Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 103760. 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 07-Dec-2015 ****************************************** %chk=H:\Y3 Computational\Chair TS\redundant_coordinate.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.44252 0.00157 -0.30646 H -1.80407 -0.00008 -1.31987 C -1.06967 -1.2099 0.2533 H -1.3611 -2.12996 -0.2184 H -0.90417 -1.27626 1.31145 C -1.08309 1.20634 0.25366 H -1.36314 2.12865 -0.22021 H -0.89622 1.2734 1.30774 C 1.44244 0.00333 0.3063 H 1.80462 0.00215 1.31951 C 1.08143 1.20768 -0.25362 H 1.36064 2.13025 0.22024 H 0.89424 1.27465 -1.30765 C 1.07123 -1.20885 -0.25317 H 1.36515 -2.12826 0.21834 H 0.90512 -1.27558 -1.3112 Add virtual bond connecting atoms C11 and C6 Dist= 4.20D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. The following ModRedundant input section has been read: B 3 14 D B 6 11 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) 1.3856 estimate D2E/DX2 ! ! R3 R(1,6) 1.3764 estimate D2E/DX2 ! ! R4 R(3,4) 1.0742 estimate D2E/DX2 ! ! R5 R(3,5) 1.0731 estimate D2E/DX2 ! ! R6 R(3,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0741 estimate D2E/DX2 ! ! R8 R(6,8) 1.0726 estimate D2E/DX2 ! ! R9 R(6,11) 2.2232 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3763 estimate D2E/DX2 ! ! R12 R(9,14) 1.3857 estimate D2E/DX2 ! ! R13 R(11,12) 1.0741 estimate D2E/DX2 ! ! R14 R(11,13) 1.0726 estimate D2E/DX2 ! ! R15 R(14,15) 1.0743 estimate D2E/DX2 ! ! R16 R(14,16) 1.0731 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0059 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1891 estimate D2E/DX2 ! ! A3 A(3,1,6) 122.0478 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.8968 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.5989 estimate D2E/DX2 ! ! A6 A(1,3,14) 99.6969 estimate D2E/DX2 ! ! A7 A(4,3,5) 114.9538 estimate D2E/DX2 ! ! A8 A(4,3,14) 99.3999 estimate D2E/DX2 ! ! A9 A(5,3,14) 94.4135 estimate D2E/DX2 ! ! A10 A(1,6,7) 120.2658 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.0096 estimate D2E/DX2 ! ! A12 A(1,6,11) 99.3187 estimate D2E/DX2 ! ! A13 A(7,6,8) 115.1696 estimate D2E/DX2 ! ! A14 A(7,6,11) 98.7814 estimate D2E/DX2 ! ! A15 A(8,6,11) 93.1288 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1859 estimate D2E/DX2 ! ! A17 A(10,9,14) 117.9948 estimate D2E/DX2 ! ! A18 A(11,9,14) 122.0696 estimate D2E/DX2 ! ! A19 A(6,11,9) 99.3239 estimate D2E/DX2 ! ! A20 A(6,11,12) 98.7972 estimate D2E/DX2 ! ! A21 A(6,11,13) 93.1151 estimate D2E/DX2 ! ! A22 A(9,11,12) 120.2613 estimate D2E/DX2 ! ! A23 A(9,11,13) 120.0122 estimate D2E/DX2 ! ! A24 A(12,11,13) 115.1683 estimate D2E/DX2 ! ! A25 A(3,14,9) 99.6805 estimate D2E/DX2 ! ! A26 A(3,14,15) 99.4855 estimate D2E/DX2 ! ! A27 A(3,14,16) 94.3764 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.88 estimate D2E/DX2 ! ! A29 A(9,14,16) 119.601 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.9542 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -14.7738 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -167.1842 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 92.0465 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -179.3921 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 28.1974 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -72.5719 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 13.5987 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 168.5155 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -92.3561 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 178.1901 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -26.893 estimate D2E/DX2 ! ! D12 D(3,1,6,11) 72.2354 estimate D2E/DX2 ! ! D13 D(1,3,14,9) 54.955 estimate D2E/DX2 ! ! D14 D(1,3,14,15) 177.6991 estimate D2E/DX2 ! ! D15 D(1,3,14,16) -66.0834 estimate D2E/DX2 ! ! D16 D(4,3,14,9) 177.6954 estimate D2E/DX2 ! ! D17 D(4,3,14,15) -59.5604 estimate D2E/DX2 ! ! D18 D(4,3,14,16) 56.657 estimate D2E/DX2 ! ! D19 D(5,3,14,9) -66.0935 estimate D2E/DX2 ! ! D20 D(5,3,14,15) 56.6506 estimate D2E/DX2 ! ! D21 D(5,3,14,16) 172.8681 estimate D2E/DX2 ! ! D22 D(1,6,11,9) -55.0292 estimate D2E/DX2 ! ! D23 D(1,6,11,12) -177.8613 estimate D2E/DX2 ! ! D24 D(1,6,11,13) 66.073 estimate D2E/DX2 ! ! D25 D(7,6,11,9) -177.8599 estimate D2E/DX2 ! ! D26 D(7,6,11,12) 59.308 estimate D2E/DX2 ! ! D27 D(7,6,11,13) -56.7577 estimate D2E/DX2 ! ! D28 D(8,6,11,9) 66.0726 estimate D2E/DX2 ! ! D29 D(8,6,11,12) -56.7596 estimate D2E/DX2 ! ! D30 D(8,6,11,13) -172.8252 estimate D2E/DX2 ! ! D31 D(10,9,11,6) -92.3941 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 13.5817 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 168.4899 estimate D2E/DX2 ! ! D34 D(14,9,11,6) 72.2279 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 178.2036 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -26.8882 estimate D2E/DX2 ! ! D37 D(10,9,14,3) 92.0971 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -14.81 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -167.187 estimate D2E/DX2 ! ! D40 D(11,9,14,3) -72.5529 estimate D2E/DX2 ! ! D41 D(11,9,14,15) -179.46 estimate D2E/DX2 ! ! D42 D(11,9,14,16) 28.163 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 -1.442522 0.001568 -0.306462 2 1 0 -1.804074 -0.000082 -1.319874 3 6 0 -1.069672 -1.209898 0.253303 4 1 0 -1.361099 -2.129958 -0.218403 5 1 0 -0.904172 -1.276256 1.311452 6 6 0 -1.083089 1.206337 0.253658 7 1 0 -1.363135 2.128648 -0.220209 8 1 0 -0.896224 1.273400 1.307738 9 6 0 1.442437 0.003335 0.306301 10 1 0 1.804621 0.002154 1.319511 11 6 0 1.081435 1.207680 -0.253625 12 1 0 1.360637 2.130251 0.220240 13 1 0 0.894236 1.274648 -1.307652 14 6 0 1.071235 -1.208848 -0.253167 15 1 0 1.365154 -2.128265 0.218343 16 1 0 0.905116 -1.275583 -1.311197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075977 0.000000 3 C 1.385642 2.116102 0.000000 4 H 2.134897 2.438409 1.074218 0.000000 5 H 2.130797 3.059791 1.073067 1.810537 0.000000 6 C 1.376371 2.109803 2.416273 3.380976 2.704480 7 H 2.130308 2.436222 3.384704 4.258606 3.761649 8 H 2.126415 3.057825 2.703458 3.758731 2.549671 9 C 2.949317 3.631018 2.790239 3.561750 2.855565 10 H 3.631491 4.470910 3.296579 4.114956 2.995323 11 C 2.797831 3.304805 3.275503 4.136066 3.544297 12 H 3.558989 4.114081 4.130871 5.074409 4.233721 13 H 2.843159 2.984285 3.530791 4.226622 4.074443 14 C 2.790505 3.296419 2.199999 2.601134 2.520875 15 H 3.562955 4.115735 2.602498 2.761014 2.659068 16 H 2.855172 2.994443 2.520270 2.657045 3.186190 6 7 8 9 10 6 C 0.000000 7 H 1.074073 0.000000 8 H 1.072614 1.812202 0.000000 9 C 2.797905 3.558849 2.843462 0.000000 10 H 3.305294 4.114291 2.985091 1.075998 0.000000 11 C 2.223174 2.612512 2.520577 1.376331 2.109750 12 H 2.612763 2.759154 2.647691 2.130228 2.436045 13 H 2.520351 2.647182 3.169544 2.126406 3.057781 14 C 3.275836 4.131116 3.531129 1.385706 2.116057 15 H 4.136993 5.075154 4.227521 2.134813 2.438112 16 H 3.544243 4.233675 4.074427 2.130878 3.059795 11 12 13 14 15 11 C 0.000000 12 H 1.074075 0.000000 13 H 1.072614 1.812192 0.000000 14 C 2.416549 3.384885 2.703889 0.000000 15 H 3.381091 4.258519 3.759020 1.074261 0.000000 16 H 2.704837 3.761981 2.550256 1.073068 1.810578 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 -1.442522 -0.001568 0.306462 2 1 0 -1.804074 0.000082 1.319874 3 6 0 -1.069672 1.209898 -0.253303 4 1 0 -1.361099 2.129958 0.218403 5 1 0 -0.904172 1.276256 -1.311452 6 6 0 -1.083089 -1.206337 -0.253658 7 1 0 -1.363135 -2.128648 0.220209 8 1 0 -0.896224 -1.273400 -1.307738 9 6 0 1.442437 -0.003335 -0.306301 10 1 0 1.804621 -0.002154 -1.319511 11 6 0 1.081435 -1.207680 0.253625 12 1 0 1.360637 -2.130251 -0.220240 13 1 0 0.894236 -1.274648 1.307651 14 6 0 1.071235 1.208848 0.253167 15 1 0 1.365153 2.128265 -0.218343 16 1 0 0.905116 1.275583 1.311197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5596850 3.6406880 2.3206732 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 227.4559807771 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) = -231.614750062 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 -- -11.17117 -11.17042 -11.16923 -11.16854 -11.15310 Alpha occ. eigenvalues -- -11.15308 -1.08896 -1.03986 -0.93926 -0.87987 Alpha occ. eigenvalues -- -0.75778 -0.74719 -0.65304 -0.63724 -0.60316 Alpha occ. eigenvalues -- -0.57922 -0.52965 -0.51302 -0.50394 -0.49577 Alpha occ. eigenvalues -- -0.47945 -0.30407 -0.29864 Alpha virt. eigenvalues -- 0.15541 0.17035 0.28190 0.28801 0.31342 Alpha virt. eigenvalues -- 0.31858 0.32712 0.32976 0.37686 0.38187 Alpha virt. eigenvalues -- 0.38743 0.38758 0.41734 0.53983 0.53994 Alpha virt. eigenvalues -- 0.58287 0.58699 0.87453 0.88040 0.88596 Alpha virt. eigenvalues -- 0.93191 0.98259 0.99777 1.06086 1.07121 Alpha virt. eigenvalues -- 1.07208 1.08265 1.11514 1.13310 1.18148 Alpha virt. eigenvalues -- 1.24149 1.30043 1.30377 1.31642 1.33926 Alpha virt. eigenvalues -- 1.34765 1.38097 1.40373 1.41021 1.43296 Alpha virt. eigenvalues -- 1.46195 1.51183 1.60739 1.64593 1.65799 Alpha virt. eigenvalues -- 1.75729 1.85902 1.97063 2.22956 2.26028 Alpha virt. eigenvalues -- 2.65486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271349 0.405780 0.433669 -0.045984 -0.051652 0.448913 2 H 0.405780 0.463921 -0.040608 -0.002124 0.002183 -0.041013 3 C 0.433669 -0.040608 5.300344 0.389441 0.396506 -0.105634 4 H -0.045984 -0.002124 0.389441 0.471607 -0.023652 0.003066 5 H -0.051652 0.002183 0.396506 -0.023652 0.470421 0.000642 6 C 0.448913 -0.041013 -0.105634 0.003066 0.000642 5.300887 7 H -0.046406 -0.002126 0.003027 -0.000058 -0.000015 0.390169 8 H -0.051847 0.002197 0.000529 -0.000014 0.001811 0.397692 9 C -0.037581 0.000025 -0.035980 0.000502 -0.003493 -0.034500 10 H 0.000026 0.000003 0.000159 -0.000007 0.000253 0.000099 11 C -0.034537 0.000097 -0.016664 0.000123 0.000315 0.085681 12 H 0.000474 -0.000007 0.000115 0.000000 -0.000005 -0.005818 13 H -0.003708 0.000263 0.000310 -0.000005 0.000002 -0.011066 14 C -0.035976 0.000161 0.107108 -0.006902 -0.011702 -0.016645 15 H 0.000502 -0.000007 -0.006864 -0.000026 -0.000217 0.000123 16 H -0.003494 0.000254 -0.011734 -0.000220 0.000505 0.000316 7 8 9 10 11 12 1 C -0.046406 -0.051847 -0.037581 0.000026 -0.034537 0.000474 2 H -0.002126 0.002197 0.000025 0.000003 0.000097 -0.000007 3 C 0.003027 0.000529 -0.035980 0.000159 -0.016664 0.000115 4 H -0.000058 -0.000014 0.000502 -0.000007 0.000123 0.000000 5 H -0.000015 0.001811 -0.003493 0.000253 0.000315 -0.000005 6 C 0.390169 0.397692 -0.034500 0.000099 0.085681 -0.005818 7 H 0.470191 -0.023523 0.000474 -0.000007 -0.005834 -0.000050 8 H -0.023523 0.468483 -0.003703 0.000262 -0.011058 -0.000240 9 C 0.000474 -0.003703 5.271225 0.405775 0.448913 -0.046421 10 H -0.000007 0.000262 0.405775 0.463954 -0.041022 -0.002128 11 C -0.005834 -0.011058 0.448913 -0.041022 5.300967 0.390180 12 H -0.000050 -0.000240 -0.046421 -0.002128 0.390180 0.470210 13 H -0.000241 0.000500 -0.051849 0.002197 0.397706 -0.023528 14 C 0.000115 0.000310 0.433637 -0.040626 -0.105530 0.003025 15 H 0.000000 -0.000005 -0.046001 -0.002126 0.003064 -0.000058 16 H -0.000005 0.000002 -0.051647 0.002183 0.000647 -0.000015 13 14 15 16 1 C -0.003708 -0.035976 0.000502 -0.003494 2 H 0.000263 0.000161 -0.000007 0.000254 3 C 0.000310 0.107108 -0.006864 -0.011734 4 H -0.000005 -0.006902 -0.000026 -0.000220 5 H 0.000002 -0.011702 -0.000217 0.000505 6 C -0.011066 -0.016645 0.000123 0.000316 7 H -0.000241 0.000115 0.000000 -0.000005 8 H 0.000500 0.000310 -0.000005 0.000002 9 C -0.051849 0.433637 -0.046001 -0.051647 10 H 0.002197 -0.040626 -0.002126 0.002183 11 C 0.397706 -0.105530 0.003064 0.000647 12 H -0.023528 0.003025 -0.000058 -0.000015 13 H 0.468506 0.000527 -0.000014 0.001809 14 C 0.000527 5.300371 0.389448 0.396499 15 H -0.000014 0.389448 0.471646 -0.023657 16 H 0.001809 0.396499 -0.023657 0.470450 Mulliken charges: 1 1 C -0.249527 2 H 0.211001 3 C -0.413726 4 H 0.214252 5 H 0.218099 6 C -0.412913 7 H 0.214289 8 H 0.218605 9 C -0.249377 10 H 0.211003 11 C -0.413047 12 H 0.214266 13 H 0.218592 14 C -0.413818 15 H 0.214194 16 H 0.218107 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038526 3 C 0.018626 6 C 0.019981 9 C -0.038374 11 C 0.019812 14 C 0.018482 Electronic spatial extent (au): = 596.4042 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0035 Z= -0.0002 Tot= 0.0036 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9448 YY= -35.6241 ZZ= -36.5951 XY= 0.0074 XZ= -1.9015 YZ= 0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2234 YY= 3.0972 ZZ= 2.1262 XY= 0.0074 XZ= -1.9015 YZ= 0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0124 YYY= -0.2170 ZZZ= -0.0002 XYY= 0.0028 XXY= 0.2228 XXZ= -0.0059 XZZ= -0.0035 YZZ= -0.0161 YYZ= 0.0018 XYZ= 0.0489 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -444.5043 YYYY= -307.7924 ZZZZ= -87.1200 XXXY= 0.0561 XXXZ= -13.6129 YYYX= 0.0213 YYYZ= 0.0113 ZZZX= -2.5956 ZZZY= 0.0021 XXYY= -116.7497 XXZZ= -79.1212 YYZZ= -68.7644 XXYZ= 0.0013 YYXZ= -4.1392 ZZXY= 0.0003 N-N= 2.274559807771D+02 E-N=-9.931798005927D+02 KE= 2.311096395345D+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 0.000043261 -0.000050408 0.000023297 2 1 -0.000007141 0.000005631 -0.000009163 3 6 0.014770691 0.000030251 -0.003507778 4 1 -0.000006972 -0.000032042 0.000001765 5 1 0.000021430 -0.000007045 0.000000049 6 6 0.008330412 0.000020929 -0.001950045 7 1 -0.000017746 -0.000002982 0.000000802 8 1 -0.000007332 0.000008035 0.000004237 9 6 0.000020307 -0.000113180 -0.000007376 10 1 -0.000002017 0.000009155 0.000001772 11 6 -0.008354760 0.000016859 0.001923812 12 1 0.000008212 -0.000002571 0.000002578 13 1 0.000012182 0.000005927 -0.000003746 14 6 -0.014735734 0.000138015 0.003517582 15 1 -0.000082448 -0.000023010 0.000005299 16 1 0.000007652 -0.000003564 -0.000003084 ------------------------------------------------------------------- Cartesian Forces: Max 0.014770691 RMS 0.003555347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014767840 RMS 0.001851309 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071841 RMS(Int)= 0.00014022 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441894 0.001537 -0.306549 2 1 0 -1.803490 -0.000160 -1.319946 3 6 0 -1.068475 -1.209857 0.253015 4 1 0 -1.359623 -2.129960 -0.218779 5 1 0 -0.902928 -1.276236 1.311155 6 6 0 -1.082977 1.206374 0.253738 7 1 0 -1.363346 2.128643 -0.220017 8 1 0 -0.896066 1.273419 1.307810 9 6 0 1.441809 0.003304 0.306389 10 1 0 1.804038 0.002076 1.319582 11 6 0 1.081322 1.207717 -0.253704 12 1 0 1.360847 2.130247 0.220048 13 1 0 0.894078 1.274667 -1.307724 14 6 0 1.070038 -1.208808 -0.252879 15 1 0 1.363678 -2.128269 0.218719 16 1 0 0.903871 -1.275563 -1.310900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075977 0.000000 3 C 1.385651 2.116086 0.000000 4 H 2.134889 2.438368 1.074218 0.000000 5 H 2.130763 3.059750 1.073067 1.810556 0.000000 6 C 1.376363 2.109820 2.416275 3.380966 2.704422 7 H 2.130314 2.436262 3.384715 4.258605 3.761605 8 H 2.126445 3.057863 2.703513 3.758770 2.549667 9 C 2.948125 3.630006 2.788572 3.560146 2.853869 10 H 3.630479 4.470053 3.295099 4.113500 2.993629 11 C 2.797192 3.304237 3.274608 4.135157 3.543452 12 H 3.558661 4.113787 4.130253 5.073746 4.233122 13 H 2.842530 2.983657 3.529927 4.225690 4.073679 14 C 2.788838 3.294939 2.197536 2.598641 2.518599 15 H 3.561350 4.114279 2.600005 2.758220 2.656479 16 H 2.853475 2.992749 2.517995 2.654455 3.184289 6 7 8 9 10 6 C 0.000000 7 H 1.074073 0.000000 8 H 1.072614 1.812185 0.000000 9 C 2.797265 3.558520 2.842834 0.000000 10 H 3.304726 4.113997 2.984463 1.075998 0.000000 11 C 2.222991 2.612593 2.520458 1.376323 2.109767 12 H 2.612844 2.759508 2.647837 2.130235 2.436085 13 H 2.520232 2.647328 3.169486 2.126437 3.057818 14 C 3.274940 4.130498 3.530265 1.385716 2.116041 15 H 4.136084 5.074490 4.226589 2.134805 2.438070 16 H 3.543398 4.233075 4.073663 2.130845 3.059754 11 12 13 14 15 11 C 0.000000 12 H 1.074075 0.000000 13 H 1.072614 1.812175 0.000000 14 C 2.416551 3.384896 2.703943 0.000000 15 H 3.381081 4.258517 3.759059 1.074261 0.000000 16 H 2.704779 3.761937 2.550251 1.073068 1.810597 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 -1.441894 -0.001522 0.306549 2 1 0 -1.803490 0.000175 1.319946 3 6 0 -1.068471 1.209871 -0.253015 4 1 0 -1.359617 2.129974 0.218779 5 1 0 -0.902924 1.276249 -1.311155 6 6 0 -1.082980 -1.206360 -0.253738 7 1 0 -1.363352 -2.128629 0.220017 8 1 0 -0.896071 -1.273407 -1.307810 9 6 0 1.441809 -0.003298 -0.306389 10 1 0 1.804038 -0.002071 -1.319582 11 6 0 1.081318 -1.207710 0.253704 12 1 0 1.360840 -2.130242 -0.220048 13 1 0 0.894074 -1.274660 1.307724 14 6 0 1.070042 1.208814 0.252879 15 1 0 1.363685 2.128275 -0.218719 16 1 0 0.903876 1.275570 1.310900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5597602 3.6440739 2.3220342 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 227.4952002851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\Chair TS\redundant_coordinate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000002 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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) = -231.614823732 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 -0.000086088 0.000227024 0.000028581 2 1 -0.000004853 0.000013673 -0.000010703 3 6 0.014968010 -0.000098169 -0.003447874 4 1 -0.000050767 -0.000033385 0.000021705 5 1 -0.000060400 -0.000019136 0.000018125 6 6 0.008133799 -0.000119542 -0.001992213 7 1 -0.000002258 -0.000002810 -0.000011068 8 1 0.000007015 0.000004383 -0.000001857 9 6 0.000149321 0.000164443 -0.000012719 10 1 -0.000004339 0.000017178 0.000003313 11 6 -0.008157948 -0.000123275 0.001965909 12 1 -0.000007266 -0.000002415 0.000014454 13 1 -0.000002174 0.000002268 0.000002356 14 6 -0.014932721 0.000009517 0.003457841 15 1 -0.000038922 -0.000024251 -0.000014621 16 1 0.000089591 -0.000015503 -0.000021230 ------------------------------------------------------------------- Cartesian Forces: Max 0.014968010 RMS 0.003569505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014700275 RMS 0.001836968 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071976 RMS(Int)= 0.00014014 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441889 0.001599 -0.306549 2 1 0 -1.803487 -0.000003 -1.319946 3 6 0 -1.069559 -1.209938 0.253383 4 1 0 -1.361306 -2.129955 -0.218209 5 1 0 -0.904012 -1.276276 1.311525 6 6 0 -1.081891 1.206302 0.253372 7 1 0 -1.361656 2.128652 -0.220583 8 1 0 -0.894978 1.273381 1.307442 9 6 0 1.441804 0.003365 0.306389 10 1 0 1.804034 0.002232 1.319582 11 6 0 1.080237 1.207643 -0.253339 12 1 0 1.359158 2.130254 0.220614 13 1 0 0.892990 1.274627 -1.307356 14 6 0 1.071122 -1.208888 -0.253247 15 1 0 1.365361 -2.128261 0.218149 16 1 0 0.904956 -1.275603 -1.311271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075977 0.000000 3 C 1.385632 2.116118 0.000000 4 H 2.134905 2.438451 1.074218 0.000000 5 H 2.130831 3.059831 1.073067 1.810517 0.000000 6 C 1.376379 2.109786 2.416272 3.380986 2.704537 7 H 2.130301 2.436182 3.384694 4.258608 3.761692 8 H 2.126385 3.057787 2.703405 3.758692 2.549676 9 C 2.948115 3.629998 2.789599 3.561416 2.854932 10 H 3.630471 4.470047 3.296009 4.114657 2.994689 11 C 2.796157 3.303320 3.274613 4.135447 3.543430 12 H 3.557378 4.112619 4.129966 5.073742 4.232785 13 H 2.841456 2.982587 3.529953 4.226023 4.073679 14 C 2.789865 3.295850 2.199816 2.601211 2.520756 15 H 3.562620 4.115436 2.602574 2.761362 2.659211 16 H 2.854539 2.993809 2.520151 2.657187 3.186130 6 7 8 9 10 6 C 0.000000 7 H 1.074073 0.000000 8 H 1.072614 1.812219 0.000000 9 C 2.796231 3.557237 2.841760 0.000000 10 H 3.303809 4.112829 2.983393 1.075998 0.000000 11 C 2.220711 2.610014 2.518300 1.376340 2.109734 12 H 2.610265 2.756353 2.645100 2.130221 2.436005 13 H 2.518074 2.644591 3.167649 2.126376 3.057743 14 C 3.274946 4.130212 3.530292 1.385697 2.116073 15 H 4.136375 5.074487 4.226921 2.134821 2.438154 16 H 3.543377 4.232739 4.073664 2.130912 3.059835 11 12 13 14 15 11 C 0.000000 12 H 1.074075 0.000000 13 H 1.072614 1.812209 0.000000 14 C 2.416548 3.384875 2.703835 0.000000 15 H 3.381102 4.258520 3.758982 1.074261 0.000000 16 H 2.704894 3.762024 2.550261 1.073068 1.810559 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 -1.441889 -0.001602 0.306549 2 1 0 -1.803487 0.000001 1.319946 3 6 0 -1.069553 1.209934 -0.253383 4 1 0 -1.361296 2.129951 0.218209 5 1 0 -0.904006 1.276270 -1.311525 6 6 0 -1.081897 -1.206307 -0.253372 7 1 0 -1.361666 -2.128656 0.220583 8 1 0 -0.894984 -1.273387 -1.307442 9 6 0 1.441804 -0.003382 -0.306389 10 1 0 1.804034 -0.002251 -1.319582 11 6 0 1.080231 -1.207658 0.253339 12 1 0 1.359147 -2.130270 -0.220614 13 1 0 0.892984 -1.274641 1.307356 14 6 0 1.071128 1.208873 0.253247 15 1 0 1.365371 2.128245 -0.218149 16 1 0 0.904962 1.275588 1.311271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5597385 3.6440997 2.3220402 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 227.4951034138 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\Chair TS\redundant_coordinate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 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) = -231.614794807 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 -0.000087668 -0.000322493 0.000030202 2 1 -0.000004012 -0.000002226 -0.000010878 3 6 0.014575674 0.000168186 -0.003549236 4 1 0.000009068 -0.000031933 -0.000010764 5 1 0.000035872 -0.000002570 -0.000005770 6 6 0.008509461 0.000145480 -0.001887814 7 1 -0.000057712 -0.000001767 0.000019333 8 1 -0.000088770 0.000019595 0.000022127 9 6 0.000151572 -0.000385095 -0.000014255 10 1 -0.000005100 0.000001306 0.000003468 11 6 -0.008533948 0.000141135 0.001861658 12 1 0.000048125 -0.000001317 -0.000015947 13 1 0.000093652 0.000017580 -0.000021653 14 6 -0.014540978 0.000276178 0.003558916 15 1 -0.000098431 -0.000022926 0.000017857 16 1 -0.000006805 0.000000866 0.000002756 ------------------------------------------------------------------- Cartesian Forces: Max 0.014575674 RMS 0.003541097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014609549 RMS 0.001832926 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 --- -0.04925 0.00788 0.01516 0.01782 0.02379 Eigenvalues --- 0.02415 0.03569 0.04683 0.06009 0.06111 Eigenvalues --- 0.06171 0.06351 0.06718 0.07149 0.07310 Eigenvalues --- 0.07927 0.07963 0.08025 0.08276 0.08336 Eigenvalues --- 0.08944 0.09365 0.11153 0.13901 0.15198 Eigenvalues --- 0.15494 0.16908 0.22053 0.36482 0.36485 Eigenvalues --- 0.36697 0.36702 0.36720 0.36720 0.36845 Eigenvalues --- 0.36846 0.36902 0.36902 0.44482 0.47692 Eigenvalues --- 0.49064 0.49435 Eigenvectors required to have negative eigenvalues: R6 R9 A25 A6 A19 1 -0.62353 0.61016 0.11355 0.11341 -0.11124 A12 R2 R12 D1 D38 1 -0.11108 0.09150 0.09150 -0.08880 -0.08868 RFO step: Lambda0=3.671903555D-04 Lambda=-7.62979035D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.03046174 RMS(Int)= 0.00395011 Iteration 2 RMS(Cart)= 0.00546603 RMS(Int)= 0.00019698 Iteration 3 RMS(Cart)= 0.00000616 RMS(Int)= 0.00019695 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03330 0.00001 0.00000 0.00016 0.00016 2.03346 R2 2.61848 -0.00001 0.00000 -0.00380 -0.00379 2.61469 R3 2.60096 -0.00001 0.00000 0.00835 0.00834 2.60930 R4 2.02998 0.00003 0.00000 0.00056 0.00056 2.03054 R5 2.02780 0.00000 0.00000 0.00001 0.00001 2.02781 R6 4.15740 -0.01477 0.00000 -0.17052 -0.17051 3.98689 R7 2.02970 0.00000 0.00000 0.00057 0.00057 2.03027 R8 2.02695 0.00000 0.00000 0.00024 0.00024 2.02719 R9 4.20119 -0.00899 0.00000 -0.23826 -0.23828 3.96291 R10 2.03334 0.00000 0.00000 0.00014 0.00014 2.03348 R11 2.60089 0.00002 0.00000 0.00837 0.00836 2.60925 R12 2.61861 -0.00005 0.00000 -0.00386 -0.00385 2.61475 R13 2.02971 0.00000 0.00000 0.00057 0.00057 2.03027 R14 2.02695 0.00000 0.00000 0.00024 0.00024 2.02719 R15 2.03006 0.00000 0.00000 0.00051 0.00051 2.03057 R16 2.02781 0.00000 0.00000 0.00000 0.00000 2.02781 A1 2.05959 -0.00006 0.00000 0.00255 0.00249 2.06209 A2 2.06279 0.00003 0.00000 0.00299 0.00292 2.06571 A3 2.13014 0.00003 0.00000 -0.01412 -0.01464 2.11549 A4 2.09259 -0.00003 0.00000 -0.00575 -0.00584 2.08675 A5 2.08740 -0.00008 0.00000 -0.00321 -0.00349 2.08390 A6 1.74004 0.00056 0.00000 0.01174 0.01196 1.75200 A7 2.00632 0.00004 0.00000 -0.00442 -0.00454 2.00178 A8 1.73485 -0.00034 0.00000 0.00810 0.00802 1.74287 A9 1.64783 -0.00008 0.00000 0.00899 0.00897 1.65680 A10 2.09903 0.00003 0.00000 -0.00791 -0.00829 2.09075 A11 2.09456 0.00009 0.00000 -0.00746 -0.00830 2.08626 A12 1.73344 -0.00059 0.00000 0.02447 0.02466 1.75809 A13 2.01009 -0.00004 0.00000 -0.00739 -0.00783 2.00226 A14 1.72406 0.00038 0.00000 0.00720 0.00719 1.73125 A15 1.62540 0.00008 0.00000 0.02207 0.02213 1.64753 A16 2.06273 0.00005 0.00000 0.00303 0.00297 2.06570 A17 2.05940 -0.00003 0.00000 0.00263 0.00257 2.06197 A18 2.13052 -0.00003 0.00000 -0.01428 -0.01479 2.11572 A19 1.73353 -0.00060 0.00000 0.02443 0.02461 1.75814 A20 1.72434 0.00037 0.00000 0.00713 0.00711 1.73144 A21 1.62516 0.00008 0.00000 0.02214 0.02219 1.64736 A22 2.09896 0.00003 0.00000 -0.00790 -0.00828 2.09068 A23 2.09461 0.00008 0.00000 -0.00746 -0.00830 2.08631 A24 2.01007 -0.00004 0.00000 -0.00738 -0.00782 2.00225 A25 1.73975 0.00062 0.00000 0.01190 0.01212 1.75187 A26 1.73635 -0.00044 0.00000 0.00754 0.00746 1.74381 A27 1.64718 -0.00006 0.00000 0.00919 0.00917 1.65635 A28 2.09230 -0.00001 0.00000 -0.00565 -0.00574 2.08656 A29 2.08743 -0.00010 0.00000 -0.00324 -0.00353 2.08390 A30 2.00633 0.00004 0.00000 -0.00441 -0.00453 2.00180 D1 -0.25785 -0.00015 0.00000 -0.01845 -0.01842 -0.27627 D2 -2.91792 0.00002 0.00000 0.01388 0.01388 -2.90403 D3 1.60651 -0.00021 0.00000 -0.00304 -0.00305 1.60346 D4 -3.13098 -0.00016 0.00000 0.01780 0.01774 -3.11324 D5 0.49214 0.00001 0.00000 0.05013 0.05005 0.54218 D6 -1.26662 -0.00022 0.00000 0.03321 0.03311 -1.23351 D7 0.23734 -0.00015 0.00000 0.03153 0.03142 0.26876 D8 2.94115 0.00002 0.00000 -0.02964 -0.02951 2.91164 D9 -1.61192 -0.00023 0.00000 0.00951 0.00951 -1.60240 D10 3.11000 -0.00016 0.00000 -0.00485 -0.00489 3.10512 D11 -0.46937 0.00002 0.00000 -0.06602 -0.06582 -0.53519 D12 1.26075 -0.00023 0.00000 -0.02687 -0.02679 1.23395 D13 0.95915 -0.00005 0.00000 0.00507 0.00490 0.96404 D14 3.10143 0.00000 0.00000 0.00509 0.00502 3.10646 D15 -1.15337 -0.00005 0.00000 0.00389 0.00377 -1.14960 D16 3.10137 -0.00001 0.00000 0.00508 0.00502 3.10639 D17 -1.03953 0.00003 0.00000 0.00511 0.00514 -1.03438 D18 0.98885 -0.00002 0.00000 0.00390 0.00389 0.99274 D19 -1.15355 -0.00005 0.00000 0.00391 0.00380 -1.14975 D20 0.98874 -0.00001 0.00000 0.00393 0.00392 0.99266 D21 3.01712 -0.00006 0.00000 0.00273 0.00267 3.01979 D22 -0.96044 -0.00005 0.00000 -0.00173 -0.00171 -0.96215 D23 -3.10427 -0.00002 0.00000 -0.00260 -0.00262 -3.10688 D24 1.15319 -0.00005 0.00000 -0.00043 -0.00030 1.15289 D25 -3.10424 -0.00002 0.00000 -0.00262 -0.00263 -3.10687 D26 1.03512 0.00001 0.00000 -0.00348 -0.00354 1.03158 D27 -0.99061 -0.00001 0.00000 -0.00132 -0.00122 -0.99183 D28 1.15318 -0.00005 0.00000 -0.00043 -0.00030 1.15288 D29 -0.99064 -0.00001 0.00000 -0.00130 -0.00121 -0.99185 D30 -3.01637 -0.00004 0.00000 0.00087 0.00111 -3.01526 D31 -1.61258 -0.00022 0.00000 0.00966 0.00966 -1.60292 D32 0.23704 -0.00015 0.00000 0.03156 0.03145 0.26849 D33 2.94070 0.00003 0.00000 -0.02954 -0.02941 2.91129 D34 1.26061 -0.00023 0.00000 -0.02689 -0.02681 1.23381 D35 3.11024 -0.00017 0.00000 -0.00499 -0.00503 3.10521 D36 -0.46929 0.00001 0.00000 -0.06609 -0.06589 -0.53517 D37 1.60740 -0.00025 0.00000 -0.00330 -0.00331 1.60408 D38 -0.25848 -0.00013 0.00000 -0.01817 -0.01815 -0.27663 D39 -2.91796 0.00003 0.00000 0.01393 0.01394 -2.90403 D40 -1.26629 -0.00025 0.00000 0.03312 0.03302 -1.23327 D41 -3.13217 -0.00012 0.00000 0.01825 0.01819 -3.11398 D42 0.49154 0.00003 0.00000 0.05035 0.05027 0.54181 Item Value Threshold Converged? Maximum Force 0.014768 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.116677 0.001800 NO RMS Displacement 0.034670 0.001200 NO Predicted change in Energy=-3.562721D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414887 -0.000055 -0.311436 2 1 0 -1.781395 -0.002501 -1.323153 3 6 0 -1.025353 -1.205667 0.244626 4 1 0 -1.325148 -2.126072 -0.221813 5 1 0 -0.867573 -1.270593 1.304046 6 6 0 -1.021346 1.202829 0.240613 7 1 0 -1.309034 2.125256 -0.229111 8 1 0 -0.856481 1.270411 1.298455 9 6 0 1.414893 0.001746 0.311327 10 1 0 1.781880 -0.000214 1.322883 11 6 0 1.019776 1.204135 -0.240610 12 1 0 1.306493 2.126871 0.229107 13 1 0 0.854638 1.271590 -1.298415 14 6 0 1.026931 -1.204518 -0.244507 15 1 0 1.328743 -2.124352 0.221791 16 1 0 0.868745 -1.269735 -1.303847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076060 0.000000 3 C 1.383634 2.115925 0.000000 4 H 2.129797 2.435296 1.074517 0.000000 5 H 2.126875 3.057008 1.073070 1.808166 0.000000 6 C 1.380782 2.115622 2.408502 3.374568 2.696729 7 H 2.129537 2.438730 3.376382 4.251365 3.751966 8 H 2.125476 3.057547 2.696300 3.750594 2.541034 9 C 2.897498 3.589959 2.723435 3.509939 2.795351 10 H 3.590309 4.438293 3.239802 4.069273 2.938336 11 C 2.717107 3.236422 3.197679 4.072996 3.474524 12 H 3.495985 4.059408 4.067378 5.021592 4.174304 13 H 2.782436 2.927899 3.471620 4.177876 4.025109 14 C 2.723544 3.239602 2.109769 2.526273 2.447759 15 H 3.510624 4.069652 2.527108 2.690711 2.593065 16 H 2.794986 2.937601 2.447342 2.591772 3.133035 6 7 8 9 10 6 C 0.000000 7 H 1.074373 0.000000 8 H 1.072743 1.808043 0.000000 9 C 2.717143 3.495876 2.782638 0.000000 10 H 3.236773 4.059564 2.928486 1.076071 0.000000 11 C 2.097083 2.504386 2.427643 1.380758 2.115601 12 H 2.504561 2.655362 2.560368 2.129476 2.438612 13 H 2.427479 2.560007 3.109929 2.125478 3.057526 14 C 3.197828 4.067477 3.471779 1.383669 2.115894 15 H 4.073501 5.021987 4.178376 2.129726 2.435098 16 H 3.474388 4.174176 4.025012 2.126906 3.056994 11 12 13 14 15 11 C 0.000000 12 H 1.074375 0.000000 13 H 1.072741 1.808038 0.000000 14 C 2.408667 3.376480 2.696576 0.000000 15 H 3.374626 4.251288 3.750763 1.074532 0.000000 16 H 2.696908 3.752133 2.541370 1.073070 1.808187 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 -1.419193 -0.000353 0.291283 2 1 0 -1.800053 0.002032 1.297686 3 6 0 -1.021980 1.205323 -0.259180 4 1 0 -1.328521 2.125679 0.202950 5 1 0 -0.849159 1.270277 -1.316249 6 6 0 -1.017654 -1.203172 -0.255116 7 1 0 -1.311849 -2.125647 0.210468 8 1 0 -0.837751 -1.270724 -1.310506 9 6 0 1.419157 -0.001709 -0.291174 10 1 0 1.800492 0.000312 -1.297409 11 6 0 1.016418 -1.204162 0.255085 12 1 0 1.309931 -2.126851 -0.210508 13 1 0 0.836265 -1.271647 1.310435 14 6 0 1.023142 1.204492 0.259089 15 1 0 1.331411 2.124375 -0.202868 16 1 0 0.849896 1.269679 1.316073 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923469 3.8751925 2.4176049 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 230.3014438956 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\Chair TS\redundant_coordinate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000002 0.006370 -0.000076 Ang= -0.73 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) = -231.618222134 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0018 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 -0.003049701 -0.002477643 -0.000656043 2 1 0.000126395 0.000185391 0.000085880 3 6 0.006589498 -0.000312922 -0.001865300 4 1 -0.000052018 -0.000457792 0.000155638 5 1 -0.000465290 -0.000298987 0.000246825 6 6 0.007880046 0.002722971 -0.000607427 7 1 -0.000941497 0.000361613 0.000324759 8 1 -0.001509929 0.000258298 0.000630675 9 6 0.003090739 -0.002511462 0.000665534 10 1 -0.000133767 0.000189017 -0.000089020 11 6 -0.007899114 0.002715273 0.000596906 12 1 0.000933454 0.000364010 -0.000323507 13 1 0.001514460 0.000258142 -0.000631743 14 6 -0.006565908 -0.000235811 0.001863769 15 1 -0.000004338 -0.000460630 -0.000146865 16 1 0.000486970 -0.000299468 -0.000250081 ------------------------------------------------------------------- Cartesian Forces: Max 0.007899114 RMS 0.002393116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005239595 RMS 0.000961974 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 --- -0.05042 0.00814 0.01465 0.01853 0.02390 Eigenvalues --- 0.02437 0.03565 0.04623 0.06028 0.06143 Eigenvalues --- 0.06248 0.06313 0.06872 0.07188 0.07286 Eigenvalues --- 0.07857 0.07964 0.08043 0.08336 0.08479 Eigenvalues --- 0.09069 0.09377 0.11299 0.14133 0.15005 Eigenvalues --- 0.15341 0.16919 0.22065 0.36482 0.36485 Eigenvalues --- 0.36697 0.36703 0.36720 0.36722 0.36845 Eigenvalues --- 0.36846 0.36902 0.36904 0.44349 0.47578 Eigenvalues --- 0.49060 0.49521 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A12 A25 1 -0.63314 0.59811 0.11384 0.11371 -0.10909 A6 R11 R3 R12 R2 1 -0.10897 0.09056 0.09056 -0.08976 -0.08976 RFO step: Lambda0=3.115177686D-07 Lambda=-2.22445294D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02454116 RMS(Int)= 0.00049023 Iteration 2 RMS(Cart)= 0.00036141 RMS(Int)= 0.00034987 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00034987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03346 -0.00012 0.00000 -0.00054 -0.00054 2.03292 R2 2.61469 0.00116 0.00000 0.00819 0.00820 2.62289 R3 2.60930 0.00371 0.00000 0.01494 0.01492 2.62422 R4 2.03054 0.00034 0.00000 0.00226 0.00226 2.03280 R5 2.02781 0.00019 0.00000 0.00125 0.00125 2.02906 R6 3.98689 -0.00524 0.00000 -0.18404 -0.18399 3.80289 R7 2.03027 0.00042 0.00000 0.00262 0.00262 2.03289 R8 2.02719 0.00041 0.00000 0.00210 0.00210 2.02929 R9 3.96291 -0.00350 0.00000 -0.15672 -0.15677 3.80615 R10 2.03348 -0.00013 0.00000 -0.00056 -0.00056 2.03292 R11 2.60925 0.00373 0.00000 0.01498 0.01496 2.62421 R12 2.61475 0.00114 0.00000 0.00813 0.00815 2.62291 R13 2.03027 0.00042 0.00000 0.00261 0.00261 2.03289 R14 2.02719 0.00041 0.00000 0.00210 0.00210 2.02929 R15 2.03057 0.00033 0.00000 0.00223 0.00223 2.03280 R16 2.02781 0.00019 0.00000 0.00125 0.00125 2.02906 A1 2.06209 0.00009 0.00000 0.00112 0.00100 2.06309 A2 2.06571 -0.00030 0.00000 -0.00347 -0.00356 2.06216 A3 2.11549 0.00014 0.00000 -0.01025 -0.01110 2.10440 A4 2.08675 0.00010 0.00000 -0.00507 -0.00541 2.08134 A5 2.08390 -0.00010 0.00000 -0.00770 -0.00851 2.07540 A6 1.75200 0.00042 0.00000 0.02535 0.02555 1.77755 A7 2.00178 -0.00019 0.00000 -0.01279 -0.01313 1.98865 A8 1.74287 -0.00011 0.00000 0.00657 0.00647 1.74934 A9 1.65680 0.00005 0.00000 0.01924 0.01927 1.67607 A10 2.09075 -0.00002 0.00000 -0.00967 -0.01033 2.08041 A11 2.08626 -0.00033 0.00000 -0.01174 -0.01294 2.07332 A12 1.75809 -0.00033 0.00000 0.01868 0.01882 1.77691 A13 2.00226 -0.00028 0.00000 -0.01389 -0.01500 1.98726 A14 1.73125 0.00060 0.00000 0.02105 0.02106 1.75230 A15 1.64753 0.00107 0.00000 0.03426 0.03438 1.68191 A16 2.06570 -0.00029 0.00000 -0.00345 -0.00354 2.06216 A17 2.06197 0.00011 0.00000 0.00124 0.00111 2.06308 A18 2.11572 0.00011 0.00000 -0.01045 -0.01129 2.10443 A19 1.75814 -0.00034 0.00000 0.01863 0.01877 1.77692 A20 1.73144 0.00059 0.00000 0.02090 0.02091 1.75235 A21 1.64736 0.00108 0.00000 0.03438 0.03450 1.68186 A22 2.09068 -0.00001 0.00000 -0.00963 -0.01029 2.08039 A23 2.08631 -0.00033 0.00000 -0.01177 -0.01297 2.07334 A24 2.00225 -0.00028 0.00000 -0.01388 -0.01498 1.98726 A25 1.75187 0.00045 0.00000 0.02551 0.02571 1.77759 A26 1.74381 -0.00017 0.00000 0.00573 0.00563 1.74943 A27 1.65635 0.00007 0.00000 0.01959 0.01962 1.67596 A28 2.08656 0.00012 0.00000 -0.00492 -0.00524 2.08132 A29 2.08390 -0.00011 0.00000 -0.00771 -0.00852 2.07538 A30 2.00180 -0.00019 0.00000 -0.01280 -0.01313 1.98867 D1 -0.27627 -0.00023 0.00000 -0.03181 -0.03175 -0.30802 D2 -2.90403 0.00024 0.00000 0.02687 0.02673 -2.87730 D3 1.60346 -0.00005 0.00000 -0.00919 -0.00919 1.59428 D4 -3.11324 0.00008 0.00000 0.01556 0.01558 -3.09766 D5 0.54218 0.00055 0.00000 0.07424 0.07406 0.61625 D6 -1.23351 0.00026 0.00000 0.03818 0.03814 -1.19536 D7 0.26876 0.00069 0.00000 0.04162 0.04133 0.31008 D8 2.91164 -0.00078 0.00000 -0.04119 -0.04093 2.87071 D9 -1.60240 0.00019 0.00000 0.00746 0.00739 -1.59501 D10 3.10512 0.00045 0.00000 -0.00507 -0.00521 3.09991 D11 -0.53519 -0.00102 0.00000 -0.08789 -0.08746 -0.62265 D12 1.23395 -0.00006 0.00000 -0.03924 -0.03914 1.19481 D13 0.96404 -0.00016 0.00000 -0.00499 -0.00510 0.95894 D14 3.10646 0.00005 0.00000 -0.00005 -0.00006 3.10640 D15 -1.14960 -0.00016 0.00000 -0.00757 -0.00777 -1.15737 D16 3.10639 0.00005 0.00000 -0.00002 -0.00002 3.10637 D17 -1.03438 0.00026 0.00000 0.00493 0.00502 -1.02936 D18 0.99274 0.00005 0.00000 -0.00259 -0.00268 0.99006 D19 -1.14975 -0.00016 0.00000 -0.00747 -0.00766 -1.15741 D20 0.99266 0.00006 0.00000 -0.00253 -0.00261 0.99005 D21 3.01979 -0.00016 0.00000 -0.01005 -0.01032 3.00947 D22 -0.96215 0.00019 0.00000 0.00412 0.00427 -0.95788 D23 -3.10688 0.00011 0.00000 0.00160 0.00171 -3.10517 D24 1.15289 0.00006 0.00000 0.00493 0.00505 1.15794 D25 -3.10687 0.00011 0.00000 0.00158 0.00170 -3.10517 D26 1.03158 0.00003 0.00000 -0.00094 -0.00086 1.03072 D27 -0.99183 -0.00001 0.00000 0.00239 0.00248 -0.98935 D28 1.15288 0.00007 0.00000 0.00493 0.00505 1.15794 D29 -0.99185 -0.00001 0.00000 0.00241 0.00250 -0.98935 D30 -3.01526 -0.00006 0.00000 0.00574 0.00583 -3.00942 D31 -1.60292 0.00020 0.00000 0.00779 0.00772 -1.59520 D32 0.26849 0.00069 0.00000 0.04176 0.04146 0.30995 D33 2.91129 -0.00078 0.00000 -0.04098 -0.04072 2.87057 D34 1.23381 -0.00005 0.00000 -0.03918 -0.03909 1.19472 D35 3.10521 0.00044 0.00000 -0.00522 -0.00535 3.09987 D36 -0.53517 -0.00103 0.00000 -0.08795 -0.08752 -0.62270 D37 1.60408 -0.00008 0.00000 -0.00964 -0.00963 1.59445 D38 -0.27663 -0.00021 0.00000 -0.03140 -0.03135 -0.30798 D39 -2.90403 0.00025 0.00000 0.02693 0.02679 -2.87724 D40 -1.23327 0.00024 0.00000 0.03802 0.03798 -1.19528 D41 -3.11398 0.00011 0.00000 0.01626 0.01627 -3.09771 D42 0.54181 0.00057 0.00000 0.07459 0.07441 0.61622 Item Value Threshold Converged? Maximum Force 0.005240 0.000450 NO RMS Force 0.000962 0.000300 NO Maximum Displacement 0.089470 0.001800 NO RMS Displacement 0.024516 0.001200 NO Predicted change in Energy=-1.228732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401132 -0.001322 -0.310548 2 1 0 -1.771332 -0.001349 -1.320617 3 6 0 -0.978008 -1.206266 0.233099 4 1 0 -1.283965 -2.127943 -0.229565 5 1 0 -0.840919 -1.276650 1.295713 6 6 0 -0.980458 1.205297 0.233075 7 1 0 -1.290681 2.125749 -0.229292 8 1 0 -0.849868 1.275855 1.296622 9 6 0 1.401254 0.000535 0.310510 10 1 0 1.771619 0.001025 1.320518 11 6 0 0.978975 1.206595 -0.233105 12 1 0 1.288027 2.127446 0.229253 13 1 0 0.848239 1.276989 -1.296644 14 6 0 0.979663 -1.204997 -0.233045 15 1 0 1.286914 -2.126240 0.229625 16 1 0 0.842554 -1.275591 -1.295642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075773 0.000000 3 C 1.387975 2.120194 0.000000 4 H 2.131385 2.439329 1.075711 0.000000 5 H 2.126117 3.055691 1.073731 1.802072 0.000000 6 C 1.388676 2.120243 2.411564 3.378851 2.703467 7 H 2.131487 2.438557 3.378446 4.253697 3.755562 8 H 2.125575 3.054552 2.703411 3.755466 2.552521 9 C 2.870380 3.567335 2.668942 3.468789 2.762094 10 H 3.567455 4.419061 3.193819 4.033838 2.908337 11 C 2.670200 3.194682 3.141500 4.029894 3.437412 12 H 3.471976 4.036526 4.030951 4.993395 4.154229 13 H 2.768779 2.914940 3.441198 4.156743 4.011813 14 C 2.668900 3.193675 2.012403 2.444555 2.378393 15 H 3.468812 4.033768 2.444634 2.611566 2.527058 16 H 2.761938 2.908044 2.378298 2.526877 3.090179 6 7 8 9 10 6 C 0.000000 7 H 1.075757 0.000000 8 H 1.073856 1.801402 0.000000 9 C 2.670206 3.471949 2.768828 0.000000 10 H 3.194798 4.036589 2.915126 1.075773 0.000000 11 C 2.014126 2.448713 2.385273 1.388674 2.120243 12 H 2.448755 2.619161 2.536746 2.131472 2.438522 13 H 2.385228 2.536654 3.099774 2.125583 3.054546 14 C 3.141474 4.030924 3.441176 1.387984 2.120198 15 H 4.029904 4.993397 4.156750 2.131382 2.439312 16 H 3.437318 4.154144 4.011733 2.126115 3.055683 11 12 13 14 15 11 C 0.000000 12 H 1.075758 0.000000 13 H 1.073853 1.801403 0.000000 14 C 2.411592 3.378459 2.703474 0.000000 15 H 3.378866 4.253687 3.755516 1.075711 0.000000 16 H 2.703486 3.755584 2.552586 1.073730 1.802082 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 -1.408414 0.000137 0.275908 2 1 0 -1.803402 -0.000161 1.276544 3 6 0 -0.972999 1.205437 -0.257141 4 1 0 -1.291021 2.126854 0.197841 5 1 0 -0.809813 1.275955 -1.316053 6 6 0 -0.973482 -1.206127 -0.257180 7 1 0 -1.294257 -2.126843 0.197397 8 1 0 -0.816654 -1.276556 -1.317185 9 6 0 1.408432 0.000578 -0.275875 10 1 0 1.803584 0.000412 -1.276445 11 6 0 0.973864 -1.205837 0.257164 12 1 0 1.294972 -2.126426 -0.197437 13 1 0 0.817006 -1.276361 1.317156 14 6 0 0.972586 1.205755 0.257123 15 1 0 1.290398 2.127258 -0.197830 16 1 0 0.809265 1.276214 1.316017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5942631 4.0605315 2.4817278 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 232.1137699225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\Chair TS\redundant_coordinate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000005 0.005143 -0.000324 Ang= -0.59 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) = -231.619264849 A.U. after 12 cycles NFock= 12 Conv=0.22D-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 -0.002023183 0.000186032 -0.000858874 2 1 0.000055373 -0.000075001 -0.000138362 3 6 0.000478029 -0.000272442 0.000698802 4 1 -0.000687642 0.000075480 0.000078535 5 1 -0.000873525 -0.000213195 0.000449230 6 6 0.000586234 0.000129611 0.000488163 7 1 -0.000496931 -0.000076102 -0.000044245 8 1 -0.000285099 0.000244460 0.000351327 9 6 0.002025939 0.000179450 0.000860467 10 1 -0.000059542 -0.000074833 0.000139994 11 6 -0.000588615 0.000127086 -0.000487327 12 1 0.000495850 -0.000075062 0.000043037 13 1 0.000285652 0.000244397 -0.000352613 14 6 -0.000474744 -0.000260581 -0.000699412 15 1 0.000683578 0.000075518 -0.000078742 16 1 0.000878628 -0.000214819 -0.000449981 ------------------------------------------------------------------- Cartesian Forces: Max 0.002025939 RMS 0.000588157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002178567 RMS 0.000408791 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 --- -0.05012 0.00833 0.01448 0.01981 0.02404 Eigenvalues --- 0.02484 0.03556 0.04533 0.06019 0.06163 Eigenvalues --- 0.06222 0.06394 0.07051 0.07095 0.07282 Eigenvalues --- 0.07750 0.08007 0.08019 0.08448 0.08551 Eigenvalues --- 0.09237 0.09556 0.11500 0.14479 0.14767 Eigenvalues --- 0.15127 0.16977 0.22075 0.36482 0.36485 Eigenvalues --- 0.36697 0.36703 0.36720 0.36722 0.36845 Eigenvalues --- 0.36849 0.36902 0.36905 0.44275 0.47526 Eigenvalues --- 0.49056 0.49493 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A12 A25 1 0.64337 -0.58908 -0.11460 -0.11447 0.10657 A6 R11 R3 R12 R2 1 0.10643 -0.09122 -0.09122 0.08945 0.08943 RFO step: Lambda0=3.873166701D-06 Lambda=-1.25036683D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00591895 RMS(Int)= 0.00001274 Iteration 2 RMS(Cart)= 0.00000946 RMS(Int)= 0.00000876 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03292 0.00011 0.00000 0.00030 0.00030 2.03321 R2 2.62289 0.00087 0.00000 0.00199 0.00199 2.62488 R3 2.62422 0.00073 0.00000 0.00044 0.00044 2.62465 R4 2.03280 0.00010 0.00000 0.00018 0.00018 2.03298 R5 2.02906 0.00035 0.00000 0.00090 0.00090 2.02996 R6 3.80289 0.00218 0.00000 0.01423 0.01422 3.81712 R7 2.03289 0.00010 0.00000 0.00017 0.00017 2.03305 R8 2.02929 0.00033 0.00000 0.00081 0.00081 2.03010 R9 3.80615 0.00122 0.00000 0.02090 0.02090 3.82705 R10 2.03292 0.00011 0.00000 0.00030 0.00030 2.03321 R11 2.62421 0.00074 0.00000 0.00044 0.00044 2.62466 R12 2.62291 0.00086 0.00000 0.00198 0.00198 2.62489 R13 2.03289 0.00010 0.00000 0.00017 0.00017 2.03305 R14 2.02929 0.00033 0.00000 0.00081 0.00081 2.03010 R15 2.03280 0.00010 0.00000 0.00018 0.00018 2.03298 R16 2.02906 0.00035 0.00000 0.00090 0.00090 2.02996 A1 2.06309 0.00012 0.00000 -0.00018 -0.00018 2.06291 A2 2.06216 0.00020 0.00000 0.00060 0.00060 2.06275 A3 2.10440 -0.00038 0.00000 -0.00153 -0.00153 2.10286 A4 2.08134 -0.00040 0.00000 -0.00407 -0.00409 2.07725 A5 2.07540 0.00000 0.00000 -0.00076 -0.00079 2.07461 A6 1.77755 0.00001 0.00000 0.00178 0.00178 1.77933 A7 1.98865 -0.00010 0.00000 -0.00215 -0.00219 1.98645 A8 1.74934 0.00045 0.00000 0.00429 0.00430 1.75365 A9 1.67607 0.00049 0.00000 0.00696 0.00696 1.68303 A10 2.08041 -0.00037 0.00000 -0.00326 -0.00326 2.07715 A11 2.07332 0.00011 0.00000 0.00188 0.00188 2.07520 A12 1.77691 0.00023 0.00000 0.00042 0.00042 1.77733 A13 1.98726 -0.00003 0.00000 -0.00058 -0.00058 1.98668 A14 1.75230 0.00020 0.00000 0.00250 0.00250 1.75480 A15 1.68191 0.00010 0.00000 0.00078 0.00077 1.68268 A16 2.06216 0.00020 0.00000 0.00060 0.00060 2.06276 A17 2.06308 0.00012 0.00000 -0.00017 -0.00017 2.06291 A18 2.10443 -0.00038 0.00000 -0.00155 -0.00155 2.10288 A19 1.77692 0.00023 0.00000 0.00043 0.00043 1.77735 A20 1.75235 0.00020 0.00000 0.00247 0.00247 1.75482 A21 1.68186 0.00010 0.00000 0.00080 0.00080 1.68266 A22 2.08039 -0.00037 0.00000 -0.00326 -0.00326 2.07713 A23 2.07334 0.00011 0.00000 0.00187 0.00187 2.07521 A24 1.98726 -0.00003 0.00000 -0.00058 -0.00059 1.98668 A25 1.77759 0.00001 0.00000 0.00175 0.00175 1.77934 A26 1.74943 0.00044 0.00000 0.00425 0.00425 1.75369 A27 1.67596 0.00050 0.00000 0.00703 0.00703 1.68299 A28 2.08132 -0.00040 0.00000 -0.00407 -0.00409 2.07723 A29 2.07538 0.00000 0.00000 -0.00074 -0.00077 2.07461 A30 1.98867 -0.00010 0.00000 -0.00217 -0.00221 1.98646 D1 -0.30802 -0.00043 0.00000 -0.00679 -0.00678 -0.31480 D2 -2.87730 0.00055 0.00000 0.00710 0.00709 -2.87021 D3 1.59428 -0.00005 0.00000 -0.00207 -0.00207 1.59221 D4 -3.09766 -0.00029 0.00000 -0.00341 -0.00340 -3.10106 D5 0.61625 0.00069 0.00000 0.01048 0.01047 0.62671 D6 -1.19536 0.00010 0.00000 0.00132 0.00131 -1.19405 D7 0.31008 0.00036 0.00000 0.00387 0.00387 0.31396 D8 2.87071 -0.00019 0.00000 0.00005 0.00005 2.87076 D9 -1.59501 0.00012 0.00000 0.00191 0.00191 -1.59311 D10 3.09991 0.00020 0.00000 0.00034 0.00034 3.10025 D11 -0.62265 -0.00035 0.00000 -0.00348 -0.00348 -0.62613 D12 1.19481 -0.00004 0.00000 -0.00163 -0.00163 1.19318 D13 0.95894 0.00033 0.00000 0.00027 0.00027 0.95921 D14 3.10640 0.00006 0.00000 -0.00196 -0.00196 3.10444 D15 -1.15737 0.00017 0.00000 -0.00157 -0.00157 -1.15894 D16 3.10637 0.00006 0.00000 -0.00193 -0.00193 3.10443 D17 -1.02936 -0.00020 0.00000 -0.00416 -0.00417 -1.03353 D18 0.99006 -0.00009 0.00000 -0.00377 -0.00377 0.98629 D19 -1.15741 0.00018 0.00000 -0.00154 -0.00153 -1.15894 D20 0.99005 -0.00009 0.00000 -0.00376 -0.00376 0.98628 D21 3.00947 0.00002 0.00000 -0.00338 -0.00337 3.00610 D22 -0.95788 -0.00031 0.00000 -0.00135 -0.00135 -0.95923 D23 -3.10517 -0.00006 0.00000 0.00111 0.00111 -3.10406 D24 1.15794 -0.00010 0.00000 0.00098 0.00098 1.15893 D25 -3.10517 -0.00006 0.00000 0.00111 0.00111 -3.10406 D26 1.03072 0.00018 0.00000 0.00357 0.00357 1.03429 D27 -0.98935 0.00014 0.00000 0.00344 0.00344 -0.98591 D28 1.15794 -0.00010 0.00000 0.00098 0.00098 1.15892 D29 -0.98935 0.00014 0.00000 0.00344 0.00344 -0.98591 D30 -3.00942 0.00010 0.00000 0.00332 0.00332 -3.00611 D31 -1.59520 0.00012 0.00000 0.00201 0.00201 -1.59319 D32 0.30995 0.00036 0.00000 0.00395 0.00395 0.31390 D33 2.87057 -0.00019 0.00000 0.00013 0.00013 2.87070 D34 1.19472 -0.00004 0.00000 -0.00157 -0.00157 1.19314 D35 3.09987 0.00020 0.00000 0.00037 0.00037 3.10024 D36 -0.62270 -0.00035 0.00000 -0.00345 -0.00346 -0.62615 D37 1.59445 -0.00005 0.00000 -0.00215 -0.00215 1.59230 D38 -0.30798 -0.00043 0.00000 -0.00681 -0.00680 -0.31477 D39 -2.87724 0.00055 0.00000 0.00708 0.00707 -2.87017 D40 -1.19528 0.00009 0.00000 0.00128 0.00128 -1.19401 D41 -3.09771 -0.00029 0.00000 -0.00337 -0.00337 -3.10107 D42 0.61622 0.00069 0.00000 0.01051 0.01050 0.62671 Item Value Threshold Converged? Maximum Force 0.002179 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.020909 0.001800 NO RMS Displacement 0.005920 0.001200 NO Predicted change in Energy=-6.060229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407451 -0.001090 -0.309384 2 1 0 -1.776741 -0.001296 -1.319954 3 6 0 -0.981646 -1.206418 0.234010 4 1 0 -1.292430 -2.126370 -0.229091 5 1 0 -0.851890 -1.278574 1.297908 6 6 0 -0.985744 1.205202 0.234753 7 1 0 -1.299067 2.124370 -0.228284 8 1 0 -0.855524 1.277554 1.298656 9 6 0 1.407566 0.000764 0.309362 10 1 0 1.776935 0.001070 1.319903 11 6 0 0.984259 1.206492 -0.234785 12 1 0 1.296401 2.126071 0.228236 13 1 0 0.853916 1.278668 -1.298684 14 6 0 0.983325 -1.205141 -0.233975 15 1 0 1.295355 -2.124660 0.229149 16 1 0 0.853619 -1.277510 -1.297864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075931 0.000000 3 C 1.389029 2.121155 0.000000 4 H 2.129904 2.437310 1.075808 0.000000 5 H 2.126969 3.056139 1.074207 1.801266 0.000000 6 C 1.388907 2.120950 2.411623 3.377659 2.705062 7 H 2.129766 2.436877 3.377665 4.250746 3.756229 8 H 2.127286 3.056340 2.705456 3.756541 2.556131 9 C 2.882217 3.576938 2.677928 3.479168 2.778322 10 H 3.576996 4.426903 3.201087 4.043066 2.923815 11 C 2.680317 3.203040 3.147489 4.036250 3.449079 12 H 3.482049 4.045588 4.036707 4.999444 4.165448 13 H 2.780337 2.925597 3.448780 4.164746 4.023872 14 C 2.677916 3.201024 2.019931 2.455147 2.391667 15 H 3.479185 4.043040 2.455184 2.628044 2.543378 16 H 2.778269 2.923697 2.391629 2.543298 3.105929 6 7 8 9 10 6 C 0.000000 7 H 1.075846 0.000000 8 H 1.074282 1.801492 0.000000 9 C 2.680331 3.482044 2.780372 0.000000 10 H 3.203105 4.045625 2.925697 1.075931 0.000000 11 C 2.025186 2.460919 2.396099 1.388908 2.120951 12 H 2.460940 2.635312 2.548834 2.129758 2.436858 13 H 2.396074 2.548785 3.109398 2.127294 3.056341 14 C 3.147490 4.036706 3.448782 1.389030 2.121156 15 H 4.036264 4.999453 4.164756 2.129895 2.437292 16 H 3.449062 4.165435 4.023858 2.126974 3.056139 11 12 13 14 15 11 C 0.000000 12 H 1.075846 0.000000 13 H 1.074281 1.801491 0.000000 14 C 2.411634 3.377666 2.705487 0.000000 15 H 3.377660 4.250731 3.756565 1.075807 0.000000 16 H 2.705082 3.756248 2.556178 1.074207 1.801267 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 -1.414149 0.000134 0.277430 2 1 0 -1.806228 0.000087 1.279379 3 6 0 -0.976930 1.205745 -0.256184 4 1 0 -1.298717 2.125490 0.199760 5 1 0 -0.823163 1.277999 -1.316871 6 6 0 -0.979447 -1.205877 -0.257017 7 1 0 -1.302579 -2.125254 0.198808 8 1 0 -0.825122 -1.278131 -1.317698 9 6 0 1.414158 0.000113 -0.277414 10 1 0 1.806315 0.000060 -1.279332 11 6 0 0.979420 -1.205897 0.257009 12 1 0 1.302562 -2.125267 -0.198824 13 1 0 0.825065 -1.278171 1.317685 14 6 0 0.976940 1.205736 0.256176 15 1 0 1.298782 2.125462 -0.199765 16 1 0 0.823130 1.278006 1.316855 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930829 4.0262655 2.4693207 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 231.7089598851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\Chair TS\redundant_coordinate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000737 0.000084 Ang= 0.08 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) = -231.619320182 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 0.000353506 0.000702877 -0.000303526 2 1 0.000038494 -0.000004506 0.000039428 3 6 0.000643190 -0.000559330 0.000255522 4 1 -0.000174214 -0.000109119 0.000000674 5 1 -0.000035372 -0.000003017 0.000054809 6 6 -0.000347744 -0.000099872 0.000030401 7 1 0.000023544 0.000103948 -0.000039713 8 1 0.000194375 -0.000031101 -0.000077128 9 6 -0.000353671 0.000702277 0.000302764 10 1 -0.000040634 -0.000004503 -0.000038874 11 6 0.000348723 -0.000099610 -0.000029312 12 1 -0.000024541 0.000104499 0.000039193 13 1 -0.000193629 -0.000032108 0.000076889 14 6 -0.000641523 -0.000557372 -0.000255331 15 1 0.000172326 -0.000110171 -0.000000696 16 1 0.000037171 -0.000002894 -0.000055101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702877 RMS 0.000269207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000667221 RMS 0.000139057 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 --- -0.05514 0.00821 0.01379 0.02004 0.02405 Eigenvalues --- 0.02455 0.03561 0.04530 0.06034 0.06092 Eigenvalues --- 0.06231 0.06328 0.07045 0.07097 0.07332 Eigenvalues --- 0.07723 0.07999 0.08007 0.08241 0.08506 Eigenvalues --- 0.09251 0.10710 0.11521 0.14746 0.15108 Eigenvalues --- 0.15149 0.16975 0.22075 0.36483 0.36489 Eigenvalues --- 0.36697 0.36702 0.36719 0.36720 0.36840 Eigenvalues --- 0.36845 0.36902 0.36922 0.44312 0.47496 Eigenvalues --- 0.49058 0.49478 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A12 A25 1 -0.64110 0.57417 0.11250 0.11236 -0.10485 A6 R2 R12 D4 D41 1 -0.10479 -0.09748 -0.09748 0.09674 0.09658 RFO step: Lambda0=2.438685152D-06 Lambda=-7.56792238D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00159570 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03321 -0.00005 0.00000 -0.00012 -0.00012 2.03309 R2 2.62488 0.00067 0.00000 0.00060 0.00060 2.62548 R3 2.62465 -0.00012 0.00000 0.00067 0.00067 2.62532 R4 2.03298 0.00014 0.00000 0.00037 0.00037 2.03335 R5 2.02996 0.00005 0.00000 0.00012 0.00012 2.03008 R6 3.81712 -0.00043 0.00000 0.00093 0.00093 3.81804 R7 2.03305 0.00010 0.00000 0.00028 0.00028 2.03333 R8 2.03010 -0.00005 0.00000 -0.00008 -0.00008 2.03002 R9 3.82705 -0.00026 0.00000 -0.00882 -0.00882 3.81823 R10 2.03321 -0.00005 0.00000 -0.00012 -0.00012 2.03309 R11 2.62466 -0.00012 0.00000 0.00067 0.00067 2.62532 R12 2.62489 0.00067 0.00000 0.00060 0.00060 2.62548 R13 2.03305 0.00010 0.00000 0.00028 0.00028 2.03334 R14 2.03010 -0.00005 0.00000 -0.00008 -0.00008 2.03002 R15 2.03298 0.00014 0.00000 0.00037 0.00037 2.03336 R16 2.02996 0.00005 0.00000 0.00012 0.00012 2.03008 A1 2.06291 -0.00007 0.00000 -0.00032 -0.00032 2.06259 A2 2.06275 -0.00003 0.00000 -0.00020 -0.00020 2.06256 A3 2.10286 0.00013 0.00000 0.00075 0.00075 2.10362 A4 2.07725 0.00005 0.00000 -0.00027 -0.00026 2.07698 A5 2.07461 -0.00006 0.00000 0.00023 0.00023 2.07484 A6 1.77933 -0.00013 0.00000 -0.00162 -0.00162 1.77771 A7 1.98645 -0.00003 0.00000 -0.00018 -0.00018 1.98627 A8 1.75365 0.00006 0.00000 0.00155 0.00155 1.75519 A9 1.68303 0.00014 0.00000 0.00056 0.00056 1.68359 A10 2.07715 0.00006 0.00000 0.00000 0.00000 2.07715 A11 2.07520 0.00001 0.00000 -0.00002 -0.00002 2.07518 A12 1.77733 -0.00004 0.00000 0.00027 0.00027 1.77761 A13 1.98668 0.00001 0.00000 -0.00019 -0.00019 1.98649 A14 1.75480 -0.00002 0.00000 -0.00009 -0.00009 1.75471 A15 1.68268 -0.00010 0.00000 0.00018 0.00018 1.68286 A16 2.06276 -0.00003 0.00000 -0.00020 -0.00020 2.06256 A17 2.06291 -0.00007 0.00000 -0.00032 -0.00032 2.06259 A18 2.10288 0.00013 0.00000 0.00074 0.00074 2.10362 A19 1.77735 -0.00004 0.00000 0.00027 0.00027 1.77761 A20 1.75482 -0.00002 0.00000 -0.00010 -0.00010 1.75472 A21 1.68266 -0.00010 0.00000 0.00019 0.00019 1.68285 A22 2.07713 0.00006 0.00000 0.00001 0.00001 2.07714 A23 2.07521 0.00001 0.00000 -0.00003 -0.00003 2.07519 A24 1.98668 0.00001 0.00000 -0.00019 -0.00019 1.98649 A25 1.77934 -0.00013 0.00000 -0.00163 -0.00163 1.77771 A26 1.75369 0.00006 0.00000 0.00152 0.00152 1.75521 A27 1.68299 0.00014 0.00000 0.00059 0.00059 1.68358 A28 2.07723 0.00005 0.00000 -0.00026 -0.00026 2.07698 A29 2.07461 -0.00006 0.00000 0.00023 0.00023 2.07485 A30 1.98646 -0.00003 0.00000 -0.00018 -0.00018 1.98627 D1 -0.31480 -0.00006 0.00000 -0.00049 -0.00049 -0.31529 D2 -2.87021 0.00002 0.00000 -0.00004 -0.00004 -2.87025 D3 1.59221 -0.00005 0.00000 0.00021 0.00021 1.59242 D4 -3.10106 -0.00017 0.00000 -0.00118 -0.00118 -3.10224 D5 0.62671 -0.00009 0.00000 -0.00073 -0.00073 0.62598 D6 -1.19405 -0.00016 0.00000 -0.00048 -0.00048 -1.19453 D7 0.31396 -0.00008 0.00000 0.00088 0.00088 0.31484 D8 2.87076 0.00008 0.00000 0.00043 0.00043 2.87120 D9 -1.59311 -0.00006 0.00000 0.00081 0.00081 -1.59230 D10 3.10025 0.00003 0.00000 0.00155 0.00155 3.10179 D11 -0.62613 0.00019 0.00000 0.00110 0.00110 -0.62503 D12 1.19318 0.00005 0.00000 0.00148 0.00148 1.19466 D13 0.95921 -0.00009 0.00000 -0.00046 -0.00046 0.95875 D14 3.10444 -0.00006 0.00000 -0.00075 -0.00075 3.10368 D15 -1.15894 -0.00004 0.00000 -0.00046 -0.00046 -1.15940 D16 3.10443 -0.00006 0.00000 -0.00075 -0.00075 3.10368 D17 -1.03353 -0.00004 0.00000 -0.00105 -0.00105 -1.03457 D18 0.98629 -0.00002 0.00000 -0.00076 -0.00076 0.98553 D19 -1.15894 -0.00004 0.00000 -0.00046 -0.00046 -1.15940 D20 0.98628 -0.00002 0.00000 -0.00075 -0.00075 0.98553 D21 3.00610 0.00001 0.00000 -0.00046 -0.00046 3.00563 D22 -0.95923 0.00006 0.00000 0.00009 0.00009 -0.95914 D23 -3.10406 0.00002 0.00000 0.00002 0.00002 -3.10404 D24 1.15893 0.00003 0.00000 0.00019 0.00019 1.15912 D25 -3.10406 0.00002 0.00000 0.00003 0.00003 -3.10404 D26 1.03429 -0.00003 0.00000 -0.00004 -0.00004 1.03425 D27 -0.98591 -0.00001 0.00000 0.00013 0.00013 -0.98578 D28 1.15892 0.00004 0.00000 0.00019 0.00019 1.15911 D29 -0.98591 -0.00001 0.00000 0.00013 0.00013 -0.98578 D30 -3.00611 0.00001 0.00000 0.00030 0.00030 -3.00581 D31 -1.59319 -0.00006 0.00000 0.00086 0.00086 -1.59233 D32 0.31390 -0.00008 0.00000 0.00091 0.00091 0.31482 D33 2.87070 0.00008 0.00000 0.00047 0.00047 2.87117 D34 1.19314 0.00005 0.00000 0.00150 0.00150 1.19465 D35 3.10024 0.00002 0.00000 0.00156 0.00156 3.10179 D36 -0.62615 0.00019 0.00000 0.00111 0.00111 -0.62504 D37 1.59230 -0.00005 0.00000 0.00017 0.00017 1.59246 D38 -0.31477 -0.00006 0.00000 -0.00050 -0.00050 -0.31527 D39 -2.87017 0.00002 0.00000 -0.00006 -0.00006 -2.87023 D40 -1.19401 -0.00016 0.00000 -0.00050 -0.00050 -1.19451 D41 -3.10107 -0.00017 0.00000 -0.00117 -0.00117 -3.10224 D42 0.62671 -0.00009 0.00000 -0.00073 -0.00073 0.62598 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.004681 0.001800 NO RMS Displacement 0.001596 0.001200 NO Predicted change in Energy=-2.565354D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405721 -0.000938 -0.309453 2 1 0 -1.774683 -0.001088 -1.320073 3 6 0 -0.981805 -1.207099 0.234375 4 1 0 -1.294459 -2.126682 -0.228658 5 1 0 -0.852310 -1.279504 1.298352 6 6 0 -0.983398 1.205622 0.234515 7 1 0 -1.296814 2.124940 -0.228506 8 1 0 -0.853047 1.278134 1.298347 9 6 0 1.405833 0.000915 0.309441 10 1 0 1.774829 0.001275 1.320048 11 6 0 0.981919 1.206907 -0.234549 12 1 0 1.294140 2.126643 0.228451 13 1 0 0.851460 1.279229 -1.298380 14 6 0 0.983493 -1.205819 -0.234346 15 1 0 1.297370 -2.124974 0.228712 16 1 0 0.854075 -1.278431 -1.298318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075865 0.000000 3 C 1.389344 2.121185 0.000000 4 H 2.130187 2.437202 1.076005 0.000000 5 H 2.127447 3.056349 1.074271 1.801379 0.000000 6 C 1.389260 2.121091 2.412722 3.378690 2.706434 7 H 2.130204 2.437185 3.378753 4.251623 3.757542 8 H 2.127556 3.056460 2.706473 3.757575 2.557638 9 C 2.878865 3.573653 2.676891 3.479626 2.777882 10 H 3.573678 4.423717 3.199669 4.043170 2.922794 11 C 2.676812 3.199448 3.146987 4.036676 3.449119 12 H 3.479251 4.042627 4.036557 5.000057 4.165786 13 H 2.776989 2.921695 3.448482 4.165274 4.024048 14 C 2.676887 3.199643 2.020421 2.457049 2.392649 15 H 3.479633 4.043159 2.457064 2.631875 2.545599 16 H 2.777863 2.922746 2.392633 2.545566 3.107161 6 7 8 9 10 6 C 0.000000 7 H 1.075994 0.000000 8 H 1.074238 1.801469 0.000000 9 C 2.676819 3.479249 2.777006 0.000000 10 H 3.199476 4.042643 2.921740 1.075865 0.000000 11 C 2.020518 2.456714 2.392058 1.389261 2.121091 12 H 2.456724 2.630942 2.544613 2.130201 2.437177 13 H 2.392047 2.544590 3.106177 2.127559 3.056459 14 C 3.146989 4.036557 3.448485 1.389345 2.121186 15 H 4.036683 5.000061 4.165280 2.130184 2.437195 16 H 3.449116 4.165784 4.024047 2.127451 3.056350 11 12 13 14 15 11 C 0.000000 12 H 1.075995 0.000000 13 H 1.074238 1.801468 0.000000 14 C 2.412726 3.378754 2.706485 0.000000 15 H 3.378690 4.251618 3.757585 1.076005 0.000000 16 H 2.706446 3.757553 2.557661 1.074271 1.801378 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 -1.412432 -0.000037 0.277487 2 1 0 -1.804220 -0.000138 1.279479 3 6 0 -0.977070 1.206404 -0.256589 4 1 0 -1.300739 2.125780 0.199233 5 1 0 -0.823524 1.278906 -1.317355 6 6 0 -0.977101 -1.206318 -0.256760 7 1 0 -1.300345 -2.125843 0.199036 8 1 0 -0.822609 -1.278732 -1.317362 9 6 0 1.412436 -0.000067 -0.277481 10 1 0 1.804257 -0.000176 -1.279459 11 6 0 0.977072 -1.206339 0.256757 12 1 0 1.300308 -2.125867 -0.199040 13 1 0 0.822565 -1.278759 1.317356 14 6 0 0.977093 1.206387 0.256585 15 1 0 1.300797 2.125750 -0.199237 16 1 0 0.823530 1.278902 1.317348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896373 4.0339522 2.4713039 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 231.7501906401 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3 Computational\Chair TS\redundant_coordinate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000018 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322245 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 -0.000012666 0.000044970 -0.000042384 2 1 0.000006727 -0.000000211 0.000000344 3 6 0.000052349 0.000022333 0.000018042 4 1 -0.000014747 0.000014849 -0.000004585 5 1 0.000040564 0.000024675 -0.000016646 6 6 -0.000013739 -0.000061154 0.000005732 7 1 -0.000040642 -0.000014999 0.000008663 8 1 -0.000019122 -0.000030753 0.000001680 9 6 0.000012880 0.000044936 0.000041655 10 1 -0.000007595 -0.000000292 0.000000091 11 6 0.000014407 -0.000060950 -0.000005273 12 1 0.000040138 -0.000014894 -0.000008835 13 1 0.000019467 -0.000031063 -0.000001931 14 6 -0.000052010 0.000022890 -0.000017493 15 1 0.000013895 0.000014652 0.000004558 16 1 -0.000039907 0.000025009 0.000016380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061154 RMS 0.000027174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088302 RMS 0.000024870 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 --- -0.05022 0.00800 0.01479 0.01939 0.02405 Eigenvalues --- 0.02450 0.03560 0.04532 0.05635 0.06036 Eigenvalues --- 0.06198 0.06234 0.07048 0.07156 0.07360 Eigenvalues --- 0.07747 0.07989 0.08005 0.08330 0.08794 Eigenvalues --- 0.09249 0.10662 0.11519 0.14752 0.15111 Eigenvalues --- 0.15582 0.16977 0.22075 0.36483 0.36489 Eigenvalues --- 0.36699 0.36708 0.36720 0.36726 0.36845 Eigenvalues --- 0.36849 0.36902 0.36921 0.44301 0.47628 Eigenvalues --- 0.49058 0.49634 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A12 R12 1 -0.62919 0.56068 0.11368 0.11367 -0.10108 R2 A25 A6 D38 D1 1 -0.10106 -0.10048 -0.10041 0.09790 0.09779 RFO step: Lambda0=8.852947003D-08 Lambda=-4.91408703D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038895 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 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 2.03309 R2 2.62548 -0.00004 0.00000 -0.00016 -0.00016 2.62532 R3 2.62532 -0.00009 0.00000 -0.00010 -0.00010 2.62522 R4 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R5 2.03008 -0.00001 0.00000 -0.00004 -0.00004 2.03004 R6 3.81804 -0.00007 0.00000 -0.00005 -0.00005 3.81799 R7 2.03333 0.00000 0.00000 -0.00002 -0.00002 2.03332 R8 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R9 3.81823 0.00007 0.00000 -0.00071 -0.00071 3.81751 R10 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 R11 2.62532 -0.00009 0.00000 -0.00010 -0.00010 2.62522 R12 2.62548 -0.00004 0.00000 -0.00016 -0.00016 2.62532 R13 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03332 R14 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R15 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R16 2.03008 -0.00001 0.00000 -0.00004 -0.00004 2.03004 A1 2.06259 0.00001 0.00000 0.00024 0.00024 2.06283 A2 2.06256 0.00002 0.00000 0.00027 0.00027 2.06283 A3 2.10362 -0.00004 0.00000 -0.00051 -0.00051 2.10310 A4 2.07698 -0.00003 0.00000 -0.00007 -0.00007 2.07692 A5 2.07484 0.00001 0.00000 0.00001 0.00001 2.07485 A6 1.77771 0.00002 0.00000 -0.00003 -0.00003 1.77767 A7 1.98627 0.00002 0.00000 0.00022 0.00022 1.98649 A8 1.75519 0.00000 0.00000 0.00013 0.00013 1.75532 A9 1.68359 -0.00003 0.00000 -0.00039 -0.00039 1.68320 A10 2.07715 -0.00003 0.00000 -0.00014 -0.00014 2.07700 A11 2.07518 0.00000 0.00000 -0.00035 -0.00035 2.07483 A12 1.77761 0.00000 0.00000 0.00012 0.00012 1.77773 A13 1.98649 0.00001 0.00000 0.00002 0.00002 1.98651 A14 1.75471 0.00004 0.00000 0.00043 0.00043 1.75514 A15 1.68286 0.00000 0.00000 0.00031 0.00031 1.68317 A16 2.06256 0.00002 0.00000 0.00027 0.00027 2.06283 A17 2.06259 0.00001 0.00000 0.00024 0.00024 2.06283 A18 2.10362 -0.00004 0.00000 -0.00052 -0.00052 2.10310 A19 1.77761 0.00000 0.00000 0.00012 0.00012 1.77773 A20 1.75472 0.00004 0.00000 0.00042 0.00042 1.75514 A21 1.68285 0.00000 0.00000 0.00032 0.00032 1.68317 A22 2.07714 -0.00003 0.00000 -0.00014 -0.00014 2.07700 A23 2.07519 0.00000 0.00000 -0.00035 -0.00035 2.07483 A24 1.98649 0.00001 0.00000 0.00002 0.00002 1.98651 A25 1.77771 0.00002 0.00000 -0.00003 -0.00003 1.77768 A26 1.75521 0.00000 0.00000 0.00012 0.00012 1.75533 A27 1.68358 -0.00003 0.00000 -0.00038 -0.00038 1.68320 A28 2.07698 -0.00003 0.00000 -0.00006 -0.00006 2.07691 A29 2.07485 0.00001 0.00000 0.00001 0.00001 2.07485 A30 1.98627 0.00002 0.00000 0.00022 0.00022 1.98649 D1 -0.31529 -0.00001 0.00000 -0.00018 -0.00018 -0.31547 D2 -2.87025 -0.00002 0.00000 -0.00056 -0.00056 -2.87081 D3 1.59242 0.00000 0.00000 -0.00008 -0.00008 1.59235 D4 -3.10224 -0.00001 0.00000 -0.00025 -0.00025 -3.10249 D5 0.62598 -0.00002 0.00000 -0.00062 -0.00062 0.62536 D6 -1.19453 0.00000 0.00000 -0.00014 -0.00014 -1.19467 D7 0.31484 0.00002 0.00000 0.00063 0.00063 0.31547 D8 2.87120 -0.00002 0.00000 -0.00023 -0.00023 2.87096 D9 -1.59230 -0.00001 0.00000 0.00009 0.00009 -1.59220 D10 3.10179 0.00002 0.00000 0.00069 0.00069 3.10248 D11 -0.62503 -0.00002 0.00000 -0.00017 -0.00017 -0.62521 D12 1.19466 -0.00001 0.00000 0.00015 0.00015 1.19481 D13 0.95875 0.00003 0.00000 0.00059 0.00059 0.95934 D14 3.10368 0.00001 0.00000 0.00056 0.00056 3.10424 D15 -1.15940 0.00002 0.00000 0.00071 0.00071 -1.15869 D16 3.10368 0.00001 0.00000 0.00055 0.00055 3.10424 D17 -1.03457 -0.00001 0.00000 0.00052 0.00052 -1.03405 D18 0.98553 0.00000 0.00000 0.00067 0.00067 0.98620 D19 -1.15940 0.00002 0.00000 0.00071 0.00071 -1.15869 D20 0.98553 0.00000 0.00000 0.00067 0.00067 0.98620 D21 3.00563 0.00001 0.00000 0.00082 0.00082 3.00646 D22 -0.95914 -0.00003 0.00000 -0.00047 -0.00047 -0.95961 D23 -3.10404 -0.00001 0.00000 -0.00052 -0.00052 -3.10455 D24 1.15912 -0.00003 0.00000 -0.00071 -0.00071 1.15840 D25 -3.10404 -0.00001 0.00000 -0.00052 -0.00052 -3.10455 D26 1.03425 0.00001 0.00000 -0.00056 -0.00056 1.03369 D27 -0.98578 -0.00001 0.00000 -0.00076 -0.00076 -0.98654 D28 1.15911 -0.00003 0.00000 -0.00071 -0.00071 1.15840 D29 -0.98578 -0.00001 0.00000 -0.00076 -0.00076 -0.98654 D30 -3.00581 -0.00003 0.00000 -0.00095 -0.00095 -3.00677 D31 -1.59233 -0.00001 0.00000 0.00011 0.00011 -1.59222 D32 0.31482 0.00002 0.00000 0.00064 0.00064 0.31546 D33 2.87117 -0.00002 0.00000 -0.00021 -0.00021 2.87095 D34 1.19465 -0.00001 0.00000 0.00016 0.00016 1.19481 D35 3.10179 0.00002 0.00000 0.00069 0.00069 3.10248 D36 -0.62504 -0.00002 0.00000 -0.00017 -0.00017 -0.62521 D37 1.59246 0.00000 0.00000 -0.00010 -0.00010 1.59236 D38 -0.31527 -0.00001 0.00000 -0.00019 -0.00019 -0.31547 D39 -2.87023 -0.00002 0.00000 -0.00057 -0.00057 -2.87080 D40 -1.19451 0.00000 0.00000 -0.00015 -0.00015 -1.19466 D41 -3.10224 -0.00001 0.00000 -0.00025 -0.00025 -3.10249 D42 0.62598 -0.00002 0.00000 -0.00062 -0.00062 0.62536 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001379 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-2.014171D-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 = 0.0 ! ! 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(3,14) 2.0204 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0205 -DE/DX = 0.0001 ! ! 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 = 0.0 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1777 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1759 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5283 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0024 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8795 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8551 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8051 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.565 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4628 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0118 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8992 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8493 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8175 -DE/DX = 0.0 ! ! A14 A(7,6,11) 100.5376 -DE/DX = 0.0 ! ! A15 A(8,6,11) 96.4209 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1759 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1777 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5286 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8497 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5382 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4202 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0114 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8995 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8174 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8553 -DE/DX = 0.0 ! ! A26 A(3,14,15) 100.566 -DE/DX = 0.0 ! ! A27 A(3,14,16) 96.4618 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.002 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8799 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8051 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0647 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4533 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2392 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7452 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8662 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4414 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 18.0388 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.5074 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2318 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.7197 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -35.8117 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4491 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.9325 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 177.8279 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -66.4288 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.8279 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -59.2766 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 56.4667 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.4287 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 56.4668 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 172.2101 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9549 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.8483 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.4125 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -177.8484 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 59.2582 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -56.481 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 66.4123 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -56.4811 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -172.2204 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2338 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0377 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.5059 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4481 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7197 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8122 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2413 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -18.0637 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -164.4521 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.4403 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.7454 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 35.8663 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405721 -0.000938 -0.309453 2 1 0 -1.774683 -0.001088 -1.320073 3 6 0 -0.981805 -1.207099 0.234375 4 1 0 -1.294459 -2.126682 -0.228658 5 1 0 -0.852310 -1.279504 1.298352 6 6 0 -0.983398 1.205622 0.234515 7 1 0 -1.296814 2.124940 -0.228506 8 1 0 -0.853047 1.278134 1.298347 9 6 0 1.405833 0.000915 0.309441 10 1 0 1.774829 0.001275 1.320048 11 6 0 0.981919 1.206907 -0.234549 12 1 0 1.294140 2.126643 0.228451 13 1 0 0.851460 1.279229 -1.298380 14 6 0 0.983493 -1.205819 -0.234346 15 1 0 1.297370 -2.124974 0.228712 16 1 0 0.854075 -1.278431 -1.298318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075865 0.000000 3 C 1.389344 2.121185 0.000000 4 H 2.130187 2.437202 1.076005 0.000000 5 H 2.127447 3.056349 1.074271 1.801379 0.000000 6 C 1.389260 2.121091 2.412722 3.378690 2.706434 7 H 2.130204 2.437185 3.378753 4.251623 3.757542 8 H 2.127556 3.056460 2.706473 3.757575 2.557638 9 C 2.878865 3.573653 2.676891 3.479626 2.777882 10 H 3.573678 4.423717 3.199669 4.043170 2.922794 11 C 2.676812 3.199448 3.146987 4.036676 3.449119 12 H 3.479251 4.042627 4.036557 5.000057 4.165786 13 H 2.776989 2.921695 3.448482 4.165274 4.024048 14 C 2.676887 3.199643 2.020421 2.457049 2.392649 15 H 3.479633 4.043159 2.457064 2.631875 2.545599 16 H 2.777863 2.922746 2.392633 2.545566 3.107161 6 7 8 9 10 6 C 0.000000 7 H 1.075994 0.000000 8 H 1.074238 1.801469 0.000000 9 C 2.676819 3.479249 2.777006 0.000000 10 H 3.199476 4.042643 2.921740 1.075865 0.000000 11 C 2.020518 2.456714 2.392058 1.389261 2.121091 12 H 2.456724 2.630942 2.544613 2.130201 2.437177 13 H 2.392047 2.544590 3.106177 2.127559 3.056459 14 C 3.146989 4.036557 3.448485 1.389345 2.121186 15 H 4.036683 5.000061 4.165280 2.130184 2.437195 16 H 3.449116 4.165784 4.024047 2.127451 3.056350 11 12 13 14 15 11 C 0.000000 12 H 1.075995 0.000000 13 H 1.074238 1.801468 0.000000 14 C 2.412726 3.378754 2.706485 0.000000 15 H 3.378690 4.251618 3.757585 1.076005 0.000000 16 H 2.706446 3.757553 2.557661 1.074271 1.801378 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 -1.412432 -0.000037 0.277487 2 1 0 -1.804220 -0.000138 1.279479 3 6 0 -0.977070 1.206404 -0.256589 4 1 0 -1.300739 2.125780 0.199233 5 1 0 -0.823524 1.278906 -1.317355 6 6 0 -0.977101 -1.206318 -0.256760 7 1 0 -1.300345 -2.125843 0.199036 8 1 0 -0.822609 -1.278732 -1.317362 9 6 0 1.412436 -0.000067 -0.277481 10 1 0 1.804257 -0.000176 -1.279459 11 6 0 0.977072 -1.206339 0.256757 12 1 0 1.300308 -2.125867 -0.199040 13 1 0 0.822565 -1.278759 1.317356 14 6 0 0.977093 1.206387 0.256585 15 1 0 1.300797 2.125750 -0.199237 16 1 0 0.823530 1.278902 1.317348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896373 4.0339522 2.4713039 ********************************************************************** 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 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10049 -1.03221 -0.95525 -0.87205 Alpha occ. eigenvalues -- -0.76463 -0.74761 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57227 -0.52887 -0.50789 -0.50754 -0.50302 Alpha occ. eigenvalues -- -0.47892 -0.33711 -0.28104 Alpha virt. eigenvalues -- 0.14415 0.20674 0.27997 0.28793 0.30965 Alpha virt. eigenvalues -- 0.32791 0.33102 0.34112 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38456 0.38815 0.41872 0.53031 0.53981 Alpha virt. eigenvalues -- 0.57307 0.57363 0.87995 0.88832 0.89378 Alpha virt. eigenvalues -- 0.93608 0.97942 0.98262 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09163 1.12135 1.14692 1.20029 Alpha virt. eigenvalues -- 1.26116 1.28950 1.29576 1.31538 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40629 1.41960 1.43375 Alpha virt. eigenvalues -- 1.45971 1.48816 1.61274 1.62745 1.67666 Alpha virt. eigenvalues -- 1.77725 1.95833 2.00058 2.28264 2.30783 Alpha virt. eigenvalues -- 2.75357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303602 0.407696 0.438363 -0.044481 -0.049708 0.438590 2 H 0.407696 0.468791 -0.042397 -0.002382 0.002275 -0.042412 3 C 0.438363 -0.042397 5.372918 0.387623 0.397051 -0.112729 4 H -0.044481 -0.002382 0.387623 0.471816 -0.024096 0.003383 5 H -0.049708 0.002275 0.397051 -0.024096 0.474429 0.000556 6 C 0.438590 -0.042412 -0.112729 0.003383 0.000556 5.373174 7 H -0.044481 -0.002378 0.003382 -0.000062 -0.000042 0.387627 8 H -0.049678 0.002274 0.000561 -0.000042 0.001850 0.397067 9 C -0.052713 0.000010 -0.055795 0.001085 -0.006371 -0.055801 10 H 0.000010 0.000004 0.000221 -0.000016 0.000396 0.000217 11 C -0.055803 0.000217 -0.018454 0.000187 0.000459 0.093140 12 H 0.001086 -0.000016 0.000187 0.000000 -0.000011 -0.010558 13 H -0.006387 0.000398 0.000461 -0.000011 -0.000005 -0.021007 14 C -0.055796 0.000221 0.093535 -0.010560 -0.020981 -0.018453 15 H 0.001085 -0.000016 -0.010559 -0.000291 -0.000562 0.000187 16 H -0.006372 0.000396 -0.020982 -0.000562 0.000957 0.000459 7 8 9 10 11 12 1 C -0.044481 -0.049678 -0.052713 0.000010 -0.055803 0.001086 2 H -0.002378 0.002274 0.000010 0.000004 0.000217 -0.000016 3 C 0.003382 0.000561 -0.055795 0.000221 -0.018454 0.000187 4 H -0.000062 -0.000042 0.001085 -0.000016 0.000187 0.000000 5 H -0.000042 0.001850 -0.006371 0.000396 0.000459 -0.000011 6 C 0.387627 0.397067 -0.055801 0.000217 0.093140 -0.010558 7 H 0.471763 -0.024082 0.001086 -0.000016 -0.010559 -0.000292 8 H -0.024082 0.474341 -0.006387 0.000398 -0.021006 -0.000565 9 C 0.001086 -0.006387 5.303599 0.407696 0.438589 -0.044481 10 H -0.000016 0.000398 0.407696 0.468790 -0.042411 -0.002378 11 C -0.010559 -0.021006 0.438589 -0.042411 5.373175 0.387627 12 H -0.000292 -0.000565 -0.044481 -0.002378 0.387627 0.471764 13 H -0.000565 0.000960 -0.049678 0.002274 0.397067 -0.024082 14 C 0.000187 0.000461 0.438362 -0.042397 -0.112727 0.003382 15 H 0.000000 -0.000011 -0.044482 -0.002382 0.003383 -0.000062 16 H -0.000011 -0.000005 -0.049707 0.002275 0.000556 -0.000042 13 14 15 16 1 C -0.006387 -0.055796 0.001085 -0.006372 2 H 0.000398 0.000221 -0.000016 0.000396 3 C 0.000461 0.093535 -0.010559 -0.020982 4 H -0.000011 -0.010560 -0.000291 -0.000562 5 H -0.000005 -0.020981 -0.000562 0.000957 6 C -0.021007 -0.018453 0.000187 0.000459 7 H -0.000565 0.000187 0.000000 -0.000011 8 H 0.000960 0.000461 -0.000011 -0.000005 9 C -0.049678 0.438362 -0.044482 -0.049707 10 H 0.002274 -0.042397 -0.002382 0.002275 11 C 0.397067 -0.112727 0.003383 0.000556 12 H -0.024082 0.003382 -0.000062 -0.000042 13 H 0.474342 0.000561 -0.000042 0.001850 14 C 0.000561 5.372918 0.387623 0.397051 15 H -0.000042 0.387623 0.471817 -0.024096 16 H 0.001850 0.397051 -0.024096 0.474430 Mulliken charges: 1 1 C -0.225012 2 H 0.207320 3 C -0.433386 4 H 0.218410 5 H 0.223803 6 C -0.433441 7 H 0.218443 8 H 0.223863 9 C -0.225012 10 H 0.207321 11 C -0.433442 12 H 0.218442 13 H 0.223864 14 C -0.433387 15 H 0.218409 16 H 0.223804 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017692 3 C 0.008827 6 C 0.008866 9 C -0.017690 11 C 0.008864 14 C 0.008826 Electronic spatial extent (au): = 569.9402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0008 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3782 YY= -35.6383 ZZ= -36.8768 XY= 0.0001 XZ= -2.0245 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4137 YY= 3.3261 ZZ= 2.0876 XY= 0.0001 XZ= -2.0245 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= -0.0073 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0070 XXZ= -0.0002 XZZ= -0.0001 YZZ= -0.0006 YYZ= 0.0000 XYZ= 0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6590 YYYY= -308.3096 ZZZZ= -86.4849 XXXY= 0.0007 XXXZ= -13.2325 YYYX= 0.0003 YYYZ= 0.0001 ZZZX= -2.6490 ZZZY= 0.0000 XXYY= -111.5105 XXZZ= -73.4603 YYZZ= -68.8246 XXYZ= 0.0000 YYXZ= -4.0255 ZZXY= 0.0000 N-N= 2.317501906401D+02 E-N=-1.001840437374D+03 KE= 2.312259478525D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RHF|3-21G|C6H10|MTN113|07-Dec-2015| 0||# opt=(ts,modredundant) hf/3-21g geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,-1.4057205933,-0.0009376776,-0.309 452845|H,-1.7746825416,-0.0010878659,-1.3200731187|C,-0.9818050835,-1. 2070988236,0.2343752004|H,-1.2944592496,-2.1266824025,-0.2286583818|H, -0.8523101921,-1.2795042181,1.2983519446|C,-0.9833978444,1.2056223365, 0.2345150985|H,-1.2968140212,2.1249400012,-0.2285064221|H,-0.853046539 1,1.2781341306,1.2983470058|C,1.4058327782,0.0009145236,0.3094408012|H ,1.7748285411,0.0012753485,1.3200483738|C,0.9819188678,1.2069068765,-0 .2345489279|H,1.2941402423,2.126642625,0.2284506274|H,0.8514595266,1.2 792291552,-1.2983800956|C,0.9834934697,-1.2058185449,-0.2343460924|H,1 .2973698498,-2.1249738212,0.2287116906|H,0.8540754992,-1.2784305233,-1 .2983177389||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193222|RMSD=3 .543e-009|RMSF=2.717e-005|Dipole=0.0000047,0.0003147,0.0000017|Quadrup ole=-4.0903614,2.4728811,1.6174803,-0.0042959,1.3771686,0.0008963|PG=C 01 [X(C6H10)]||@ ... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 14:31:26 2015.