Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3768. 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 06-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC opt min 51.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- f) chair IRC opt min 51 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.56613 0.51896 1.11155 H 0.54114 0.88662 2.13338 H 1.60465 0.34775 0.8497 C -0.04089 1.54934 0.19353 H -1.02022 1.89708 0.4773 C 0.52249 2.01169 -0.90177 H 1.49421 1.68274 -1.22185 H 0.03488 2.7348 -1.52749 C -0.86841 -1.71153 -1.20389 H -0.63459 -2.21452 -2.12287 H -1.87572 -1.35155 -1.10072 C 0.03021 -1.54015 -0.25841 H 1.03251 -1.90796 -0.40211 C -0.21141 -0.82669 1.04755 H -1.2709 -0.63728 1.18178 H 0.11644 -1.45704 1.86918 Add virtual bond connecting atoms C14 and C1 Dist= 2.94D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0862 estimate D2E/DX2 ! ! R2 R(1,3) 1.0846 estimate D2E/DX2 ! ! R3 R(1,4) 1.5076 estimate D2E/DX2 ! ! R4 R(1,14) 1.5554 estimate D2E/DX2 ! ! R5 R(4,5) 1.0773 estimate D2E/DX2 ! ! R6 R(4,6) 1.3156 estimate D2E/DX2 ! ! R7 R(6,7) 1.0747 estimate D2E/DX2 ! ! R8 R(6,8) 1.0734 estimate D2E/DX2 ! ! R9 R(9,10) 1.0734 estimate D2E/DX2 ! ! R10 R(9,11) 1.0747 estimate D2E/DX2 ! ! R11 R(9,12) 1.3156 estimate D2E/DX2 ! ! R12 R(12,13) 1.0773 estimate D2E/DX2 ! ! R13 R(12,14) 1.5076 estimate D2E/DX2 ! ! R14 R(14,15) 1.0846 estimate D2E/DX2 ! ! R15 R(14,16) 1.0862 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.6111 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4037 estimate D2E/DX2 ! ! A3 A(2,1,14) 108.6648 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.2672 estimate D2E/DX2 ! ! A5 A(3,1,14) 109.3983 estimate D2E/DX2 ! ! A6 A(4,1,14) 111.4038 estimate D2E/DX2 ! ! A7 A(1,4,5) 115.2289 estimate D2E/DX2 ! ! A8 A(1,4,6) 125.0795 estimate D2E/DX2 ! ! A9 A(5,4,6) 119.6802 estimate D2E/DX2 ! ! A10 A(4,6,7) 121.8437 estimate D2E/DX2 ! ! A11 A(4,6,8) 121.8389 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.3168 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.3168 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.8389 estimate D2E/DX2 ! ! A15 A(11,9,12) 121.8437 estimate D2E/DX2 ! ! A16 A(9,12,13) 119.6803 estimate D2E/DX2 ! ! A17 A(9,12,14) 125.0792 estimate D2E/DX2 ! ! A18 A(13,12,14) 115.2291 estimate D2E/DX2 ! ! A19 A(1,14,12) 111.4036 estimate D2E/DX2 ! ! A20 A(1,14,15) 109.3981 estimate D2E/DX2 ! ! A21 A(1,14,16) 108.665 estimate D2E/DX2 ! ! A22 A(12,14,15) 110.2672 estimate D2E/DX2 ! ! A23 A(12,14,16) 109.404 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.6111 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -52.4878 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 128.7498 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -170.6525 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 10.585 estimate D2E/DX2 ! ! D5 D(14,1,4,5) 67.6778 estimate D2E/DX2 ! ! D6 D(14,1,4,6) -111.0847 estimate D2E/DX2 ! ! D7 D(2,1,14,12) -167.7351 estimate D2E/DX2 ! ! D8 D(2,1,14,15) 70.0925 estimate D2E/DX2 ! ! D9 D(2,1,14,16) -47.1344 estimate D2E/DX2 ! ! D10 D(3,1,14,12) -50.5081 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -172.6806 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 70.0926 estimate D2E/DX2 ! ! D13 D(4,1,14,12) 71.6646 estimate D2E/DX2 ! ! D14 D(4,1,14,15) -50.5078 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -167.7347 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -0.7636 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 178.9389 estimate D2E/DX2 ! ! D18 D(5,4,6,7) -179.475 estimate D2E/DX2 ! ! D19 D(5,4,6,8) 0.2274 estimate D2E/DX2 ! ! D20 D(10,9,12,13) 0.2275 estimate D2E/DX2 ! ! D21 D(10,9,12,14) 178.9378 estimate D2E/DX2 ! ! D22 D(11,9,12,13) -179.4748 estimate D2E/DX2 ! ! D23 D(11,9,12,14) -0.7646 estimate D2E/DX2 ! ! D24 D(9,12,14,1) -111.0749 estimate D2E/DX2 ! ! D25 D(9,12,14,15) 10.5943 estimate D2E/DX2 ! ! D26 D(9,12,14,16) 128.7592 estimate D2E/DX2 ! ! D27 D(13,12,14,1) 67.6864 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -170.6444 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -52.4795 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566126 0.518960 1.111552 2 1 0 0.541144 0.886623 2.133376 3 1 0 1.604651 0.347745 0.849699 4 6 0 -0.040894 1.549344 0.193527 5 1 0 -1.020223 1.897077 0.477297 6 6 0 0.522490 2.011687 -0.901768 7 1 0 1.494212 1.682740 -1.221845 8 1 0 0.034885 2.734802 -1.527490 9 6 0 -0.868409 -1.711529 -1.203894 10 1 0 -0.634594 -2.214517 -2.122870 11 1 0 -1.875717 -1.351549 -1.100720 12 6 0 0.030215 -1.540150 -0.258409 13 1 0 1.032510 -1.907962 -0.402111 14 6 0 -0.211410 -0.826685 1.047546 15 1 0 -1.270902 -0.637279 1.181778 16 1 0 0.116442 -1.457040 1.869184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086243 0.000000 3 H 1.084627 1.751931 0.000000 4 C 1.507625 2.130958 2.140612 0.000000 5 H 2.194991 2.490277 3.070680 1.077279 0.000000 6 C 2.506710 3.237007 2.647151 1.315611 2.072418 7 H 2.767755 3.577660 2.466922 2.092276 3.042270 8 H 3.486648 4.132070 3.716616 2.091160 2.415410 9 C 3.520548 4.458094 3.817575 3.642919 3.983904 10 H 4.401716 5.395837 4.518359 4.459240 4.880039 11 H 3.788872 4.616276 4.336438 3.668356 3.711547 12 C 2.530598 3.445419 2.696461 3.123183 3.668679 13 H 2.898040 3.805238 2.642458 3.668779 4.411960 14 C 1.555448 2.163513 2.171752 2.530600 2.897972 15 H 2.171749 2.551730 3.057672 2.696457 2.642365 16 H 2.163515 2.396440 2.551737 3.445420 3.805188 6 7 8 9 10 6 C 0.000000 7 H 1.074662 0.000000 8 H 1.073398 1.824798 0.000000 9 C 3.986003 4.135621 4.548683 0.000000 10 H 4.548707 4.531255 5.029755 1.073398 0.000000 11 H 4.135497 4.536299 4.531093 1.074663 1.824799 12 C 3.643046 3.668585 4.459349 1.315612 2.091161 13 H 3.984146 3.711909 4.880265 2.072422 2.415413 14 C 3.520623 3.788997 4.401779 2.506707 3.486646 15 H 3.817648 4.336559 4.518422 2.647158 3.716620 16 H 4.458151 4.616376 5.395885 3.237052 4.132108 11 12 13 14 15 11 H 0.000000 12 C 2.092280 0.000000 13 H 3.042275 1.077280 0.000000 14 C 2.767751 1.507625 2.194995 0.000000 15 H 2.466937 2.140612 3.070675 1.084627 0.000000 16 H 3.577731 2.130961 2.490239 1.086243 1.751930 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747211 1.103287 -0.215581 2 1 0 -1.195277 2.046564 0.083400 3 1 0 -0.810316 1.037992 -1.296400 4 6 0 -1.503629 -0.034697 0.421411 5 1 0 -1.627426 0.036940 1.489152 6 6 0 -1.980757 -1.078897 -0.221106 7 1 0 -1.869693 -1.189850 -1.284239 8 1 0 -2.498356 -1.869299 0.288345 9 6 0 1.980643 -1.079005 0.221082 10 1 0 2.498227 -1.869412 -0.288375 11 1 0 1.869445 -1.190035 1.284195 12 6 0 1.503685 -0.034707 -0.421404 13 1 0 1.627608 0.037008 -1.489127 14 6 0 0.747279 1.103279 0.215599 15 1 0 0.810378 1.037970 1.296417 16 1 0 1.195353 2.046557 -0.083367 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2858870 2.4192018 1.8809258 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 220.1069342525 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= 9.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722986. 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) = -231.691214490 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0018 ********************************************************************** 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 -- -11.16869 -11.16860 -11.16809 -11.16784 -11.15402 Alpha occ. eigenvalues -- -11.15399 -1.09839 -1.04673 -0.97567 -0.86589 Alpha occ. eigenvalues -- -0.75554 -0.75467 -0.65071 -0.63539 -0.60169 Alpha occ. eigenvalues -- -0.58872 -0.55891 -0.51462 -0.50538 -0.47009 Alpha occ. eigenvalues -- -0.46746 -0.36035 -0.35603 Alpha virt. eigenvalues -- 0.18800 0.19690 0.28645 0.29369 0.30463 Alpha virt. eigenvalues -- 0.33055 0.33194 0.35020 0.36974 0.37704 Alpha virt. eigenvalues -- 0.38298 0.38628 0.43406 0.50778 0.52654 Alpha virt. eigenvalues -- 0.59617 0.61737 0.85686 0.88261 0.93361 Alpha virt. eigenvalues -- 0.93771 0.95569 1.02060 1.03374 1.05841 Alpha virt. eigenvalues -- 1.08494 1.09172 1.11523 1.12255 1.14962 Alpha virt. eigenvalues -- 1.19644 1.22297 1.28581 1.30653 1.34686 Alpha virt. eigenvalues -- 1.34903 1.36793 1.39956 1.40203 1.44320 Alpha virt. eigenvalues -- 1.46088 1.49259 1.62727 1.63188 1.67375 Alpha virt. eigenvalues -- 1.71107 1.78878 1.97694 2.15452 2.31449 Alpha virt. eigenvalues -- 2.48469 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.459808 0.387472 0.391244 0.271778 -0.041262 -0.079777 2 H 0.387472 0.505124 -0.023456 -0.047682 -0.000871 0.001454 3 H 0.391244 -0.023456 0.498666 -0.048927 0.002244 0.001640 4 C 0.271778 -0.047682 -0.048927 5.272198 0.398892 0.546357 5 H -0.041262 -0.000871 0.002244 0.398892 0.463322 -0.041012 6 C -0.079777 0.001454 0.001640 0.546357 -0.041012 5.184582 7 H -0.002062 0.000054 0.002286 -0.054367 0.002335 0.399675 8 H 0.002598 -0.000060 0.000047 -0.051235 -0.002179 0.396155 9 C 0.000652 -0.000044 0.000194 0.000943 -0.000005 0.000292 10 H -0.000070 0.000001 -0.000001 0.000011 0.000000 0.000022 11 H -0.000022 0.000000 0.000010 0.000170 0.000034 0.000027 12 C -0.092874 0.003887 -0.001928 -0.000444 0.000115 0.000943 13 H 0.000026 -0.000039 0.001774 0.000115 0.000007 -0.000005 14 C 0.243874 -0.044048 -0.041411 -0.092872 0.000026 0.000653 15 H -0.041412 -0.000559 0.002864 -0.001928 0.001774 0.000194 16 H -0.044047 -0.001712 -0.000559 0.003887 -0.000039 -0.000044 7 8 9 10 11 12 1 C -0.002062 0.002598 0.000652 -0.000070 -0.000022 -0.092874 2 H 0.000054 -0.000060 -0.000044 0.000001 0.000000 0.003887 3 H 0.002286 0.000047 0.000194 -0.000001 0.000010 -0.001928 4 C -0.054367 -0.051235 0.000943 0.000011 0.000170 -0.000444 5 H 0.002335 -0.002179 -0.000005 0.000000 0.000034 0.000115 6 C 0.399675 0.396155 0.000292 0.000022 0.000027 0.000943 7 H 0.470031 -0.021781 0.000027 0.000000 0.000002 0.000170 8 H -0.021781 0.468535 0.000022 0.000000 0.000000 0.000011 9 C 0.000027 0.000022 5.184584 0.396154 0.399675 0.546353 10 H 0.000000 0.000000 0.396154 0.468535 -0.021781 -0.051235 11 H 0.000002 0.000000 0.399675 -0.021781 0.470031 -0.054367 12 C 0.000170 0.000011 0.546353 -0.051235 -0.054367 5.272205 13 H 0.000034 0.000000 -0.041012 -0.002179 0.002335 0.398893 14 C -0.000022 -0.000070 -0.079779 0.002598 -0.002062 0.271778 15 H 0.000010 -0.000001 0.001640 0.000047 0.002286 -0.048926 16 H 0.000000 0.000001 0.001455 -0.000060 0.000054 -0.047681 13 14 15 16 1 C 0.000026 0.243874 -0.041412 -0.044047 2 H -0.000039 -0.044048 -0.000559 -0.001712 3 H 0.001774 -0.041411 0.002864 -0.000559 4 C 0.000115 -0.092872 -0.001928 0.003887 5 H 0.000007 0.000026 0.001774 -0.000039 6 C -0.000005 0.000653 0.000194 -0.000044 7 H 0.000034 -0.000022 0.000010 0.000000 8 H 0.000000 -0.000070 -0.000001 0.000001 9 C -0.041012 -0.079779 0.001640 0.001455 10 H -0.002179 0.002598 0.000047 -0.000060 11 H 0.002335 -0.002062 0.002286 0.000054 12 C 0.398893 0.271778 -0.048926 -0.047681 13 H 0.463320 -0.041261 0.002244 -0.000871 14 C -0.041261 5.459807 0.391245 0.387474 15 H 0.002244 0.391245 0.498667 -0.023456 16 H -0.000871 0.387474 -0.023456 0.505121 Mulliken charges: 1 1 C -0.455929 2 H 0.220478 3 H 0.215313 4 C -0.196893 5 H 0.216618 6 C -0.411155 7 H 0.203611 8 H 0.207958 9 C -0.411151 10 H 0.207958 11 H 0.203611 12 C -0.196899 13 H 0.216619 14 C -0.455931 15 H 0.215313 16 H 0.220477 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020137 4 C 0.019724 6 C 0.000415 9 C 0.000418 12 C 0.019721 14 C -0.020141 Electronic spatial extent (au): = 705.5863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3332 Z= 0.0000 Tot= 0.3332 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2027 YY= -37.8137 ZZ= -36.3911 XY= 0.0002 XZ= -0.8033 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4002 YY= 0.9888 ZZ= 2.4114 XY= 0.0002 XZ= -0.8033 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0007 YYY= 0.1874 ZZZ= 0.0000 XYY= 0.0004 XXY= -6.4717 XXZ= -0.0014 XZZ= -0.0002 YZZ= -0.9355 YYZ= 0.0002 XYZ= -0.5795 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -651.1423 YYYY= -270.9279 ZZZZ= -93.0952 XXXY= 0.0038 XXXZ= -7.9302 YYYX= -0.0009 YYYZ= -0.0003 ZZZX= -0.5794 ZZZY= -0.0005 XXYY= -129.7359 XXZZ= -110.8915 YYZZ= -63.1099 XXYZ= 0.0004 YYXZ= -2.2346 ZZXY= 0.0004 N-N= 2.201069342525D+02 E-N=-9.784998149188D+02 KE= 2.312784230819D+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 -0.000065008 0.000037402 -0.000018052 2 1 -0.000018116 -0.000002408 -0.000017989 3 1 -0.000022430 0.000015618 0.000012098 4 6 0.000005122 0.000112414 -0.000361198 5 1 0.000178354 -0.000083513 -0.000134575 6 6 0.000250977 0.000206804 0.000392185 7 1 -0.000172761 0.000113553 0.000150745 8 1 0.000033397 0.000023681 0.000006432 9 6 -0.000123938 -0.000316907 0.000380249 10 1 -0.000030761 -0.000026035 0.000009848 11 1 0.000207255 -0.000143013 0.000052129 12 6 -0.000123564 -0.000009826 -0.000359072 13 1 -0.000208737 0.000109446 -0.000043847 14 6 0.000054263 -0.000027935 -0.000047230 15 1 0.000024326 -0.000017296 -0.000000335 16 1 0.000011624 0.000008015 -0.000021387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392185 RMS 0.000149427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001484935 RMS 0.000354423 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00665 0.00665 0.01731 0.01731 Eigenvalues --- 0.03205 0.03205 0.03205 0.03205 0.04197 Eigenvalues --- 0.04197 0.05439 0.05439 0.09122 0.09122 Eigenvalues --- 0.12689 0.12689 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21954 0.21954 Eigenvalues --- 0.22001 0.22001 0.27193 0.31590 0.31590 Eigenvalues --- 0.35250 0.35250 0.35441 0.35441 0.36325 Eigenvalues --- 0.36325 0.36647 0.36647 0.36804 0.36804 Eigenvalues --- 0.63037 0.63038 RFO step: Lambda=-1.75396861D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04883985 RMS(Int)= 0.00071490 Iteration 2 RMS(Cart)= 0.00107384 RMS(Int)= 0.00000884 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05270 -0.00002 0.00000 -0.00005 -0.00005 2.05265 R2 2.04965 -0.00003 0.00000 -0.00008 -0.00008 2.04957 R3 2.84900 0.00010 0.00000 0.00033 0.00033 2.84933 R4 2.93937 0.00046 0.00000 0.00170 0.00170 2.94107 R5 2.03576 -0.00022 0.00000 -0.00062 -0.00062 2.03514 R6 2.48614 -0.00029 0.00000 -0.00046 -0.00046 2.48569 R7 2.03082 -0.00024 0.00000 -0.00064 -0.00064 2.03017 R8 2.02843 0.00000 0.00000 -0.00001 -0.00001 2.02842 R9 2.02843 0.00000 0.00000 -0.00001 -0.00001 2.02842 R10 2.03082 -0.00024 0.00000 -0.00065 -0.00065 2.03017 R11 2.48615 -0.00029 0.00000 -0.00046 -0.00046 2.48569 R12 2.03576 -0.00023 0.00000 -0.00062 -0.00062 2.03514 R13 2.84900 0.00010 0.00000 0.00033 0.00033 2.84933 R14 2.04965 -0.00003 0.00000 -0.00008 -0.00008 2.04957 R15 2.05270 -0.00002 0.00000 -0.00005 -0.00005 2.05265 A1 1.87817 0.00020 0.00000 -0.00131 -0.00131 1.87686 A2 1.90945 -0.00036 0.00000 -0.00236 -0.00235 1.90711 A3 1.89656 -0.00066 0.00000 -0.00474 -0.00473 1.89182 A4 1.92453 -0.00054 0.00000 -0.00092 -0.00094 1.92358 A5 1.90936 -0.00017 0.00000 0.00155 0.00153 1.91090 A6 1.94436 0.00148 0.00000 0.00742 0.00741 1.95177 A7 2.01112 0.00009 0.00000 0.00057 0.00055 2.01167 A8 2.18305 -0.00008 0.00000 -0.00030 -0.00032 2.18273 A9 2.08881 -0.00001 0.00000 -0.00004 -0.00006 2.08875 A10 2.12657 -0.00007 0.00000 -0.00044 -0.00044 2.12613 A11 2.12649 0.00006 0.00000 0.00037 0.00037 2.12685 A12 2.03011 0.00001 0.00000 0.00009 0.00008 2.03020 A13 2.03011 0.00001 0.00000 0.00009 0.00008 2.03020 A14 2.12649 0.00006 0.00000 0.00037 0.00037 2.12686 A15 2.12657 -0.00007 0.00000 -0.00044 -0.00044 2.12613 A16 2.08882 -0.00001 0.00000 -0.00004 -0.00007 2.08875 A17 2.18304 -0.00008 0.00000 -0.00029 -0.00032 2.18273 A18 2.01113 0.00009 0.00000 0.00057 0.00055 2.01168 A19 1.94436 0.00148 0.00000 0.00742 0.00741 1.95177 A20 1.90936 -0.00016 0.00000 0.00155 0.00154 1.91090 A21 1.89656 -0.00066 0.00000 -0.00475 -0.00474 1.89182 A22 1.92453 -0.00054 0.00000 -0.00092 -0.00094 1.92359 A23 1.90946 -0.00036 0.00000 -0.00236 -0.00235 1.90711 A24 1.87817 0.00020 0.00000 -0.00131 -0.00131 1.87685 D1 -0.91608 -0.00019 0.00000 -0.02994 -0.02993 -0.94602 D2 2.24711 -0.00042 0.00000 -0.04275 -0.04275 2.20436 D3 -2.97845 0.00011 0.00000 -0.02635 -0.02635 -3.00480 D4 0.18474 -0.00012 0.00000 -0.03917 -0.03917 0.14557 D5 1.18120 -0.00032 0.00000 -0.03269 -0.03269 1.14851 D6 -1.93879 -0.00054 0.00000 -0.04551 -0.04551 -1.98430 D7 -2.92753 0.00009 0.00000 -0.02062 -0.02062 -2.94815 D8 1.22334 -0.00011 0.00000 -0.02544 -0.02545 1.19790 D9 -0.82265 0.00012 0.00000 -0.02203 -0.02204 -0.84469 D10 -0.88153 -0.00015 0.00000 -0.02403 -0.02403 -0.90556 D11 -3.01384 -0.00034 0.00000 -0.02885 -0.02886 -3.04270 D12 1.22335 -0.00011 0.00000 -0.02544 -0.02545 1.19790 D13 1.25078 0.00005 0.00000 -0.01922 -0.01920 1.23158 D14 -0.88153 -0.00015 0.00000 -0.02404 -0.02403 -0.90556 D15 -2.92752 0.00008 0.00000 -0.02063 -0.02062 -2.94815 D16 -0.01333 0.00004 0.00000 0.00426 0.00426 -0.00906 D17 3.12307 0.00015 0.00000 0.00761 0.00761 3.13068 D18 -3.13243 -0.00019 0.00000 -0.00909 -0.00909 -3.14152 D19 0.00397 -0.00009 0.00000 -0.00574 -0.00574 -0.00177 D20 0.00397 -0.00009 0.00000 -0.00575 -0.00575 -0.00178 D21 3.12305 0.00015 0.00000 0.00761 0.00761 3.13067 D22 -3.13243 -0.00019 0.00000 -0.00910 -0.00910 -3.14152 D23 -0.01334 0.00004 0.00000 0.00427 0.00426 -0.00908 D24 -1.93862 -0.00054 0.00000 -0.04557 -0.04557 -1.98419 D25 0.18491 -0.00012 0.00000 -0.03922 -0.03922 0.14568 D26 2.24727 -0.00042 0.00000 -0.04281 -0.04280 2.20447 D27 1.18135 -0.00032 0.00000 -0.03274 -0.03274 1.14861 D28 -2.97831 0.00011 0.00000 -0.02639 -0.02639 -3.00470 D29 -0.91594 -0.00019 0.00000 -0.02998 -0.02998 -0.94591 Item Value Threshold Converged? Maximum Force 0.001485 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.161782 0.001800 NO RMS Displacement 0.048692 0.001200 NO Predicted change in Energy=-8.964107D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.560209 0.523362 1.101464 2 1 0 0.519636 0.891231 2.122686 3 1 0 1.603384 0.358187 0.854821 4 6 0 -0.036751 1.554249 0.177143 5 1 0 -1.031768 1.878349 0.431553 6 6 0 0.559246 2.053032 -0.884082 7 1 0 1.550912 1.754308 -1.169613 8 1 0 0.081262 2.779472 -1.513359 9 6 0 -0.899571 -1.757747 -1.187532 10 1 0 -0.676137 -2.263385 -2.107630 11 1 0 -1.916329 -1.437161 -1.054886 12 6 0 0.020932 -1.540565 -0.273365 13 1 0 1.029967 -1.876929 -0.442277 14 6 0 -0.209168 -0.827896 1.035304 15 1 0 -1.268569 -0.648646 1.183181 16 1 0 0.133269 -1.457597 1.851441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086217 0.000000 3 H 1.084587 1.751036 0.000000 4 C 1.507798 2.129388 2.140059 0.000000 5 H 2.195259 2.498237 3.071494 1.076952 0.000000 6 C 2.506448 3.223663 2.643200 1.315369 2.071891 7 H 2.766678 3.556355 2.459724 2.091518 3.041275 8 H 3.486649 4.120492 3.713187 2.091148 2.415273 9 C 3.545972 4.470881 3.861757 3.684578 3.982475 10 H 4.426375 5.410827 4.565629 4.494812 4.871128 11 H 3.824491 4.631662 4.388466 3.741556 3.739593 12 C 2.537867 3.450130 2.717024 3.127964 3.646102 13 H 2.892266 3.808173 2.647076 3.646169 4.372236 14 C 1.556347 2.160776 2.173640 2.537869 2.892222 15 H 2.173640 2.539993 3.060988 2.717027 2.647022 16 H 2.160774 2.395797 2.539992 3.450129 3.808140 6 7 8 9 10 6 C 0.000000 7 H 1.074321 0.000000 8 H 1.073394 1.824553 0.000000 9 C 4.091732 4.282490 4.653446 0.000000 10 H 4.653461 4.688441 5.133929 1.073394 0.000000 11 H 4.282417 4.713851 4.688343 1.074321 1.824553 12 C 3.684657 3.741696 4.494880 1.315369 2.091148 13 H 3.982633 3.739824 4.871276 2.071890 2.415272 14 C 3.546019 3.824567 4.426414 2.506447 3.486649 15 H 3.861806 4.388542 4.565673 2.643208 3.713193 16 H 4.470913 4.631718 5.410854 3.223694 4.120519 11 12 13 14 15 11 H 0.000000 12 C 2.091517 0.000000 13 H 3.041274 1.076951 0.000000 14 C 2.766675 1.507799 2.195261 0.000000 15 H 2.459734 2.140061 3.071492 1.084587 0.000000 16 H 3.556403 2.129391 2.498209 1.086217 1.751035 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.751657 1.094039 -0.201333 2 1 0 -1.192046 2.034193 0.118099 3 1 0 -0.836913 1.043507 -1.281382 4 6 0 -1.502385 -0.048557 0.434542 5 1 0 -1.583085 -0.004834 1.507576 6 6 0 -2.034264 -1.059313 -0.217893 7 1 0 -1.974160 -1.137518 -1.287677 8 1 0 -2.550677 -1.852111 0.289021 9 6 0 2.034197 -1.059377 0.217877 10 1 0 2.550603 -1.852175 -0.289044 11 1 0 1.974014 -1.137636 1.287652 12 6 0 1.502420 -0.048555 -0.434540 13 1 0 1.583203 -0.004775 -1.507564 14 6 0 0.751695 1.094038 0.201347 15 1 0 0.836951 1.043497 1.281396 16 1 0 1.192082 2.034195 -0.118077 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3852724 2.3460431 1.8503864 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 219.5562933418 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= 9.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC opt min 51.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000002 -0.004745 -0.000005 Ang= 0.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722956. 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) = -231.691355457 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000477295 -0.000548371 0.000004094 2 1 0.000066529 0.000100267 0.000151671 3 1 -0.000016732 -0.000199118 -0.000146102 4 6 0.000025512 -0.000124121 0.000084571 5 1 -0.000187810 -0.000352406 -0.000265890 6 6 0.000222916 0.000353781 0.000188956 7 1 0.000014064 -0.000119097 -0.000130543 8 1 0.000034672 0.000015773 0.000041084 9 6 -0.000168264 -0.000402015 0.000145623 10 1 -0.000020693 -0.000027938 0.000044017 11 1 -0.000049091 0.000149634 -0.000082079 12 6 0.000007628 0.000095307 0.000119067 13 1 0.000110896 0.000419985 -0.000204951 14 6 0.000478790 0.000547274 0.000003069 15 1 -0.000020980 0.000232060 -0.000084242 16 1 -0.000020143 -0.000141016 0.000131658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548371 RMS 0.000216669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000918553 RMS 0.000165766 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.41D-04 DEPred=-8.96D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 5.0454D-01 4.4253D-01 Trust test= 1.57D+00 RLast= 1.48D-01 DXMaxT set to 4.43D-01 ITU= 1 0 Eigenvalues --- 0.00107 0.00336 0.00665 0.01730 0.01901 Eigenvalues --- 0.03202 0.03205 0.03205 0.03324 0.04150 Eigenvalues --- 0.04511 0.05433 0.05635 0.09188 0.09244 Eigenvalues --- 0.12722 0.12736 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16028 0.21939 0.21961 Eigenvalues --- 0.22000 0.23635 0.30866 0.31590 0.32724 Eigenvalues --- 0.35250 0.35390 0.35441 0.35533 0.36325 Eigenvalues --- 0.36410 0.36647 0.36801 0.36804 0.37626 Eigenvalues --- 0.63038 0.63606 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.96795314D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.54425 -1.54425 Iteration 1 RMS(Cart)= 0.17818980 RMS(Int)= 0.01199401 Iteration 2 RMS(Cart)= 0.01656557 RMS(Int)= 0.00008680 Iteration 3 RMS(Cart)= 0.00011072 RMS(Int)= 0.00003488 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05265 0.00017 -0.00008 0.00124 0.00117 2.05382 R2 2.04957 0.00005 -0.00012 0.00032 0.00020 2.04977 R3 2.84933 -0.00015 0.00051 -0.00110 -0.00059 2.84873 R4 2.94107 -0.00092 0.00262 -0.00811 -0.00549 2.93558 R5 2.03514 0.00000 -0.00095 -0.00014 -0.00110 2.03405 R6 2.48569 0.00014 -0.00071 0.00043 -0.00028 2.48541 R7 2.03017 0.00008 -0.00099 0.00038 -0.00062 2.02956 R8 2.02842 -0.00003 -0.00001 -0.00020 -0.00021 2.02821 R9 2.02842 -0.00003 -0.00001 -0.00020 -0.00021 2.02821 R10 2.03017 0.00008 -0.00100 0.00038 -0.00062 2.02955 R11 2.48569 0.00014 -0.00071 0.00043 -0.00029 2.48540 R12 2.03514 0.00000 -0.00096 -0.00014 -0.00110 2.03404 R13 2.84933 -0.00015 0.00051 -0.00110 -0.00059 2.84874 R14 2.04957 0.00005 -0.00012 0.00032 0.00020 2.04977 R15 2.05265 0.00017 -0.00008 0.00124 0.00117 2.05382 A1 1.87686 0.00006 -0.00203 0.00116 -0.00089 1.87596 A2 1.90711 0.00008 -0.00362 0.00276 -0.00082 1.90629 A3 1.89182 -0.00011 -0.00731 -0.00245 -0.00975 1.88207 A4 1.92358 -0.00010 -0.00145 -0.00315 -0.00467 1.91891 A5 1.91090 -0.00003 0.00237 -0.00128 0.00105 1.91195 A6 1.95177 0.00009 0.01144 0.00294 0.01437 1.96614 A7 2.01167 0.00005 0.00085 0.00074 0.00149 2.01317 A8 2.18273 -0.00012 -0.00049 -0.00149 -0.00208 2.18065 A9 2.08875 0.00006 -0.00010 0.00075 0.00056 2.08931 A10 2.12613 0.00004 -0.00068 0.00043 -0.00025 2.12588 A11 2.12685 -0.00001 0.00056 -0.00011 0.00045 2.12731 A12 2.03020 -0.00002 0.00013 -0.00033 -0.00020 2.02999 A13 2.03020 -0.00002 0.00013 -0.00033 -0.00020 2.02999 A14 2.12686 -0.00001 0.00057 -0.00011 0.00045 2.12731 A15 2.12613 0.00004 -0.00068 0.00043 -0.00025 2.12588 A16 2.08875 0.00006 -0.00010 0.00076 0.00056 2.08931 A17 2.18273 -0.00012 -0.00049 -0.00149 -0.00207 2.18066 A18 2.01168 0.00005 0.00085 0.00073 0.00149 2.01316 A19 1.95177 0.00010 0.01144 0.00294 0.01437 1.96614 A20 1.91090 -0.00003 0.00238 -0.00128 0.00106 1.91196 A21 1.89182 -0.00011 -0.00732 -0.00245 -0.00975 1.88207 A22 1.92359 -0.00010 -0.00145 -0.00315 -0.00467 1.91891 A23 1.90711 0.00008 -0.00363 0.00275 -0.00082 1.90629 A24 1.87685 0.00006 -0.00203 0.00116 -0.00089 1.87597 D1 -0.94602 -0.00020 -0.04622 -0.09068 -0.13690 -1.08292 D2 2.20436 -0.00018 -0.06602 -0.09090 -0.15692 2.04743 D3 -3.00480 -0.00026 -0.04069 -0.09188 -0.13258 -3.13738 D4 0.14557 -0.00024 -0.06049 -0.09211 -0.15260 -0.00703 D5 1.14851 -0.00022 -0.05048 -0.09005 -0.14052 1.00799 D6 -1.98430 -0.00020 -0.07028 -0.09027 -0.16054 -2.14484 D7 -2.94815 -0.00011 -0.03184 -0.09613 -0.12796 -3.07610 D8 1.19790 -0.00003 -0.03930 -0.09321 -0.13254 1.06536 D9 -0.84469 -0.00001 -0.03403 -0.09250 -0.12657 -0.97126 D10 -0.90556 -0.00012 -0.03710 -0.09685 -0.13393 -1.03949 D11 -3.04270 -0.00004 -0.04456 -0.09393 -0.13852 3.10197 D12 1.19790 -0.00003 -0.03930 -0.09322 -0.13255 1.06535 D13 1.23158 -0.00020 -0.02966 -0.09977 -0.12935 1.10223 D14 -0.90556 -0.00012 -0.03711 -0.09685 -0.13394 -1.03950 D15 -2.94815 -0.00011 -0.03185 -0.09613 -0.12797 -3.07611 D16 -0.00906 0.00012 0.00658 0.01008 0.01666 0.00759 D17 3.13068 0.00003 0.01175 0.00365 0.01539 -3.13712 D18 -3.14152 0.00015 -0.01403 0.00984 -0.00418 3.13749 D19 -0.00177 0.00005 -0.00887 0.00341 -0.00545 -0.00722 D20 -0.00178 0.00005 -0.00888 0.00342 -0.00545 -0.00723 D21 3.13067 0.00003 0.01176 0.00365 0.01540 -3.13712 D22 -3.14152 0.00015 -0.01405 0.00986 -0.00418 3.13748 D23 -0.00908 0.00012 0.00659 0.01009 0.01668 0.00759 D24 -1.98419 -0.00020 -0.07037 -0.09037 -0.16073 -2.14493 D25 0.14568 -0.00024 -0.06057 -0.09221 -0.15279 -0.00711 D26 2.20447 -0.00018 -0.06610 -0.09100 -0.15711 2.04736 D27 1.14861 -0.00022 -0.05056 -0.09015 -0.14069 1.00792 D28 -3.00470 -0.00026 -0.04076 -0.09198 -0.13275 -3.13745 D29 -0.94591 -0.00020 -0.04629 -0.09078 -0.13707 -1.08298 Item Value Threshold Converged? Maximum Force 0.000919 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.534851 0.001800 NO RMS Displacement 0.176958 0.001200 NO Predicted change in Energy=-2.442625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.535448 0.536453 1.080069 2 1 0 0.418997 0.920086 2.090254 3 1 0 1.596496 0.393375 0.906092 4 6 0 -0.015266 1.541641 0.100873 5 1 0 -1.066060 1.753025 0.199478 6 6 0 0.690058 2.159122 -0.821645 7 1 0 1.740977 1.976715 -0.947197 8 1 0 0.247296 2.870652 -1.492179 9 6 0 -1.008789 -1.882628 -1.118575 10 1 0 -0.831008 -2.364249 -2.061106 11 1 0 -2.036781 -1.720192 -0.853420 12 6 0 -0.022806 -1.508569 -0.332627 13 1 0 0.995318 -1.691540 -0.630140 14 6 0 -0.193008 -0.833519 1.004479 15 1 0 -1.247555 -0.696091 1.218032 16 1 0 0.217210 -1.472013 1.782462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086835 0.000000 3 H 1.084694 1.751048 0.000000 4 C 1.507485 2.128979 2.136508 0.000000 5 H 2.195522 2.544448 3.071995 1.076371 0.000000 6 C 2.504690 3.176136 2.631457 1.315220 2.071607 7 H 2.763595 3.477098 2.441827 2.090964 3.040453 8 H 3.485395 4.082649 3.702559 2.091178 2.415719 9 C 3.615336 4.493369 4.008363 3.768256 3.867625 10 H 4.488681 5.439041 4.722449 4.538234 4.702918 11 H 3.930292 4.654797 4.556725 3.954333 3.756878 12 C 2.547444 3.458888 2.788180 3.080870 3.465474 13 H 2.846093 3.814876 2.658626 3.465417 4.099094 14 C 1.553444 2.151415 2.171928 2.547446 2.846131 15 H 2.171935 2.479959 3.061514 2.788193 2.658677 16 H 2.151411 2.420246 2.479945 3.458887 3.814904 6 7 8 9 10 6 C 0.000000 7 H 1.073995 0.000000 8 H 1.073280 1.824065 0.000000 9 C 4.394313 4.741847 4.930619 0.000000 10 H 4.930598 5.167192 5.374999 1.073280 0.000000 11 H 4.741913 5.286527 5.167289 1.073993 1.824062 12 C 3.768192 3.954216 4.538182 1.315218 2.091177 13 H 3.867487 3.756677 4.702791 2.071601 2.415713 14 C 3.615306 3.930236 4.488659 2.504693 3.485397 15 H 4.008349 4.556691 4.722444 2.631465 3.702568 16 H 4.493339 4.654743 5.439019 3.176113 4.082629 11 12 13 14 15 11 H 0.000000 12 C 2.090958 0.000000 13 H 3.040444 1.076368 0.000000 14 C 2.763599 1.507486 2.195518 0.000000 15 H 2.441838 2.136510 3.071992 1.084694 0.000000 16 H 3.477060 2.128978 2.544463 1.086835 1.751049 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763781 1.073584 -0.141256 2 1 0 -1.178916 1.988579 0.273060 3 1 0 -0.934797 1.093816 -1.212192 4 6 0 -1.467152 -0.111629 0.469523 5 1 0 -1.357633 -0.213378 1.535462 6 6 0 -2.188192 -0.985858 -0.198032 7 1 0 -2.322949 -0.914456 -1.261145 8 1 0 -2.671962 -1.811236 0.288431 9 6 0 2.188235 -0.985817 0.198046 10 1 0 2.671995 -1.811212 -0.288399 11 1 0 2.323064 -0.914344 1.261142 12 6 0 1.467124 -0.111652 -0.469511 13 1 0 1.357541 -0.213469 -1.535434 14 6 0 0.763762 1.073585 0.141234 15 1 0 0.934787 1.093855 1.212168 16 1 0 1.178897 1.988563 -0.273120 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7436060 2.1776742 1.7782688 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 218.5673770350 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC opt min 51.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 0.000012 -0.017733 -0.000010 Ang= 2.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722929. 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) = -231.691596342 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029488 -0.001060701 0.000106286 2 1 0.000443465 0.000383238 0.000058966 3 1 0.000123872 -0.000227429 -0.000140194 4 6 -0.000672730 -0.000154581 0.000758438 5 1 -0.000486528 -0.000382718 -0.000392872 6 6 0.000017653 0.000116574 -0.000436454 7 1 0.000428236 -0.000137968 -0.000240100 8 1 -0.000009060 0.000083733 0.000119349 9 6 -0.000159703 0.000005509 -0.000424596 10 1 0.000042412 -0.000112775 0.000083126 11 1 -0.000477656 0.000179384 -0.000046366 12 6 0.000884097 -0.000027536 0.000522932 13 1 0.000357480 0.000496591 -0.000406424 14 6 0.000108690 0.000991605 0.000376008 15 1 -0.000151179 0.000251587 -0.000026658 16 1 -0.000419563 -0.000404513 0.000088558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001060701 RMS 0.000390032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002038304 RMS 0.000501505 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 DE= -2.41D-04 DEPred=-2.44D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 6.46D-01 DXNew= 7.4425D-01 1.9381D+00 Trust test= 9.86D-01 RLast= 6.46D-01 DXMaxT set to 7.44D-01 ITU= 1 1 0 Eigenvalues --- 0.00122 0.00313 0.00665 0.01730 0.01918 Eigenvalues --- 0.03205 0.03205 0.03205 0.03314 0.04066 Eigenvalues --- 0.04439 0.05425 0.05628 0.09308 0.09392 Eigenvalues --- 0.12823 0.12935 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16028 0.21960 0.21978 Eigenvalues --- 0.22000 0.24762 0.31231 0.31590 0.32969 Eigenvalues --- 0.35250 0.35384 0.35441 0.35530 0.36325 Eigenvalues --- 0.36425 0.36647 0.36803 0.36804 0.38103 Eigenvalues --- 0.63038 0.63758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.22059065D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96292 -0.55489 0.59198 Iteration 1 RMS(Cart)= 0.02536228 RMS(Int)= 0.00024001 Iteration 2 RMS(Cart)= 0.00047749 RMS(Int)= 0.00001654 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05382 0.00014 -0.00001 0.00013 0.00012 2.05394 R2 2.04977 0.00017 0.00004 0.00034 0.00038 2.05015 R3 2.84873 0.00007 -0.00017 0.00073 0.00056 2.84929 R4 2.93558 -0.00131 -0.00080 -0.00159 -0.00239 2.93319 R5 2.03405 0.00036 0.00041 0.00037 0.00078 2.03482 R6 2.48541 0.00065 0.00028 0.00047 0.00075 2.48616 R7 2.02956 0.00047 0.00040 0.00053 0.00093 2.03049 R8 2.02821 -0.00002 0.00001 -0.00001 0.00000 2.02820 R9 2.02821 -0.00002 0.00001 -0.00001 0.00000 2.02820 R10 2.02955 0.00047 0.00041 0.00053 0.00094 2.03049 R11 2.48540 0.00066 0.00028 0.00047 0.00075 2.48616 R12 2.03404 0.00037 0.00041 0.00037 0.00078 2.03482 R13 2.84874 0.00007 -0.00017 0.00073 0.00056 2.84929 R14 2.04977 0.00017 0.00004 0.00034 0.00038 2.05015 R15 2.05382 0.00014 -0.00001 0.00013 0.00012 2.05394 A1 1.87596 -0.00035 0.00081 -0.00106 -0.00024 1.87572 A2 1.90629 0.00037 0.00142 -0.00123 0.00017 1.90646 A3 1.88207 0.00102 0.00316 0.00258 0.00573 1.88781 A4 1.91891 0.00075 0.00073 0.00126 0.00204 1.92095 A5 1.91195 0.00033 -0.00095 0.00110 0.00017 1.91212 A6 1.96614 -0.00204 -0.00492 -0.00260 -0.00751 1.95863 A7 2.01317 0.00006 -0.00038 0.00068 0.00034 2.01351 A8 2.18065 -0.00008 0.00027 -0.00045 -0.00015 2.18051 A9 2.08931 0.00002 0.00002 -0.00021 -0.00014 2.08917 A10 2.12588 0.00017 0.00027 0.00050 0.00077 2.12665 A11 2.12731 -0.00013 -0.00023 -0.00042 -0.00065 2.12665 A12 2.02999 -0.00004 -0.00004 -0.00007 -0.00011 2.02988 A13 2.02999 -0.00004 -0.00004 -0.00007 -0.00012 2.02988 A14 2.12731 -0.00013 -0.00023 -0.00042 -0.00065 2.12665 A15 2.12588 0.00017 0.00027 0.00050 0.00077 2.12665 A16 2.08931 0.00002 0.00002 -0.00020 -0.00014 2.08916 A17 2.18066 -0.00008 0.00026 -0.00046 -0.00015 2.18051 A18 2.01316 0.00006 -0.00038 0.00068 0.00035 2.01351 A19 1.96614 -0.00204 -0.00492 -0.00260 -0.00751 1.95863 A20 1.91196 0.00032 -0.00095 0.00110 0.00017 1.91213 A21 1.88207 0.00102 0.00317 0.00258 0.00574 1.88781 A22 1.91891 0.00075 0.00073 0.00127 0.00204 1.92095 A23 1.90629 0.00037 0.00142 -0.00123 0.00017 1.90646 A24 1.87597 -0.00035 0.00081 -0.00106 -0.00024 1.87572 D1 -1.08292 -0.00020 0.02280 -0.03222 -0.00943 -1.09234 D2 2.04743 0.00008 0.03113 -0.02987 0.00126 2.04869 D3 -3.13738 -0.00043 0.02052 -0.03094 -0.01043 3.13538 D4 -0.00703 -0.00015 0.02885 -0.02859 0.00026 -0.00677 D5 1.00799 0.00002 0.02456 -0.03147 -0.00691 1.00108 D6 -2.14484 0.00030 0.03289 -0.02912 0.00378 -2.14106 D7 -3.07610 -0.00011 0.01695 0.02053 0.03747 -3.03864 D8 1.06536 0.00009 0.01998 0.01990 0.03989 1.10525 D9 -0.97126 -0.00023 0.01774 0.01912 0.03687 -0.93439 D10 -1.03949 0.00022 0.01919 0.02131 0.04049 -0.99900 D11 3.10197 0.00042 0.02222 0.02068 0.04292 -3.13830 D12 1.06535 0.00010 0.01998 0.01990 0.03989 1.10525 D13 1.10223 0.00002 0.01617 0.02194 0.03807 1.14030 D14 -1.03950 0.00022 0.01919 0.02131 0.04050 -0.99900 D15 -3.07611 -0.00011 0.01695 0.02053 0.03747 -3.03864 D16 0.00759 0.00000 -0.00314 -0.00093 -0.00406 0.00353 D17 -3.13712 -0.00002 -0.00507 0.00266 -0.00241 -3.13952 D18 3.13749 0.00029 0.00553 0.00152 0.00705 -3.13864 D19 -0.00722 0.00026 0.00360 0.00511 0.00871 0.00149 D20 -0.00723 0.00026 0.00360 0.00512 0.00872 0.00149 D21 -3.13712 -0.00002 -0.00508 0.00267 -0.00240 -3.13952 D22 3.13748 0.00029 0.00554 0.00153 0.00706 -3.13864 D23 0.00759 0.00000 -0.00314 -0.00092 -0.00406 0.00353 D24 -2.14493 0.00030 0.03294 -0.02913 0.00381 -2.14112 D25 -0.00711 -0.00015 0.02889 -0.02861 0.00029 -0.00682 D26 2.04736 0.00008 0.03117 -0.02988 0.00128 2.04864 D27 1.00792 0.00003 0.02460 -0.03148 -0.00688 1.00104 D28 -3.13745 -0.00043 0.02055 -0.03095 -0.01040 3.13533 D29 -1.08298 -0.00020 0.02283 -0.03223 -0.00941 -1.09239 Item Value Threshold Converged? Maximum Force 0.002038 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.070580 0.001800 NO RMS Displacement 0.025314 0.001200 NO Predicted change in Energy=-4.210126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.545617 0.530272 1.079239 2 1 0 0.456346 0.914008 2.092217 3 1 0 1.600930 0.374161 0.881902 4 6 0 -0.017019 1.542213 0.113414 5 1 0 -1.065500 1.757930 0.230087 6 6 0 0.673445 2.152331 -0.825662 7 1 0 1.720321 1.961349 -0.974334 8 1 0 0.221905 2.867401 -1.486506 9 6 0 -0.993994 -1.874253 -1.125592 10 1 0 -0.805011 -2.361533 -2.063020 11 1 0 -2.025022 -1.697067 -0.880413 12 6 0 -0.017230 -1.512470 -0.321917 13 1 0 1.004175 -1.704653 -0.603440 14 6 0 -0.202629 -0.827812 1.008600 15 1 0 -1.258482 -0.671235 1.202649 16 1 0 0.182675 -1.468376 1.797628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086898 0.000000 3 H 1.084895 1.751105 0.000000 4 C 1.507780 2.129408 2.138382 0.000000 5 H 2.196338 2.548676 3.074008 1.076782 0.000000 6 C 2.505208 3.177200 2.633988 1.315618 2.072219 7 H 2.764973 3.478261 2.445206 2.092182 3.041843 8 H 3.485686 4.083867 3.705039 2.091161 2.415581 9 C 3.607413 4.498019 3.977314 3.763224 3.877593 10 H 4.478899 5.439319 4.684564 4.538395 4.721882 11 H 3.925489 4.670271 4.532467 3.938616 3.753784 12 C 2.540242 3.455446 2.761701 3.085546 3.478375 13 H 2.834885 3.797903 2.623704 3.478341 4.119199 14 C 1.552178 2.154626 2.171087 2.540242 2.834906 15 H 2.171089 2.498992 3.061367 2.761705 2.623730 16 H 2.154624 2.416078 2.498989 3.455445 3.797917 6 7 8 9 10 6 C 0.000000 7 H 1.074489 0.000000 8 H 1.073279 1.824418 0.000000 9 C 4.368489 4.701301 4.908355 0.000000 10 H 4.908346 5.123462 5.359914 1.073279 0.000000 11 H 4.701339 5.236452 5.123514 1.074489 1.824418 12 C 3.763184 3.938547 4.538361 1.315617 2.091160 13 H 3.877511 3.753665 4.721804 2.072218 2.415579 14 C 3.607393 3.925454 4.478882 2.505209 3.485687 15 H 3.977300 4.532442 4.684554 2.633992 3.705042 16 H 4.498003 4.670241 5.439305 3.177185 4.083854 11 12 13 14 15 11 H 0.000000 12 C 2.092181 0.000000 13 H 3.041842 1.076781 0.000000 14 C 2.764975 1.507781 2.196338 0.000000 15 H 2.445212 2.138383 3.074008 1.084895 0.000000 16 H 3.478237 2.129408 2.548689 1.086898 1.751105 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760138 1.073544 -0.156578 2 1 0 -1.185823 1.995614 0.230624 3 1 0 -0.909581 1.071852 -1.231130 4 6 0 -1.470629 -0.101461 0.466292 5 1 0 -1.372907 -0.185795 1.535308 6 6 0 -2.175400 -0.993223 -0.196210 7 1 0 -2.293388 -0.943859 -1.263060 8 1 0 -2.663224 -1.811037 0.298902 9 6 0 2.175427 -0.993197 0.196219 10 1 0 2.663250 -1.811017 -0.298884 11 1 0 2.293456 -0.943793 1.263062 12 6 0 1.470612 -0.101474 -0.466287 13 1 0 1.372851 -0.185848 -1.535296 14 6 0 0.760125 1.073544 0.156566 15 1 0 0.909570 1.071871 1.231117 16 1 0 1.185812 1.995606 -0.230654 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7152733 2.1916778 1.7860116 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 218.7015739519 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= 8.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC opt min 51.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000003 0.001729 0.000001 Ang= -0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691652919 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000347969 -0.000381353 0.000386396 2 1 0.000177503 0.000165207 0.000034176 3 1 -0.000041317 -0.000027993 -0.000097798 4 6 0.000066365 -0.000219050 -0.000298901 5 1 -0.000063844 -0.000116174 -0.000014260 6 6 -0.000026270 0.000179067 0.000042557 7 1 0.000039978 -0.000055858 -0.000069211 8 1 -0.000005440 -0.000001016 -0.000015145 9 6 0.000030110 -0.000182574 -0.000018489 10 1 0.000000446 0.000005393 -0.000015256 11 1 -0.000057427 0.000070851 -0.000035169 12 6 -0.000146803 0.000288895 -0.000190822 13 1 0.000061530 0.000118328 -0.000001393 14 6 0.000468403 0.000276971 0.000345922 15 1 0.000009742 0.000055409 -0.000094388 16 1 -0.000165008 -0.000176103 0.000041782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000468403 RMS 0.000169750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000662689 RMS 0.000171300 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -5.66D-05 DEPred=-4.21D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.2517D+00 3.6667D-01 Trust test= 1.34D+00 RLast= 1.22D-01 DXMaxT set to 7.44D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00115 0.00323 0.00665 0.01730 0.01956 Eigenvalues --- 0.03205 0.03205 0.03214 0.03324 0.04108 Eigenvalues --- 0.04365 0.05426 0.05522 0.09201 0.09249 Eigenvalues --- 0.12634 0.12779 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16064 0.20229 0.21968 Eigenvalues --- 0.22000 0.22566 0.28402 0.31590 0.32093 Eigenvalues --- 0.35250 0.35326 0.35441 0.35477 0.36325 Eigenvalues --- 0.36381 0.36647 0.36789 0.36804 0.36928 Eigenvalues --- 0.63038 0.63308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-5.66238156D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19027 0.06048 -0.76184 0.51110 Iteration 1 RMS(Cart)= 0.01993069 RMS(Int)= 0.00019316 Iteration 2 RMS(Cart)= 0.00025961 RMS(Int)= 0.00000959 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05394 0.00008 0.00034 -0.00007 0.00027 2.05421 R2 2.05015 -0.00002 0.00016 -0.00013 0.00003 2.05019 R3 2.84929 0.00008 -0.00021 0.00086 0.00066 2.84995 R4 2.93319 -0.00050 -0.00270 0.00050 -0.00220 2.93099 R5 2.03482 0.00004 0.00019 -0.00008 0.00011 2.03493 R6 2.48616 0.00009 0.00031 -0.00008 0.00022 2.48638 R7 2.03049 0.00006 0.00035 -0.00013 0.00022 2.03071 R8 2.02820 0.00001 -0.00005 0.00008 0.00003 2.02824 R9 2.02820 0.00001 -0.00005 0.00008 0.00003 2.02824 R10 2.03049 0.00006 0.00035 -0.00013 0.00022 2.03071 R11 2.48616 0.00009 0.00031 -0.00008 0.00022 2.48638 R12 2.03482 0.00004 0.00019 -0.00008 0.00011 2.03493 R13 2.84929 0.00008 -0.00021 0.00087 0.00065 2.84995 R14 2.05015 -0.00002 0.00016 -0.00013 0.00003 2.05019 R15 2.05394 0.00008 0.00034 -0.00007 0.00027 2.05421 A1 1.87572 -0.00011 0.00040 -0.00076 -0.00035 1.87537 A2 1.90646 0.00019 0.00103 0.00030 0.00132 1.90778 A3 1.88781 0.00037 0.00107 0.00304 0.00410 1.89191 A4 1.92095 0.00012 -0.00030 -0.00123 -0.00151 1.91944 A5 1.91212 0.00013 -0.00049 0.00028 -0.00020 1.91192 A6 1.95863 -0.00066 -0.00161 -0.00153 -0.00314 1.95549 A7 2.01351 -0.00016 0.00016 -0.00083 -0.00065 2.01286 A8 2.18051 0.00017 -0.00038 0.00109 0.00073 2.18124 A9 2.08917 -0.00002 0.00015 -0.00026 -0.00008 2.08908 A10 2.12665 0.00002 0.00031 -0.00009 0.00021 2.12687 A11 2.12665 -0.00001 -0.00020 0.00007 -0.00012 2.12653 A12 2.02988 -0.00001 -0.00012 0.00002 -0.00009 2.02978 A13 2.02988 -0.00001 -0.00012 0.00002 -0.00009 2.02978 A14 2.12665 -0.00001 -0.00020 0.00007 -0.00012 2.12653 A15 2.12665 0.00002 0.00031 -0.00010 0.00021 2.12687 A16 2.08916 -0.00002 0.00015 -0.00026 -0.00008 2.08908 A17 2.18051 0.00017 -0.00039 0.00109 0.00073 2.18124 A18 2.01351 -0.00016 0.00016 -0.00083 -0.00065 2.01286 A19 1.95863 -0.00066 -0.00161 -0.00153 -0.00314 1.95549 A20 1.91213 0.00013 -0.00049 0.00028 -0.00020 1.91192 A21 1.88781 0.00037 0.00107 0.00304 0.00410 1.89191 A22 1.92095 0.00012 -0.00030 -0.00123 -0.00151 1.91944 A23 1.90646 0.00019 0.00103 0.00030 0.00132 1.90777 A24 1.87572 -0.00011 0.00040 -0.00076 -0.00035 1.87537 D1 -1.09234 -0.00008 -0.02082 -0.00335 -0.02417 -1.11652 D2 2.04869 -0.00006 -0.01726 -0.00785 -0.02511 2.02359 D3 3.13538 -0.00013 -0.02176 -0.00188 -0.02364 3.11174 D4 -0.00677 -0.00011 -0.01820 -0.00638 -0.02457 -0.03134 D5 1.00108 0.00008 -0.01984 -0.00031 -0.02016 0.98093 D6 -2.14106 0.00010 -0.01628 -0.00481 -0.02109 -2.16215 D7 -3.03864 -0.00015 -0.01442 -0.00182 -0.01624 -3.05488 D8 1.10525 0.00006 -0.01264 0.00059 -0.01204 1.09321 D9 -0.93439 -0.00008 -0.01346 -0.00037 -0.01382 -0.94821 D10 -0.99900 -0.00001 -0.01360 -0.00085 -0.01446 -1.01346 D11 -3.13830 0.00020 -0.01182 0.00156 -0.01025 3.13463 D12 1.10525 0.00006 -0.01264 0.00059 -0.01204 1.09321 D13 1.14030 -0.00022 -0.01538 -0.00327 -0.01866 1.12164 D14 -0.99900 -0.00001 -0.01360 -0.00085 -0.01445 -1.01346 D15 -3.03864 -0.00015 -0.01442 -0.00182 -0.01624 -3.05488 D16 0.00353 0.00006 0.00122 0.00108 0.00230 0.00583 D17 -3.13952 -0.00002 -0.00049 0.00211 0.00162 -3.13790 D18 -3.13864 0.00008 0.00494 -0.00360 0.00133 -3.13731 D19 0.00149 0.00000 0.00323 -0.00257 0.00065 0.00214 D20 0.00149 0.00000 0.00323 -0.00257 0.00065 0.00215 D21 -3.13952 -0.00002 -0.00049 0.00211 0.00162 -3.13789 D22 -3.13864 0.00008 0.00494 -0.00361 0.00134 -3.13731 D23 0.00353 0.00006 0.00123 0.00107 0.00230 0.00584 D24 -2.14112 0.00010 -0.01629 -0.00480 -0.02108 -2.16220 D25 -0.00682 -0.00011 -0.01821 -0.00636 -0.02457 -0.03139 D26 2.04864 -0.00006 -0.01727 -0.00783 -0.02510 2.02354 D27 1.00104 0.00008 -0.01985 -0.00030 -0.02015 0.98088 D28 3.13533 -0.00013 -0.02178 -0.00187 -0.02364 3.11170 D29 -1.09239 -0.00008 -0.02084 -0.00333 -0.02417 -1.11656 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.061658 0.001800 NO RMS Displacement 0.019869 0.001200 NO Predicted change in Energy=-1.593778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544628 0.530106 1.080103 2 1 0 0.451088 0.920559 2.090277 3 1 0 1.600980 0.374363 0.888011 4 6 0 -0.014006 1.534483 0.103577 5 1 0 -1.068093 1.732857 0.199143 6 6 0 0.685488 2.158059 -0.820014 7 1 0 1.738040 1.983774 -0.948594 8 1 0 0.235898 2.867657 -1.488075 9 6 0 -1.003900 -1.881832 -1.118235 10 1 0 -0.818791 -2.361978 -2.060126 11 1 0 -2.034754 -1.726408 -0.857543 12 6 0 -0.022828 -1.502501 -0.327815 13 1 0 0.998047 -1.672025 -0.625576 14 6 0 -0.201410 -0.827844 1.009120 15 1 0 -1.256620 -0.673092 1.208165 16 1 0 0.186759 -1.473912 1.792432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087040 0.000000 3 H 1.084913 1.751007 0.000000 4 C 1.508127 2.130773 2.137615 0.000000 5 H 2.196262 2.558149 3.073109 1.076840 0.000000 6 C 2.506096 3.171143 2.633828 1.315735 2.072324 7 H 2.766404 3.467190 2.445834 2.092509 3.042145 8 H 3.486402 4.079473 3.704828 2.091210 2.415548 9 C 3.612211 4.501660 3.987586 3.760841 3.847802 10 H 4.481528 5.441828 4.694078 4.528984 4.683388 11 H 3.936945 4.677124 4.547391 3.954818 3.744000 12 C 2.536874 3.455863 2.763621 3.067482 3.440611 13 H 2.822111 3.794274 2.615755 3.440582 4.067225 14 C 1.551012 2.156750 2.169926 2.536872 2.822125 15 H 2.169926 2.496821 3.060317 2.763619 2.615770 16 H 2.156750 2.427359 2.496821 3.455861 3.794283 6 7 8 9 10 6 C 0.000000 7 H 1.074605 0.000000 8 H 1.073296 1.824478 0.000000 9 C 4.389042 4.742355 4.922553 0.000000 10 H 4.922547 5.163182 5.365510 1.073296 0.000000 11 H 4.742384 5.292232 5.163223 1.074605 1.824478 12 C 3.760807 3.954761 4.528954 1.315735 2.091210 13 H 3.847732 3.743901 4.683320 2.072324 2.415548 14 C 3.612193 3.936916 4.481512 2.506097 3.486402 15 H 3.987569 4.547366 4.694063 2.633829 3.704829 16 H 4.501646 4.677102 5.441816 3.171128 4.079460 11 12 13 14 15 11 H 0.000000 12 C 2.092509 0.000000 13 H 3.042145 1.076840 0.000000 14 C 2.766405 1.508128 2.196262 0.000000 15 H 2.445836 2.137615 3.073109 1.084913 0.000000 16 H 3.467166 2.130773 2.558163 1.087040 1.751007 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760693 1.074403 -0.150887 2 1 0 -1.188845 1.992113 0.244272 3 1 0 -0.917800 1.077954 -1.224358 4 6 0 -1.460501 -0.109363 0.468317 5 1 0 -1.336301 -0.212808 1.532957 6 6 0 -2.186135 -0.986417 -0.191524 7 1 0 -2.329909 -0.918832 -1.254321 8 1 0 -2.665718 -1.810208 0.301764 9 6 0 2.186159 -0.986394 0.191532 10 1 0 2.665742 -1.810190 -0.301747 11 1 0 2.329965 -0.918775 1.254323 12 6 0 1.460487 -0.109374 -0.468313 13 1 0 1.336255 -0.212854 -1.532946 14 6 0 0.760681 1.074402 0.150876 15 1 0 0.917788 1.077966 1.224347 16 1 0 1.188837 1.992105 -0.244294 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7436776 2.1866760 1.7839528 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 218.7344891051 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC opt min 51.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000001 -0.002215 0.000000 Ang= -0.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691666773 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013110 -0.000136326 0.000074834 2 1 -0.000034138 -0.000010720 -0.000064811 3 1 0.000025599 -0.000019522 0.000001058 4 6 0.000012040 0.000173217 -0.000087145 5 1 0.000001298 -0.000031574 -0.000004803 6 6 -0.000018955 -0.000005654 0.000099218 7 1 -0.000014667 -0.000013870 -0.000011168 8 1 -0.000010076 -0.000036620 -0.000014601 9 6 0.000049327 -0.000020580 0.000085814 10 1 0.000006589 0.000039689 -0.000006495 11 1 0.000011154 0.000016983 -0.000010985 12 6 -0.000046421 -0.000143333 -0.000122555 13 1 -0.000001483 0.000031492 0.000004738 14 6 0.000017117 0.000110047 0.000109353 15 1 -0.000023101 0.000017253 0.000014308 16 1 0.000012607 0.000029519 -0.000066760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173217 RMS 0.000058470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101467 RMS 0.000030759 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -1.39D-05 DEPred=-1.59D-05 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 9.18D-02 DXNew= 1.2517D+00 2.7537D-01 Trust test= 8.69D-01 RLast= 9.18D-02 DXMaxT set to 7.44D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00133 0.00330 0.00665 0.01730 0.01919 Eigenvalues --- 0.03205 0.03205 0.03247 0.03317 0.04126 Eigenvalues --- 0.04502 0.05421 0.05456 0.09171 0.09228 Eigenvalues --- 0.12438 0.12760 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16058 0.19613 0.21962 Eigenvalues --- 0.22000 0.22535 0.27917 0.31590 0.32253 Eigenvalues --- 0.35250 0.35441 0.35459 0.35498 0.36325 Eigenvalues --- 0.36385 0.36647 0.36803 0.36804 0.36960 Eigenvalues --- 0.63038 0.63695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.46196656D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88935 0.13170 0.02406 -0.14119 0.09607 Iteration 1 RMS(Cart)= 0.00127128 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05421 -0.00006 0.00003 -0.00019 -0.00016 2.05405 R2 2.05019 0.00003 0.00002 0.00005 0.00007 2.05026 R3 2.84995 0.00008 -0.00012 0.00037 0.00025 2.85019 R4 2.93099 -0.00008 -0.00022 -0.00004 -0.00026 2.93073 R5 2.03493 -0.00001 0.00001 -0.00004 -0.00002 2.03491 R6 2.48638 -0.00010 0.00002 -0.00017 -0.00014 2.48624 R7 2.03071 -0.00001 0.00003 -0.00006 -0.00003 2.03068 R8 2.02824 -0.00001 -0.00001 -0.00001 -0.00003 2.02821 R9 2.02824 -0.00001 -0.00001 -0.00001 -0.00003 2.02821 R10 2.03071 -0.00001 0.00003 -0.00006 -0.00003 2.03068 R11 2.48638 -0.00010 0.00002 -0.00017 -0.00014 2.48624 R12 2.03493 -0.00001 0.00001 -0.00004 -0.00002 2.03491 R13 2.84995 0.00008 -0.00012 0.00037 0.00025 2.85019 R14 2.05019 0.00003 0.00002 0.00005 0.00007 2.05026 R15 2.05421 -0.00006 0.00003 -0.00019 -0.00016 2.05405 A1 1.87537 0.00001 0.00012 0.00002 0.00014 1.87550 A2 1.90778 -0.00002 0.00005 -0.00035 -0.00031 1.90747 A3 1.89191 -0.00001 -0.00032 0.00015 -0.00017 1.89173 A4 1.91944 0.00001 0.00009 0.00011 0.00020 1.91964 A5 1.91192 -0.00001 -0.00007 0.00015 0.00008 1.91200 A6 1.95549 0.00001 0.00013 -0.00007 0.00006 1.95555 A7 2.01286 -0.00002 0.00009 -0.00018 -0.00009 2.01278 A8 2.18124 0.00000 -0.00015 0.00014 0.00000 2.18124 A9 2.08908 0.00002 0.00004 0.00005 0.00009 2.08917 A10 2.12687 0.00000 0.00002 0.00000 0.00002 2.12689 A11 2.12653 -0.00001 -0.00001 -0.00004 -0.00006 2.12648 A12 2.02978 0.00001 -0.00001 0.00004 0.00003 2.02982 A13 2.02978 0.00001 -0.00001 0.00004 0.00003 2.02982 A14 2.12653 -0.00001 -0.00001 -0.00004 -0.00006 2.12648 A15 2.12687 0.00000 0.00002 0.00000 0.00002 2.12689 A16 2.08908 0.00002 0.00004 0.00005 0.00009 2.08917 A17 2.18124 0.00000 -0.00015 0.00014 0.00000 2.18124 A18 2.01286 -0.00002 0.00009 -0.00018 -0.00009 2.01278 A19 1.95549 0.00001 0.00013 -0.00007 0.00006 1.95555 A20 1.91192 -0.00001 -0.00007 0.00015 0.00008 1.91200 A21 1.89191 -0.00001 -0.00032 0.00015 -0.00017 1.89173 A22 1.91944 0.00001 0.00009 0.00011 0.00020 1.91964 A23 1.90777 -0.00002 0.00005 -0.00035 -0.00031 1.90746 A24 1.87537 0.00001 0.00012 0.00002 0.00014 1.87550 D1 -1.11652 0.00000 -0.00083 -0.00046 -0.00128 -1.11780 D2 2.02359 0.00002 -0.00017 -0.00009 -0.00026 2.02332 D3 3.11174 -0.00002 -0.00105 -0.00033 -0.00139 3.11035 D4 -0.03134 0.00001 -0.00040 0.00003 -0.00036 -0.03171 D5 0.98093 -0.00002 -0.00111 -0.00055 -0.00167 0.97926 D6 -2.16215 0.00000 -0.00046 -0.00019 -0.00065 -2.16280 D7 -3.05488 0.00000 -0.00121 -0.00033 -0.00154 -3.05642 D8 1.09321 -0.00002 -0.00136 -0.00053 -0.00190 1.09131 D9 -0.94821 -0.00002 -0.00129 -0.00072 -0.00201 -0.95022 D10 -1.01346 0.00001 -0.00128 -0.00015 -0.00143 -1.01489 D11 3.13463 -0.00001 -0.00144 -0.00035 -0.00179 3.13285 D12 1.09321 -0.00002 -0.00136 -0.00053 -0.00190 1.09131 D13 1.12164 0.00002 -0.00113 0.00005 -0.00108 1.12056 D14 -1.01346 0.00001 -0.00128 -0.00015 -0.00143 -1.01489 D15 -3.05488 0.00000 -0.00121 -0.00033 -0.00154 -3.05642 D16 0.00583 0.00001 0.00000 -0.00010 -0.00010 0.00574 D17 -3.13790 -0.00005 -0.00027 -0.00113 -0.00139 -3.13929 D18 -3.13731 0.00003 0.00069 0.00028 0.00097 -3.13634 D19 0.00214 -0.00002 0.00042 -0.00075 -0.00033 0.00182 D20 0.00215 -0.00002 0.00042 -0.00075 -0.00033 0.00182 D21 -3.13789 -0.00005 -0.00027 -0.00113 -0.00139 -3.13929 D22 -3.13731 0.00003 0.00069 0.00028 0.00097 -3.13634 D23 0.00584 0.00001 0.00000 -0.00010 -0.00010 0.00574 D24 -2.16220 0.00000 -0.00046 -0.00017 -0.00064 -2.16284 D25 -0.03139 0.00001 -0.00040 0.00005 -0.00035 -0.03174 D26 2.02354 0.00002 -0.00017 -0.00008 -0.00025 2.02329 D27 0.98088 -0.00002 -0.00112 -0.00054 -0.00166 0.97923 D28 3.11170 -0.00002 -0.00106 -0.00032 -0.00138 3.11032 D29 -1.11656 0.00000 -0.00083 -0.00044 -0.00127 -1.11783 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003790 0.001800 NO RMS Displacement 0.001271 0.001200 NO Predicted change in Energy=-3.082776D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544500 0.530089 1.080266 2 1 0 0.449909 0.920813 2.090150 3 1 0 1.601079 0.374485 0.889091 4 6 0 -0.013788 1.534302 0.103172 5 1 0 -1.068258 1.731320 0.197178 6 6 0 0.686211 2.158250 -0.819676 7 1 0 1.738980 1.984606 -0.947226 8 1 0 0.236582 2.866689 -1.488918 9 6 0 -1.004490 -1.882137 -1.117752 10 1 0 -0.819663 -2.360846 -2.060414 11 1 0 -2.035253 -1.727609 -0.856233 12 6 0 -0.023154 -1.502231 -0.328062 13 1 0 0.997654 -1.670019 -0.626990 14 6 0 -0.201236 -0.827869 1.009236 15 1 0 -1.256379 -0.673510 1.209148 16 1 0 0.187830 -1.474067 1.791881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086958 0.000000 3 H 1.084951 1.751059 0.000000 4 C 1.508258 2.130602 2.137905 0.000000 5 H 2.196313 2.558338 3.073288 1.076829 0.000000 6 C 2.506147 3.170833 2.634139 1.315659 2.072299 7 H 2.766428 3.466844 2.446133 2.092440 3.042104 8 H 3.486434 4.079420 3.705113 2.091098 2.415489 9 C 3.612407 4.501381 3.988577 3.760877 3.845799 10 H 4.481330 5.441348 4.694849 4.527992 4.680207 11 H 3.937303 4.676680 4.548391 3.955609 3.742852 12 C 2.536916 3.455818 2.764354 3.067015 3.438600 13 H 2.821444 3.794112 2.615840 3.438579 4.064032 14 C 1.550876 2.156444 2.169891 2.536915 2.821455 15 H 2.169891 2.495885 3.060358 2.764353 2.615852 16 H 2.156444 2.427571 2.495886 3.455817 3.794119 6 7 8 9 10 6 C 0.000000 7 H 1.074590 0.000000 8 H 1.073283 1.824473 0.000000 9 C 4.389994 4.744197 4.922334 0.000000 10 H 4.922329 5.164184 5.363710 1.073283 0.000000 11 H 4.744219 5.294682 5.164214 1.074590 1.824473 12 C 3.760852 3.955567 4.527970 1.315659 2.091098 13 H 3.845747 3.742780 4.680157 2.072299 2.415489 14 C 3.612394 3.937282 4.481318 2.506147 3.486434 15 H 3.988565 4.548373 4.694838 2.634139 3.705113 16 H 4.501371 4.676664 5.441340 3.170821 4.079411 11 12 13 14 15 11 H 0.000000 12 C 2.092440 0.000000 13 H 3.042104 1.076829 0.000000 14 C 2.766428 1.508258 2.196313 0.000000 15 H 2.446134 2.137905 3.073288 1.084951 0.000000 16 H 3.466826 2.130601 2.558349 1.086958 1.751059 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760702 1.074496 -0.150483 2 1 0 -1.188632 1.991714 0.245829 3 1 0 -0.918447 1.078962 -1.223896 4 6 0 -1.460204 -0.109748 0.468471 5 1 0 -1.334112 -0.214593 1.532740 6 6 0 -2.186631 -0.986045 -0.191352 7 1 0 -2.331523 -0.917505 -1.253921 8 1 0 -2.664837 -1.810835 0.301574 9 6 0 2.186649 -0.986028 0.191358 10 1 0 2.664854 -1.810822 -0.301561 11 1 0 2.331564 -0.917463 1.253922 12 6 0 1.460194 -0.109756 -0.468468 13 1 0 1.334077 -0.214627 -1.532732 14 6 0 0.760693 1.074495 0.150475 15 1 0 0.918439 1.078970 1.223887 16 1 0 1.188626 1.991708 -0.245846 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7445754 2.1864743 1.7838360 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 218.7359598076 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\myh11\Desktop\Chair Boat\f) chair IRC opt min 51.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000115 0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691666994 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003752 -0.000021112 0.000032994 2 1 -0.000002128 -0.000005313 0.000004927 3 1 -0.000006870 0.000003254 -0.000007087 4 6 -0.000005525 0.000001374 -0.000046657 5 1 0.000002444 -0.000002483 0.000016089 6 6 -0.000001886 -0.000025023 -0.000017813 7 1 0.000002407 0.000009223 0.000005638 8 1 0.000003801 0.000013867 0.000010009 9 6 -0.000002696 0.000029103 -0.000010069 10 1 -0.000001089 -0.000016200 0.000006515 11 1 -0.000000933 -0.000010542 0.000003391 12 6 -0.000009417 0.000011628 -0.000044500 13 1 0.000002841 -0.000002203 0.000016134 14 6 0.000014803 0.000011436 0.000034633 15 1 0.000004143 -0.000000942 -0.000009457 16 1 0.000003857 0.000003932 0.000005252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046657 RMS 0.000015240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028573 RMS 0.000008606 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.21D-07 DEPred=-3.08D-07 R= 7.18D-01 Trust test= 7.18D-01 RLast= 6.71D-03 DXMaxT set to 7.44D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00319 0.00665 0.01730 0.02085 Eigenvalues --- 0.03205 0.03205 0.03290 0.04109 0.04126 Eigenvalues --- 0.04885 0.05376 0.05421 0.09176 0.09228 Eigenvalues --- 0.12673 0.12761 0.15705 0.16000 0.16000 Eigenvalues --- 0.16000 0.16014 0.16072 0.19800 0.21963 Eigenvalues --- 0.22000 0.22569 0.26660 0.31590 0.31972 Eigenvalues --- 0.35250 0.35424 0.35441 0.35703 0.36325 Eigenvalues --- 0.36382 0.36647 0.36804 0.36815 0.36963 Eigenvalues --- 0.63038 0.63701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.50646299D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84206 0.17980 -0.03053 0.00855 0.00012 Iteration 1 RMS(Cart)= 0.00047877 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05405 0.00000 0.00003 -0.00004 -0.00001 2.05405 R2 2.05026 -0.00001 -0.00001 0.00001 0.00000 2.05026 R3 2.85019 0.00002 -0.00003 0.00011 0.00008 2.85027 R4 2.93073 -0.00003 0.00001 -0.00014 -0.00013 2.93060 R5 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R6 2.48624 0.00000 0.00002 -0.00003 -0.00001 2.48623 R7 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R8 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R9 2.02821 0.00000 0.00000 -0.00001 0.00000 2.02821 R10 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R11 2.48624 0.00000 0.00002 -0.00003 -0.00001 2.48623 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.85019 0.00002 -0.00003 0.00010 0.00008 2.85027 R14 2.05026 -0.00001 -0.00001 0.00001 0.00000 2.05026 R15 2.05405 0.00000 0.00003 -0.00004 -0.00001 2.05405 A1 1.87550 0.00000 -0.00003 0.00008 0.00006 1.87556 A2 1.90747 0.00001 0.00008 -0.00001 0.00006 1.90753 A3 1.89173 0.00000 0.00007 -0.00008 -0.00001 1.89172 A4 1.91964 0.00000 -0.00008 0.00003 -0.00005 1.91959 A5 1.91200 0.00001 -0.00002 0.00002 0.00000 1.91200 A6 1.95555 -0.00001 -0.00001 -0.00004 -0.00005 1.95550 A7 2.01278 -0.00002 0.00000 -0.00008 -0.00008 2.01270 A8 2.18124 0.00000 0.00002 -0.00001 0.00001 2.18124 A9 2.08917 0.00001 -0.00001 0.00009 0.00007 2.08925 A10 2.12689 0.00000 -0.00001 0.00002 0.00002 2.12690 A11 2.12648 0.00000 0.00001 -0.00002 -0.00001 2.12647 A12 2.02982 0.00000 -0.00001 0.00000 -0.00001 2.02981 A13 2.02982 0.00000 -0.00001 0.00000 -0.00001 2.02981 A14 2.12648 0.00000 0.00001 -0.00002 -0.00001 2.12647 A15 2.12689 0.00000 -0.00001 0.00002 0.00002 2.12690 A16 2.08917 0.00001 -0.00001 0.00009 0.00007 2.08925 A17 2.18124 0.00000 0.00002 -0.00001 0.00001 2.18124 A18 2.01278 -0.00002 0.00000 -0.00008 -0.00008 2.01270 A19 1.95555 -0.00001 -0.00001 -0.00004 -0.00005 1.95550 A20 1.91200 0.00001 -0.00002 0.00002 0.00000 1.91200 A21 1.89173 0.00000 0.00007 -0.00008 -0.00001 1.89172 A22 1.91964 0.00000 -0.00008 0.00003 -0.00005 1.91959 A23 1.90746 0.00001 0.00008 -0.00001 0.00006 1.90753 A24 1.87550 0.00000 -0.00003 0.00008 0.00006 1.87556 D1 -1.11780 0.00001 -0.00023 0.00013 -0.00009 -1.11790 D2 2.02332 0.00000 -0.00050 0.00014 -0.00036 2.02296 D3 3.11035 0.00000 -0.00019 0.00002 -0.00017 3.11018 D4 -0.03171 -0.00001 -0.00046 0.00003 -0.00044 -0.03214 D5 0.97926 0.00001 -0.00010 0.00000 -0.00010 0.97916 D6 -2.16280 0.00000 -0.00037 0.00001 -0.00037 -2.16317 D7 -3.05642 -0.00001 -0.00042 -0.00021 -0.00064 -3.05706 D8 1.09131 0.00000 -0.00029 -0.00024 -0.00054 1.09078 D9 -0.95022 0.00000 -0.00029 -0.00031 -0.00060 -0.95082 D10 -1.01489 0.00000 -0.00043 -0.00015 -0.00057 -1.01546 D11 3.13285 0.00001 -0.00030 -0.00017 -0.00047 3.13237 D12 1.09131 0.00000 -0.00029 -0.00024 -0.00054 1.09078 D13 1.12056 -0.00001 -0.00055 -0.00012 -0.00067 1.11989 D14 -1.01489 0.00000 -0.00043 -0.00015 -0.00057 -1.01546 D15 -3.05642 -0.00001 -0.00042 -0.00021 -0.00064 -3.05706 D16 0.00574 -0.00001 0.00010 -0.00015 -0.00005 0.00568 D17 -3.13929 0.00002 0.00027 0.00019 0.00047 -3.13883 D18 -3.13634 -0.00001 -0.00018 -0.00014 -0.00033 -3.13667 D19 0.00182 0.00001 -0.00001 0.00020 0.00019 0.00201 D20 0.00182 0.00001 -0.00001 0.00020 0.00019 0.00201 D21 -3.13929 0.00002 0.00027 0.00019 0.00047 -3.13882 D22 -3.13634 -0.00001 -0.00018 -0.00014 -0.00033 -3.13667 D23 0.00574 -0.00001 0.00010 -0.00015 -0.00005 0.00569 D24 -2.16284 0.00000 -0.00037 0.00002 -0.00036 -2.16319 D25 -0.03174 -0.00001 -0.00047 0.00004 -0.00043 -0.03217 D26 2.02329 0.00000 -0.00050 0.00015 -0.00035 2.02294 D27 0.97923 0.00001 -0.00010 0.00001 -0.00009 0.97913 D28 3.11032 0.00000 -0.00019 0.00003 -0.00016 3.11016 D29 -1.11783 0.00001 -0.00023 0.00014 -0.00009 -1.11792 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001275 0.001800 YES RMS Displacement 0.000479 0.001200 YES Predicted change in Energy=-3.145461D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.085 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5083 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5509 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3157 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0746 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0733 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0733 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3157 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.5083 -DE/DX = 0.0 ! ! R14 R(14,15) 1.085 -DE/DX = 0.0 ! ! R15 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4585 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.2897 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.3884 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.9874 -DE/DX = 0.0 ! ! A5 A(3,1,14) 109.5497 -DE/DX = 0.0 ! ! A6 A(4,1,14) 112.0446 -DE/DX = 0.0 ! ! A7 A(1,4,5) 115.3237 -DE/DX = 0.0 ! ! A8 A(1,4,6) 124.9756 -DE/DX = 0.0 ! ! A9 A(5,4,6) 119.7007 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.8617 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.8381 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.3 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.3 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.838 -DE/DX = 0.0 ! ! A15 A(11,9,12) 121.8617 -DE/DX = 0.0 ! ! A16 A(9,12,13) 119.7007 -DE/DX = 0.0 ! ! A17 A(9,12,14) 124.9756 -DE/DX = 0.0 ! ! A18 A(13,12,14) 115.3237 -DE/DX = 0.0 ! ! A19 A(1,14,12) 112.0447 -DE/DX = 0.0 ! ! A20 A(1,14,15) 109.5497 -DE/DX = 0.0 ! ! A21 A(1,14,16) 108.3884 -DE/DX = 0.0 ! ! A22 A(12,14,15) 109.9874 -DE/DX = 0.0 ! ! A23 A(12,14,16) 109.2897 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4585 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -64.0454 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 115.9279 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 178.2099 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -1.8167 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 56.1072 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -123.9194 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -175.1201 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 62.5277 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -54.4436 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) -58.1488 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 179.4989 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 62.5277 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 64.2034 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -58.1489 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -175.1201 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 0.3286 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -179.8682 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -179.6991 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 0.104 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) 0.1041 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) -179.868 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) -179.6991 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) 0.3289 -DE/DX = 0.0 ! ! D24 D(9,12,14,1) -123.9214 -DE/DX = 0.0 ! ! D25 D(9,12,14,15) -1.8187 -DE/DX = 0.0 ! ! D26 D(9,12,14,16) 115.9259 -DE/DX = 0.0 ! ! D27 D(13,12,14,1) 56.1055 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 178.2082 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -64.0472 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544500 0.530089 1.080266 2 1 0 0.449909 0.920813 2.090150 3 1 0 1.601079 0.374485 0.889091 4 6 0 -0.013788 1.534302 0.103172 5 1 0 -1.068258 1.731320 0.197178 6 6 0 0.686211 2.158250 -0.819676 7 1 0 1.738980 1.984606 -0.947226 8 1 0 0.236582 2.866689 -1.488918 9 6 0 -1.004490 -1.882137 -1.117752 10 1 0 -0.819663 -2.360846 -2.060414 11 1 0 -2.035253 -1.727609 -0.856233 12 6 0 -0.023154 -1.502231 -0.328062 13 1 0 0.997654 -1.670019 -0.626990 14 6 0 -0.201236 -0.827869 1.009236 15 1 0 -1.256379 -0.673510 1.209148 16 1 0 0.187830 -1.474067 1.791881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086958 0.000000 3 H 1.084951 1.751059 0.000000 4 C 1.508258 2.130602 2.137905 0.000000 5 H 2.196313 2.558338 3.073288 1.076829 0.000000 6 C 2.506147 3.170833 2.634139 1.315659 2.072299 7 H 2.766428 3.466844 2.446133 2.092440 3.042104 8 H 3.486434 4.079420 3.705113 2.091098 2.415489 9 C 3.612407 4.501381 3.988577 3.760877 3.845799 10 H 4.481330 5.441348 4.694849 4.527992 4.680207 11 H 3.937303 4.676680 4.548391 3.955609 3.742852 12 C 2.536916 3.455818 2.764354 3.067015 3.438600 13 H 2.821444 3.794112 2.615840 3.438579 4.064032 14 C 1.550876 2.156444 2.169891 2.536915 2.821455 15 H 2.169891 2.495885 3.060358 2.764353 2.615852 16 H 2.156444 2.427571 2.495886 3.455817 3.794119 6 7 8 9 10 6 C 0.000000 7 H 1.074590 0.000000 8 H 1.073283 1.824473 0.000000 9 C 4.389994 4.744197 4.922334 0.000000 10 H 4.922329 5.164184 5.363710 1.073283 0.000000 11 H 4.744219 5.294682 5.164214 1.074590 1.824473 12 C 3.760852 3.955567 4.527970 1.315659 2.091098 13 H 3.845747 3.742780 4.680157 2.072299 2.415489 14 C 3.612394 3.937282 4.481318 2.506147 3.486434 15 H 3.988565 4.548373 4.694838 2.634139 3.705113 16 H 4.501371 4.676664 5.441340 3.170821 4.079411 11 12 13 14 15 11 H 0.000000 12 C 2.092440 0.000000 13 H 3.042104 1.076829 0.000000 14 C 2.766428 1.508258 2.196313 0.000000 15 H 2.446134 2.137905 3.073288 1.084951 0.000000 16 H 3.466826 2.130601 2.558349 1.086958 1.751059 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760702 1.074496 -0.150483 2 1 0 -1.188632 1.991714 0.245829 3 1 0 -0.918447 1.078962 -1.223896 4 6 0 -1.460204 -0.109748 0.468471 5 1 0 -1.334112 -0.214593 1.532740 6 6 0 -2.186631 -0.986045 -0.191352 7 1 0 -2.331523 -0.917505 -1.253921 8 1 0 -2.664837 -1.810835 0.301574 9 6 0 2.186649 -0.986028 0.191358 10 1 0 2.664854 -1.810822 -0.301561 11 1 0 2.331564 -0.917463 1.253922 12 6 0 1.460194 -0.109756 -0.468468 13 1 0 1.334077 -0.214627 -1.532732 14 6 0 0.760693 1.074495 0.150475 15 1 0 0.918439 1.078970 1.223887 16 1 0 1.188626 1.991708 -0.245846 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7445754 2.1864743 1.7838360 ********************************************************************** 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 -- -11.16997 -11.16967 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04819 -0.97731 -0.86488 Alpha occ. eigenvalues -- -0.75867 -0.75498 -0.64666 -0.63626 -0.60001 Alpha occ. eigenvalues -- -0.59897 -0.55354 -0.52380 -0.49999 -0.47376 Alpha occ. eigenvalues -- -0.46624 -0.36011 -0.35781 Alpha virt. eigenvalues -- 0.19006 0.19672 0.28443 0.28765 0.30651 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35713 0.36479 0.37662 Alpha virt. eigenvalues -- 0.38334 0.38904 0.44016 0.50068 0.52805 Alpha virt. eigenvalues -- 0.59281 0.61877 0.84681 0.90492 0.93238 Alpha virt. eigenvalues -- 0.94762 0.94782 1.01701 1.02384 1.05187 Alpha virt. eigenvalues -- 1.08797 1.09194 1.12179 1.12277 1.14994 Alpha virt. eigenvalues -- 1.19764 1.23012 1.27926 1.30674 1.34604 Alpha virt. eigenvalues -- 1.35056 1.37255 1.40327 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62140 1.62823 1.65847 Alpha virt. eigenvalues -- 1.72964 1.76963 1.97845 2.18673 2.25571 Alpha virt. eigenvalues -- 2.49047 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458604 0.387695 0.391223 0.267070 -0.041254 -0.078355 2 H 0.387695 0.503834 -0.023229 -0.048829 -0.000155 0.000535 3 H 0.391223 -0.023229 0.500994 -0.050520 0.002267 0.001953 4 C 0.267070 -0.048829 -0.050520 5.266765 0.398156 0.548998 5 H -0.041254 -0.000155 0.002267 0.398156 0.461020 -0.040212 6 C -0.078355 0.000535 0.001953 0.548998 -0.040212 5.187665 7 H -0.001963 0.000080 0.002358 -0.055069 0.002328 0.399978 8 H 0.002631 -0.000064 0.000056 -0.051146 -0.002165 0.396375 9 C 0.000847 -0.000049 0.000081 0.000696 0.000059 -0.000064 10 H -0.000071 0.000001 0.000001 0.000006 0.000001 0.000004 11 H 0.000001 0.000000 0.000004 0.000027 0.000028 0.000000 12 C -0.090288 0.003922 -0.001259 0.001770 0.000186 0.000696 13 H -0.000405 -0.000024 0.001946 0.000186 0.000019 0.000059 14 C 0.248448 -0.045021 -0.041193 -0.090289 -0.000405 0.000847 15 H -0.041193 -0.001291 0.002907 -0.001259 0.001946 0.000081 16 H -0.045021 -0.001411 -0.001291 0.003922 -0.000024 -0.000049 7 8 9 10 11 12 1 C -0.001963 0.002631 0.000847 -0.000071 0.000001 -0.090288 2 H 0.000080 -0.000064 -0.000049 0.000001 0.000000 0.003922 3 H 0.002358 0.000056 0.000081 0.000001 0.000004 -0.001259 4 C -0.055069 -0.051146 0.000696 0.000006 0.000027 0.001770 5 H 0.002328 -0.002165 0.000059 0.000001 0.000028 0.000186 6 C 0.399978 0.396375 -0.000064 0.000004 0.000000 0.000696 7 H 0.472001 -0.021817 0.000000 0.000000 0.000000 0.000027 8 H -0.021817 0.467186 0.000004 0.000000 0.000000 0.000006 9 C 0.000000 0.000004 5.187665 0.396375 0.399978 0.548998 10 H 0.000000 0.000000 0.396375 0.467186 -0.021817 -0.051147 11 H 0.000000 0.000000 0.399978 -0.021817 0.472001 -0.055069 12 C 0.000027 0.000006 0.548998 -0.051147 -0.055069 5.266764 13 H 0.000028 0.000001 -0.040212 -0.002165 0.002328 0.398156 14 C 0.000001 -0.000071 -0.078355 0.002631 -0.001963 0.267069 15 H 0.000004 0.000001 0.001953 0.000056 0.002358 -0.050520 16 H 0.000000 0.000001 0.000535 -0.000064 0.000080 -0.048829 13 14 15 16 1 C -0.000405 0.248448 -0.041193 -0.045021 2 H -0.000024 -0.045021 -0.001291 -0.001411 3 H 0.001946 -0.041193 0.002907 -0.001291 4 C 0.000186 -0.090289 -0.001259 0.003922 5 H 0.000019 -0.000405 0.001946 -0.000024 6 C 0.000059 0.000847 0.000081 -0.000049 7 H 0.000028 0.000001 0.000004 0.000000 8 H 0.000001 -0.000071 0.000001 0.000001 9 C -0.040212 -0.078355 0.001953 0.000535 10 H -0.002165 0.002631 0.000056 -0.000064 11 H 0.002328 -0.001963 0.002358 0.000080 12 C 0.398156 0.267069 -0.050520 -0.048829 13 H 0.461021 -0.041254 0.002267 -0.000155 14 C -0.041254 5.458605 0.391223 0.387694 15 H 0.002267 0.391223 0.500994 -0.023229 16 H -0.000155 0.387694 -0.023229 0.503834 Mulliken charges: 1 1 C -0.457967 2 H 0.224007 3 H 0.213701 4 C -0.190482 5 H 0.218205 6 C -0.418511 7 H 0.202044 8 H 0.209003 9 C -0.418512 10 H 0.209003 11 H 0.202044 12 C -0.190481 13 H 0.218205 14 C -0.457966 15 H 0.213701 16 H 0.224007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020260 4 C 0.027723 6 C -0.007464 9 C -0.007465 12 C 0.027724 14 C -0.020258 Electronic spatial extent (au): = 735.8414 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3799 Z= 0.0000 Tot= 0.3799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7387 YY= -38.3894 ZZ= -36.3671 XY= 0.0000 XZ= 0.6173 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9070 YY= 0.4423 ZZ= 2.4646 XY= 0.0000 XZ= 0.6173 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 1.2349 ZZZ= 0.0000 XYY= -0.0001 XXY= -8.2163 XXZ= 0.0003 XZZ= -0.0001 YZZ= -0.8691 YYZ= -0.0001 XYZ= 0.3083 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2602 YYYY= -250.2895 ZZZZ= -92.9498 XXXY= -0.0003 XXXZ= 8.4248 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= 3.2445 ZZZY= 0.0002 XXYY= -136.6674 XXZZ= -121.0300 YYZZ= -59.6709 XXYZ= 0.0000 YYXZ= -3.8674 ZZXY= 0.0001 N-N= 2.187359598076D+02 E-N=-9.757229251485D+02 KE= 2.312793167181D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RHF|3-21G|C6H10|MYH11|06-Nov-2014| 0||# opt hf/3-21g geom=connectivity||f) chair IRC opt min 51||0,1|C,0. 5445004993,0.5300890529,1.0802660001|H,0.4499087296,0.9208125814,2.090 1496946|H,1.6010786739,0.3744849046,0.8890910176|C,-0.013787761,1.5343 018449,0.1031719558|H,-1.0682576788,1.7313198906,0.1971776854|C,0.6862 112465,2.1582504201,-0.8196764181|H,1.7389798814,1.9846059115,-0.94722 56427|H,0.2365821001,2.8666888988,-1.4889180624|C,-1.0044900507,-1.882 1365104,-1.117751703|H,-0.8196629045,-2.3608459107,-2.0604139323|H,-2. 0352529502,-1.7276093247,-0.8562326738|C,-0.0231536905,-1.5022312657,- 0.3280616211|H,0.9976543087,-1.6700191369,-0.6269901249|C,-0.201235898 4,-0.8278685562,1.0092356735|H,-1.2563786793,-0.6735097329,1.209148194 3|H,0.1878299738,-1.4740671673,1.7918805369||Version=EM64W-G09RevD.01| State=1-A|HF=-231.691667|RMSD=6.775e-009|RMSF=1.524e-005|Dipole=0.0239 93,-0.0208145,0.146053|Quadrupole=1.685896,-2.0384615,0.3525656,-0.750 6436,-0.3299523,-0.2140651|PG=C01 [X(C6H10)]||@ UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 06 15:23:43 2014.