Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7604. 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 24-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chari_d) new.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 -1.44035 -0.00031 -0.30479 H -1.80344 -0.00061 -1.31767 C -1.07012 -1.2081 0.25393 H -1.35787 -2.12939 -0.2177 H -0.89489 -1.27492 1.31031 C -1.0706 1.20791 0.25332 H -0.89604 1.27578 1.30977 H -1.35821 2.12876 -0.21929 C 1.44036 0.00005 0.30478 H 1.80347 -0.00017 1.31766 C 1.07026 1.20817 -0.25333 H 0.89566 1.27593 -1.30977 H 1.35759 2.12911 0.21928 C 1.07046 -1.20785 -0.25392 H 0.89519 -1.27477 -1.31029 H 1.35851 -2.12906 0.21771 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. The following ModRedundant input section has been read: B 6 11 D B 3 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3813 estimate D2E/DX2 ! ! R3 R(1,6) 1.3813 estimate D2E/DX2 ! ! R4 R(3,4) 1.0743 estimate D2E/DX2 ! ! R5 R(3,5) 1.0729 estimate D2E/DX2 ! ! R6 R(3,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0729 estimate D2E/DX2 ! ! R8 R(6,8) 1.0743 estimate D2E/DX2 ! ! R9 R(6,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3813 estimate D2E/DX2 ! ! R12 R(9,14) 1.3813 estimate D2E/DX2 ! ! R13 R(11,12) 1.0729 estimate D2E/DX2 ! ! R14 R(11,13) 1.0743 estimate D2E/DX2 ! ! R15 R(14,15) 1.0729 estimate D2E/DX2 ! ! R16 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.097 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.0936 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.9815 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0336 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.7686 estimate D2E/DX2 ! ! A6 A(1,3,14) 99.6318 estimate D2E/DX2 ! ! A7 A(4,3,5) 114.9992 estimate D2E/DX2 ! ! A8 A(4,3,14) 99.1705 estimate D2E/DX2 ! ! A9 A(5,3,14) 93.9209 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.7834 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.0237 estimate D2E/DX2 ! ! A12 A(1,6,11) 99.6447 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.9941 estimate D2E/DX2 ! ! A14 A(7,6,11) 93.9237 estimate D2E/DX2 ! ! A15 A(8,6,11) 99.1555 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.0957 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.095 estimate D2E/DX2 ! ! A18 A(11,9,14) 121.9817 estimate D2E/DX2 ! ! A19 A(6,11,9) 99.6469 estimate D2E/DX2 ! ! A20 A(6,11,12) 93.9225 estimate D2E/DX2 ! ! A21 A(6,11,13) 99.152 estimate D2E/DX2 ! ! A22 A(9,11,12) 119.7808 estimate D2E/DX2 ! ! A23 A(9,11,13) 120.0246 estimate D2E/DX2 ! ! A24 A(12,11,13) 114.9968 estimate D2E/DX2 ! ! A25 A(3,14,9) 99.6302 estimate D2E/DX2 ! ! A26 A(3,14,15) 93.9182 estimate D2E/DX2 ! ! A27 A(3,14,16) 99.1752 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.7709 estimate D2E/DX2 ! ! A29 A(9,14,16) 120.0333 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.9971 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -14.4255 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -167.6831 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 92.1235 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -178.7305 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 28.0119 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -72.1814 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 167.6375 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 14.3821 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -92.1539 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -28.057 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 178.6875 estimate D2E/DX2 ! ! D12 D(3,1,6,11) 72.1516 estimate D2E/DX2 ! ! D13 D(1,3,14,9) 55.021 estimate D2E/DX2 ! ! D14 D(1,3,14,15) -66.0722 estimate D2E/DX2 ! ! D15 D(1,3,14,16) 177.8166 estimate D2E/DX2 ! ! D16 D(4,3,14,9) 177.816 estimate D2E/DX2 ! ! D17 D(4,3,14,15) 56.7228 estimate D2E/DX2 ! ! D18 D(4,3,14,16) -59.3884 estimate D2E/DX2 ! ! D19 D(5,3,14,9) -66.0708 estimate D2E/DX2 ! ! D20 D(5,3,14,15) 172.836 estimate D2E/DX2 ! ! D21 D(5,3,14,16) 56.7248 estimate D2E/DX2 ! ! D22 D(1,6,11,9) -54.9528 estimate D2E/DX2 ! ! D23 D(1,6,11,12) 66.1547 estimate D2E/DX2 ! ! D24 D(1,6,11,13) -177.7371 estimate D2E/DX2 ! ! D25 D(7,6,11,9) 66.1573 estimate D2E/DX2 ! ! D26 D(7,6,11,12) -172.7352 estimate D2E/DX2 ! ! D27 D(7,6,11,13) -56.627 estimate D2E/DX2 ! ! D28 D(8,6,11,9) -177.7365 estimate D2E/DX2 ! ! D29 D(8,6,11,12) -56.629 estimate D2E/DX2 ! ! D30 D(8,6,11,13) 59.4792 estimate D2E/DX2 ! ! D31 D(10,9,11,6) -92.1542 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 167.638 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 14.3793 estimate D2E/DX2 ! ! D34 D(14,9,11,6) 72.1516 estimate D2E/DX2 ! ! D35 D(14,9,11,12) -28.0562 estimate D2E/DX2 ! ! D36 D(14,9,11,13) 178.6851 estimate D2E/DX2 ! ! D37 D(10,9,14,3) 92.1264 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -167.6838 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -14.4272 estimate D2E/DX2 ! ! D40 D(11,9,14,3) -72.1794 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 28.0103 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -178.733 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 -1.440349 -0.000309 -0.304786 2 1 0 -1.803436 -0.000605 -1.317673 3 6 0 -1.070125 -1.208096 0.253932 4 1 0 -1.357872 -2.129392 -0.217704 5 1 0 -0.894893 -1.274923 1.310312 6 6 0 -1.070599 1.207915 0.253323 7 1 0 -0.896036 1.275783 1.309767 8 1 0 -1.358210 2.128763 -0.219293 9 6 0 1.440358 0.000054 0.304783 10 1 0 1.803472 -0.000171 1.317660 11 6 0 1.070264 1.208171 -0.253330 12 1 0 0.895663 1.275932 -1.309774 13 1 0 1.357587 2.129109 0.219280 14 6 0 1.070457 -1.207846 -0.253919 15 1 0 0.895189 -1.274769 -1.310291 16 1 0 1.358505 -2.129058 0.217705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075998 0.000000 3 C 1.381297 2.113225 0.000000 4 H 2.132459 2.437251 1.074256 0.000000 5 H 2.128545 3.058699 1.072898 1.810884 0.000000 6 C 1.381305 2.113196 2.416010 3.382604 2.704178 7 H 2.128725 3.058755 2.704579 3.760543 2.550707 8 H 2.132371 2.436981 3.382538 4.258156 3.760244 9 C 2.944494 3.626922 2.786527 3.554943 2.844301 10 H 3.626942 4.467076 3.293654 4.109139 2.984329 11 C 2.786800 3.294256 3.267556 4.127523 3.531653 12 H 2.845303 2.985758 3.532689 4.226970 4.071585 13 H 3.554928 4.109741 4.126975 5.069468 4.225098 14 C 2.786554 3.293670 2.200000 2.597564 2.512750 15 H 2.844298 2.984313 2.512707 2.645829 3.173634 16 H 3.555019 4.109206 2.597639 2.751052 2.645967 6 7 8 9 10 6 C 0.000000 7 H 1.072918 0.000000 8 H 1.074266 1.810857 0.000000 9 C 2.786841 2.845385 3.555002 0.000000 10 H 3.294324 2.985878 4.109844 1.075999 0.000000 11 C 2.199999 2.512804 2.597333 1.381306 2.113219 12 H 2.512785 3.173670 2.645074 2.128697 3.058753 13 H 2.597277 2.645023 2.750981 2.132378 2.437024 14 C 3.267616 3.532792 4.127055 1.381302 2.113209 15 H 3.531703 4.071671 4.225176 2.128578 3.058710 16 H 4.127615 4.227115 5.069571 2.132463 2.437223 11 12 13 14 15 11 C 0.000000 12 H 1.072917 0.000000 13 H 1.074263 1.810881 0.000000 14 C 2.416017 2.704540 3.382548 0.000000 15 H 2.704220 2.550701 3.760290 1.072903 0.000000 16 H 3.382610 3.760502 4.258167 1.074259 1.810868 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 -1.440349 -0.000309 -0.304786 2 1 0 -1.803436 -0.000605 -1.317673 3 6 0 -1.070125 -1.208096 0.253932 4 1 0 -1.357872 -2.129392 -0.217704 5 1 0 -0.894893 -1.274923 1.310312 6 6 0 -1.070599 1.207915 0.253323 7 1 0 -0.896036 1.275783 1.309767 8 1 0 -1.358210 2.128763 -0.219293 9 6 0 1.440358 0.000054 0.304783 10 1 0 1.803472 -0.000171 1.317660 11 6 0 1.070264 1.208171 -0.253330 12 1 0 0.895663 1.275932 -1.309774 13 1 0 1.357587 2.129109 0.219280 14 6 0 1.070457 -1.207846 -0.253919 15 1 0 0.895189 -1.274769 -1.310291 16 1 0 1.358505 -2.129058 0.217705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616120 3.6639214 2.3300424 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 227.7201707652 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) = -231.615185283 A.U. after 10 cycles NFock= 10 Conv=0.73D-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 -- -11.17053 -11.16987 -11.16962 -11.16938 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08956 -1.03945 -0.94007 -0.87946 Alpha occ. eigenvalues -- -0.75811 -0.74719 -0.65311 -0.63691 -0.60336 Alpha occ. eigenvalues -- -0.57887 -0.52960 -0.51245 -0.50421 -0.49623 Alpha occ. eigenvalues -- -0.47968 -0.30272 -0.30058 Alpha virt. eigenvalues -- 0.15806 0.16894 0.28177 0.28799 0.31313 Alpha virt. eigenvalues -- 0.31971 0.32723 0.32986 0.37698 0.38178 Alpha virt. eigenvalues -- 0.38744 0.38745 0.41751 0.53951 0.53998 Alpha virt. eigenvalues -- 0.58236 0.58633 0.87530 0.88080 0.88580 Alpha virt. eigenvalues -- 0.93208 0.98205 0.99649 1.06222 1.07157 Alpha virt. eigenvalues -- 1.07223 1.08354 1.11644 1.13238 1.18320 Alpha virt. eigenvalues -- 1.24301 1.30018 1.30329 1.31630 1.33878 Alpha virt. eigenvalues -- 1.34740 1.38111 1.40394 1.41092 1.43296 Alpha virt. eigenvalues -- 1.46200 1.51025 1.60784 1.64799 1.65629 Alpha virt. eigenvalues -- 1.75798 1.86358 1.97260 2.23362 2.26213 Alpha virt. eigenvalues -- 2.66217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272725 0.405901 0.441289 -0.046109 -0.051664 0.441312 2 H 0.405901 0.464244 -0.040913 -0.002140 0.002196 -0.040915 3 C 0.441289 -0.040913 5.304134 0.389706 0.397098 -0.105995 4 H -0.046109 -0.002140 0.389706 0.470950 -0.023620 0.003064 5 H -0.051664 0.002196 0.397098 -0.023620 0.469715 0.000589 6 C 0.441312 -0.040915 -0.105995 0.003064 0.000589 5.304092 7 H -0.051631 0.002195 0.000585 -0.000016 0.001811 0.397093 8 H -0.046131 -0.002143 0.003066 -0.000058 -0.000016 0.389704 9 C -0.038482 0.000026 -0.036306 0.000512 -0.003744 -0.036275 10 H 0.000026 0.000003 0.000130 -0.000007 0.000266 0.000135 11 C -0.036282 0.000135 -0.016861 0.000124 0.000323 0.096404 12 H -0.003737 0.000265 0.000321 -0.000005 0.000002 -0.011846 13 H 0.000513 -0.000007 0.000124 0.000000 -0.000005 -0.006581 14 C -0.036302 0.000130 0.096431 -0.006581 -0.011853 -0.016858 15 H -0.003744 0.000266 -0.011856 -0.000245 0.000524 0.000323 16 H 0.000512 -0.000007 -0.006579 -0.000046 -0.000245 0.000124 7 8 9 10 11 12 1 C -0.051631 -0.046131 -0.038482 0.000026 -0.036282 -0.003737 2 H 0.002195 -0.002143 0.000026 0.000003 0.000135 0.000265 3 C 0.000585 0.003066 -0.036306 0.000130 -0.016861 0.000321 4 H -0.000016 -0.000058 0.000512 -0.000007 0.000124 -0.000005 5 H 0.001811 -0.000016 -0.003744 0.000266 0.000323 0.000002 6 C 0.397093 0.389704 -0.036275 0.000135 0.096404 -0.011846 7 H 0.469697 -0.023631 -0.003737 0.000265 -0.011845 0.000523 8 H -0.023631 0.471003 0.000513 -0.000007 -0.006580 -0.000246 9 C -0.003737 0.000513 5.272721 0.405900 0.441311 -0.051636 10 H 0.000265 -0.000007 0.405900 0.464244 -0.040911 0.002195 11 C -0.011845 -0.006580 0.441311 -0.040911 5.304096 0.397096 12 H 0.000523 -0.000246 -0.051636 0.002195 0.397096 0.469695 13 H -0.000246 -0.000048 -0.046130 -0.002143 0.389705 -0.023627 14 C 0.000321 0.000124 0.441289 -0.040916 -0.105993 0.000585 15 H 0.000002 -0.000005 -0.051659 0.002196 0.000589 0.001811 16 H -0.000005 0.000000 -0.046109 -0.002140 0.003064 -0.000016 13 14 15 16 1 C 0.000513 -0.036302 -0.003744 0.000512 2 H -0.000007 0.000130 0.000266 -0.000007 3 C 0.000124 0.096431 -0.011856 -0.006579 4 H 0.000000 -0.006581 -0.000245 -0.000046 5 H -0.000005 -0.011853 0.000524 -0.000245 6 C -0.006581 -0.016858 0.000323 0.000124 7 H -0.000246 0.000321 0.000002 -0.000005 8 H -0.000048 0.000124 -0.000005 0.000000 9 C -0.046130 0.441289 -0.051659 -0.046109 10 H -0.002143 -0.040916 0.002196 -0.002140 11 C 0.389705 -0.105993 0.000589 0.003064 12 H -0.023627 0.000585 0.001811 -0.000016 13 H 0.470994 0.003066 -0.000016 -0.000058 14 C 0.003066 5.304126 0.397095 0.389705 15 H -0.000016 0.397095 0.469718 -0.023623 16 H -0.000058 0.389705 -0.023623 0.470954 Mulliken charges: 1 1 C -0.248195 2 H 0.210765 3 C -0.414373 4 H 0.214472 5 H 0.218625 6 C -0.414369 7 H 0.218619 8 H 0.214455 9 C -0.248194 10 H 0.210766 11 C -0.414375 12 H 0.218621 13 H 0.214459 14 C -0.414369 15 H 0.218624 16 H 0.214469 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037429 3 C 0.018723 6 C 0.018705 9 C -0.037429 11 C 0.018706 14 C 0.018724 Electronic spatial extent (au): = 594.6607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9770 YY= -35.6214 ZZ= -36.6081 XY= -0.0014 XZ= 1.9047 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2415 YY= 3.1141 ZZ= 2.1274 XY= -0.0014 XZ= 1.9047 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0036 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0052 XXZ= 0.0003 XZZ= -0.0002 YZZ= 0.0040 YYZ= 0.0000 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9142 YYYY= -307.7874 ZZZZ= -87.0842 XXXY= -0.0104 XXXZ= 13.5630 YYYX= -0.0035 YYYZ= 0.0028 ZZZX= 2.5916 ZZZY= 0.0006 XXYY= -116.4196 XXZZ= -78.7478 YYZZ= -68.7556 XXYZ= 0.0006 YYXZ= 4.1290 ZZXY= -0.0005 N-N= 2.277201707652D+02 E-N=-9.937131334491D+02 KE= 2.311159024604D+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 0.000024993 0.000002454 -0.000023885 2 1 -0.000002822 -0.000003689 0.000004370 3 6 0.010966686 0.000000400 -0.002605786 4 1 0.000006904 -0.000000964 -0.000001383 5 1 0.000009464 -0.000000780 0.000007564 6 6 0.010976332 0.000025350 -0.002616915 7 1 0.000022799 -0.000026324 -0.000009857 8 1 -0.000008600 0.000000403 0.000013669 9 6 -0.000025233 -0.000002463 0.000023179 10 1 0.000002519 0.000000372 -0.000004840 11 6 -0.010979774 0.000018057 0.002618048 12 1 -0.000021526 -0.000020246 0.000010102 13 1 0.000012981 0.000001677 -0.000016343 14 6 -0.010967258 0.000000474 0.002603186 15 1 -0.000006448 0.000004412 -0.000005294 16 1 -0.000011014 0.000000869 0.000004183 ------------------------------------------------------------------- Cartesian Forces: Max 0.010979774 RMS 0.003255957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011306726 RMS 0.001704266 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071901 RMS(Int)= 0.00014019 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439719 -0.000340 -0.304874 2 1 0 -1.802852 -0.000685 -1.317745 3 6 0 -1.068928 -1.208057 0.253643 4 1 0 -1.356396 -2.129395 -0.218081 5 1 0 -0.893648 -1.274903 1.310014 6 6 0 -1.070486 1.207953 0.253402 7 1 0 -0.895877 1.275803 1.309840 8 1 0 -1.358419 2.128760 -0.219100 9 6 0 1.439728 0.000022 0.304871 10 1 0 1.802887 -0.000251 1.317732 11 6 0 1.070152 1.208210 -0.253410 12 1 0 0.895504 1.275952 -1.309847 13 1 0 1.357795 2.129106 0.219087 14 6 0 1.069260 -1.207807 -0.253630 15 1 0 0.893944 -1.274749 -1.309993 16 1 0 1.357029 -2.129061 0.218082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075998 0.000000 3 C 1.381306 2.113209 0.000000 4 H 2.132452 2.437209 1.074256 0.000000 5 H 2.128513 3.058660 1.072898 1.810902 0.000000 6 C 1.381296 2.113213 2.416011 3.382593 2.704122 7 H 2.128757 3.058795 2.704636 3.760585 2.550707 8 H 2.132378 2.437022 3.382549 4.258156 3.760203 9 C 2.943298 3.625907 2.784857 3.553337 2.842602 10 H 3.625927 4.466217 3.292173 4.107682 2.982633 11 C 2.786161 3.293688 3.266666 4.126619 3.530814 12 H 2.844672 2.985128 3.531826 4.226038 4.070823 13 H 3.554598 4.109446 4.126358 5.068805 4.224499 14 C 2.784884 3.292189 2.197537 2.595071 2.510475 15 H 2.842599 2.982618 2.510432 2.643241 3.171738 16 H 3.553413 4.107749 2.595146 2.748257 2.643378 6 7 8 9 10 6 C 0.000000 7 H 1.072918 0.000000 8 H 1.074266 1.810839 0.000000 9 C 2.786202 2.844755 3.554672 0.000000 10 H 3.293757 2.985248 4.109549 1.075999 0.000000 11 C 2.199816 2.512685 2.597411 1.381297 2.113236 12 H 2.512666 3.173611 2.645218 2.128730 3.058793 13 H 2.597355 2.645167 2.751332 2.132386 2.437066 14 C 3.266725 3.531929 4.126439 1.381312 2.113192 15 H 3.530864 4.070909 4.224578 2.128546 3.058670 16 H 4.126711 4.226183 5.068908 2.132456 2.437182 11 12 13 14 15 11 C 0.000000 12 H 1.072917 0.000000 13 H 1.074263 1.810863 0.000000 14 C 2.416017 2.704597 3.382559 0.000000 15 H 2.704164 2.550701 3.760249 1.072903 0.000000 16 H 3.382600 3.760544 4.258167 1.074259 1.810887 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 -1.439719 -0.000352 -0.304874 2 1 0 -1.802852 -0.000696 -1.317745 3 6 0 -1.068927 -1.208068 0.253643 4 1 0 -1.356394 -2.129406 -0.218081 5 1 0 -0.893647 -1.274914 1.310014 6 6 0 -1.070487 1.207942 0.253402 7 1 0 -0.895878 1.275792 1.309840 8 1 0 -1.358420 2.128749 -0.219100 9 6 0 1.439728 0.000013 0.304871 10 1 0 1.802887 -0.000259 1.317732 11 6 0 1.070151 1.208201 -0.253410 12 1 0 0.895503 1.275943 -1.309847 13 1 0 1.357794 2.129097 0.219087 14 6 0 1.069261 -1.207817 -0.253630 15 1 0 0.893945 -1.274758 -1.309993 16 1 0 1.357031 -2.129070 0.218082 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616775 3.6673504 2.3314116 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 227.7595589101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chari_d) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615241623 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 -0.000107793 0.000280107 -0.000018071 2 1 -0.000000082 0.000004397 0.000002756 3 6 0.011156297 -0.000127761 -0.002543602 4 1 -0.000036000 -0.000002153 0.000018355 5 1 -0.000073826 -0.000012858 0.000026023 6 6 0.010776323 -0.000114906 -0.002658266 7 1 0.000037521 -0.000030411 -0.000015969 8 1 0.000007411 0.000000393 0.000001258 9 6 0.000107485 0.000275227 0.000017358 10 1 -0.000000224 0.000008456 -0.000003225 11 6 -0.010779729 -0.000122140 0.002659399 12 1 -0.000036243 -0.000024337 0.000016214 13 1 -0.000003033 0.000001662 -0.000003932 14 6 -0.011156833 -0.000127727 0.002541013 15 1 0.000076853 -0.000007642 -0.000023758 16 1 0.000031874 -0.000000307 -0.000015553 ------------------------------------------------------------------- Cartesian Forces: Max 0.011156833 RMS 0.003255107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011228807 RMS 0.001686666 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071904 RMS(Int)= 0.00014017 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439719 -0.000277 -0.304874 2 1 0 -1.802852 -0.000525 -1.317745 3 6 0 -1.070012 -1.208135 0.254011 4 1 0 -1.358080 -2.129389 -0.217511 5 1 0 -0.894733 -1.274943 1.310385 6 6 0 -1.069402 1.207876 0.253034 7 1 0 -0.894791 1.275764 1.309469 8 1 0 -1.356734 2.128766 -0.219669 9 6 0 1.439728 0.000085 0.304871 10 1 0 1.802887 -0.000091 1.317732 11 6 0 1.069067 1.208132 -0.253042 12 1 0 0.894418 1.275912 -1.309477 13 1 0 1.356111 2.129112 0.219656 14 6 0 1.070344 -1.207885 -0.253998 15 1 0 0.895030 -1.274788 -1.310364 16 1 0 1.358714 -2.129055 0.217512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075998 0.000000 3 C 1.381288 2.113242 0.000000 4 H 2.132466 2.437293 1.074256 0.000000 5 H 2.128578 3.058739 1.072898 1.810866 0.000000 6 C 1.381315 2.113180 2.416011 3.382615 2.704235 7 H 2.128693 3.058716 2.704523 3.760501 2.550706 8 H 2.132364 2.436940 3.382527 4.258156 3.760285 9 C 2.943298 3.625907 2.785888 3.554613 2.843671 10 H 3.625927 4.466217 3.293087 4.108844 2.983698 11 C 2.785130 3.292774 3.266666 4.126906 3.530789 12 H 2.843604 2.984062 3.531850 4.226371 4.070823 13 H 3.553322 4.108284 4.126071 5.068804 4.224165 14 C 2.785915 3.293103 2.199817 2.597642 2.512632 15 H 2.843667 2.983683 2.512589 2.645973 3.173575 16 H 3.554688 4.108910 2.597717 2.751402 2.646111 6 7 8 9 10 6 C 0.000000 7 H 1.072918 0.000000 8 H 1.074266 1.810876 0.000000 9 C 2.785171 2.843686 3.553396 0.000000 10 H 3.292842 2.984182 4.108387 1.075999 0.000000 11 C 2.197536 2.510529 2.594840 1.381315 2.113203 12 H 2.510510 3.171773 2.642485 2.128665 3.058713 13 H 2.594783 2.642433 2.748187 2.132371 2.436983 14 C 3.266725 3.531953 4.126151 1.381293 2.113225 15 H 3.530840 4.070909 4.224244 2.128610 3.058749 16 H 4.126998 4.226516 5.068907 2.132471 2.437265 11 12 13 14 15 11 C 0.000000 12 H 1.072917 0.000000 13 H 1.074263 1.810899 0.000000 14 C 2.416017 2.704484 3.382537 0.000000 15 H 2.704277 2.550701 3.760331 1.072903 0.000000 16 H 3.382621 3.760460 4.258168 1.074259 1.810850 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 -1.439719 -0.000269 -0.304874 2 1 0 -1.802852 -0.000517 -1.317745 3 6 0 -1.070011 -1.208125 0.254011 4 1 0 -1.358079 -2.129380 -0.217511 5 1 0 -0.894732 -1.274933 1.310385 6 6 0 -1.069403 1.207885 0.253034 7 1 0 -0.894792 1.275773 1.309469 8 1 0 -1.356736 2.128775 -0.219669 9 6 0 1.439728 0.000096 0.304871 10 1 0 1.802887 -0.000080 1.317732 11 6 0 1.069066 1.208143 -0.253042 12 1 0 0.894417 1.275923 -1.309477 13 1 0 1.356109 2.129123 0.219656 14 6 0 1.070345 -1.207874 -0.253998 15 1 0 0.895031 -1.274778 -1.310364 16 1 0 1.358716 -2.129043 0.217512 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616773 3.6673505 2.3314120 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 227.7595618190 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chari_d) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615241603 A.U. after 8 cycles NFock= 8 Conv=0.98D-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 -0.000107685 -0.000275075 -0.000017945 2 1 -0.000000136 -0.000011763 0.000002792 3 6 0.010766703 0.000140535 -0.002647110 4 1 0.000022918 -0.000000949 -0.000013815 5 1 0.000024134 0.000003281 0.000001436 6 6 0.011165828 0.000153433 -0.002554799 7 1 -0.000060517 -0.000014265 0.000008551 8 1 -0.000051519 0.000001612 0.000033376 9 6 0.000107508 -0.000279950 0.000017247 10 1 -0.000000165 -0.000007702 -0.000003262 11 6 -0.011169309 0.000146099 0.002555933 12 1 0.000061787 -0.000008164 -0.000008307 13 1 0.000055913 0.000002899 -0.000036052 14 6 -0.010767317 0.000140662 0.002644503 15 1 -0.000021122 0.000008468 0.000000835 16 1 -0.000027024 0.000000880 0.000016617 ------------------------------------------------------------------- Cartesian Forces: Max 0.011169309 RMS 0.003255214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011224757 RMS 0.001686656 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 --- -0.04994 0.00790 0.01524 0.01791 0.02377 Eigenvalues --- 0.02414 0.03566 0.04673 0.06019 0.06103 Eigenvalues --- 0.06211 0.06348 0.06740 0.07182 0.07290 Eigenvalues --- 0.07919 0.07991 0.07997 0.08309 0.08369 Eigenvalues --- 0.08962 0.09373 0.11170 0.13943 0.15171 Eigenvalues --- 0.15473 0.16913 0.22055 0.36482 0.36482 Eigenvalues --- 0.36696 0.36697 0.36697 0.36698 0.36864 Eigenvalues --- 0.36864 0.36866 0.36867 0.44552 0.48157 Eigenvalues --- 0.48865 0.48883 Eigenvectors required to have negative eigenvalues: R9 R6 A6 A25 A19 1 0.62206 -0.60974 0.11281 0.11281 -0.11107 A12 R2 R12 R11 R3 1 -0.11107 0.09013 0.09013 -0.08972 -0.08971 RFO step: Lambda0=3.729234144D-07 Lambda=-6.93278617D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.03286557 RMS(Int)= 0.00120018 Iteration 2 RMS(Cart)= 0.00159512 RMS(Int)= 0.00018744 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00018744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 0.00013 0.00013 2.03347 R2 2.61027 0.00000 0.00000 0.00202 0.00202 2.61229 R3 2.61029 0.00000 0.00000 0.00331 0.00330 2.61359 R4 2.03005 0.00000 0.00000 0.00056 0.00056 2.03061 R5 2.02748 0.00001 0.00000 0.00015 0.00015 2.02764 R6 4.15740 -0.01131 0.00000 -0.21002 -0.21001 3.94738 R7 2.02752 -0.00001 0.00000 0.00018 0.00018 2.02770 R8 2.03007 0.00000 0.00000 0.00058 0.00058 2.03064 R9 4.15740 -0.01130 0.00000 -0.20447 -0.20448 3.95292 R10 2.03334 0.00000 0.00000 0.00013 0.00013 2.03347 R11 2.61029 0.00000 0.00000 0.00330 0.00330 2.61359 R12 2.61028 0.00000 0.00000 0.00201 0.00202 2.61230 R13 2.02752 -0.00001 0.00000 0.00018 0.00018 2.02770 R14 2.03006 0.00000 0.00000 0.00058 0.00058 2.03064 R15 2.02749 0.00001 0.00000 0.00015 0.00015 2.02764 R16 2.03006 0.00000 0.00000 0.00056 0.00056 2.03062 A1 2.06118 0.00000 0.00000 0.00279 0.00272 2.06390 A2 2.06112 0.00000 0.00000 0.00296 0.00289 2.06402 A3 2.12898 0.00000 0.00000 -0.01491 -0.01547 2.11351 A4 2.09498 0.00000 0.00000 -0.00750 -0.00775 2.08723 A5 2.09036 0.00000 0.00000 -0.00563 -0.00620 2.08416 A6 1.73890 0.00000 0.00000 0.01954 0.01976 1.75866 A7 2.00711 0.00000 0.00000 -0.00626 -0.00654 2.00058 A8 1.73085 0.00000 0.00000 0.00777 0.00772 1.73857 A9 1.63923 -0.00001 0.00000 0.01574 0.01575 1.65498 A10 2.09061 0.00000 0.00000 -0.00633 -0.00690 2.08372 A11 2.09481 0.00000 0.00000 -0.00721 -0.00746 2.08735 A12 1.73913 0.00000 0.00000 0.01859 0.01879 1.75792 A13 2.00703 0.00001 0.00000 -0.00646 -0.00678 2.00025 A14 1.63928 -0.00002 0.00000 0.01703 0.01705 1.65633 A15 1.73059 0.00001 0.00000 0.00880 0.00874 1.73933 A16 2.06116 0.00000 0.00000 0.00295 0.00288 2.06404 A17 2.06115 0.00000 0.00000 0.00281 0.00274 2.06389 A18 2.12898 0.00000 0.00000 -0.01491 -0.01547 2.11351 A19 1.73917 0.00000 0.00000 0.01856 0.01877 1.75794 A20 1.63926 -0.00002 0.00000 0.01704 0.01706 1.65632 A21 1.73053 0.00001 0.00000 0.00883 0.00877 1.73930 A22 2.09057 0.00000 0.00000 -0.00630 -0.00687 2.08370 A23 2.09482 0.00000 0.00000 -0.00722 -0.00747 2.08735 A24 2.00707 0.00000 0.00000 -0.00648 -0.00680 2.00027 A25 1.73888 0.00000 0.00000 0.01956 0.01978 1.75866 A26 1.63918 0.00000 0.00000 0.01576 0.01577 1.65495 A27 1.73093 -0.00001 0.00000 0.00774 0.00768 1.73861 A28 2.09040 0.00000 0.00000 -0.00566 -0.00622 2.08417 A29 2.09498 0.00000 0.00000 -0.00750 -0.00775 2.08723 A30 2.00708 0.00000 0.00000 -0.00624 -0.00652 2.00056 D1 -0.25177 0.00001 0.00000 -0.02642 -0.02634 -0.27811 D2 -2.92662 0.00000 0.00000 0.02216 0.02210 -2.90452 D3 1.60786 0.00001 0.00000 -0.00689 -0.00690 1.60096 D4 -3.11944 0.00000 0.00000 0.01149 0.01147 -3.10797 D5 0.48890 -0.00001 0.00000 0.06006 0.05991 0.54881 D6 -1.25980 0.00000 0.00000 0.03102 0.03091 -1.22889 D7 2.92583 0.00001 0.00000 -0.02386 -0.02379 2.90203 D8 0.25101 0.00001 0.00000 0.02619 0.02611 0.27712 D9 -1.60839 -0.00001 0.00000 0.00594 0.00595 -1.60244 D10 -0.48969 0.00002 0.00000 -0.06179 -0.06163 -0.55132 D11 3.11869 0.00001 0.00000 -0.01174 -0.01173 3.10695 D12 1.25928 0.00000 0.00000 -0.03198 -0.03189 1.22740 D13 0.96030 0.00000 0.00000 0.00421 0.00408 0.96438 D14 -1.15318 0.00000 0.00000 0.00271 0.00257 -1.15061 D15 3.10349 0.00000 0.00000 0.00453 0.00450 3.10798 D16 3.10347 0.00000 0.00000 0.00453 0.00450 3.10797 D17 0.99000 0.00000 0.00000 0.00303 0.00299 0.99298 D18 -1.03652 0.00000 0.00000 0.00485 0.00491 -1.03161 D19 -1.15315 0.00000 0.00000 0.00269 0.00255 -1.15060 D20 3.01656 0.00000 0.00000 0.00119 0.00104 3.01760 D21 0.99003 0.00000 0.00000 0.00301 0.00297 0.99300 D22 -0.95911 0.00000 0.00000 -0.00268 -0.00255 -0.96165 D23 1.15462 -0.00001 0.00000 -0.00169 -0.00155 1.15306 D24 -3.10210 0.00000 0.00000 -0.00333 -0.00329 -3.10539 D25 1.15466 -0.00001 0.00000 -0.00171 -0.00158 1.15308 D26 -3.01480 -0.00001 0.00000 -0.00072 -0.00059 -3.01539 D27 -0.98833 -0.00001 0.00000 -0.00237 -0.00232 -0.99065 D28 -3.10209 0.00000 0.00000 -0.00334 -0.00330 -3.10538 D29 -0.98836 -0.00001 0.00000 -0.00235 -0.00230 -0.99067 D30 1.03811 -0.00001 0.00000 -0.00400 -0.00404 1.03407 D31 -1.60839 -0.00001 0.00000 0.00594 0.00595 -1.60245 D32 2.92583 0.00001 0.00000 -0.02387 -0.02380 2.90203 D33 0.25097 0.00001 0.00000 0.02620 0.02612 0.27709 D34 1.25928 0.00000 0.00000 -0.03199 -0.03189 1.22739 D35 -0.48967 0.00002 0.00000 -0.06180 -0.06164 -0.55132 D36 3.11864 0.00001 0.00000 -0.01172 -0.01171 3.10693 D37 1.60791 0.00000 0.00000 -0.00691 -0.00692 1.60099 D38 -2.92663 0.00000 0.00000 0.02217 0.02211 -2.90452 D39 -0.25180 0.00001 0.00000 -0.02641 -0.02633 -0.27813 D40 -1.25977 0.00000 0.00000 0.03100 0.03090 -1.22887 D41 0.48887 -0.00001 0.00000 0.06007 0.05993 0.54880 D42 -3.11948 0.00000 0.00000 0.01150 0.01148 -3.10800 Item Value Threshold Converged? Maximum Force 0.011307 0.000450 NO RMS Force 0.001704 0.000300 NO Maximum Displacement 0.102911 0.001800 NO RMS Displacement 0.034342 0.001200 NO Predicted change in Energy=-3.485362D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413288 -0.000719 -0.309811 2 1 0 -1.781552 -0.001499 -1.320900 3 6 0 -1.015682 -1.203864 0.242718 4 1 0 -1.311525 -2.125530 -0.223840 5 1 0 -0.855439 -1.270073 1.301597 6 6 0 -1.017659 1.204162 0.242073 7 1 0 -0.859891 1.271619 1.301276 8 1 0 -1.314327 2.124997 -0.225637 9 6 0 1.413290 -0.000351 0.309808 10 1 0 1.781573 -0.001040 1.320890 11 6 0 1.017334 1.204416 -0.242086 12 1 0 0.859539 1.271797 -1.301289 13 1 0 1.313739 2.125338 0.225617 14 6 0 1.015999 -1.203612 -0.242702 15 1 0 0.855743 -1.269892 -1.301576 16 1 0 1.312121 -2.125192 0.223851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076067 0.000000 3 C 1.382367 2.115926 0.000000 4 H 2.128983 2.436385 1.074554 0.000000 5 H 2.125816 3.056870 1.072980 1.807423 0.000000 6 C 1.383053 2.116609 2.408027 3.374949 2.696433 7 H 2.126192 3.057138 2.696819 3.751076 2.541696 8 H 2.129683 2.437188 3.374887 4.250528 3.750937 9 C 2.893696 3.586952 2.711614 3.496539 2.782620 10 H 3.586966 4.435642 3.230151 4.057944 2.926543 11 C 2.713828 3.232930 3.188731 4.063553 3.466026 12 H 2.787126 2.932069 3.468329 4.173278 4.022098 13 H 3.499068 4.061524 4.063260 5.016364 4.170358 14 C 2.711621 3.230151 2.088865 2.503529 2.427253 15 H 2.782607 2.926520 2.427228 2.567233 3.115230 16 H 3.496575 4.057972 2.503570 2.661568 2.567310 6 7 8 9 10 6 C 0.000000 7 H 1.073012 0.000000 8 H 1.074571 1.807272 0.000000 9 C 2.713845 2.787162 3.499100 0.000000 10 H 3.232965 2.932129 4.061574 1.076067 0.000000 11 C 2.091795 2.431143 2.506867 1.383052 2.116620 12 H 2.431134 3.119261 2.571123 2.126178 3.057137 13 H 2.506841 2.571099 2.666526 2.129684 2.437207 14 C 3.188753 3.468371 4.063293 1.382370 2.115917 15 H 3.466039 4.022129 4.170386 2.125830 3.056874 16 H 4.063595 4.173344 5.016411 2.128984 2.436371 11 12 13 14 15 11 C 0.000000 12 H 1.073011 0.000000 13 H 1.074569 1.807283 0.000000 14 C 2.408029 2.696801 3.374890 0.000000 15 H 2.696448 2.541691 3.750955 1.072981 0.000000 16 H 3.374950 3.751055 4.250531 1.074556 1.807415 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 -1.417679 -0.000673 -0.289052 2 1 0 -1.800730 -0.001434 -1.294631 3 6 0 -1.012064 -1.203837 0.257585 4 1 0 -1.314758 -2.125488 -0.204586 5 1 0 -0.836313 -1.270055 1.314000 6 6 0 -1.013946 1.204190 0.256973 7 1 0 -0.840660 1.271637 1.313749 8 1 0 -1.317401 2.125039 -0.206335 9 6 0 1.417683 -0.000428 0.289049 10 1 0 1.800753 -0.001136 1.294622 11 6 0 1.013728 1.204357 -0.256976 12 1 0 0.840420 1.271747 -1.313752 13 1 0 1.316999 2.125265 0.206331 14 6 0 1.012279 -1.203671 -0.257578 15 1 0 0.836510 -1.269941 -1.313988 16 1 0 1.315172 -2.125265 0.204581 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5954261 3.9014859 2.4277784 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 230.5962322202 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chari_d) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000001 -0.006580 0.000022 Ang= -0.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618534039 A.U. after 12 cycles NFock= 12 Conv=0.20D-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 -0.002930692 0.000691816 -0.000781078 2 1 0.000126027 0.000023560 0.000095095 3 6 0.006505878 -0.001945089 -0.000823587 4 1 -0.000514274 -0.000442533 0.000269241 5 1 -0.001067793 -0.000286754 0.000471373 6 6 0.006234980 0.001287386 -0.001176926 7 1 -0.000834446 0.000262590 0.000416179 8 1 -0.000469601 0.000406845 0.000213462 9 6 0.002930595 0.000688357 0.000780972 10 1 -0.000126319 0.000025687 -0.000095189 11 6 -0.006237766 0.001285100 0.001177587 12 1 0.000834975 0.000265664 -0.000416355 13 1 0.000471934 0.000407975 -0.000214842 14 6 -0.006504648 -0.001944800 0.000822585 15 1 0.001069501 -0.000284174 -0.000470868 16 1 0.000511649 -0.000441629 -0.000267648 ------------------------------------------------------------------- Cartesian Forces: Max 0.006505878 RMS 0.002059139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003706538 RMS 0.000825891 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 --- -0.04977 0.00816 0.01449 0.01857 0.02389 Eigenvalues --- 0.02438 0.03562 0.04608 0.06029 0.06150 Eigenvalues --- 0.06267 0.06327 0.06899 0.07165 0.07305 Eigenvalues --- 0.07842 0.08000 0.08008 0.08431 0.08450 Eigenvalues --- 0.09092 0.09406 0.11327 0.14188 0.14968 Eigenvalues --- 0.15309 0.16925 0.22067 0.36482 0.36482 Eigenvalues --- 0.36696 0.36697 0.36697 0.36701 0.36864 Eigenvalues --- 0.36866 0.36866 0.36868 0.44419 0.48010 Eigenvalues --- 0.48865 0.49007 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A12 1 -0.62168 0.61160 -0.11257 -0.11257 0.11052 A19 R12 R2 R11 R3 1 0.11052 -0.09036 -0.09036 0.08971 0.08971 RFO step: Lambda0=6.361129273D-09 Lambda=-1.60884569D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01986639 RMS(Int)= 0.00036927 Iteration 2 RMS(Cart)= 0.00026766 RMS(Int)= 0.00026365 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03347 -0.00013 0.00000 -0.00056 -0.00056 2.03291 R2 2.61229 0.00294 0.00000 0.01189 0.01189 2.62418 R3 2.61359 0.00217 0.00000 0.01077 0.01077 2.62436 R4 2.03061 0.00040 0.00000 0.00238 0.00238 2.03300 R5 2.02764 0.00032 0.00000 0.00166 0.00166 2.02930 R6 3.94738 -0.00346 0.00000 -0.14486 -0.14486 3.80253 R7 2.02770 0.00030 0.00000 0.00165 0.00165 2.02935 R8 2.03064 0.00039 0.00000 0.00231 0.00231 2.03296 R9 3.95292 -0.00371 0.00000 -0.14709 -0.14709 3.80583 R10 2.03347 -0.00013 0.00000 -0.00056 -0.00056 2.03291 R11 2.61359 0.00217 0.00000 0.01077 0.01078 2.62436 R12 2.61230 0.00294 0.00000 0.01189 0.01189 2.62419 R13 2.02770 0.00030 0.00000 0.00165 0.00165 2.02935 R14 2.03064 0.00039 0.00000 0.00232 0.00232 2.03296 R15 2.02764 0.00032 0.00000 0.00166 0.00166 2.02930 R16 2.03062 0.00040 0.00000 0.00238 0.00238 2.03300 A1 2.06390 -0.00009 0.00000 -0.00124 -0.00133 2.06258 A2 2.06402 -0.00014 0.00000 -0.00178 -0.00186 2.06216 A3 2.11351 0.00016 0.00000 -0.00849 -0.00916 2.10435 A4 2.08723 0.00010 0.00000 -0.00634 -0.00676 2.08048 A5 2.08416 -0.00026 0.00000 -0.00923 -0.01006 2.07410 A6 1.75866 -0.00005 0.00000 0.01940 0.01952 1.77818 A7 2.00058 -0.00027 0.00000 -0.01288 -0.01345 1.98712 A8 1.73857 0.00026 0.00000 0.01285 0.01282 1.75139 A9 1.65498 0.00068 0.00000 0.02513 0.02520 1.68018 A10 2.08372 -0.00019 0.00000 -0.00877 -0.00956 2.07415 A11 2.08735 0.00003 0.00000 -0.00677 -0.00717 2.08018 A12 1.75792 0.00011 0.00000 0.01966 0.01978 1.77770 A13 2.00025 -0.00022 0.00000 -0.01229 -0.01283 1.98742 A14 1.65633 0.00044 0.00000 0.02388 0.02394 1.68027 A15 1.73933 0.00021 0.00000 0.01243 0.01240 1.75173 A16 2.06404 -0.00014 0.00000 -0.00180 -0.00188 2.06216 A17 2.06389 -0.00009 0.00000 -0.00122 -0.00131 2.06258 A18 2.11351 0.00016 0.00000 -0.00849 -0.00916 2.10435 A19 1.75794 0.00011 0.00000 0.01964 0.01976 1.77770 A20 1.65632 0.00044 0.00000 0.02389 0.02395 1.68027 A21 1.73930 0.00021 0.00000 0.01246 0.01243 1.75173 A22 2.08370 -0.00018 0.00000 -0.00875 -0.00954 2.07415 A23 2.08735 0.00002 0.00000 -0.00678 -0.00718 2.08018 A24 2.00027 -0.00022 0.00000 -0.01232 -0.01285 1.98742 A25 1.75866 -0.00005 0.00000 0.01941 0.01953 1.77818 A26 1.65495 0.00068 0.00000 0.02515 0.02522 1.68017 A27 1.73861 0.00026 0.00000 0.01281 0.01278 1.75139 A28 2.08417 -0.00027 0.00000 -0.00925 -0.01007 2.07410 A29 2.08723 0.00010 0.00000 -0.00634 -0.00675 2.08048 A30 2.00056 -0.00027 0.00000 -0.01287 -0.01344 1.98712 D1 -0.27811 -0.00046 0.00000 -0.03305 -0.03291 -0.31102 D2 -2.90452 0.00054 0.00000 0.03179 0.03162 -2.87290 D3 1.60096 -0.00014 0.00000 -0.00716 -0.00713 1.59383 D4 -3.10797 -0.00022 0.00000 0.00900 0.00907 -3.09889 D5 0.54881 0.00079 0.00000 0.07384 0.07360 0.62241 D6 -1.22889 0.00010 0.00000 0.03489 0.03485 -1.19404 D7 2.90203 -0.00045 0.00000 -0.02990 -0.02975 2.87229 D8 0.27712 0.00042 0.00000 0.03324 0.03310 0.31022 D9 -1.60244 0.00009 0.00000 0.00786 0.00782 -1.59461 D10 -0.55132 -0.00068 0.00000 -0.07186 -0.07162 -0.62294 D11 3.10695 0.00019 0.00000 -0.00872 -0.00878 3.09817 D12 1.22740 -0.00015 0.00000 -0.03410 -0.03405 1.19334 D13 0.96438 -0.00024 0.00000 -0.00587 -0.00596 0.95842 D14 -1.15061 -0.00014 0.00000 -0.00726 -0.00739 -1.15800 D15 3.10798 -0.00007 0.00000 -0.00205 -0.00209 3.10589 D16 3.10797 -0.00007 0.00000 -0.00205 -0.00208 3.10589 D17 0.99298 0.00004 0.00000 -0.00344 -0.00352 0.98947 D18 -1.03161 0.00011 0.00000 0.00177 0.00179 -1.02982 D19 -1.15060 -0.00014 0.00000 -0.00727 -0.00740 -1.15800 D20 3.01760 -0.00004 0.00000 -0.00867 -0.00884 3.00876 D21 0.99300 0.00004 0.00000 -0.00346 -0.00353 0.98947 D22 -0.96165 0.00015 0.00000 0.00414 0.00424 -0.95741 D23 1.15306 0.00010 0.00000 0.00578 0.00591 1.15897 D24 -3.10539 0.00002 0.00000 0.00083 0.00087 -3.10452 D25 1.15308 0.00010 0.00000 0.00575 0.00589 1.15897 D26 -3.01539 0.00006 0.00000 0.00739 0.00756 -3.00783 D27 -0.99065 -0.00003 0.00000 0.00245 0.00252 -0.98813 D28 -3.10538 0.00002 0.00000 0.00083 0.00086 -3.10452 D29 -0.99067 -0.00003 0.00000 0.00247 0.00253 -0.98813 D30 1.03407 -0.00011 0.00000 -0.00248 -0.00251 1.03156 D31 -1.60245 0.00009 0.00000 0.00786 0.00783 -1.59462 D32 2.90203 -0.00045 0.00000 -0.02990 -0.02975 2.87228 D33 0.27709 0.00042 0.00000 0.03327 0.03312 0.31021 D34 1.22739 -0.00015 0.00000 -0.03410 -0.03405 1.19334 D35 -0.55132 -0.00068 0.00000 -0.07187 -0.07163 -0.62295 D36 3.10693 0.00019 0.00000 -0.00870 -0.00876 3.09817 D37 1.60099 -0.00015 0.00000 -0.00719 -0.00716 1.59383 D38 -2.90452 0.00054 0.00000 0.03180 0.03162 -2.87290 D39 -0.27813 -0.00046 0.00000 -0.03303 -0.03289 -0.31102 D40 -1.22887 0.00010 0.00000 0.03487 0.03483 -1.19404 D41 0.54880 0.00079 0.00000 0.07386 0.07361 0.62241 D42 -3.10800 -0.00022 0.00000 0.00903 0.00910 -3.09890 Item Value Threshold Converged? Maximum Force 0.003707 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.072009 0.001800 NO RMS Displacement 0.019838 0.001200 NO Predicted change in Energy=-8.681479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402411 -0.000341 -0.308508 2 1 0 -1.773671 -0.000405 -1.318187 3 6 0 -0.978298 -1.206118 0.234266 4 1 0 -1.287444 -2.127256 -0.227592 5 1 0 -0.844300 -1.276936 1.297374 6 6 0 -0.979553 1.206072 0.234074 7 1 0 -0.846088 1.277436 1.297241 8 1 0 -1.289290 2.126595 -0.228566 9 6 0 1.402408 0.000032 0.308506 10 1 0 1.773672 0.000077 1.318183 11 6 0 0.979234 1.206328 -0.234091 12 1 0 0.845750 1.277645 -1.297258 13 1 0 1.288730 2.126938 0.228539 14 6 0 0.978608 -1.205863 -0.234251 15 1 0 0.844626 -1.276730 -1.297358 16 1 0 1.288000 -2.126914 0.227617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075772 0.000000 3 C 1.388659 2.120488 0.000000 4 H 2.131556 2.439120 1.075816 0.000000 5 H 2.126039 3.055228 1.073857 1.801372 0.000000 6 C 1.388754 2.120312 2.412190 3.379202 2.704483 7 H 2.126179 3.055118 2.704706 3.756572 2.554373 8 H 2.131442 2.438448 3.379039 4.253851 3.756399 9 C 2.871884 3.568418 2.669844 3.471031 2.766984 10 H 3.568421 4.419738 3.194233 4.035517 2.912898 11 C 2.670921 3.195302 3.141844 4.031210 3.440532 12 H 2.768593 2.914655 3.441191 4.157891 4.014259 13 H 3.472172 4.036861 4.030969 4.994286 4.156752 14 C 2.669841 3.194227 2.012210 2.446222 2.381999 15 H 2.766978 2.912888 2.381997 2.532492 3.095982 16 H 3.471030 4.035514 2.446224 2.615363 2.532498 6 7 8 9 10 6 C 0.000000 7 H 1.073885 0.000000 8 H 1.075796 1.801551 0.000000 9 C 2.670919 2.768590 3.472168 0.000000 10 H 3.195304 2.914657 4.036861 1.075772 0.000000 11 C 2.013958 2.383659 2.448085 1.388754 2.120313 12 H 2.383659 3.097376 2.534011 2.126180 3.055119 13 H 2.448088 2.534014 2.618231 2.131442 2.438448 14 C 3.141839 3.441185 4.030964 1.388659 2.120488 15 H 3.440526 4.014252 4.156745 2.126039 3.055228 16 H 4.031207 4.157887 4.994283 2.131556 2.439119 11 12 13 14 15 11 C 0.000000 12 H 1.073884 0.000000 13 H 1.075796 1.801550 0.000000 14 C 2.412191 2.704709 3.379040 0.000000 15 H 2.704483 2.554375 3.756400 1.073858 0.000000 16 H 3.379203 3.756575 4.253852 1.075816 1.801372 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 -1.409223 -0.000144 -0.275716 2 1 0 -1.803930 -0.000143 -1.276461 3 6 0 -0.972755 -1.205991 0.257015 4 1 0 -1.292733 -2.127077 -0.197511 5 1 0 -0.814010 -1.276838 1.316708 6 6 0 -0.973637 1.206199 0.256861 7 1 0 -0.815401 1.277535 1.316626 8 1 0 -1.293935 2.126774 -0.198426 9 6 0 1.409223 -0.000213 0.275715 10 1 0 1.803935 -0.000234 1.276459 11 6 0 0.973698 1.206153 -0.256861 12 1 0 0.815466 1.277499 -1.316625 13 1 0 1.294045 2.126710 0.198428 14 6 0 0.972692 -1.206039 -0.257014 15 1 0 0.813941 -1.276876 -1.316708 16 1 0 1.292627 -2.127141 0.197508 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925998 4.0584371 2.4803042 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 232.0630986800 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chari_d) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000001 -0.004333 0.000056 Ang= -0.50 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) = -231.619284362 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001558433 0.000307394 -0.000793811 2 1 0.000039552 -0.000028061 -0.000137713 3 6 0.000462927 -0.000192318 0.000619016 4 1 -0.000553724 0.000116552 -0.000010286 5 1 -0.000489024 -0.000180231 0.000373826 6 6 0.000190951 -0.000124439 0.000511944 7 1 -0.000391720 0.000187345 0.000325003 8 1 -0.000498913 -0.000086274 -0.000004661 9 6 0.001558438 0.000307027 0.000793558 10 1 -0.000039691 -0.000027863 0.000137822 11 6 -0.000190995 -0.000124789 -0.000511642 12 1 0.000391574 0.000187290 -0.000325137 13 1 0.000498808 -0.000086222 0.000004702 14 6 -0.000462455 -0.000191938 -0.000619271 15 1 0.000489159 -0.000180202 -0.000373702 16 1 0.000553549 0.000116728 0.000010351 ------------------------------------------------------------------- Cartesian Forces: Max 0.001558438 RMS 0.000474549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001465958 RMS 0.000328621 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 --- -0.04945 0.00832 0.01443 0.01969 0.02401 Eigenvalues --- 0.02483 0.03553 0.04527 0.06023 0.06161 Eigenvalues --- 0.06218 0.06403 0.07044 0.07096 0.07285 Eigenvalues --- 0.07744 0.08008 0.08016 0.08450 0.08552 Eigenvalues --- 0.09243 0.09591 0.11507 0.14510 0.14758 Eigenvalues --- 0.15118 0.16981 0.22075 0.36482 0.36483 Eigenvalues --- 0.36696 0.36697 0.36697 0.36701 0.36864 Eigenvalues --- 0.36866 0.36866 0.36871 0.44356 0.47936 Eigenvalues --- 0.48865 0.48999 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A12 1 0.62033 -0.61564 0.11237 0.11236 -0.10941 A19 R12 R2 R11 R3 1 -0.10941 0.09061 0.09061 -0.08969 -0.08969 RFO step: Lambda0=2.410566851D-07 Lambda=-8.28703226D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00494400 RMS(Int)= 0.00000464 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R2 2.62418 0.00067 0.00000 0.00071 0.00071 2.62489 R3 2.62436 0.00036 0.00000 0.00055 0.00055 2.62491 R4 2.03300 0.00006 0.00000 0.00008 0.00008 2.03308 R5 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 R6 3.80253 0.00147 0.00000 0.01765 0.01765 3.82018 R7 2.02935 0.00029 0.00000 0.00071 0.00071 2.03006 R8 2.03296 0.00007 0.00000 0.00011 0.00011 2.03307 R9 3.80583 0.00146 0.00000 0.01403 0.01403 3.81986 R10 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R11 2.62436 0.00036 0.00000 0.00055 0.00055 2.62491 R12 2.62419 0.00066 0.00000 0.00070 0.00070 2.62489 R13 2.02935 0.00029 0.00000 0.00072 0.00072 2.03006 R14 2.03296 0.00007 0.00000 0.00011 0.00011 2.03307 R15 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 R16 2.03300 0.00006 0.00000 0.00008 0.00008 2.03308 A1 2.06258 0.00013 0.00000 0.00031 0.00031 2.06289 A2 2.06216 0.00019 0.00000 0.00065 0.00065 2.06280 A3 2.10435 -0.00037 0.00000 -0.00162 -0.00162 2.10273 A4 2.08048 -0.00037 0.00000 -0.00346 -0.00346 2.07702 A5 2.07410 0.00006 0.00000 0.00075 0.00074 2.07484 A6 1.77818 0.00008 0.00000 0.00022 0.00022 1.77840 A7 1.98712 -0.00004 0.00000 -0.00072 -0.00073 1.98639 A8 1.75139 0.00031 0.00000 0.00317 0.00317 1.75456 A9 1.68018 0.00028 0.00000 0.00304 0.00304 1.68321 A10 2.07415 0.00009 0.00000 0.00081 0.00081 2.07496 A11 2.08018 -0.00037 0.00000 -0.00322 -0.00323 2.07695 A12 1.77770 0.00013 0.00000 0.00079 0.00079 1.77850 A13 1.98742 -0.00004 0.00000 -0.00090 -0.00091 1.98651 A14 1.68027 0.00018 0.00000 0.00275 0.00275 1.68302 A15 1.75173 0.00027 0.00000 0.00261 0.00262 1.75435 A16 2.06216 0.00019 0.00000 0.00065 0.00065 2.06280 A17 2.06258 0.00013 0.00000 0.00031 0.00031 2.06289 A18 2.10435 -0.00037 0.00000 -0.00162 -0.00162 2.10273 A19 1.77770 0.00013 0.00000 0.00079 0.00079 1.77850 A20 1.68027 0.00018 0.00000 0.00275 0.00275 1.68302 A21 1.75173 0.00027 0.00000 0.00261 0.00261 1.75435 A22 2.07415 0.00009 0.00000 0.00081 0.00081 2.07496 A23 2.08018 -0.00037 0.00000 -0.00322 -0.00323 2.07695 A24 1.98742 -0.00004 0.00000 -0.00090 -0.00090 1.98651 A25 1.77818 0.00008 0.00000 0.00022 0.00022 1.77840 A26 1.68017 0.00028 0.00000 0.00304 0.00304 1.68321 A27 1.75139 0.00031 0.00000 0.00317 0.00317 1.75456 A28 2.07410 0.00006 0.00000 0.00075 0.00074 2.07484 A29 2.08048 -0.00037 0.00000 -0.00346 -0.00346 2.07702 A30 1.98712 -0.00004 0.00000 -0.00072 -0.00073 1.98639 D1 -0.31102 -0.00035 0.00000 -0.00392 -0.00391 -0.31493 D2 -2.87290 0.00032 0.00000 0.00269 0.00269 -2.87022 D3 1.59383 -0.00008 0.00000 -0.00135 -0.00135 1.59248 D4 -3.09889 -0.00025 0.00000 -0.00198 -0.00198 -3.10087 D5 0.62241 0.00042 0.00000 0.00462 0.00462 0.62703 D6 -1.19404 0.00002 0.00000 0.00059 0.00059 -1.19346 D7 2.87229 -0.00027 0.00000 -0.00199 -0.00199 2.87030 D8 0.31022 0.00032 0.00000 0.00445 0.00445 0.31466 D9 -1.59461 0.00005 0.00000 0.00208 0.00208 -1.59253 D10 -0.62294 -0.00038 0.00000 -0.00399 -0.00399 -0.62694 D11 3.09817 0.00021 0.00000 0.00245 0.00244 3.10062 D12 1.19334 -0.00005 0.00000 0.00008 0.00008 1.19342 D13 0.95842 0.00031 0.00000 0.00093 0.00093 0.95935 D14 -1.15800 0.00015 0.00000 -0.00086 -0.00086 -1.15886 D15 3.10589 0.00005 0.00000 -0.00156 -0.00156 3.10433 D16 3.10589 0.00005 0.00000 -0.00155 -0.00156 3.10433 D17 0.98947 -0.00012 0.00000 -0.00335 -0.00335 0.98612 D18 -1.02982 -0.00021 0.00000 -0.00404 -0.00405 -1.03387 D19 -1.15800 0.00015 0.00000 -0.00086 -0.00086 -1.15886 D20 3.00876 -0.00002 0.00000 -0.00266 -0.00265 3.00611 D21 0.98947 -0.00012 0.00000 -0.00335 -0.00335 0.98612 D22 -0.95741 -0.00033 0.00000 -0.00180 -0.00180 -0.95921 D23 1.15897 -0.00014 0.00000 0.00012 0.00012 1.15909 D24 -3.10452 -0.00008 0.00000 0.00044 0.00044 -3.10408 D25 1.15897 -0.00014 0.00000 0.00012 0.00012 1.15909 D26 -3.00783 0.00004 0.00000 0.00204 0.00204 -3.00579 D27 -0.98813 0.00011 0.00000 0.00236 0.00236 -0.98577 D28 -3.10452 -0.00008 0.00000 0.00044 0.00044 -3.10408 D29 -0.98813 0.00011 0.00000 0.00236 0.00236 -0.98577 D30 1.03156 0.00017 0.00000 0.00269 0.00269 1.03425 D31 -1.59462 0.00005 0.00000 0.00209 0.00209 -1.59253 D32 2.87228 -0.00027 0.00000 -0.00199 -0.00198 2.87030 D33 0.31021 0.00032 0.00000 0.00445 0.00445 0.31466 D34 1.19334 -0.00005 0.00000 0.00008 0.00008 1.19342 D35 -0.62295 -0.00038 0.00000 -0.00399 -0.00399 -0.62694 D36 3.09817 0.00021 0.00000 0.00245 0.00245 3.10062 D37 1.59383 -0.00008 0.00000 -0.00135 -0.00135 1.59248 D38 -2.87290 0.00032 0.00000 0.00269 0.00268 -2.87021 D39 -0.31102 -0.00035 0.00000 -0.00392 -0.00391 -0.31493 D40 -1.19404 0.00002 0.00000 0.00059 0.00059 -1.19345 D41 0.62241 0.00042 0.00000 0.00462 0.00462 0.62703 D42 -3.09890 -0.00025 0.00000 -0.00198 -0.00197 -3.10087 Item Value Threshold Converged? Maximum Force 0.001466 0.000450 NO RMS Force 0.000329 0.000300 NO Maximum Displacement 0.015503 0.001800 NO RMS Displacement 0.004944 0.001200 NO Predicted change in Energy=-4.133887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407520 -0.000178 -0.307853 2 1 0 -1.777927 -0.000217 -1.318020 3 6 0 -0.982812 -1.205929 0.235466 4 1 0 -1.295648 -2.125512 -0.227109 5 1 0 -0.851898 -1.278164 1.299287 6 6 0 -0.983063 1.205722 0.235362 7 1 0 -0.852041 1.278174 1.299141 8 1 0 -1.295936 2.125150 -0.227483 9 6 0 1.407517 0.000195 0.307852 10 1 0 1.777926 0.000266 1.318017 11 6 0 0.982743 1.205977 -0.235378 12 1 0 0.851702 1.278383 -1.299157 13 1 0 1.295375 2.125492 0.227456 14 6 0 0.983125 -1.205675 -0.235452 15 1 0 0.852228 -1.277957 -1.299272 16 1 0 1.296203 -2.125169 0.227134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075936 0.000000 3 C 1.389032 2.121148 0.000000 4 H 2.129808 2.437121 1.075860 0.000000 5 H 2.127173 3.056300 1.074277 1.801332 0.000000 6 C 1.389043 2.121106 2.411651 3.377678 2.705334 7 H 2.127245 3.056318 2.705416 3.756502 2.556338 8 H 2.129772 2.436959 3.377641 4.250662 3.756427 9 C 2.881584 3.576382 2.678367 3.480217 2.778867 10 H 3.576384 4.426373 3.201327 4.043909 2.924159 11 C 2.678324 3.201299 3.146807 4.036081 3.448487 12 H 2.778755 2.924058 3.448524 4.164961 4.023692 13 H 3.480039 4.043800 4.035910 4.999107 4.164670 14 C 2.678366 3.201325 2.021552 2.457432 2.393322 15 H 2.778865 2.924155 2.393320 2.545831 3.107500 16 H 3.480218 4.043908 2.457434 2.631355 2.545834 6 7 8 9 10 6 C 0.000000 7 H 1.074263 0.000000 8 H 1.075854 1.801386 0.000000 9 C 2.678324 2.778756 3.480039 0.000000 10 H 3.201301 2.924061 4.043802 1.075936 0.000000 11 C 2.021383 2.392988 2.457096 1.389043 2.121106 12 H 2.392988 3.107071 2.545161 2.127245 3.056318 13 H 2.457096 2.545163 2.630944 2.129771 2.436958 14 C 3.146807 3.448524 4.035910 1.389032 2.121148 15 H 3.448486 4.023691 4.164670 2.127173 3.056300 16 H 4.036082 4.164961 4.999107 2.129808 2.437120 11 12 13 14 15 11 C 0.000000 12 H 1.074263 0.000000 13 H 1.075854 1.801386 0.000000 14 C 2.411652 2.705417 3.377641 0.000000 15 H 2.705334 2.556339 3.756427 1.074277 0.000000 16 H 3.377678 3.756503 4.250661 1.075860 1.801332 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 -1.413854 -0.000018 -0.277306 2 1 0 -1.806045 -0.000003 -1.279216 3 6 0 -0.977638 -1.205828 0.256687 4 1 0 -1.300535 -2.125367 -0.199010 5 1 0 -0.823731 -1.278086 1.317424 6 6 0 -0.977579 1.205824 0.256596 7 1 0 -0.823545 1.278253 1.317289 8 1 0 -1.300280 2.125295 -0.199364 9 6 0 1.413854 -0.000014 0.277305 10 1 0 1.806048 0.000002 1.279214 11 6 0 0.977575 1.205826 -0.256596 12 1 0 0.823541 1.278256 -1.317288 13 1 0 1.300274 2.125298 0.199364 14 6 0 0.977642 -1.205825 -0.256687 15 1 0 0.823733 -1.278084 -1.317423 16 1 0 1.300543 -2.125363 0.199009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930331 4.0289129 2.4702891 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 231.7345978411 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chari_d) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000634 -0.000013 Ang= 0.07 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) = -231.619320423 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 0.000319581 0.000002896 -0.000261382 2 1 0.000037764 -0.000004741 0.000046928 3 6 0.000052025 -0.000232419 0.000144454 4 1 -0.000056774 -0.000096365 -0.000017734 5 1 0.000078920 0.000020622 -0.000029743 6 6 0.000077072 0.000228217 0.000129217 7 1 0.000052585 -0.000021405 -0.000019604 8 1 -0.000072673 0.000103208 -0.000001486 9 6 -0.000319573 0.000002828 0.000261346 10 1 -0.000037827 -0.000004755 -0.000046900 11 6 -0.000077040 0.000228280 -0.000129200 12 1 -0.000052596 -0.000021470 0.000019599 13 1 0.000072615 0.000103270 0.000001491 14 6 -0.000051897 -0.000232360 -0.000144469 15 1 -0.000078872 0.000020586 0.000029749 16 1 0.000056688 -0.000096392 0.000017733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319581 RMS 0.000123543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257885 RMS 0.000087649 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 --- -0.04948 0.00817 0.01456 0.01952 0.02400 Eigenvalues --- 0.02402 0.03558 0.04526 0.06035 0.06151 Eigenvalues --- 0.06172 0.06228 0.07042 0.07113 0.07297 Eigenvalues --- 0.07734 0.07998 0.08006 0.08358 0.08555 Eigenvalues --- 0.09252 0.10470 0.11522 0.14744 0.15105 Eigenvalues --- 0.15443 0.16975 0.22075 0.36482 0.36493 Eigenvalues --- 0.36696 0.36697 0.36697 0.36706 0.36864 Eigenvalues --- 0.36866 0.36866 0.36894 0.44388 0.47943 Eigenvalues --- 0.48865 0.48893 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A12 1 0.62147 -0.61445 0.11344 0.11344 -0.10815 A19 R11 R3 R12 R2 1 -0.10815 -0.09087 -0.09087 0.08940 0.08940 RFO step: Lambda0=1.574886957D-10 Lambda=-4.07106440D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00084466 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R2 2.62489 0.00025 0.00000 0.00051 0.00051 2.62540 R3 2.62491 0.00026 0.00000 0.00046 0.00046 2.62537 R4 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R5 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R6 3.82018 -0.00025 0.00000 -0.00158 -0.00158 3.81860 R7 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R8 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R9 3.81986 -0.00023 0.00000 -0.00121 -0.00121 3.81865 R10 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R11 2.62491 0.00026 0.00000 0.00046 0.00046 2.62537 R12 2.62489 0.00025 0.00000 0.00051 0.00051 2.62540 R13 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R14 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R15 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R16 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 A1 2.06289 -0.00005 0.00000 -0.00027 -0.00027 2.06262 A2 2.06280 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A3 2.10273 0.00013 0.00000 0.00090 0.00090 2.10363 A4 2.07702 0.00006 0.00000 0.00003 0.00003 2.07705 A5 2.07484 -0.00002 0.00000 0.00019 0.00019 2.07503 A6 1.77840 -0.00007 0.00000 -0.00083 -0.00083 1.77757 A7 1.98639 0.00000 0.00000 0.00004 0.00004 1.98643 A8 1.75456 0.00001 0.00000 0.00047 0.00047 1.75503 A9 1.68321 0.00001 0.00000 -0.00006 -0.00006 1.68315 A10 2.07496 -0.00003 0.00000 0.00006 0.00006 2.07502 A11 2.07695 0.00006 0.00000 0.00015 0.00015 2.07710 A12 1.77850 -0.00008 0.00000 -0.00099 -0.00099 1.77751 A13 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 A14 1.68302 0.00003 0.00000 0.00013 0.00013 1.68314 A15 1.75435 0.00003 0.00000 0.00062 0.00062 1.75497 A16 2.06280 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A17 2.06289 -0.00005 0.00000 -0.00027 -0.00027 2.06262 A18 2.10273 0.00013 0.00000 0.00090 0.00090 2.10363 A19 1.77850 -0.00008 0.00000 -0.00099 -0.00099 1.77751 A20 1.68302 0.00003 0.00000 0.00013 0.00013 1.68314 A21 1.75435 0.00003 0.00000 0.00062 0.00062 1.75497 A22 2.07496 -0.00003 0.00000 0.00006 0.00006 2.07502 A23 2.07695 0.00006 0.00000 0.00015 0.00015 2.07710 A24 1.98651 -0.00001 0.00000 -0.00004 -0.00004 1.98647 A25 1.77840 -0.00007 0.00000 -0.00083 -0.00083 1.77757 A26 1.68321 0.00001 0.00000 -0.00006 -0.00006 1.68315 A27 1.75456 0.00001 0.00000 0.00047 0.00047 1.75503 A28 2.07484 -0.00002 0.00000 0.00019 0.00019 2.07503 A29 2.07702 0.00006 0.00000 0.00003 0.00003 2.07705 A30 1.98639 0.00000 0.00000 0.00004 0.00004 1.98643 D1 -0.31493 0.00002 0.00000 -0.00010 -0.00010 -0.31503 D2 -2.87022 -0.00004 0.00000 -0.00058 -0.00058 -2.87080 D3 1.59248 0.00001 0.00000 -0.00006 -0.00006 1.59242 D4 -3.10087 -0.00008 0.00000 -0.00134 -0.00134 -3.10221 D5 0.62703 -0.00014 0.00000 -0.00183 -0.00183 0.62521 D6 -1.19346 -0.00009 0.00000 -0.00130 -0.00130 -1.19476 D7 2.87030 0.00002 0.00000 0.00066 0.00066 2.87096 D8 0.31466 0.00000 0.00000 0.00038 0.00038 0.31505 D9 -1.59253 -0.00001 0.00000 0.00022 0.00022 -1.59231 D10 -0.62694 0.00012 0.00000 0.00190 0.00190 -0.62504 D11 3.10062 0.00009 0.00000 0.00161 0.00162 3.10223 D12 1.19342 0.00009 0.00000 0.00145 0.00145 1.19487 D13 0.95935 -0.00008 0.00000 -0.00046 -0.00046 0.95890 D14 -1.15886 -0.00004 0.00000 -0.00042 -0.00042 -1.15928 D15 3.10433 -0.00004 0.00000 -0.00055 -0.00055 3.10379 D16 3.10433 -0.00004 0.00000 -0.00055 -0.00055 3.10379 D17 0.98612 0.00000 0.00000 -0.00051 -0.00051 0.98561 D18 -1.03387 0.00000 0.00000 -0.00064 -0.00064 -1.03451 D19 -1.15886 -0.00004 0.00000 -0.00042 -0.00042 -1.15928 D20 3.00611 0.00000 0.00000 -0.00038 -0.00038 3.00573 D21 0.98612 0.00000 0.00000 -0.00051 -0.00051 0.98561 D22 -0.95921 0.00008 0.00000 0.00004 0.00004 -0.95917 D23 1.15909 0.00004 0.00000 -0.00012 -0.00012 1.15897 D24 -3.10408 0.00004 0.00000 0.00000 0.00000 -3.10407 D25 1.15909 0.00004 0.00000 -0.00012 -0.00012 1.15897 D26 -3.00579 -0.00001 0.00000 -0.00027 -0.00027 -3.00606 D27 -0.98577 -0.00001 0.00000 -0.00015 -0.00015 -0.98592 D28 -3.10408 0.00004 0.00000 0.00000 0.00000 -3.10407 D29 -0.98577 -0.00001 0.00000 -0.00015 -0.00015 -0.98592 D30 1.03425 0.00000 0.00000 -0.00003 -0.00003 1.03422 D31 -1.59253 -0.00001 0.00000 0.00022 0.00022 -1.59231 D32 2.87030 0.00002 0.00000 0.00067 0.00067 2.87096 D33 0.31466 0.00000 0.00000 0.00038 0.00038 0.31505 D34 1.19342 0.00009 0.00000 0.00145 0.00145 1.19487 D35 -0.62694 0.00012 0.00000 0.00190 0.00190 -0.62504 D36 3.10062 0.00009 0.00000 0.00161 0.00162 3.10223 D37 1.59248 0.00001 0.00000 -0.00006 -0.00006 1.59242 D38 -2.87021 -0.00004 0.00000 -0.00059 -0.00059 -2.87080 D39 -0.31493 0.00002 0.00000 -0.00010 -0.00010 -0.31503 D40 -1.19345 -0.00009 0.00000 -0.00130 -0.00130 -1.19476 D41 0.62703 -0.00014 0.00000 -0.00183 -0.00183 0.62521 D42 -3.10087 -0.00008 0.00000 -0.00134 -0.00134 -3.10221 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.003349 0.001800 NO RMS Displacement 0.000845 0.001200 YES Predicted change in Energy=-2.036440D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406107 -0.000118 -0.307942 2 1 0 -1.776156 -0.000096 -1.318161 3 6 0 -0.982369 -1.206460 0.235519 4 1 0 -1.295860 -2.125918 -0.227192 5 1 0 -0.851233 -1.278896 1.299273 6 6 0 -0.982669 1.206258 0.235636 7 1 0 -0.851404 1.278563 1.299376 8 1 0 -1.296372 2.125713 -0.226935 9 6 0 1.406104 0.000255 0.307941 10 1 0 1.776154 0.000386 1.318159 11 6 0 0.982349 1.206513 -0.235652 12 1 0 0.851064 1.278771 -1.299393 13 1 0 1.295811 2.126055 0.226908 14 6 0 0.982682 -1.206205 -0.235506 15 1 0 0.851565 -1.278689 -1.299258 16 1 0 1.296415 -2.125575 0.227217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389304 2.121163 0.000000 4 H 2.130188 2.437215 1.076002 0.000000 5 H 2.127510 3.056431 1.074251 1.801453 0.000000 6 C 1.389288 2.121131 2.412718 3.378712 2.706398 7 H 2.127485 3.056409 2.706341 3.757451 2.557459 8 H 2.130202 2.437217 3.378733 4.251630 3.757502 9 C 2.878862 3.573652 2.676978 3.479596 2.777506 10 H 3.573652 4.423696 3.199693 4.043086 2.922342 11 C 2.676921 3.199544 3.147151 4.036756 3.448953 12 H 2.777293 2.922009 3.448740 4.165429 4.023995 13 H 3.479518 4.042863 4.036811 5.000224 4.165748 14 C 2.676978 3.199692 2.020716 2.457172 2.392504 15 H 2.777505 2.922340 2.392504 2.545301 3.106748 16 H 3.479596 4.043086 2.457173 2.631801 2.545302 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076001 1.801468 0.000000 9 C 2.676922 2.777293 3.479518 0.000000 10 H 3.199545 2.922010 4.042863 1.075861 0.000000 11 C 2.020744 2.392520 2.457148 1.389288 2.121131 12 H 2.392519 3.106766 2.545380 2.127485 3.056409 13 H 2.457148 2.545381 2.631614 2.130202 2.437217 14 C 3.147151 3.448740 4.036811 1.389304 2.121163 15 H 3.448952 4.023995 4.165748 2.127510 3.056431 16 H 4.036756 4.165429 5.000224 2.130188 2.437214 11 12 13 14 15 11 C 0.000000 12 H 1.074245 0.000000 13 H 1.076001 1.801468 0.000000 14 C 2.412718 2.706342 3.378733 0.000000 15 H 2.706398 2.557459 3.757502 1.074251 0.000000 16 H 3.378712 3.757452 4.251630 1.076002 1.801453 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 -1.412413 0.000029 -0.277579 2 1 0 -1.804139 0.000106 -1.279591 3 6 0 -0.977223 -1.206372 0.256624 4 1 0 -1.300730 -2.125785 -0.199229 5 1 0 -0.823211 -1.278831 1.317306 6 6 0 -0.977205 1.206346 0.256755 7 1 0 -0.823045 1.278628 1.317421 8 1 0 -1.300681 2.125845 -0.198948 9 6 0 1.412413 0.000031 0.277579 10 1 0 1.804140 0.000108 1.279590 11 6 0 0.977204 1.206347 -0.256755 12 1 0 0.823043 1.278629 -1.317421 13 1 0 1.300679 2.125846 0.198948 14 6 0 0.977225 -1.206371 -0.256624 15 1 0 0.823212 -1.278830 -1.317305 16 1 0 1.300732 -2.125784 0.199230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895918 4.0334830 2.4711708 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 231.7452414042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\chari_d) new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= 0.01 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) = -231.619322326 A.U. after 9 cycles NFock= 9 Conv=0.99D-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 -0.000022640 0.000003994 -0.000017171 2 1 0.000004886 -0.000002328 -0.000000499 3 6 0.000039278 0.000047291 -0.000008470 4 1 -0.000017668 0.000014665 0.000004046 5 1 0.000007381 0.000026670 -0.000007194 6 6 0.000029019 -0.000051919 -0.000011054 7 1 0.000006526 -0.000022295 -0.000004052 8 1 -0.000020186 -0.000016092 0.000004093 9 6 0.000022625 0.000003978 0.000017148 10 1 -0.000004904 -0.000002336 0.000000512 11 6 -0.000028975 -0.000051905 0.000011055 12 1 -0.000006516 -0.000022309 0.000004047 13 1 0.000020172 -0.000016096 -0.000004095 14 6 -0.000039266 0.000047340 0.000008497 15 1 -0.000007357 0.000026676 0.000007186 16 1 0.000017626 0.000014663 -0.000004048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051919 RMS 0.000021372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072517 RMS 0.000020579 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 --- -0.04948 0.00746 0.01192 0.02118 0.02402 Eigenvalues --- 0.02493 0.03557 0.04529 0.05203 0.06037 Eigenvalues --- 0.06167 0.06230 0.07047 0.07106 0.07320 Eigenvalues --- 0.07737 0.07992 0.08000 0.08348 0.08549 Eigenvalues --- 0.09248 0.10277 0.11517 0.14752 0.15111 Eigenvalues --- 0.16369 0.16975 0.22075 0.36482 0.36491 Eigenvalues --- 0.36696 0.36697 0.36697 0.36756 0.36864 Eigenvalues --- 0.36866 0.36866 0.36888 0.44378 0.47941 Eigenvalues --- 0.48865 0.49754 Eigenvectors required to have negative eigenvalues: R9 R6 A25 A6 A12 1 -0.62283 0.61344 -0.11186 -0.11185 0.11015 A19 R11 R3 R12 R2 1 0.11015 0.09093 0.09093 -0.08945 -0.08945 RFO step: Lambda0=1.660651394D-09 Lambda=-3.37737905D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041107 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R2 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R3 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R4 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R5 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R6 3.81860 -0.00002 0.00000 -0.00029 -0.00029 3.81831 R7 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R9 3.81865 -0.00001 0.00000 -0.00050 -0.00050 3.81816 R10 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R11 2.62537 -0.00007 0.00000 -0.00015 -0.00015 2.62522 R12 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R13 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R14 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R15 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R16 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 A1 2.06262 0.00001 0.00000 0.00025 0.00025 2.06287 A2 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A3 2.10363 -0.00004 0.00000 -0.00051 -0.00051 2.10311 A4 2.07705 -0.00003 0.00000 -0.00012 -0.00012 2.07693 A5 2.07503 0.00001 0.00000 -0.00012 -0.00012 2.07490 A6 1.77757 0.00001 0.00000 0.00001 0.00001 1.77758 A7 1.98643 0.00001 0.00000 0.00015 0.00015 1.98658 A8 1.75503 0.00001 0.00000 0.00028 0.00028 1.75531 A9 1.68315 -0.00001 0.00000 -0.00011 -0.00011 1.68304 A10 2.07502 0.00001 0.00000 -0.00018 -0.00018 2.07484 A11 2.07710 -0.00003 0.00000 -0.00008 -0.00008 2.07702 A12 1.77751 0.00001 0.00000 -0.00002 -0.00002 1.77748 A13 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A14 1.68314 -0.00001 0.00000 -0.00003 -0.00003 1.68312 A15 1.75497 0.00002 0.00000 0.00032 0.00032 1.75529 A16 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A17 2.06262 0.00001 0.00000 0.00025 0.00025 2.06287 A18 2.10363 -0.00004 0.00000 -0.00051 -0.00051 2.10311 A19 1.77751 0.00001 0.00000 -0.00002 -0.00002 1.77748 A20 1.68314 -0.00001 0.00000 -0.00003 -0.00003 1.68312 A21 1.75497 0.00002 0.00000 0.00032 0.00032 1.75529 A22 2.07502 0.00001 0.00000 -0.00018 -0.00018 2.07484 A23 2.07710 -0.00003 0.00000 -0.00008 -0.00008 2.07702 A24 1.98647 0.00001 0.00000 0.00011 0.00011 1.98658 A25 1.77757 0.00001 0.00000 0.00001 0.00001 1.77758 A26 1.68315 -0.00001 0.00000 -0.00011 -0.00011 1.68304 A27 1.75503 0.00001 0.00000 0.00028 0.00028 1.75531 A28 2.07503 0.00001 0.00000 -0.00012 -0.00012 2.07490 A29 2.07705 -0.00003 0.00000 -0.00012 -0.00012 2.07693 A30 1.98643 0.00001 0.00000 0.00015 0.00015 1.98658 D1 -0.31503 -0.00001 0.00000 -0.00036 -0.00036 -0.31539 D2 -2.87080 0.00000 0.00000 -0.00024 -0.00024 -2.87104 D3 1.59242 0.00000 0.00000 -0.00007 -0.00007 1.59235 D4 -3.10221 -0.00001 0.00000 -0.00047 -0.00047 -3.10268 D5 0.62521 0.00000 0.00000 -0.00034 -0.00034 0.62486 D6 -1.19476 0.00001 0.00000 -0.00017 -0.00017 -1.19493 D7 2.87096 0.00000 0.00000 0.00034 0.00034 2.87130 D8 0.31505 0.00001 0.00000 0.00057 0.00057 0.31561 D9 -1.59231 -0.00001 0.00000 0.00023 0.00023 -1.59208 D10 -0.62504 0.00000 0.00000 0.00045 0.00045 -0.62459 D11 3.10223 0.00001 0.00000 0.00067 0.00067 3.10290 D12 1.19487 -0.00001 0.00000 0.00033 0.00033 1.19521 D13 0.95890 0.00003 0.00000 0.00042 0.00042 0.95931 D14 -1.15928 0.00002 0.00000 0.00058 0.00058 -1.15870 D15 3.10379 0.00001 0.00000 0.00039 0.00039 3.10418 D16 3.10379 0.00001 0.00000 0.00039 0.00039 3.10418 D17 0.98561 0.00001 0.00000 0.00056 0.00056 0.98617 D18 -1.03451 -0.00001 0.00000 0.00037 0.00037 -1.03414 D19 -1.15928 0.00002 0.00000 0.00058 0.00058 -1.15870 D20 3.00573 0.00002 0.00000 0.00074 0.00074 3.00647 D21 0.98561 0.00001 0.00000 0.00056 0.00056 0.98617 D22 -0.95917 -0.00003 0.00000 -0.00073 -0.00073 -0.95990 D23 1.15897 -0.00002 0.00000 -0.00093 -0.00093 1.15804 D24 -3.10407 -0.00001 0.00000 -0.00075 -0.00075 -3.10483 D25 1.15897 -0.00002 0.00000 -0.00093 -0.00093 1.15804 D26 -3.00606 -0.00002 0.00000 -0.00114 -0.00114 -3.00720 D27 -0.98592 0.00000 0.00000 -0.00096 -0.00096 -0.98688 D28 -3.10407 -0.00001 0.00000 -0.00075 -0.00075 -3.10483 D29 -0.98592 0.00000 0.00000 -0.00096 -0.00096 -0.98688 D30 1.03422 0.00001 0.00000 -0.00078 -0.00078 1.03343 D31 -1.59231 -0.00001 0.00000 0.00023 0.00023 -1.59208 D32 2.87096 0.00000 0.00000 0.00034 0.00034 2.87131 D33 0.31505 0.00001 0.00000 0.00057 0.00057 0.31561 D34 1.19487 -0.00001 0.00000 0.00033 0.00033 1.19521 D35 -0.62504 0.00000 0.00000 0.00045 0.00045 -0.62459 D36 3.10223 0.00001 0.00000 0.00067 0.00067 3.10290 D37 1.59242 0.00000 0.00000 -0.00007 -0.00007 1.59235 D38 -2.87080 0.00000 0.00000 -0.00024 -0.00024 -2.87104 D39 -0.31503 -0.00001 0.00000 -0.00036 -0.00036 -0.31539 D40 -1.19476 0.00001 0.00000 -0.00017 -0.00017 -1.19493 D41 0.62521 0.00000 0.00000 -0.00034 -0.00034 0.62486 D42 -3.10221 -0.00001 0.00000 -0.00047 -0.00047 -3.10268 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001627 0.001800 YES RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-1.680447D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0207 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R14 R(11,13) 1.076 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1793 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1777 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5289 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.006 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8903 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8475 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8142 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5557 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4375 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8898 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0088 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8436 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8162 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4371 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5524 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1777 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1793 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5289 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8436 -DE/DX = 0.0 ! ! A20 A(6,11,12) 96.4371 -DE/DX = 0.0 ! ! A21 A(6,11,13) 100.5524 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.8898 -DE/DX = 0.0 ! ! A23 A(9,11,13) 119.0088 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8162 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8475 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4375 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5557 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8903 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.006 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8142 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0501 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4847 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2389 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7437 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8217 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4547 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.494 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0509 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2327 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.8121 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7448 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4612 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.9407 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -66.4218 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.8339 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.8339 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.4714 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -59.2729 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.4218 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 172.2156 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.4714 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9566 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 66.4043 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -177.8502 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 66.4043 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -172.2348 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -56.4893 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.8502 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -56.4893 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 59.2562 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2328 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 164.494 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 18.0508 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4612 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -35.8121 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 177.7448 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2389 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.4847 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0501 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.4547 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.8217 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.7437 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406107 -0.000118 -0.307942 2 1 0 -1.776156 -0.000096 -1.318161 3 6 0 -0.982369 -1.206460 0.235519 4 1 0 -1.295860 -2.125918 -0.227192 5 1 0 -0.851233 -1.278896 1.299273 6 6 0 -0.982669 1.206258 0.235636 7 1 0 -0.851404 1.278563 1.299376 8 1 0 -1.296372 2.125713 -0.226935 9 6 0 1.406104 0.000255 0.307941 10 1 0 1.776154 0.000386 1.318159 11 6 0 0.982349 1.206513 -0.235652 12 1 0 0.851064 1.278771 -1.299393 13 1 0 1.295811 2.126055 0.226908 14 6 0 0.982682 -1.206205 -0.235506 15 1 0 0.851565 -1.278689 -1.299258 16 1 0 1.296415 -2.125575 0.227217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075861 0.000000 3 C 1.389304 2.121163 0.000000 4 H 2.130188 2.437215 1.076002 0.000000 5 H 2.127510 3.056431 1.074251 1.801453 0.000000 6 C 1.389288 2.121131 2.412718 3.378712 2.706398 7 H 2.127485 3.056409 2.706341 3.757451 2.557459 8 H 2.130202 2.437217 3.378733 4.251630 3.757502 9 C 2.878862 3.573652 2.676978 3.479596 2.777506 10 H 3.573652 4.423696 3.199693 4.043086 2.922342 11 C 2.676921 3.199544 3.147151 4.036756 3.448953 12 H 2.777293 2.922009 3.448740 4.165429 4.023995 13 H 3.479518 4.042863 4.036811 5.000224 4.165748 14 C 2.676978 3.199692 2.020716 2.457172 2.392504 15 H 2.777505 2.922340 2.392504 2.545301 3.106748 16 H 3.479596 4.043086 2.457173 2.631801 2.545302 6 7 8 9 10 6 C 0.000000 7 H 1.074245 0.000000 8 H 1.076001 1.801468 0.000000 9 C 2.676922 2.777293 3.479518 0.000000 10 H 3.199545 2.922010 4.042863 1.075861 0.000000 11 C 2.020744 2.392520 2.457148 1.389288 2.121131 12 H 2.392519 3.106766 2.545380 2.127485 3.056409 13 H 2.457148 2.545381 2.631614 2.130202 2.437217 14 C 3.147151 3.448740 4.036811 1.389304 2.121163 15 H 3.448952 4.023995 4.165748 2.127510 3.056431 16 H 4.036756 4.165429 5.000224 2.130188 2.437214 11 12 13 14 15 11 C 0.000000 12 H 1.074245 0.000000 13 H 1.076001 1.801468 0.000000 14 C 2.412718 2.706342 3.378733 0.000000 15 H 2.706398 2.557459 3.757502 1.074251 0.000000 16 H 3.378712 3.757452 4.251630 1.076002 1.801453 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 -1.412413 0.000029 -0.277579 2 1 0 -1.804139 0.000106 -1.279591 3 6 0 -0.977223 -1.206372 0.256624 4 1 0 -1.300730 -2.125785 -0.199229 5 1 0 -0.823211 -1.278831 1.317306 6 6 0 -0.977205 1.206346 0.256755 7 1 0 -0.823045 1.278628 1.317421 8 1 0 -1.300681 2.125845 -0.198948 9 6 0 1.412413 0.000031 0.277579 10 1 0 1.804140 0.000108 1.279590 11 6 0 0.977204 1.206347 -0.256755 12 1 0 0.823043 1.278629 -1.317421 13 1 0 1.300679 2.125846 0.198948 14 6 0 0.977225 -1.206371 -0.256624 15 1 0 0.823212 -1.278830 -1.317305 16 1 0 1.300732 -2.125784 0.199230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895918 4.0334830 2.4711708 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57227 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12138 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48825 1.61273 1.62752 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303584 0.407692 0.438472 -0.044487 -0.049697 0.438493 2 H 0.407692 0.468773 -0.042395 -0.002380 0.002274 -0.042400 3 C 0.438472 -0.042395 5.372916 0.387630 0.397061 -0.112722 4 H -0.044487 -0.002380 0.387630 0.471790 -0.024087 0.003382 5 H -0.049697 0.002274 0.397061 -0.024087 0.474376 0.000558 6 C 0.438493 -0.042400 -0.112722 0.003382 0.000558 5.372948 7 H -0.049700 0.002274 0.000558 -0.000042 0.001850 0.397064 8 H -0.044484 -0.002379 0.003382 -0.000062 -0.000042 0.387631 9 C -0.052702 0.000010 -0.055771 0.001084 -0.006375 -0.055777 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055777 0.000218 -0.018447 0.000187 0.000460 0.093316 12 H -0.006378 0.000397 0.000460 -0.000011 -0.000005 -0.020978 13 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010548 14 C -0.055771 0.000219 0.093361 -0.010548 -0.020980 -0.018447 15 H -0.006375 0.000397 -0.020980 -0.000563 0.000957 0.000460 16 H 0.001084 -0.000016 -0.010548 -0.000291 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049700 -0.044484 -0.052702 0.000010 -0.055777 -0.006378 2 H 0.002274 -0.002379 0.000010 0.000004 0.000218 0.000397 3 C 0.000558 0.003382 -0.055771 0.000219 -0.018447 0.000460 4 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 -0.000011 5 H 0.001850 -0.000042 -0.006375 0.000397 0.000460 -0.000005 6 C 0.397064 0.387631 -0.055777 0.000218 0.093316 -0.020978 7 H 0.474370 -0.024084 -0.006378 0.000397 -0.020978 0.000957 8 H -0.024084 0.471775 0.001084 -0.000016 -0.010548 -0.000563 9 C -0.006378 0.001084 5.303584 0.407692 0.438493 -0.049700 10 H 0.000397 -0.000016 0.407692 0.468773 -0.042400 0.002274 11 C -0.020978 -0.010548 0.438493 -0.042400 5.372948 0.397064 12 H 0.000957 -0.000563 -0.049700 0.002274 0.397064 0.474370 13 H -0.000563 -0.000291 -0.044484 -0.002379 0.387631 -0.024084 14 C 0.000460 0.000187 0.438472 -0.042395 -0.112722 0.000558 15 H -0.000005 -0.000011 -0.049697 0.002274 0.000558 0.001850 16 H -0.000011 0.000000 -0.044487 -0.002380 0.003382 -0.000042 13 14 15 16 1 C 0.001084 -0.055771 -0.006375 0.001084 2 H -0.000016 0.000219 0.000397 -0.000016 3 C 0.000187 0.093361 -0.020980 -0.010548 4 H 0.000000 -0.010548 -0.000563 -0.000291 5 H -0.000011 -0.020980 0.000957 -0.000563 6 C -0.010548 -0.018447 0.000460 0.000187 7 H -0.000563 0.000460 -0.000005 -0.000011 8 H -0.000291 0.000187 -0.000011 0.000000 9 C -0.044484 0.438472 -0.049697 -0.044487 10 H -0.002379 -0.042395 0.002274 -0.002380 11 C 0.387631 -0.112722 0.000558 0.003382 12 H -0.024084 0.000558 0.001850 -0.000042 13 H 0.471775 0.003382 -0.000042 -0.000062 14 C 0.003382 5.372916 0.397061 0.387630 15 H -0.000042 0.397061 0.474376 -0.024087 16 H -0.000062 0.387630 -0.024087 0.471790 Mulliken charges: 1 1 C -0.225049 2 H 0.207328 3 C -0.433383 4 H 0.218414 5 H 0.223825 6 C -0.433384 7 H 0.223828 8 H 0.218422 9 C -0.225049 10 H 0.207328 11 C -0.433384 12 H 0.223828 13 H 0.218422 14 C -0.433383 15 H 0.223825 16 H 0.218414 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017722 3 C 0.008856 6 C 0.008866 9 C -0.017722 11 C 0.008866 14 C 0.008856 Electronic spatial extent (au): = 569.9652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3773 YY= -35.6387 ZZ= -36.8762 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4133 YY= 3.3254 ZZ= 2.0879 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0016 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0004 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6962 YYYY= -308.3048 ZZZZ= -86.4891 XXXY= 0.0000 XXXZ= 13.2318 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6496 ZZZY= 0.0000 XXYY= -111.5102 XXZZ= -73.4665 YYZZ= -68.8259 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317452414042D+02 E-N=-1.001830476611D+03 KE= 2.312257246393D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RHF|3-21G|C6H10|ZG1312|24-Nov-2015| 0||# opt=(ts,modredundant) hf/3-21g geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,-1.4061073868,-0.0001179888,-0.307 9423259|H,-1.7761557803,-0.0000960247,-1.3181608816|C,-0.9823691104,-1 .2064599379,0.2355194737|H,-1.2958597512,-2.1259176269,-0.227192058|H, -0.8512333658,-1.278895604,1.2992730256|C,-0.9826690541,1.2062579877,0 .2356357043|H,-0.8514035465,1.2785631184,1.29937606|H,-1.2963723313,2. 1257125622,-0.2269354426|C,1.4061042252,0.0002547653,0.307940859|H,1.7 761535794,0.0003864117,1.3181590433|C,0.9823490504,1.2065128874,-0.235 6518258|H,0.8510642322,1.2787706604,-1.2993930093|H,1.2958114326,2.126 0553823,0.226907924|C,0.9826822523,-1.206205192,-0.2355056397|H,0.8515 648251,-1.2786887063,-1.2992581797|H,1.2964147692,-2.1255746648,0.2272 172727||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=9.935e -009|RMSF=2.137e-005|Dipole=0.,0.0000704,0.|Quadrupole=-4.0868743,2.47 23302,1.6145442,-0.0008524,1.3835045,0.0001764|PG=C01 [X(C6H10)]||@ IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 15:39:42 2015.