931 -0.00014 0.00000 -0.02957 -0.02948 1.22982 D13 0.95964 -0.00003 0.00000 0.00470 0.00454 0.96418 D14 3.10245 -0.00001 0.00000 0.00482 0.00476 3.10721 D15 -1.15341 -0.00003 0.00000 0.00335 0.00322 -1.15019 D16 3.10231 -0.00001 0.00000 0.00487 0.00481 3.10712 D17 -1.03807 0.00001 0.00000 0.00498 0.00503 -1.03304 D18 0.98926 -0.00001 0.00000 0.00351 0.00349 0.99275 D19 -1.15348 -0.00003 0.00000 0.00338 0.00325 -1.15023 D20 0.98933 -0.00001 0.00000 0.00350 0.00347 0.99280 D21 3.01665 -0.00003 0.00000 0.00203 0.00194 3.01859 D22 -0.96014 -0.00003 0.00000 -0.00205 -0.00197 -0.96211 D23 -3.10383 -0.00001 0.00000 -0.00276 -0.00275 -3.10658 D24 1.15347 -0.00003 0.00000 -0.00081 -0.00067 1.15280 D25 -3.10364 -0.00001 0.00000 -0.00283 -0.00282 -3.10646 D26 1.03584 0.00001 0.00000 -0.00355 -0.00360 1.03225 D27 -0.99004 -0.00001 0.00000 -0.00159 -0.00152 -0.99156 D28 1.15353 -0.00003 0.00000 -0.00084 -0.00070 1.15283 D29 -0.99017 -0.00001 0.00000 -0.00155 -0.00148 -0.99164 D30 -3.01605 -0.00003 0.00000 0.00041 0.00060 -3.01545 D31 1.60746 -0.00013 0.00000 -0.00495 -0.00496 1.60250 D32 -0.25595 -0.00008 0.00000 -0.02225 -0.02220 -0.27815 D33 -2.92050 0.00001 0.00000 0.01756 0.01754 -2.90296 D34 -1.26209 -0.00014 0.00000 0.03252 0.03242 -1.22967 D35 -3.12550 -0.00009 0.00000 0.01522 0.01518 -3.11032 D36 0.49314 0.00000 0.00000 0.05503 0.05492 0.54806 D37 -1.61046 -0.00012 0.00000 0.00815 0.00816 -1.60230 D38 0.24458 -0.00009 0.00000 0.02957 0.02946 0.27405 D39 2.93327 0.00002 0.00000 -0.02753 -0.02743 2.90584 D40 1.25882 -0.00012 0.00000 -0.02940 -0.02931 1.22950 D41 3.11386 -0.00009 0.00000 -0.00799 -0.00801 3.10585 D42 -0.48064 0.00001 0.00000 -0.06509 -0.06490 -0.54554 Item Value Threshold Converged? Maximum Force 0.013068 0.000450 NO RMS Force 0.001747 0.000300 NO Maximum Displacement 0.109891 0.001800 NO RMS Displacement 0.034434 0.001200 NO Predicted change in Energy=-3.504243D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413606 0.000072 0.310314 2 1 0 1.781134 -0.001467 1.321667 3 6 0 1.019694 -1.204488 -0.243720 4 1 0 1.318517 -2.125345 0.222567 5 1 0 0.861407 -1.270160 -1.303005 6 6 0 1.017286 1.203629 -0.241294 7 1 0 1.309391 2.125479 0.227092 8 1 0 0.856358 1.271030 -1.299901 9 6 0 -1.413730 0.000377 -0.310221 10 1 0 -1.781895 -0.001092 -1.321337 11 6 0 -1.019887 -1.204292 0.243671 12 1 0 -1.319184 -2.125056 -0.222508 13 1 0 -0.861311 -1.270042 1.302904 14 6 0 -1.016946 1.203851 0.241251 15 1 0 -1.309076 2.125764 -0.227007 16 1 0 -0.855714 1.271249 1.299810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076065 0.000000 3 C 1.383144 2.116008 0.000000 4 H 2.129352 2.435753 1.074568 0.000000 5 H 2.126314 3.056859 1.073057 1.807667 0.000000 6 C 1.381988 2.116263 2.408119 3.374607 2.696509 7 H 2.129587 2.438142 3.375540 4.250836 3.751300 8 H 2.125712 3.057299 2.696366 3.750582 2.541197 9 C 2.894631 3.587509 2.716187 3.502531 2.788571 10 H 3.587968 4.436288 3.233933 4.063083 2.932220 11 C 2.716031 3.233355 2.097008 2.513348 2.436352 12 H 3.502601 4.062768 2.513612 2.674987 2.579398 13 H 2.788131 2.931237 2.436087 2.578821 3.123863 14 C 2.713197 3.232544 3.191112 4.066728 3.468957 15 H 3.495751 4.058682 4.063745 5.017796 4.171458 16 H 2.782949 2.928012 3.468272 4.174276 4.022674 6 7 8 9 10 6 C 0.000000 7 H 1.074485 0.000000 8 H 1.072888 1.807493 0.000000 9 C 2.713375 3.495733 2.783402 0.000000 10 H 3.233150 4.059062 2.929016 1.076060 0.000000 11 C 3.191136 4.063642 3.468448 1.383161 2.116033 12 H 4.066889 5.017828 4.174585 2.129342 2.435724 13 H 3.468821 4.171196 4.022689 2.126336 3.056853 14 C 2.090681 2.502287 2.426712 1.381994 2.116298 15 H 2.502498 2.657551 2.563352 2.129588 2.438161 16 H 2.426459 2.562833 3.112827 2.125722 3.057298 11 12 13 14 15 11 C 0.000000 12 H 1.074574 0.000000 13 H 1.073054 1.807645 0.000000 14 C 2.408146 3.374618 2.696567 0.000000 15 H 3.375565 4.250834 3.751349 1.074490 0.000000 16 H 2.696420 3.750619 2.541299 1.072886 1.807458 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 -1.417970 -0.000226 0.289738 2 1 0 -1.800153 0.001300 1.295645 3 6 0 -1.016094 1.204348 -0.258516 4 1 0 -1.321692 2.125194 0.203381 5 1 0 -0.842436 1.270026 -1.315389 6 6 0 -1.013635 -1.203769 -0.256053 7 1 0 -1.312481 -2.125629 0.208041 8 1 0 -0.837342 -1.271164 -1.312210 9 6 0 1.418082 -0.000429 -0.289656 10 1 0 1.800898 0.001053 -1.295317 11 6 0 1.016191 1.204225 0.258455 12 1 0 1.322196 2.125001 -0.203328 13 1 0 0.842241 1.269970 1.315273 14 6 0 1.013372 -1.203917 0.255994 15 1 0 1.312307 -2.125820 -0.207970 16 1 0 0.836781 -1.271321 1.312099 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5946674 3.8945439 2.4251574 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 230.5195243812 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: "D:\Transition states\Tut part 2\d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000000 0.006519 -0.000018 Ang= 0.75 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) = -231.618455915 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 0.002988810 -0.001122076 0.000742054 2 1 -0.000118499 0.000116762 -0.000094990 3 6 -0.006246603 -0.001034172 0.001342243 4 1 0.000255203 -0.000449993 -0.000205476 5 1 0.000716757 -0.000295391 -0.000341169 6 6 -0.006995247 0.002127177 0.000791435 7 1 0.000742392 0.000386993 -0.000273866 8 1 0.001214052 0.000268828 -0.000541591 9 6 -0.002984926 -0.001128993 -0.000733402 10 1 0.000134660 0.000118441 0.000087245 11 6 0.006230599 -0.001025009 -0.001344462 12 1 -0.000243388 -0.000449391 0.000202548 13 1 -0.000723389 -0.000293137 0.000344148 14 6 0.006984062 0.002128775 -0.000787528 15 1 -0.000734732 0.000385140 0.000269106 16 1 -0.001219749 0.000266047 0.000543704 ------------------------------------------------------------------- Cartesian Forces: Max 0.006995247 RMS 0.002142877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004171754 RMS 0.000854248 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 --- -0.04998 0.00815 0.01453 0.01857 0.02389 Eigenvalues --- 0.02438 0.03563 0.04612 0.06029 0.06148 Eigenvalues --- 0.06263 0.06322 0.06891 0.07171 0.07302 Eigenvalues --- 0.07846 0.07984 0.08024 0.08392 0.08472 Eigenvalues --- 0.09086 0.09400 0.11319 0.14172 0.14978 Eigenvalues --- 0.15318 0.16922 0.22066 0.36483 0.36484 Eigenvalues --- 0.36693 0.36696 0.36706 0.36709 0.36851 Eigenvalues --- 0.36852 0.36883 0.36885 0.44393 0.47837 Eigenvalues --- 0.48922 0.49196 Eigenvectors required to have negative eigenvalues: R9 R6 A12 A25 A19 1 0.62931 -0.60333 -0.11250 -0.11248 0.11052 A6 R3 R12 R11 R2 1 0.11051 -0.09023 -0.09022 0.08984 0.08984 RFO step: Lambda0=6.688069612D-10 Lambda=-1.76542431D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02112549 RMS(Int)= 0.00040294 Iteration 2 RMS(Cart)= 0.00029377 RMS(Int)= 0.00028816 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00028816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03347 -0.00013 0.00000 -0.00055 -0.00055 2.03292 R2 2.61376 0.00196 0.00000 0.00994 0.00995 2.62371 R3 2.61158 0.00309 0.00000 0.01289 0.01288 2.62446 R4 2.03064 0.00037 0.00000 0.00228 0.00228 2.03292 R5 2.02778 0.00025 0.00000 0.00142 0.00142 2.02920 R6 3.96277 -0.00417 0.00000 -0.16033 -0.16031 3.80246 R7 2.03048 0.00041 0.00000 0.00247 0.00247 2.03296 R8 2.02746 0.00037 0.00000 0.00190 0.00190 2.02937 R9 3.95082 -0.00340 0.00000 -0.14464 -0.14466 3.80616 R10 2.03346 -0.00013 0.00000 -0.00055 -0.00055 2.03291 R11 2.61380 0.00195 0.00000 0.00991 0.00992 2.62372 R12 2.61159 0.00309 0.00000 0.01288 0.01287 2.62446 R13 2.03065 0.00036 0.00000 0.00227 0.00227 2.03292 R14 2.02778 0.00025 0.00000 0.00142 0.00142 2.02920 R15 2.03049 0.00041 0.00000 0.00247 0.00247 2.03296 R16 2.02746 0.00037 0.00000 0.00190 0.00190 2.02937 A1 2.06292 0.00002 0.00000 -0.00004 -0.00014 2.06278 A2 2.06500 -0.00023 0.00000 -0.00282 -0.00290 2.06210 A3 2.11401 0.00015 0.00000 -0.00899 -0.00971 2.10430 A4 2.08667 0.00010 0.00000 -0.00552 -0.00588 2.08080 A5 2.08372 -0.00017 0.00000 -0.00823 -0.00901 2.07472 A6 1.75566 0.00022 0.00000 0.02230 0.02245 1.77812 A7 2.00087 -0.00023 0.00000 -0.01268 -0.01310 1.98776 A8 1.74132 0.00005 0.00000 0.00915 0.00909 1.75041 A9 1.65688 0.00031 0.00000 0.02139 0.02144 1.67832 A10 2.08889 0.00000 0.00000 -0.00823 -0.00874 2.08014 A11 2.08467 -0.00027 0.00000 -0.01013 -0.01108 2.07359 A12 1.75890 -0.00013 0.00000 0.01843 0.01855 1.77746 A13 2.00093 -0.00026 0.00000 -0.01301 -0.01380 1.98713 A14 1.73535 0.00043 0.00000 0.01696 0.01696 1.75231 A15 1.65267 0.00080 0.00000 0.02881 0.02890 1.68157 A16 2.06294 0.00001 0.00000 -0.00005 -0.00015 2.06279 A17 2.06505 -0.00024 0.00000 -0.00286 -0.00294 2.06212 A18 2.11402 0.00016 0.00000 -0.00898 -0.00970 2.10432 A19 1.75580 0.00021 0.00000 0.02219 0.02234 1.77814 A20 1.74161 0.00004 0.00000 0.00891 0.00885 1.75047 A21 1.65659 0.00033 0.00000 0.02163 0.02167 1.67826 A22 2.08662 0.00011 0.00000 -0.00549 -0.00584 2.08078 A23 2.08374 -0.00018 0.00000 -0.00823 -0.00901 2.07473 A24 2.00083 -0.00023 0.00000 -0.01266 -0.01307 1.98775 A25 1.75907 -0.00014 0.00000 0.01828 0.01841 1.77748 A26 1.73558 0.00042 0.00000 0.01678 0.01678 1.75236 A27 1.65240 0.00081 0.00000 0.02904 0.02913 1.68152 A28 2.08887 0.00001 0.00000 -0.00824 -0.00874 2.08013 A29 2.08468 -0.00027 0.00000 -0.01012 -0.01107 2.07361 A30 2.00087 -0.00026 0.00000 -0.01296 -0.01375 1.98712 D1 -0.27838 -0.00033 0.00000 -0.03163 -0.03154 -0.30991 D2 -2.90336 0.00037 0.00000 0.02856 0.02841 -2.87495 D3 1.60185 -0.00008 0.00000 -0.00804 -0.00802 1.59383 D4 -3.11023 -0.00006 0.00000 0.01209 0.01213 -3.09810 D5 0.54798 0.00064 0.00000 0.07228 0.07208 0.62006 D6 -1.23000 0.00019 0.00000 0.03568 0.03565 -1.19435 D7 0.27429 0.00058 0.00000 0.03666 0.03645 0.31074 D8 2.90625 -0.00064 0.00000 -0.03537 -0.03517 2.87108 D9 -1.60167 0.00014 0.00000 0.00711 0.00706 -1.59461 D10 3.10578 0.00034 0.00000 -0.00663 -0.00673 3.09906 D11 -0.54545 -0.00087 0.00000 -0.07866 -0.07834 -0.62379 D12 1.22982 -0.00009 0.00000 -0.03618 -0.03611 1.19371 D13 0.96418 -0.00020 0.00000 -0.00551 -0.00561 0.95857 D14 3.10721 0.00000 0.00000 -0.00118 -0.00119 3.10602 D15 -1.15019 -0.00015 0.00000 -0.00755 -0.00771 -1.15790 D16 3.10712 0.00000 0.00000 -0.00110 -0.00111 3.10600 D17 -1.03304 0.00019 0.00000 0.00323 0.00330 -1.02974 D18 0.99275 0.00004 0.00000 -0.00314 -0.00322 0.98953 D19 -1.15023 -0.00015 0.00000 -0.00752 -0.00767 -1.15790 D20 0.99280 0.00004 0.00000 -0.00318 -0.00326 0.98954 D21 3.01859 -0.00011 0.00000 -0.00956 -0.00978 3.00881 D22 -0.96211 0.00018 0.00000 0.00441 0.00452 -0.95758 D23 -3.10658 0.00008 0.00000 0.00172 0.00179 -3.10479 D24 1.15280 0.00009 0.00000 0.00564 0.00576 1.15856 D25 -3.10646 0.00007 0.00000 0.00162 0.00169 -3.10478 D26 1.03225 -0.00003 0.00000 -0.00107 -0.00104 1.03121 D27 -0.99156 -0.00002 0.00000 0.00285 0.00292 -0.98863 D28 1.15283 0.00009 0.00000 0.00560 0.00572 1.15855 D29 -0.99164 -0.00001 0.00000 0.00292 0.00299 -0.98865 D30 -3.01545 -0.00001 0.00000 0.00684 0.00696 -3.00849 D31 1.60250 -0.00010 0.00000 -0.00849 -0.00848 1.59402 D32 -0.27815 -0.00033 0.00000 -0.03174 -0.03165 -0.30980 D33 -2.90296 0.00037 0.00000 0.02831 0.02816 -2.87480 D34 -1.22967 0.00018 0.00000 0.03541 0.03538 -1.19429 D35 -3.11032 -0.00005 0.00000 0.01217 0.01221 -3.09811 D36 0.54806 0.00064 0.00000 0.07222 0.07202 0.62007 D37 -1.60230 0.00016 0.00000 0.00755 0.00750 -1.59480 D38 0.27405 0.00057 0.00000 0.03678 0.03657 0.31062 D39 2.90584 -0.00064 0.00000 -0.03511 -0.03491 2.87093 D40 1.22950 -0.00008 0.00000 -0.03593 -0.03586 1.19364 D41 3.10585 0.00034 0.00000 -0.00669 -0.00679 3.09906 D42 -0.54554 -0.00087 0.00000 -0.07859 -0.07827 -0.62381 Item Value Threshold Converged? Maximum Force 0.004172 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.078073 0.001800 NO RMS Displacement 0.021098 0.001200 NO Predicted change in Energy=-9.587045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402138 -0.000441 0.309043 2 1 0 1.773053 -0.000361 1.318849 3 6 0 0.978380 -1.205975 -0.233909 4 1 0 1.286378 -2.127259 0.228329 5 1 0 0.842777 -1.276772 -1.296763 6 6 0 0.979654 1.206008 -0.233876 7 1 0 1.289811 2.126536 0.228470 8 1 0 0.847801 1.276988 -1.297279 9 6 0 -1.402181 -0.000132 -0.308989 10 1 0 -1.773275 0.000033 -1.318727 11 6 0 -0.978657 -1.205770 0.233920 12 1 0 -1.286915 -2.126971 -0.228316 13 1 0 -0.843014 -1.276631 1.296764 14 6 0 -0.979404 1.206229 0.233903 15 1 0 -1.289412 2.126816 -0.228432 16 1 0 -0.847485 1.277209 1.297297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075773 0.000000 3 C 1.388409 2.120393 0.000000 4 H 2.131494 2.439217 1.075774 0.000000 5 H 2.126151 3.055498 1.073806 1.801671 0.000000 6 C 1.388802 2.120321 2.411983 3.379109 2.704193 7 H 2.131464 2.438470 3.378818 4.253796 3.756152 8 H 2.125884 3.054805 2.704240 3.756159 2.553765 9 C 2.871614 3.568188 2.669600 3.470119 2.765021 10 H 3.568316 4.419643 3.194196 4.034877 2.911089 11 C 2.669578 3.194056 2.012177 2.445313 2.380263 12 H 3.470142 4.034798 2.445368 2.613496 2.529823 13 H 2.764952 2.910869 2.380215 2.529709 3.093262 14 C 2.670851 3.195151 3.141735 4.030626 3.439270 15 H 3.472541 4.037035 4.031179 4.994044 4.155956 16 H 2.769447 2.915453 3.441595 4.157699 4.013596 6 7 8 9 10 6 C 0.000000 7 H 1.075795 0.000000 8 H 1.073894 1.801392 0.000000 9 C 2.670871 3.472521 2.769508 0.000000 10 H 3.195292 4.037119 2.915667 1.075770 0.000000 11 C 3.141733 4.031159 3.441600 1.388411 2.120399 12 H 4.030646 4.994045 4.157719 2.131487 2.439198 13 H 3.439255 4.155928 4.013588 2.126161 3.055495 14 C 2.014132 2.448741 2.384996 1.388805 2.120330 15 H 2.448791 2.619380 2.536202 2.131458 2.438457 16 H 2.384952 2.536096 3.099325 2.125898 3.054807 11 12 13 14 15 11 C 0.000000 12 H 1.075776 0.000000 13 H 1.073805 1.801664 0.000000 14 C 2.412000 3.379117 2.704233 0.000000 15 H 3.378827 4.253788 3.756188 1.075797 0.000000 16 H 2.704286 3.756199 2.553844 1.073894 1.801384 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 -1.409070 0.000258 0.275776 2 1 0 -1.803765 0.000130 1.276527 3 6 0 -0.972729 1.205843 -0.256999 4 1 0 -1.291681 2.127089 0.197826 5 1 0 -0.812033 1.276659 -1.316349 6 6 0 -0.973723 -1.206140 -0.256999 7 1 0 -1.294622 -2.126706 0.197882 8 1 0 -0.816747 -1.277102 -1.316986 9 6 0 1.409082 0.000276 -0.275755 10 1 0 1.803954 0.000158 -1.276433 11 6 0 0.972695 1.205863 0.256986 12 1 0 1.291693 2.127101 -0.197829 13 1 0 0.811944 1.276705 1.316325 14 6 0 0.973723 -1.206136 0.256985 15 1 0 1.294686 -2.126685 -0.197890 16 1 0 0.816698 -1.277135 1.316961 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931520 4.0587828 2.4806376 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 232.0753438501 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: "D:\Transition states\Tut part 2\d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000001 0.004552 -0.000040 Ang= -0.52 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) = -231.619279373 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 0.001655143 0.000248420 0.000816731 2 1 -0.000040190 -0.000053616 0.000136071 3 6 -0.000432425 -0.000199266 -0.000652071 4 1 0.000615311 0.000098932 -0.000032445 5 1 0.000662055 -0.000186408 -0.000404940 6 6 -0.000321165 -0.000031550 -0.000495887 7 1 0.000470689 -0.000085543 0.000035676 8 1 0.000281777 0.000208711 -0.000321197 9 6 -0.001659815 0.000248437 -0.000811160 10 1 0.000046067 -0.000053142 -0.000139291 11 6 0.000429862 -0.000197819 0.000650874 12 1 -0.000612691 0.000099611 0.000032178 13 1 -0.000662819 -0.000184824 0.000405641 14 6 0.000319080 -0.000032432 0.000494626 15 1 -0.000468606 -0.000086123 -0.000036181 16 1 -0.000282271 0.000206608 0.000321374 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659815 RMS 0.000498924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001773828 RMS 0.000348758 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.04966 0.00832 0.01442 0.01974 0.02402 Eigenvalues --- 0.02483 0.03554 0.04528 0.06022 0.06161 Eigenvalues --- 0.06220 0.06401 0.07046 0.07097 0.07284 Eigenvalues --- 0.07745 0.08007 0.08018 0.08449 0.08556 Eigenvalues --- 0.09242 0.09581 0.11505 0.14500 0.14760 Eigenvalues --- 0.15120 0.16980 0.22075 0.36483 0.36484 Eigenvalues --- 0.36693 0.36696 0.36706 0.36709 0.36851 Eigenvalues --- 0.36855 0.36883 0.36887 0.44329 0.47776 Eigenvalues --- 0.48921 0.49177 Eigenvectors required to have negative eigenvalues: R9 R6 A12 A25 A19 1 0.63488 -0.60012 -0.11252 -0.11250 0.10906 A6 R3 R12 R11 R2 1 0.10904 -0.09058 -0.09058 0.08976 0.08975 RFO step: Lambda0=6.372419882D-07 Lambda=-9.29844449D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00518646 RMS(Int)= 0.00000706 Iteration 2 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03292 0.00011 0.00000 0.00031 0.00031 2.03322 R2 2.62371 0.00070 0.00000 0.00122 0.00122 2.62493 R3 2.62446 0.00049 0.00000 0.00036 0.00036 2.62482 R4 2.03292 0.00008 0.00000 0.00013 0.00013 2.03304 R5 2.02920 0.00033 0.00000 0.00083 0.00083 2.03003 R6 3.80246 0.00177 0.00000 0.01551 0.01551 3.81797 R7 2.03296 0.00008 0.00000 0.00012 0.00012 2.03308 R8 2.02937 0.00030 0.00000 0.00073 0.00073 2.03010 R9 3.80616 0.00125 0.00000 0.01703 0.01703 3.82319 R10 2.03291 0.00011 0.00000 0.00031 0.00031 2.03322 R11 2.62372 0.00070 0.00000 0.00122 0.00122 2.62493 R12 2.62446 0.00049 0.00000 0.00036 0.00036 2.62482 R13 2.03292 0.00008 0.00000 0.00012 0.00012 2.03305 R14 2.02920 0.00033 0.00000 0.00083 0.00083 2.03003 R15 2.03296 0.00008 0.00000 0.00012 0.00012 2.03308 R16 2.02937 0.00030 0.00000 0.00073 0.00073 2.03010 A1 2.06278 0.00012 0.00000 0.00010 0.00010 2.06288 A2 2.06210 0.00020 0.00000 0.00068 0.00068 2.06278 A3 2.10430 -0.00036 0.00000 -0.00152 -0.00153 2.10278 A4 2.08080 -0.00038 0.00000 -0.00370 -0.00371 2.07709 1.59402 -0.00006 0.00000 -0.00169 -0.00170 1.59233 D32 -0.30980 -0.00038 0.00000 -0.00517 -0.00516 -0.31497 D33 -2.87480 0.00043 0.00000 0.00468 0.00468 -2.87012 D34 -1.19429 0.00005 0.00000 0.00057 0.00057 -1.19372 D35 -3.09811 -0.00027 0.00000 -0.00290 -0.00290 -3.10101 D36 0.62007 0.00053 0.00000 0.00695 0.00694 0.62702 D37 -1.59480 0.00009 0.00000 0.00196 0.00196 -1.59284 D38 0.31062 0.00032 0.00000 0.00375 0.00375 0.31436 D39 2.87093 -0.00020 0.00000 -0.00046 -0.00046 2.87047 D40 1.19364 -0.00003 0.00000 -0.00042 -0.00042 1.19322 D41 3.09906 0.00020 0.00000 0.00137 0.00137 3.10043 D42 -0.62381 -0.00032 0.00000 -0.00284 -0.00284 -0.62665 Item Value Threshold Converged? Maximum Force 0.001774 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.017120 0.001800 NO RMS Displacement 0.005187 0.001200 NO Predicted change in Energy=-4.619584D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407494 -0.000260 0.308245 2 1 0 1.777588 -0.000288 1.318524 3 6 0 0.982334 -1.205925 -0.234974 4 1 0 1.294570 -2.125598 0.227781 5 1 0 0.851796 -1.278173 -1.298810 6 6 0 0.983931 1.205734 -0.235330 7 1 0 1.296974 2.125108 0.227517 8 1 0 0.853031 1.278123 -1.299146 9 6 0 -1.407542 0.000050 -0.308197 10 1 0 -1.777712 0.000109 -1.318448 11 6 0 -0.982630 -1.205714 0.234996 12 1 0 -1.295096 -2.125308 -0.227764 13 1 0 -0.852073 -1.278013 1.298826 14 6 0 -0.983698 1.205952 0.235365 15 1 0 -1.296566 2.125389 -0.227476 16 1 0 -0.852751 1.278322 1.299176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075934 0.000000 3 C 1.389055 2.121166 0.000000 4 H 2.129857 2.437206 1.075841 0.000000 5 H 2.127084 3.056226 1.074247 1.801294 0.000000 6 C 1.388993 2.121048 2.411660 3.377684 2.705225 7 H 2.129771 2.436924 3.377673 4.250707 3.756352 8 H 2.127298 3.056360 2.705489 3.756565 2.556296 9 C 2.881741 3.576490 2.677919 3.479521 2.778449 10 H 3.576544 4.426486 3.200983 4.043312 2.923816 11 C 2.677905 3.200920 2.020385 2.455988 2.392264 12 H 3.479530 4.043278 2.456014 2.629427 2.544390 13 H 2.778407 2.923711 2.392235 2.544330 3.106586 14 C 2.679190 3.202022 3.147006 4.036061 3.448711 15 H 3.480995 4.044631 4.036223 4.999214 4.165027 16 H 2.779465 2.924705 3.448570 4.164798 4.023764 6 7 8 9 10 6 C 0.000000 7 H 1.075859 0.000000 8 H 1.074280 1.801435 0.000000 9 C 2.679203 3.480987 2.779504 0.000000 10 H 3.202085 4.044666 2.924808 1.075933 0.000000 11 C 3.147006 4.036214 3.448577 1.389056 2.121168 12 H 4.036070 4.999214 4.164811 2.129850 2.437193 13 H 3.448702 4.165014 4.023763 2.127090 3.056227 14 C 2.023146 2.458938 2.394475 1.388993 2.121049 15 H 2.458962 2.633148 2.546980 2.129764 2.436911 16 H 2.394447 2.546923 3.108210 2.127304 3.056360 11 12 13 14 15 11 C 0.000000 12 H 1.075841 0.000000 13 H 1.074247 1.801292 0.000000 14 C 2.411666 3.377684 2.705245 0.000000 15 H 3.377674 4.250697 3.756370 1.075859 0.000000 16 H 2.705509 3.756582 2.556335 1.074280 1.801433 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 -1.413923 0.000076 0.277347 2 1 0 -1.806040 0.000060 1.279285 3 6 0 -0.977108 1.205789 -0.256435 4 1 0 -1.299498 2.125427 0.199375 5 1 0 -0.823325 1.278054 -1.317159 6 6 0 -0.978431 -1.205870 -0.256828 7 1 0 -1.301428 -2.125280 0.199057 8 1 0 -0.824271 -1.278241 -1.317523 9 6 0 1.413932 0.000077 -0.277334 10 1 0 1.806124 0.000061 -1.279242 11 6 0 0.977099 1.205793 0.256428 12 1 0 1.299517 2.125423 -0.199381 13 1 0 0.823282 1.278075 1.317146 14 6 0 0.978425 -1.205872 0.256821 15 1 0 1.301449 -2.125274 -0.199062 16 1 0 0.824233 -1.278260 1.317511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5929886 4.0282104 2.4700176 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 231.7271318611 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: "D:\Transition states\Tut part 2\d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000663 0.000003 Ang= 0.08 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) = -231.619320484 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 -0.000329212 0.000381773 0.000270921 2 1 -0.000036588 -0.000002915 -0.000045154 3 6 -0.000349824 -0.000403303 -0.000201317 4 1 0.000117555 -0.000100305 0.000005165 5 1 -0.000015142 0.000008893 -0.000011529 6 6 0.000175205 0.000045415 -0.000073122 7 1 0.000019126 0.000100166 0.000020268 8 1 -0.000124783 -0.000029712 0.000054581 9 6 0.000328448 0.000381346 -0.000269346 10 1 0.000038635 -0.000002995 0.000043976 11 6 0.000348752 -0.000403467 0.000200675 12 1 -0.000116225 -0.000100522 -0.000005000 13 1 0.000014075 0.000009597 0.000011666 14 6 -0.000175987 0.000046179 0.000072705 15 1 -0.000017881 0.000100307 -0.000020066 16 1 0.000123847 -0.000030456 -0.000054424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403467 RMS 0.000176518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000467445 RMS 0.000103322 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05130 0.00820 0.01435 0.01977 0.02402 Eigenvalues --- 0.02420 0.03558 0.04527 0.06034 0.06098 Eigenvalues --- 0.06229 0.06236 0.07043 0.07109 0.07313 Eigenvalues --- 0.07731 0.07998 0.08006 0.08313 0.08517 Eigenvalues --- 0.09252 0.10582 0.11522 0.14745 0.15107 Eigenvalues --- 0.15337 0.16975 0.22075 0.36483 0.36492 Eigenvalues --- 0.36694 0.36697 0.36706 0.36708 0.36851 Eigenvalues --- 0.36852 0.36883 0.36906 0.44361 0.47771 Eigenvalues --- 0.48921 0.49087 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A12 A6 1 -0.64413 0.58311 0.11266 0.11264 -0.10763 A19 R11 R2 D32 D4 1 -0.10761 -0.09312 -0.09312 0.09138 0.09125 RFO step: Lambda0=7.359503967D-07 Lambda=-4.84684705D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00109334 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00005 0.00000 -0.00014 -0.00014 2.03309 R2 2.62493 0.00047 0.00000 0.00050 0.00050 2.62544 R3 2.62482 0.00004 0.00000 0.00053 0.00053 2.62534 R4 2.03304 0.00012 0.00000 0.00031 0.00031 2.03335 R5 2.03003 0.00001 0.00000 0.00003 0.00003 2.03006 R6 3.81797 -0.00032 0.00000 0.00056 0.00056 3.81853 R7 2.03308 0.00010 0.00000 0.00026 0.00026 2.03334 R8 2.03010 -0.0.00000 -0.00053 -0.00053 0.98564 D19 -1.15890 -0.00004 0.00000 -0.00036 -0.00036 -1.15926 D20 0.98618 -0.00001 0.00000 -0.00053 -0.00053 0.98565 D21 3.00608 0.00001 0.00000 -0.00029 -0.00029 3.00578 D22 -0.95922 0.00007 0.00000 0.00005 0.00005 -0.95916 D23 -3.10404 0.00003 0.00000 -0.00002 -0.00002 -3.10406 D24 1.15904 0.00003 0.00000 -0.00001 -0.00001 1.15904 D25 -3.10404 0.00003 0.00000 -0.00002 -0.00002 -3.10406 D26 1.03432 -0.00002 0.00000 -0.00010 -0.00010 1.03422 D27 -0.98578 -0.00001 0.00000 -0.00008 -0.00008 -0.98586 D28 1.15904 0.00003 0.00000 0.00000 0.00000 1.15903 D29 -0.98579 -0.00001 0.00000 -0.00008 -0.00008 -0.98587 D30 -3.00589 0.00000 0.00000 -0.00006 -0.00006 -3.00595 D31 1.59233 -0.00002 0.00000 0.00013 0.00013 1.59245 D32 -0.31497 -0.00002 0.00000 -0.00018 -0.00018 -0.31515 D33 -2.87012 -0.00001 0.00000 -0.00042 -0.00042 -2.87054 D34 -1.19372 -0.00013 0.00000 -0.00096 -0.00096 -1.19468 D35 -3.10101 -0.00013 0.00000 -0.00127 -0.00127 -3.10228 D36 0.62702 -0.00011 0.00000 -0.00151 -0.00151 0.62551 D37 -1.59284 -0.00003 0.00000 0.00052 0.00052 -1.59233 D38 0.31436 -0.00005 0.00000 0.00054 0.00054 0.31490 D39 2.87047 0.00005 0.00000 0.00064 0.00064 2.87111 D40 1.19322 0.00006 0.00000 0.00159 0.00159 1.19481 D41 3.10043 0.00005 0.00000 0.00161 0.00161 3.10204 D42 -0.62665 0.00015 0.00000 0.00171 0.00171 -0.62494 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.003530 0.001800 NO RMS Displacement 0.001093 0.001200 YES Predicted change in Energy=-2.056329D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405990 -0.000151 0.308339 2 1 0 1.775769 -0.000120 1.318658 3 6 0 0.982420 -1.206524 -0.235229 4 1 0 1.295921 -2.125959 0.227524 5 1 0 0.851814 -1.278932 -1.299060 6 6 0 0.982607 1.206188 -0.235327 7 1 0 1.295990 2.125675 0.227385 8 1 0 0.851447 1.278544 -1.299071 9 6 0 -1.406036 0.000159 -0.308297 10 1 0 -1.775844 0.000276 -1.318605 11 6 0 -0.982723 -1.206311 0.235255 12 1 0 -1.296440 -2.125671 -0.227502 13 1 0 -0.852117 -1.278761 1.299082 14 6 0 -0.982382 1.206403 0.235367 15 1 0 -1.295576 2.125959 -0.227341 16 1 0 -0.851191 1.278733 1.299109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075863 0.000000 3 C 1.389321 2.121173 0.000000 4 H 2.130189 2.437215 1.076004 0.000000 5 H 2.127468 3.056386 1.074261 1.801428 0.000000 6 C 1.389272 2.121121 2.412711 3.378697 2.706372 7 H 2.130209 2.437226 3.378741 4.251634 3.757483 8 H 2.127521 3.056446 2.706377 3.757485 2.557476 9 C 2.878842 3.573635 2.676966 3.479664 2.777692 10 H 3.573656 4.423699 3.199702 4.043159 2.922558 11 C 2.676960 3.199678 2.020679 2.457241 2.392681 12 H 3.479668 4.043148 2.457254 2.631993 2.545624 13 H 2.777673 2.922515 2.392667 2.545595 3.107044 14 C 2.676829 3.199471 3.147081 4.036752 3.449004 15 H 3.479332 4.042707 4.036677 5.000156 4.165711 16 H 2.777055 2.921775 3.448597 4.165371 4.023973 6 7 8 9 10 6 C 0.000000 7 H 1.075997 0.000000 8 H 1.074239 1.801477 0.000000 9 C 2.676835 3.479328 2.777072 0.000000 10 H 3.199494 4.042719 2.921816 1.075862 0.000000 11 C 3.147081 4.036673 3.448600 1.389321 2.121173 12 H 4.036756 5.000157 4.165377 2.130187 2.437209 13 H 3.448999 4.165704 4.023971 2.127471 3.056386 14 C 2.020577 2.456848 2.392202 1.389273 2.121121 15 H 2.456859 2.631158 2.544882 2.130206 2.437220 16 H 2.392190 2.544856 3.106367 2.127524 3.056446 11 12 13 14 15 11 C 0.000000 12 H 1.076004 0.000000 13 H 1.074260 1.801427 0.000000 14 C 2.412714 3.378698 2.706382 0.000000 15 H 3.378741 4.251630 3.757491 1.075998 0.000000 16 H 2.706387 3.757493 2.557494 1.074239 1.801477 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 -1.412407 -0.000042 0.277553 2 1 0 -1.804155 -0.000115 1.279558 3 6 0 -0.977204 1.206380 -0.256638 4 1 0 -1.300835 2.125779 0.199161 5 1 0 -0.823413 1.278805 -1.317364 6 6 0 -0.977123 -1.206332 -0.256741 7 1 0 -1.300432 -2.125855 0.199019 8 1 0 -0.822763 -1.278671 -1.317369 9 6 0 1.412411 -0.000040 -0.277547 10 1 0 1.804187 -0.000113 -1.279541 11 6 0 0.977199 1.206383 0.256635 12 1 0 1.300842 2.125779 -0.199163 13 1 0 0.823392 1.278815 1.317358 14 6 0 0.977122 -1.206332 0.256738 15 1 0 1.300444 -2.125851 -0.199022 16 1 0 0.822748 -1.278679 1.317363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896248 4.0336966 2.4712451 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 231.7477409426 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: "D:\Transition states\Tut part 2\d.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000032 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) = -231.619322295 A.U. after 10 cycles NFock= 10 Conv=0.24D-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 0.000024309 0.000005204 0.000024398 2 1 -0.000005858 0.000000022 0.000000014 3 6 -0.000035091 0.000045699 0.000001845 4 1 0.000011552 0.000014873 0.000001037 5 1 -0.000027946 0.000023554 0.000013459 6 6 -0.000025178 -0.000047795 0.000003363 7 1 0.000034180 -0.000015856 -0.000008465 8 1 0.000014472 -0.000025724 -0.000001024 9 6 -0.000024253 0.000005138 -0.000023883 10 1 0.000006420 0.000000010 -0.000000435 11 6 0.000034687 0.000045796 -0.000002170 12 1 -0.000010833 0.000014848 -0.000000996 13 1 0.000027311 0.000023853 -0.000013235 14 6 0.000024781 -0.000047754 -0.000003675 15 1 -0.000033563 -0.000015837 0.000008546 16 1 -0.000014990 -0.000026031 0.000001220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047795 RMS 0.000022060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070215 RMS 0.000021908 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04903 0.00774 0.01403 0.02047 0.02402 Eigenvalues --- 0.02431 0.03558 0.04530 0.05283 0.06036 Eigenvalues --- 0.06190 0.06231 0.07047 0.07131 0.07330 Eigenvalues --- 0.07744 0.07991 0.08002 0.08328 0.08743 Eigenvalues --- 0.09248 0.10475 0.11517 0.14752 0.15112 Eigenvalues --- 0.16064 0.16976 0.22075 0.36483 0.36491 Eigenvalues --- 0.36694 0.36701 0.36707 0.36737 0.36851 Eigenvalues --- 0.36858 0.36883 0.36904 0.44351 0.47958 Eigenvalues --- 0.48921 0.49553 Eigenvectors required to have negative eigenvalues: R9 R6 A12 A25 A19 1 0.63856 -0.57154 -0.11418 -0.11410 0.10360 A6 R11 R2 D32 D1 1 0.10352 0.09968 0.09966 -0.09054 -0.09030 RFO step: Lambda0=1.584849116D-08 Lambda=-3.80686288D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037600 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00000 0.00000 0.00000 0.00000 2.03308 R2 2.62544 -0.00007 0.00000 -0.00014 -0.00014 2.62529 R3 2.62534 -0.00007 0.00000 -0.00013 -0.00013 2.62521 R4 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R5 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R6 3.81853 -0.00005 0.00000 -0.00039 -0.00039 3.81814 R7 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03001 R9 3.81834 0.00003 0.00000 -0.00043 -0.00043 3.81791 R10 2.03309 0.00000 0.00000 0.00000 0.00000 2.03308 R11 2.62544 -0.00007 0.00000 -0.00014 -0.00014 2.62529 R12 2.62534 -0.00007 0.00000 -0.00013 -0.00013 2.62521 R13 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R14 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R15 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R16 2.03002 0.00000 0.00000 0.00000 0.00000 2.03001 A1 2.06261 0.00001 0.00000 0.00024 0.00024 2.06285 A2 2.06259 0.00002 0.00000 0.00025 0.00025 2.06284 A3 2.10361 -0.00004 0.00000 -0.00049 -0.00049 2.10312 A4 2.07702 -0.00002 0.00000 -0.00011 -0.00011 2.07691 A5 2.07492 0.00001 0.00000 -0.00004 -0.00004 2.07488 A6 1.77758 0.00002 0.00000 0.00004 0.00004 1.77762 A7 1.98637 0.00001 0.00000 0.00016 0.00016 1.98653 A8 1.75514 0.00001 0.00000 0.00018 0.00018 1.75533 A9 1.68338 -0.00003 0.00000 -0.00025 -0.00025 1.68313 A10 2.07713 -0.00003 0.00000 -0.00012 -0.00012 2.07702 A11 2.07511 0.00000 0.00000 -0.00027 -0.00027 2.07484 A12 1.77757 0.00001 0.00000 0.00001 0.00001 1.77758 A13 1.98650 0.00001 0.00000 0.00005 0.00005 1.98655 A14 1.75480 0.00003 0.00000 0.00041 0.00041 1.75521 A15 1.68296 0.00000 0.00000 0.00018 0.00018 1.68314 A16 2.06261 0.00001 0.00000 0.00024 0.00024 2.06285 A17 2.06259 0.00002 0.00000 0.00025 0.00025 2.06284 A18 2.10362 -0.00004 0.00000 -0.00049 -0.00049 2.10312 A19 1.77758 0.00002 0.00000 0.00004 0.00004 1.77762 A20 1.75516 0.00001 0.00000 0.00018 0.00018 1.75533 A21 1.68336 -0.00003 0.00000 -0.00024 -0.00024 1.68313 A22 2.07702 -0.00002 0.00000 -0.00011 -0.00011 2.07691 A23 2.07493 0.00001 0.00000 -0.00004 -0.00004 2.07488 A24 1.98637 0.00001 0.00000 0.00016 0.00016 1.98653 A25 1.77757 0.00000 0.00000 0.00001 0.00001 1.77758 A26 1.75482 0.00003 0.00000 0.00040 0.00040 1.75522 A27 1.68295 0.00000 0.00000 0.00019 0.00019 1.68314 A28 2.07713 -0.00003 0.00000 -0.00011 -0.00011 2.07702 A29 2.07511 0.00000 0.00000 -0.00027 -0.00027 2.07484 A30 1.98650 0.00001 0.00000 0.00006 0.00005 1.98655 D1 -0.31516 -0.00001 0.00000 -0.00029 -0.00029 -0.31545 D2 -2.87056 -0.00001 0.00000 -0.00036 -0.00036 -2.87092 D3 1.59242 0.00000 0.00000 -0.00008 -0.00008 1.59234 D4 -3.10228 -0.00001 0.00000 -0.00034 -0.00034 -3.10262 D5 0.62551 -0.00001 0.00000 -0.00041 -0.00041 0.62510 D6 -1.19470 0.00000 0.00000 -0.00013 -0.00013 -1.19482 D7 0.31491 0.00002 0.00000 0.00062 0.00062 0.31553 D8 2.87113 -0.00001 0.00000 0.00003 0.00003 2.87116 D9 -1.59230 -0.00001 0.00000 0.00016 0.00016 -1.59214 D10 3.10204 0.00002 0.00000 0.00066 0.00066 3.10270 D11 -0.62493 -0.00002 0.00000 0.00008 0.00008 -0.62486 D12 1.19483 -0.00001 0.00000 0.00020 0.00020 1.19503 D13 0.95887 0.00003 0.00000 0.00044 0.00044 0.95931 D14 3.10378 0.00001 0.00000 0.00040 0.00040 3.10419 D15 -1.15926 0.00002 0.00000 0.00055 0.00055 -1.15872 D16 3.10378 0.00001 0.00000 0.00040 0.00040 3.10419 D17 -1.03449 -0.00001 0.00000 0.00037 0.00037 -1.03413 D18 0.98564 0.00000 0.00000 0.00051 0.00051 0.98616 D19 -1.15926 0.00002 0.00000 0.00055 0.00055 -1.15872 D20 0.98565 0.00000 0.00000 0.00051 0.00051 0.98616 D21 3.00578 0.00001 0.00000 0.00065 0.00065 3.00644 D22 -0.95916 -0.00003 0.00000 -0.00060 -0.00060 -0.95976 D23 -3.10406 -0.00001 0.00000 -0.00063 -0.00063 -3.10470 D24 1.15904 -0.00003 0.00000 -0.00082 -0.00082 1.15821 D25 -3.10406 -0.00001 0.00000 -0.00063 -0.00063 -3.10469 D26 1.03422 0.00001 0.00000 -0.00066 -0.00066 1.03356 D27 -0.98586 -0.00001 0.00000 -0.00085 -0.00085 -0.98672 D28 1.15903 -0.00003 0.00000 -0.00082 -0.00082 1.15821 D29 -0.98587 -0.00001 0.00000 -0.00085 -0.00085 -0.98672 D30 -3.00595 -0.00002 0.00000 -0.00104 -0.00104 -3.00699 D31 1.59245 0.00000 0.00000 -0.00011 -0.00011 1.59235 D32 -0.31515 -0.00001 0.00000 -0.00030 -0.00030 -0.31545 D33 -2.87054 -0.00001 0.00000 -0.00038 -0.00038 -2.87092 D34 -1.19468 0.00000 0.00000 -0.00014 -0.00014 -1.19482 D35 -3.10228 -0.00001 0.00000 -0.00034 -0.00034 -3.10262 D36 0.62551 -0.00001 0.00000 -0.00041 -0.00041 0.62510 D37 -1.59233 -0.00001 0.00000 0.00019 0.00019 -1.59214 D38 0.31490 0.00002 0.00000 0.00064 0.00064 0.31554 D39 2.87111 -0.00001 0.00000 0.00005 0.00005 2.87116 D40 1.19481 -0.00001 0.00000 0.00022 0.00022 1.19503 D41 3.10204 0.00002 0.00000 0.00067 0.00067 3.10270 D42 -0.62494 -0.00002 0.00000 0.00008 0.00008 -0.62486 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001478 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-1.824175D-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 = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0206 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1787 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1779 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5282 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0046 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8842 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8476 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8108 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5623 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.4505 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.011 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8949 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.847 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8179 -DE/DX = 0.0 ! ! A14 A(7,6,14) 100.5428 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.4266 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1787 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1779 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5285 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8479 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.5631 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4496 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0043 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8845 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8107 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8473 -DE/DX = 0.0 ! ! A26 A(6,14,15) 100.5435 -DE/DX = 0.0 ! ! A27 A(6,14,16) 96.4258 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0107 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8951 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8178 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0574 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4709 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.2392 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7476 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8388 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -68.4511 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 18.0433 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.5035 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -91.2318 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.7337 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -35.8061 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) 68.4586 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) 54.9394 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) 177.8337 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) -66.4209 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) 177.8336 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) -59.2721 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) 56.4733 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) -66.4209 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) 56.4734 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) 172.2188 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -54.956 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -177.8498 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 66.4079 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -177.8497 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 59.2565 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -56.4858 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 66.4078 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -56.4859 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -172.2283 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) 91.2409 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0567 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.47 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) -68.4501 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7478 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.839 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) -91.2335 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 18.0425 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 164.5024 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) 68.4577 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.7337 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -35.8064 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405990 -0.000151 0.308339 2 1 0 1.775769 -0.000120 1.318658 3 6 0 0.982420 -1.206524 -0.235229 4 1 0 1.295921 -2.125959 0.227524 5 1 0 0.851814 -1.278932 -1.299060 6 6 0 0.982607 1.206188 -0.235327 7 1 0 1.295990 2.125675 0.227385 8 1 0 0.851447 1.278544 -1.299071 9 6 0 -1.406036 0.000159 -0.308297 10 1 0 -1.775844 0.000276 -1.318605 11 6 0 -0.982723 -1.206311 0.235255 12 1 0 -1.296440 -2.125671 -0.227502 13 1 0 -0.852117 -1.278761 1.299082 14 6 0 -0.982382 1.206403 0.235367 15 1 0 -1.295576 2.125959 -0.227341 16 1 0 -0.851191 1.278733 1.299109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075863 0.000000 3 C 1.389321 2.121173 0.000000 4 H 2.130189 2.437215 1.076004 0.000000 5 H 2.127468 3.056386 1.074261 1.801428 0.000000 6 C 1.389272 2.121121 2.412711 3.378697 2.706372 7 H 2.130209 2.437226 3.378741 4.251634 3.757483 8 H 2.127521 3.056446 2.706377 3.757485 2.557476 9 C 2.878842 3.573635 2.676966 3.479664 2.777692 10 H 3.573656 4.423699 3.199702 4.043159 2.922558 11 C 2.676960 3.199678 2.020679 2.457241 2.392681 12 H 3.479668 4.043148 2.457254 2.631993 2.545624 13 H 2.777673 2.922515 2.392667 2.545595 3.107044 14 C 2.676829 3.199471 3.147081 4.036752 3.449004 15 H 3.479332 4.042707 4.036677 5.000156 4.165711 16 H 2.777055 2.921775 3.448597 4.165371 4.023973 6 7 8 9 10 6 C 0.000000 7 H 1.075997 0.000000 8 H 1.074239 1.801477 0.000000 9 C 2.676835 3.479328 2.777072 0.000000 10 H 3.199494 4.042719 2.921816 1.075862 0.000000 11 C 3.147081 4.036673 3.448600 1.389321 2.121173 12 H 4.036756 5.000157 4.165377 2.130187 2.437209 13 H 3.448999 4.165704 4.023971 2.127471 3.056386 14 C 2.020577 2.456848 2.392202 1.389273 2.121121 15 H 2.456859 2.631158 2.544882 2.130206 2.437220 16 H 2.392190 2.544856 3.106367 2.127524 3.056446 11 12 13 14 15 11 C 0.000000 12 H 1.076004 0.000000 13 H 1.074260 1.801427 0.000000 14 C 2.412714 3.378698 2.706382 0.000000 15 H 3.378741 4.251630 3.757491 1.075998 0.000000 16 H 2.706387 3.757493 2.557494 1.074239 1.801477 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 -1.412407 -0.000042 0.277553 2 1 0 -1.804155 -0.000115 1.279558 3 6 0 -0.977204 1.206380 -0.256638 4 1 0 -1.300835 2.125779 0.199161 5 1 0 -0.823413 1.278805 -1.317364 6 6 0 -0.977123 -1.206332 -0.256741 7 1 0 -1.300432 -2.125855 0.199019 8 1 0 -0.822763 -1.278671 -1.317369 9 6 0 1.412411 -0.000040 -0.277547 10 1 0 1.804187 -0.000113 -1.279541 11 6 0 0.977199 1.206383 0.256635 12 1 0 1.300842 2.125779 -0.199163 13 1 0 0.823392 1.278815 1.317358 14 6 0 0.977122 -1.206332 0.256738 15 1 0 1.300444 -2.125851 -0.199022 16 1 0 0.822748 -1.278679 1.317363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896248 4.0336966 2.4712451 ********************************************************************** 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 -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10049 -1.03221 -0.95523 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57227 -0.52888 -0.50789 -0.50753 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33707 -0.28106 Alpha virt. eigenvalues -- 0.14418 0.20669 0.27998 0.28794 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34109 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57363 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93608 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14688 1.20028 Alpha virt. eigenvalues -- 1.26116 1.28951 1.29577 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40629 1.41958 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48823 1.61273 1.62751 1.67666 Alpha virt. eigenvalues -- 1.77722 1.95823 2.00059 2.28258 2.30780 Alpha virt. eigenvalues -- 2.75356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303600 0.407693 0.438444 -0.044485 -0.049707 0.438518 2 H 0.407693 0.468777 -0.042394 -0.002381 0.002274 -0.042404 3 C 0.438444 -0.042394 5.372870 0.387628 0.397058 -0.112727 4 H -0.044485 -0.002381 0.387628 0.471799 -0.024091 0.003383 5 H -0.049707 0.002274 0.397058 -0.024091 0.474401 0.000557 6 C 0.438518 -0.042404 -0.112727 0.003383 0.000557 5.373094 7 H -0.044481 -0.002378 0.003382 -0.000062 -0.000042 0.387630 8 H -0.049688 0.002274 0.000560 -0.000042 0.001851 0.397067 9 C -0.052708 0.000010 -0.055773 0.001084 -0.006373 -0.055796 10 H 0.000010 0.000004 0.000220 -0.000016 0.000396 0.000218 11 C -0.055775 0.000220 0.093423 -0.010548 -0.020972 -0.018450 12 H 0.001084 -0.000016 -0.010547 -0.000291 -0.000562 0.000187 13 H -0.006373 0.000397 -0.020973 -0.000562 0.000956 0.000460 14 C -0.055797 0.000218 -0.018450 0.000187 0.000460 0.093244 15 H 0.001085 -0.000016 0.000187 0.000000 -0.000011 -0.010557 16 H -0.006383 0.000398 0.000460 -0.000011 -0.000005 -0.020998 7 8 9 10 11 12 1 C -0.044481 -0.049688 -0.052708 0.000010 -0.055775 0.001084 2 H -0.002378 0.002274 0.000010 0.000004 0.000220 -0.000016 3 C 0.003382 0.000560 -0.055773 0.000220 0.093423 -0.010547 4 H -0.000062 -0.000042 0.001084 -0.000016 -0.010548 -0.000291 5 H -0.000042 0.001851 -0.006373 0.000396 -0.020972 -0.000562 6 C 0.387630 0.397067 -0.055796 0.000218 -0.018450 0.000187 7 H 0.471764 -0.024080 0.001085 -0.000016 0.000187 0.000000 8 H -0.024080 0.474350 -0.006383 0.000398 0.000460 -0.000011 9 C 0.001085 -0.006383 5.303597 0.407694 0.438443 -0.044486 10 H -0.000016 0.000398 0.407694 0.468776 -0.042393 -0.002381 11 C 0.000187 0.000460 0.438443 -0.042393 5.372870 0.387628 12 H 0.000000 -0.000011 -0.044486 -0.002381 0.387628 0.471800 13 H -0.000011 -0.000005 -0.049706 0.002274 0.397058 -0.024092 14 C -0.010558 -0.020997 0.438517 -0.042404 -0.112726 0.003383 15 H -0.000292 -0.000564 -0.044482 -0.002378 0.003382 -0.000062 16 H -0.000564 0.000959 -0.049688 0.002274 0.000560 -0.000042 13 14 15 16 1 C -0.006373 -0.055797 0.001085 -0.006383 2 H 0.000397 0.000218 -0.000016 0.000398 3 C -0.020973 -0.018450 0.000187 0.000460 4 H -0.000562 0.000187 0.000000 -0.000011 5 H 0.000956 0.000460 -0.000011 -0.000005 6 C 0.000460 0.093244 -0.010557 -0.020998 7 H -0.000011 -0.010558 -0.000292 -0.000564 8 H -0.000005 -0.020997 -0.000564 0.000959 9 C -0.049706 0.438517 -0.044482 -0.049688 10 H 0.002274 -0.042404 -0.002378 0.002274 11 C 0.397058 -0.112726 0.003382 0.000560 12 H -0.024092 0.003383 -0.000062 -0.000042 13 H 0.474402 0.000557 -0.000042 0.001850 14 C 0.000557 5.373094 0.387630 0.397067 15 H -0.000042 0.387630 0.471765 -0.024080 16 H 0.001850 0.397067 -0.024080 0.474351 Mulliken charges: 1 1 C -0.225036 2 H 0.207325 3 C -0.433368 4 H 0.218409 5 H 0.223809 6 C -0.433425 7 H 0.218436 8 H 0.223851 9 C -0.225036 10 H 0.207326 11 C -0.433369 12 H 0.218408 13 H 0.223810 14 C -0.433426 15 H 0.218435 16 H 0.223852 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017711 3 C 0.008849 6 C 0.008863 9 C -0.017710 11 C 0.008848 14 C 0.008861 Electronic spatial extent (au): = 569.9519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3778 YY= -35.6385 ZZ= -36.8764 XY= 0.0000 XZ= -2.0245 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4135 YY= 3.3257 ZZ= 2.0878 XY= 0.0000 XZ= -2.0245 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0046 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0048 XXZ= -0.0002 XZZ= -0.0001 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6777 YYYY= -308.3037 ZZZZ= -86.4881 XXXY= 0.0000 XXXZ= -13.2323 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6498 ZZZY= 0.0000 XXYY= -111.5094 XXZZ= -73.4637 YYZZ= -68.8255 XXYZ= 0.0000 YYXZ= -4.0259 ZZXY= 0.0000 N-N= 2.317477409426D+02 E-N=-1.001835529867D+03 KE= 2.312258410746D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RHF|3-21G|C6H10|JB713|08-Dec-2015|0 ||# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity inte gral=grid=ultrafine||Title Card Required||0,1|C,1.4059899395,-0.000150 6011,0.3083389132|H,1.7757693078,-0.0001204141,1.3186576072|C,0.982420 036,-1.2065235229,-0.2352290343|H,1.295921451,-2.1259589004,0.22752367 1|H,0.8518144231,-1.2789319267,-1.2990595609|C,0.9826068598,1.20618750 05,-0.2353272261|H,1.2959904064,2.1256753264,0.2273852804|H,0.85144694 02,1.2785440548,-1.2990714764|C,-1.4060363473,0.0001593729,-0.30829743 7|H,-1.7758440541,0.0002763104,-1.31860535|C,-0.9827234211,-1.20631114 47,0.2352549137|H,-1.2964399059,-2.1256714952,-0.2275021458|H,-0.85211 71915,-1.2787613227,1.299082213|C,-0.9823815646,1.2064032318,0.2353667 338|H,-1.2955757287,2.1259586204,-0.2273408109|H,-0.8511911606,1.27873 27206,1.2991087791||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223 |RMSD=2.367e-009|RMSF=2.206e-005|Dipole=-0.000003,0.0002141,-0.0000014 |Quadrupole=-4.0878686,2.4725715,1.6152971,0.0007161,1.3819942,-0.0001 497|PG=C01 [X(C6H10)]||@ DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 12:56:37 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "D:\Transition states\Tut part 2\d.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4059899395,-0.0001506011,0.3083389132 H,0,1.7757693078,-0.0001204141,1.3186576072 C,0,0.982420036,-1.2065235229,-0.2352290343 H,0,1.295921451,-2.1259589004,0.227523671 H,0,0.8518144231,-1.2789319267,-1.2990595609 C,0,0.9826068598,1.2061875005,-0.2353272261 H,0,1.2959904064,2.1256753264,0.2273852804 H,0,0.8514469402,1.2785440548,-1.2990714764 C,0,-1.4060363473,0.0001593729,-0.308297437 H,0,-1.7758440541,0.0002763104,-1.31860535 C,0,-0.9827234211,-1.2063111447,0.2352549137 H,0,-1.2964399059,-2.1256714952,-0.2275021458 H,0,-0.8521171915,-1.2787613227,1.299082213 C,0,-0.9823815646,1.2064032318,0.2353667338 H,0,-1.2955757287,2.1259586204,-0.2273408109 H,0,-0.8511911606,1.2787327206,1.2991087791 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) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0207 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0206 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) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1787 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1779 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5282 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0046 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8842 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8476 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8108 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 100.5623 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 96.4505 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.011 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8949 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 101.847 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8179 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 100.5428 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 96.4266 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1787 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1779 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5285 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.8479 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 100.5631 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 96.4496 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0043 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8845 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8107 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 101.8473 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 100.5435 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 96.4258 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 119.0107 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.8951 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8178 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0574 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.4709 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 91.2392 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7476 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.8388 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) -68.4511 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 18.0433 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 164.5035 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -91.2318 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 177.7337 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -35.8061 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) 68.4586 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) 54.9394 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) 177.8337 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) -66.4209 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) 177.8336 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) -59.2721 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) 56.4733 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) -66.4209 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) 56.4734 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) 172.2188 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) -54.956 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) -177.8498 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) 66.4079 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) -177.8497 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) 59.2565 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) -56.4858 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) 66.4078 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) -56.4859 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) -172.2283 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) 91.2409 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -18.0567 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -164.47 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) -68.4501 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.7478 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 35.839 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) -91.2335 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 18.0425 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 164.5024 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) 68.4577 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 177.7337 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -35.8064 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 1.405990 -0.000151 0.308339 2 1 0 1.775769 -0.000120 1.318658 3 6 0 0.982420 -1.206524 -0.235229 4 1 0 1.295921 -2.125959 0.227524 5 1 0 0.851814 -1.278932 -1.299060 6 6 0 0.982607 1.206188 -0.235327 7 1 0 1.295990 2.125675 0.227385 8 1 0 0.851447 1.278544 -1.299071 9 6 0 -1.406036 0.000159 -0.308297 10 1 0 -1.775844 0.000276 -1.318605 11 6 0 -0.982723 -1.206311 0.235255 12 1 0 -1.296440 -2.125671 -0.227502 13 1 0 -0.852117 -1.278761 1.299082 14 6 0 -0.982382 1.206403 0.235367 15 1 0 -1.295576 2.125959 -0.227341 16 1 0 -0.851191 1.278733 1.299109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075863 0.000000 3 C 1.389321 2.121173 0.000000 4 H 2.130189 2.437215 1.076004 0.000000 5 H 2.127468 3.056386 1.074261 1.801428 0.000000 6 C 1.389272 2.121121 2.412711 3.378697 2.706372 7 H 2.130209 2.437226 3.378741 4.251634 3.757483 8 H 2.127521 3.056446 2.706377 3.757485 2.557476 9 C 2.878842 3.573635 2.676966 3.479664 2.777692 10 H 3.573656 4.423699 3.199702 4.043159 2.922558 11 C 2.676960 3.199678 2.020679 2.457241 2.392681 12 H 3.479668 4.043148 2.457254 2.631993 2.545624 13 H 2.777673 2.922515 2.392667 2.545595 3.107044 14 C 2.676829 3.199471 3.147081 4.036752 3.449004 15 H 3.479332 4.042707 4.036677 5.000156 4.165711 16 H 2.777055 2.921775 3.448597 4.165371 4.023973 6 7 8 9 10 6 C 0.000000 7 H 1.075997 0.000000 8 H 1.074239 1.801477 0.000000 9 C 2.676835 3.479328 2.777072 0.000000 10 H 3.199494 4.042719 2.921816 1.075862 0.000000 11 C 3.147081 4.036673 3.448600 1.389321 2.121173 12 H 4.036756 5.000157 4.165377 2.130187 2.437209 13 H 3.448999 4.165704 4.023971 2.127471 3.056386 14 C 2.020577 2.456848 2.392202 1.389273 2.121121 15 H 2.456859 2.631158 2.544882 2.130206 2.437220 16 H 2.392190 2.544856 3.106367 2.127524 3.056446 11 12 13 14 15 11 C 0.000000 12 H 1.076004 0.000000 13 H 1.074260 1.801427 0.000000 14 C 2.412714 3.378698 2.706382 0.000000 15 H 3.378741 4.251630 3.757491 1.075998 0.000000 16 H 2.706387 3.757493 2.557494 1.074239 1.801477 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 -1.412407 -0.000042 0.277553 2 1 0 -1.804155 -0.000115 1.279558 3 6 0 -0.977204 1.206380 -0.256638 4 1 0 -1.300835 2.125779 0.199161 5 1 0 -0.823413 1.278805 -1.317364 6 6 0 -0.977123 -1.206332 -0.256741 7 1 0 -1.300432 -2.125855 0.199019 8 1 0 -0.822763 -1.278671 -1.317369 9 6 0 1.412411 -0.000040 -0.277547 10 1 0 1.804187 -0.000113 -1.279541 11 6 0 0.977199 1.206383 0.256635 12 1 0 1.300842 2.125779 -0.199163 13 1 0 0.823392 1.278815 1.317358 14 6 0 0.977122 -1.206332 0.256738 15 1 0 1.300444 -2.125851 -0.199022 16 1 0 0.822748 -1.278679 1.317363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896248 4.0336966 2.4712451 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 231.7477409426 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: "D:\Transition states\Tut part 2\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) = -231.619322295 A.U. after 1 cycles NFock= 1 Conv=0.19D-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= 6.75D-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= 4.66D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.48D-10 5.53D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.83D-11 1.84D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.24D-12 4.80D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.89D-14 8.09D-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. 33 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 303 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 -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10049 -1.03221 -0.95523 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57227 -0.52888 -0.50789 -0.50753 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33707 -0.28106 Alpha virt. eigenvalues -- 0.14418 0.20669 0.27998 0.28794 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34109 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57363 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93608 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14688 1.20028 Alpha virt. eigenvalues -- 1.26116 1.28951 1.29577 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40629 1.41958 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48823 1.61273 1.62751 1.67666 Alpha virt. eigenvalues -- 1.77722 1.95823 2.00059 2.28258 2.30780 Alpha virt. eigenvalues -- 2.75356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303600 0.407693 0.438444 -0.044485 -0.049707 0.438518 2 H 0.407693 0.468777 -0.042394 -0.002381 0.002274 -0.042404 3 C 0.438444 -0.042394 5.372870 0.387628 0.397058 -0.112727 4 H -0.044485 -0.002381 0.387628 0.471799 -0.024091 0.003383 5 H -0.049707 0.002274 0.397058 -0.024091 0.474401 0.000557 6 C 0.438518 -0.042404 -0.112727 0.003383 0.000557 5.373094 7 H -0.044481 -0.002378 0.003382 -0.000062 -0.000042 0.387630 8 H -0.049688 0.002274 0.000560 -0.000042 0.001851 0.397067 9 C -0.052708 0.000010 -0.055773 0.001084 -0.006373 -0.055796 10 H 0.000010 0.000004 0.000220 -0.000016 0.000396 0.000218 11 C -0.055775 0.000220 0.093423 -0.010548 -0.020972 -0.018450 12 H 0.001084 -0.000016 -0.010547 -0.000291 -0.000562 0.000187 13 H -0.006373 0.000397 -0.020973 -0.000562 0.000956 0.000460 14 C -0.055797 0.000218 -0.018450 0.000187 0.000460 0.093244 15 H 0.001085 -0.000016 0.000187 0.000000 -0.000011 -0.010557 16 H -0.006383 0.000398 0.000460 -0.000011 -0.000005 -0.020998 7 8 9 10 11 12 1 C -0.044481 -0.049688 -0.052708 0.000010 -0.055775 0.001084 2 H -0.002378 0.002274 0.000010 0.000004 0.000220 -0.000016 3 C 0.003382 0.000560 -0.055773 0.000220 0.093423 -0.010547 4 H -0.000062 -0.000042 0.001084 -0.000016 -0.010548 -0.000291 5 H -0.000042 0.001851 -0.006373 0.000396 -0.020972 -0.000562 6 C 0.387630 0.397067 -0.055796 0.000218 -0.018450 0.000187 7 H 0.471764 -0.024080 0.001085 -0.000016 0.000187 0.000000 8 H -0.024080 0.474350 -0.006383 0.000398 0.000460 -0.000011 9 C 0.001085 -0.006383 5.303597 0.407694 0.438443 -0.044486 10 H -0.000016 0.000398 0.407694 0.468776 -0.042393 -0.002381 11 C 0.000187 0.000460 0.438443 -0.042393 5.372870 0.387628 12 H 0.000000 -0.000011 -0.044486 -0.002381 0.387628 0.471800 13 H -0.000011 -0.000005 -0.049706 0.002274 0.397058 -0.024092 14 C -0.010558 -0.020997 0.438517 -0.042404 -0.112726 0.003383 15 H -0.000292 -0.000564 -0.044482 -0.002378 0.003382 -0.000062 16 H -0.000564 0.000959 -0.049688 0.002274 0.000560 -0.000042 13 14 15 16 1 C -0.006373 -0.055797 0.001085 -0.006383 2 H 0.000397 0.000218 -0.000016 0.000398 3 C -0.020973 -0.018450 0.000187 0.000460 4 H -0.000562 0.000187 0.000000 -0.000011 5 H 0.000956 0.000460 -0.000011 -0.000005 6 C 0.000460 0.093244 -0.010557 -0.020998 7 H -0.000011 -0.010558 -0.000292 -0.000564 8 H -0.000005 -0.020997 -0.000564 0.000959 9 C -0.049706 0.438517 -0.044482 -0.049688 10 H 0.002274 -0.042404 -0.002378 0.002274 11 C 0.397058 -0.112726 0.003382 0.000560 12 H -0.024092 0.003383 -0.000062 -0.000042 13 H 0.474402 0.000557 -0.000042 0.001850 14 C 0.000557 5.373094 0.387630 0.397067 15 H -0.000042 0.387630 0.471765 -0.024080 16 H 0.001850 0.397067 -0.024080 0.474351 Mulliken charges: 1 1 C -0.225036 2 H 0.207325 3 C -0.433368 4 H 0.218409 5 H 0.223809 6 C -0.433425 7 H 0.218436 8 H 0.223851 9 C -0.225036 10 H 0.207326 11 C -0.433369 12 H 0.218408 13 H 0.223810 14 C -0.433426 15 H 0.218435 16 H 0.223852 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017711 3 C 0.008849 6 C 0.008863 9 C -0.017710 11 C 0.008848 14 C 0.008861 APT charges: 1 1 C -0.212443 2 H 0.027394 3 C 0.084285 4 H 0.017973 5 H -0.009739 6 C 0.084194 7 H 0.018025 8 H -0.009689 9 C -0.212439 10 H 0.027394 11 C 0.084284 12 H 0.017972 13 H -0.009740 14 C 0.084192 15 H 0.018024 16 H -0.009689 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185048 3 C 0.092519 6 C 0.092530 9 C -0.185045 11 C 0.092517 14 C 0.092527 Electronic spatial extent (au): = 569.9519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3778 YY= -35.6385 ZZ= -36.8764 XY= 0.0000 XZ= -2.0245 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4135 YY= 3.3257 ZZ= 2.0878 XY= 0.0000 XZ= -2.0245 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= -0.0046 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0048 XXZ= -0.0002 XZZ= -0.0001 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6777 YYYY= -308.3037 ZZZZ= -86.4881 XXXY= 0.0000 XXXZ= -13.2323 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6498 ZZZY= 0.0000 XXYY= -111.5094 XXZZ= -73.4637 YYZZ= -68.8255 XXYZ= 0.0000 YYXZ= -4.0259 ZZXY= 0.0000 N-N= 2.317477409426D+02 E-N=-1.001835529855D+03 KE= 2.312258410704D+02 Exact polarizability: 64.156 0.000 70.956 -5.796 0.000 49.768 Approx polarizability: 63.858 0.000 69.208 -7.390 0.000 45.878 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 --- -817.8796 -0.4161 -0.0003 -0.0002 0.0003 5.4485 Low frequencies --- 8.1214 209.6231 395.9477 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0418644 2.5532869 0.4529989 Diagonal vibrational hyperpolarizability: 0.0008810 0.0152712 -0.0002805 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 -- -817.8796 209.6230 395.9477 Red. masses -- 9.8845 2.2191 6.7696 Frc consts -- 3.8957 0.0575 0.6253 IR Inten -- 5.8356 1.5756 0.0000 Raman Activ -- 0.0000 0.0000 16.9539 Depolar (P) -- 0.1622 0.7467 0.3832 Depolar (U) -- 0.2791 0.8550 0.5541 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 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 8 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 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 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 16 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 4 5 6 A A A Frequencies -- 419.1879 421.9345 496.9405 Red. masses -- 4.3763 1.9981 1.8040 Frc consts -- 0.4531 0.2096 0.2625 IR Inten -- 0.0009 6.3636 0.0000 Raman Activ -- 17.2285 0.0026 3.8872 Depolar (P) -- 0.7500 0.7500 0.5425 Depolar (U) -- 0.8571 0.8571 0.7034 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 -0.04 -0.05 -0.06 0.00 0.09 0.06 4 1 -0.16 0.14 0.04 0.02 0.02 -0.16 -0.05 -0.04 0.28 5 1 -0.26 0.22 -0.05 -0.18 -0.24 -0.09 -0.02 0.36 0.08 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 8 1 0.25 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 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 0.04 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 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 16 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 527.9521 574.7260 876.2005 Red. masses -- 1.5775 2.6358 1.6031 Frc consts -- 0.2591 0.5130 0.7252 IR Inten -- 1.2934 0.0000 171.6029 Raman Activ -- 0.0000 36.1902 0.0004 Depolar (P) -- 0.7478 0.7495 0.7232 Depolar (U) -- 0.8557 0.8568 0.8393 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 0.01 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 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 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 -0.12 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 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 16 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 10 11 12 A A A Frequencies -- 876.6246 905.3239 909.6421 Red. masses -- 1.3916 1.1817 1.1447 Frc consts -- 0.6301 0.5706 0.5580 IR Inten -- 0.0063 30.1224 0.0003 Raman Activ -- 9.7558 0.0000 0.7361 Depolar (P) -- 0.7226 0.6769 0.7500 Depolar (U) -- 0.8390 0.8074 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 0.42 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 0.31 0.02 0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.25 8 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 9 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.41 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 -0.30 0.02 -0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.25 16 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.1008 1087.1295 1097.1602 Red. masses -- 1.2973 1.9482 1.2743 Frc consts -- 0.7938 1.3566 0.9038 IR Inten -- 3.5064 0.0000 38.3870 Raman Activ -- 0.0000 36.3467 0.0001 Depolar (P) -- 0.1231 0.1277 0.7494 Depolar (U) -- 0.2192 0.2266 0.8568 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 -0.12 0.14 -0.20 5 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.25 -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 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 -0.11 -0.14 -0.20 8 1 0.24 0.29 0.10 -0.02 0.09 -0.01 0.24 0.08 0.05 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 0.02 -0.15 0.23 0.14 -0.22 0.28 -0.11 0.14 -0.20 16 1 -0.24 0.29 -0.10 0.02 0.09 0.01 0.24 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.3842 1135.2389 1137.1850 Red. masses -- 1.0525 1.7014 1.0261 Frc consts -- 0.7604 1.2919 0.7818 IR Inten -- 0.0007 4.3474 2.7750 Raman Activ -- 3.5523 0.0000 0.0000 Depolar (P) -- 0.7500 0.7482 0.0536 Depolar (U) -- 0.8571 0.8560 0.1017 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 0.26 -0.16 -0.10 -0.31 0.26 0.09 0.24 -0.12 -0.06 8 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 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 0.26 0.16 -0.10 -0.31 -0.26 0.09 -0.24 -0.12 0.06 16 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.8878 1221.8657 1247.3275 Red. masses -- 1.2568 1.1708 1.2330 Frc consts -- 1.0048 1.0299 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9737 12.5661 7.7181 Depolar (P) -- 0.6645 0.0864 0.7500 Depolar (U) -- 0.7985 0.1590 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 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 8 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 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 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 16 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.0796 1367.9202 1391.3998 Red. masses -- 1.3422 1.4600 1.8717 Frc consts -- 1.2696 1.6096 2.1350 IR Inten -- 6.2168 2.9439 0.0000 Raman Activ -- 0.0000 0.0000 23.8445 Depolar (P) -- 0.7402 0.7223 0.2108 Depolar (U) -- 0.8507 0.8387 0.3482 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 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 0.40 -0.08 0.07 0.19 -0.19 -0.02 0.19 -0.39 -0.03 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 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 16 1 0.40 0.08 0.07 -0.19 -0.19 0.02 -0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.9905 1414.2604 1575.2787 Red. masses -- 1.3657 1.9615 1.4005 Frc consts -- 1.6042 2.3116 2.0476 IR Inten -- 0.0001 1.1720 4.9013 Raman Activ -- 26.1183 0.0014 0.0000 Depolar (P) -- 0.7500 0.7500 0.3041 Depolar (U) -- 0.8571 0.8571 0.4663 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 0.01 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 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 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 -0.01 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 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 13 1 0.07 -0.20 -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 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9868 1677.7089 1679.4392 Red. masses -- 1.2441 1.4318 1.2231 Frc consts -- 1.8906 2.3745 2.0325 IR Inten -- 0.0000 0.1992 11.4861 Raman Activ -- 18.2999 0.0001 0.0000 Depolar (P) -- 0.7500 0.6488 0.7496 Depolar (U) -- 0.8571 0.7870 0.8569 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 -0.07 0.19 0.29 0.01 0.08 0.29 -0.07 0.15 0.32 8 1 0.08 0.26 -0.02 0.11 0.34 -0.03 0.07 0.33 -0.05 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 -0.07 -0.19 0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.32 16 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7111 1731.9564 3299.1084 Red. masses -- 1.2185 2.5155 1.0604 Frc consts -- 2.0279 4.4459 6.8004 IR Inten -- 0.0000 0.0000 18.8446 Raman Activ -- 18.7684 3.3431 0.3983 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 -0.01 0.03 -0.01 4 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 0.12 -0.35 -0.18 5 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.28 6 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 7 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 0.10 0.29 -0.15 8 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 -0.04 0.01 0.22 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 -0.01 -0.03 -0.01 12 1 -0.06 0.15 0.33 -0.03 0.02 0.22 0.12 0.35 -0.18 13 1 0.07 0.32 -0.05 0.04 0.32 -0.06 -0.05 0.01 0.28 14 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 15 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 0.10 -0.29 -0.15 16 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 -0.04 -0.01 0.22 34 35 36 A A A Frequencies -- 3299.6190 3303.9021 3305.9858 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7924 6.8395 6.8071 IR Inten -- 0.1515 0.0203 42.1386 Raman Activ -- 48.2398 148.4642 0.0606 Depolar (P) -- 0.7500 0.2705 0.4117 Depolar (U) -- 0.8571 0.4259 0.5832 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 -0.01 0.00 0.02 -0.14 0.00 0.36 0.00 0.00 -0.01 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 -0.10 0.29 0.15 0.10 -0.30 -0.16 0.11 -0.30 -0.16 5 1 0.05 0.01 -0.30 -0.04 -0.01 0.24 -0.05 -0.02 0.33 6 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 0.12 0.35 -0.18 0.10 0.29 -0.15 -0.11 -0.32 0.17 8 1 -0.06 0.01 0.34 -0.04 0.01 0.22 0.06 -0.02 -0.34 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.01 0.00 0.02 0.14 0.00 -0.36 0.00 0.00 0.01 11 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 12 1 -0.10 -0.29 0.15 -0.10 -0.30 0.16 -0.11 -0.30 0.16 13 1 0.05 -0.01 -0.30 0.04 -0.01 -0.24 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 0.12 -0.35 -0.18 -0.10 0.29 0.15 0.11 -0.32 -0.17 16 1 -0.06 -0.01 0.34 0.04 0.01 -0.22 -0.06 -0.02 0.34 37 38 39 A A A Frequencies -- 3316.7529 3319.3480 3372.3891 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0499 7.0340 7.4688 IR Inten -- 26.6151 0.0005 6.2236 Raman Activ -- 0.0004 320.6666 0.0279 Depolar (P) -- 0.5060 0.1409 0.6012 Depolar (U) -- 0.6720 0.2470 0.7509 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 0.07 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 -0.02 -0.08 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 8 1 0.04 -0.01 -0.22 0.04 -0.02 -0.26 0.06 -0.03 -0.36 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 -0.02 0.08 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 16 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 -0.06 -0.03 0.36 40 41 42 A A A Frequencies -- 3378.0117 3378.3900 3382.9056 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4934 7.4884 7.4991 IR Inten -- 0.0011 0.0155 43.3005 Raman Activ -- 124.7302 93.3297 0.0310 Depolar (P) -- 0.6438 0.7500 0.7500 Depolar (U) -- 0.7833 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 0.09 -0.28 -0.14 0.10 -0.28 -0.14 -0.09 0.26 0.13 5 1 0.06 0.03 -0.34 0.06 0.03 -0.38 -0.06 -0.03 0.36 6 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 7 1 0.10 0.29 -0.14 -0.09 -0.27 0.13 -0.09 -0.27 0.13 8 1 0.06 -0.03 -0.35 -0.06 0.03 0.37 -0.06 0.03 0.37 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 -0.14 -0.09 -0.26 0.13 13 1 -0.06 0.03 0.34 0.06 -0.03 -0.38 -0.05 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 -0.10 0.29 0.14 -0.09 0.27 0.13 -0.09 0.27 0.13 16 1 -0.06 -0.03 0.35 -0.06 -0.03 0.37 -0.06 -0.03 0.37 ------------------- - 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 -- 393.22195 447.41620 730.29631 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) 0.22027 0.19359 0.11860 Rotational constants (GHZ): 4.58962 4.03370 2.47125 1 imaginary frequencies ignored. Zero-point vibrational energy 400698.3 (Joules/Mol) 95.76919 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.60 569.68 603.12 607.07 714.99 (Kelvin) 759.60 826.90 1260.66 1261.27 1302.56 1308.77 1466.26 1564.13 1578.57 1593.28 1633.35 1636.15 1676.01 1757.99 1794.62 1823.04 1968.13 2001.91 2031.54 2034.80 2266.47 2310.65 2413.85 2416.34 2418.17 2491.90 4746.68 4747.41 4753.57 4756.57 4772.06 4775.80 4852.11 4860.20 4860.74 4867.24 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= -231.461345 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 99.132 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.888 7.780 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 0.817828D-57 -57.087338 -131.448454 Total V=0 0.129385D+14 13.111885 30.191231 Vib (Bot) 0.218069D-69 -69.661406 -160.401315 Vib (Bot) 1 0.947636D+00 -0.023359 -0.053785 Vib (Bot) 2 0.451483D+00 -0.345359 -0.795219 Vib (Bot) 3 0.419140D+00 -0.377641 -0.869551 Vib (Bot) 4 0.415537D+00 -0.381390 -0.878183 Vib (Bot) 5 0.331627D+00 -0.479350 -1.103745 Vib (Bot) 6 0.303501D+00 -0.517840 -1.192371 Vib (Bot) 7 0.266538D+00 -0.574241 -1.322239 Vib (V=0) 0.344998D+01 0.537817 1.238369 Vib (V=0) 1 0.157145D+01 0.196302 0.452001 Vib (V=0) 2 0.117367D+01 0.069547 0.160139 Vib (V=0) 3 0.115244D+01 0.061618 0.141882 Vib (V=0) 4 0.115013D+01 0.060748 0.139876 Vib (V=0) 5 0.109998D+01 0.041385 0.095292 Vib (V=0) 6 0.108490D+01 0.035391 0.081492 Vib (V=0) 7 0.106661D+01 0.028004 0.064482 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128313D+06 5.108271 11.762228 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024309 0.000005204 0.000024397 2 1 -0.000005858 0.000000022 0.000000014 3 6 -0.000035092 0.000045699 0.000001845 4 1 0.000011552 0.000014873 0.000001037 5 1 -0.000027947 0.000023554 0.000013459 6 6 -0.000025179 -0.000047794 0.000003363 7 1 0.000034181 -0.000015856 -0.000008465 8 1 0.000014472 -0.000025724 -0.000001024 9 6 -0.000024253 0.000005137 -0.000023883 10 1 0.000006420 0.000000010 -0.000000434 11 6 0.000034688 0.000045796 -0.000002170 12 1 -0.000010834 0.000014847 -0.000000996 13 1 0.000027312 0.000023853 -0.000013235 14 6 0.000024782 -0.000047754 -0.000003675 15 1 -0.000033563 -0.000015837 0.000008547 16 1 -0.000014991 -0.000026031 0.000001220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047794 RMS 0.000022060 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070215 RMS 0.000021908 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 --- -0.07446 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02070 0.02896 0.03080 0.04510 0.04662 Eigenvalues --- 0.04986 0.05229 0.06163 0.06299 0.06410 Eigenvalues --- 0.06665 0.06713 0.06837 0.07152 0.08319 Eigenvalues --- 0.08361 0.08699 0.10405 0.12717 0.13935 Eigenvalues --- 0.16256 0.17251 0.18075 0.36647 0.38830 Eigenvalues --- 0.38925 0.39057 0.39131 0.39253 0.39258 Eigenvalues --- 0.39638 0.39715 0.39819 0.39823 0.47152 Eigenvalues --- 0.51464 0.54386 Eigenvectors required to have negative eigenvalues: R6 R9 R11 R2 R12 1 -0.55178 0.55157 0.14751 0.14751 -0.14747 R3 D10 D41 D4 D35 1 -0.14747 -0.11267 -0.11267 -0.11260 -0.11260 Angle between quadratic step and forces= 63.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040919 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00000 0.00000 -0.00002 -0.00002 2.03306 R2 2.62544 -0.00007 0.00000 -0.00010 -0.00010 2.62534 R3 2.62534 -0.00007 0.00000 -0.00001 -0.00001 2.62534 R4 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R5 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R6 3.81853 -0.00005 0.00000 -0.00047 -0.00047 3.81806 R7 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 3.81834 0.00003 0.00000 -0.00027 -0.00027 3.81806 R10 2.03309 0.00000 0.00000 -0.00002 -0.00002 2.03306 R11 2.62544 -0.00007 0.00000 -0.00010 -0.00010 2.62534 R12 2.62534 -0.00007 0.00000 -0.00001 -0.00001 2.62534 R13 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R14 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R15 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R16 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.06261 0.00001 0.00000 0.00022 0.00022 2.06283 A2 2.06259 0.00002 0.00000 0.00023 0.00023 2.06283 A3 2.10361 -0.00004 0.00000 -0.00047 -0.00047 2.10314 A4 2.07702 -0.00002 0.00000 0.00005 0.00005 2.07708 A5 2.07492 0.00001 0.00000 -0.00018 -0.00018 2.07474 A6 1.77758 0.00002 0.00000 0.00005 0.00005 1.77762 A7 1.98637 0.00001 0.00000 0.00014 0.00014 1.98651 A8 1.75514 0.00001 0.00000 0.00014 0.00014 1.75528 A9 1.68338 -0.00003 0.00000 -0.00022 -0.00022 1.68316 A10 2.07713 -0.00003 0.00000 -0.00006 -0.00006 2.07707 A11 2.07511 0.00000 0.00000 -0.00036 -0.00036 2.07474 A12 1.77757 0.00001 0.00000 0.00006 0.00006 1.77762 A13 1.98650 0.00001 0.00000 0.00001 0.00001 1.98651 A14 1.75480 0.00003 0.00000 0.00048 0.00048 1.75528 A15 1.68296 0.00000 0.00000 0.00020 0.00020 1.68316 A16 2.06261 0.00001 0.00000 0.00022 0.00022 2.06283 A17 2.06259 0.00002 0.00000 0.00023 0.00023 2.06283 A18 2.10362 -0.00004 0.00000 -0.00048 -0.00048 2.10314 A19 1.77758 0.00002 0.00000 0.00004 0.00004 1.77762 A20 1.75516 0.00001 0.00000 0.00013 0.00013 1.75528 A21 1.68336 -0.00003 0.00000 -0.00020 -0.00020 1.68316 A22 2.07702 -0.00002 0.00000 0.00006 0.00006 2.07708 A23 2.07493 0.00001 0.00000 -0.00018 -0.00018 2.07474 A24 1.98637 0.00001 0.00000 0.00014 0.00014 1.98651 A25 1.77757 0.00000 0.00000 0.00005 0.00005 1.77762 A26 1.75482 0.00003 0.00000 0.00047 0.00047 1.75528 A27 1.68295 0.00000 0.00000 0.00021 0.00021 1.68316 A28 2.07713 -0.00003 0.00000 -0.00005 -0.00005 2.07707 A29 2.07511 0.00000 0.00000 -0.00037 -0.00037 2.07474 A30 1.98650 0.00001 0.00000 0.00002 0.00002 1.98651 D1 -0.31516 -0.00001 0.00000 -0.00040 -0.00040 -0.31556 D2 -2.87056 -0.00001 0.00000 -0.00048 -0.00048 -2.87103 D3 1.59242 0.00000 0.00000 -0.00018 -0.00018 1.59224 D4 -3.10228 -0.00001 0.00000 -0.00040 -0.00040 -3.10268 D5 0.62551 -0.00001 0.00000 -0.00047 -0.00047 0.62503 D6 -1.19470 0.00000 0.00000 -0.00018 -0.00018 -1.19487 D7 0.31491 0.00002 0.00000 0.00065 0.00065 0.31556 D8 2.87113 -0.00001 0.00000 -0.00009 -0.00009 2.87103 D9 -1.59230 -0.00001 0.00000 0.00005 0.00005 -1.59224 D10 3.10204 0.00002 0.00000 0.00065 0.00065 3.10268 D11 -0.62493 -0.00002 0.00000 -0.00010 -0.00010 -0.62503 D12 1.19483 -0.00001 0.00000 0.00005 0.00005 1.19487 D13 0.95887 0.00003 0.00000 0.00063 0.00063 0.95950 D14 3.10378 0.00001 0.00000 0.00075 0.00075 3.10453 D15 -1.15926 0.00002 0.00000 0.00087 0.00087 -1.15839 D16 3.10378 0.00001 0.00000 0.00075 0.00075 3.10453 D17 -1.03449 -0.00001 0.00000 0.00088 0.00088 -1.03362 D18 0.98564 0.00000 0.00000 0.00100 0.00100 0.98664 D19 -1.15926 0.00002 0.00000 0.00087 0.00087 -1.15839 D20 0.98565 0.00000 0.00000 0.00099 0.00099 0.98664 D21 3.00578 0.00001 0.00000 0.00111 0.00111 3.00690 D22 -0.95916 -0.00003 0.00000 -0.00034 -0.00034 -0.95950 D23 -3.10406 -0.00001 0.00000 -0.00047 -0.00047 -3.10453 D24 1.15904 -0.00003 0.00000 -0.00064 -0.00064 1.15839 D25 -3.10406 -0.00001 0.00000 -0.00047 -0.00047 -3.10453 D26 1.03422 0.00001 0.00000 -0.00060 -0.00060 1.03362 D27 -0.98586 -0.00001 0.00000 -0.00078 -0.00078 -0.98664 D28 1.15903 -0.00003 0.00000 -0.00064 -0.00064 1.15839 D29 -0.98587 -0.00001 0.00000 -0.00078 -0.00078 -0.98664 D30 -3.00595 -0.00002 0.00000 -0.00095 -0.00095 -3.00690 D31 1.59245 0.00000 0.00000 -0.00021 -0.00021 1.59224 D32 -0.31515 -0.00001 0.00000 -0.00042 -0.00042 -0.31556 D33 -2.87054 -0.00001 0.00000 -0.00049 -0.00049 -2.87103 D34 -1.19468 0.00000 0.00000 -0.00019 -0.00019 -1.19487 D35 -3.10228 -0.00001 0.00000 -0.00040 -0.00040 -3.10268 D36 0.62551 -0.00001 0.00000 -0.00048 -0.00048 0.62503 D37 -1.59233 -0.00001 0.00000 0.00008 0.00008 -1.59224 D38 0.31490 0.00002 0.00000 0.00066 0.00066 0.31556 D39 2.87111 -0.00001 0.00000 -0.00007 -0.00007 2.87103 D40 1.19481 -0.00001 0.00000 0.00006 0.00006 1.19487 D41 3.10204 0.00002 0.00000 0.00065 0.00065 3.10268 D42 -0.62494 -0.00002 0.00000 -0.00009 -0.00009 -0.62503 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001542 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-1.831027D-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 = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0206 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1787 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1779 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5282 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0046 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8842 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8476 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8108 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5623 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.4505 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.011 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8949 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.847 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8179 -DE/DX = 0.0 ! ! A14 A(7,6,14) 100.5428 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.4266 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1787 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1779 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5285 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8479 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.5631 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4496 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0043 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8845 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8107 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8473 -DE/DX = 0.0 ! ! A26 A(6,14,15) 100.5435 -DE/DX = 0.0 ! ! A27 A(6,14,16) 96.4258 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0107 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8951 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8178 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0574 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4709 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.2392 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7476 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8388 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -68.4511 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 18.0433 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.5035 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -91.2318 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.7337 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -35.8061 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) 68.4586 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) 54.9394 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) 177.8337 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) -66.4209 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) 177.8336 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) -59.2721 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) 56.4733 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) -66.4209 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) 56.4734 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) 172.2188 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -54.956 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -177.8498 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 66.4079 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -177.8497 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 59.2565 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) -56.4858 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 66.4078 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) -56.4859 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -172.2283 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) 91.2409 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0567 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.47 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) -68.4501 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7478 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.839 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) -91.2335 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 18.0425 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 164.5024 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) 68.4577 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.7337 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -35.8064 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RHF|3-21G|C6H10|JB713|08-Dec-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,1.4059899395,-0.0001506011,0.3083389132|H,1.77 57693078,-0.0001204141,1.3186576072|C,0.982420036,-1.2065235229,-0.235 2290343|H,1.295921451,-2.1259589004,0.227523671|H,0.8518144231,-1.2789 319267,-1.2990595609|C,0.9826068598,1.2061875005,-0.2353272261|H,1.295 9904064,2.1256753264,0.2273852804|H,0.8514469402,1.2785440548,-1.29907 14764|C,-1.4060363473,0.0001593729,-0.308297437|H,-1.7758440541,0.0002 763104,-1.31860535|C,-0.9827234211,-1.2063111447,0.2352549137|H,-1.296 4399059,-2.1256714952,-0.2275021458|H,-0.8521171915,-1.2787613227,1.29 9082213|C,-0.9823815646,1.2064032318,0.2353667338|H,-1.2955757287,2.12 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Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 12:56:52 2015.