Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5384. 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 21-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\jd1711\3rd Year Computational\Cope Rearrangement\FRZN Coor d\frzncoor_opt2_deriv.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity ------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.05405 1.20657 -0.25478 H 0.87511 1.27453 -1.31047 H 1.34482 2.12852 0.21428 C 1.43395 0.00138 0.29903 H 1.804 0.00054 1.30935 C 1.04646 -1.20847 -0.2543 H 1.34515 -2.12863 0.21362 H 0.88102 -1.27648 -1.31249 C -1.05347 1.20692 0.25476 H -0.87455 1.27494 1.31051 H -1.34465 2.12875 -0.21425 C -1.43391 0.00188 -0.29901 H -1.80457 0.00122 -1.30915 C -1.04674 -1.20815 0.25423 H -1.34696 -2.12794 -0.21346 H -0.88133 -1.27622 1.31251 Add virtual bond connecting atoms C9 and C1 Dist= 4.10D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.07D+00. The following ModRedundant input section has been read: B 1 9 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 estimate D2E/DX2 ! ! R2 R(1,3) 1.0745 estimate D2E/DX2 ! ! R3 R(1,4) 1.3797 estimate D2E/DX2 ! ! R4 R(1,9) 2.1682 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.076 estimate D2E/DX2 ! ! R6 R(4,6) 1.3857 estimate D2E/DX2 ! ! R7 R(6,7) 1.0746 estimate D2E/DX2 ! ! R8 R(6,8) 1.0732 estimate D2E/DX2 ! ! R9 R(6,14) 2.1541 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.073 estimate D2E/DX2 ! ! R11 R(9,11) 1.0745 estimate D2E/DX2 ! ! R12 R(9,12) 1.3797 estimate D2E/DX2 ! ! R13 R(12,13) 1.076 estimate D2E/DX2 ! ! R14 R(12,14) 1.3857 estimate D2E/DX2 ! ! R15 R(14,15) 1.0747 estimate D2E/DX2 ! ! R16 R(14,16) 1.0733 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.8548 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.7503 estimate D2E/DX2 ! ! A3 A(2,1,9) 93.9628 estimate D2E/DX2 ! ! A4 A(3,1,4) 119.9848 estimate D2E/DX2 ! ! A5 A(3,1,9) 99.2243 estimate D2E/DX2 ! ! A6 A(4,1,9) 99.9883 estimate D2E/DX2 ! ! A7 A(1,4,5) 118.1836 estimate D2E/DX2 ! ! A8 A(1,4,6) 121.6955 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.0644 estimate D2E/DX2 ! ! A10 A(4,6,7) 119.7363 estimate D2E/DX2 ! ! A11 A(4,6,8) 119.4836 estimate D2E/DX2 ! ! A12 A(4,6,14) 100.2148 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.7028 estimate D2E/DX2 ! ! A14 A(7,6,14) 99.6382 estimate D2E/DX2 ! ! A15 A(8,6,14) 94.7605 estimate D2E/DX2 ! ! A16 A(1,9,10) 93.9656 estimate D2E/DX2 ! ! A17 A(1,9,11) 99.2628 estimate D2E/DX2 ! ! A18 A(1,9,12) 99.995 estimate D2E/DX2 ! ! A19 A(10,9,11) 114.8532 estimate D2E/DX2 ! ! A20 A(10,9,12) 119.7549 estimate D2E/DX2 ! ! A21 A(11,9,12) 119.9605 estimate D2E/DX2 ! ! A22 A(9,12,13) 118.1858 estimate D2E/DX2 ! ! A23 A(9,12,14) 121.6951 estimate D2E/DX2 ! ! A24 A(13,12,14) 118.0686 estimate D2E/DX2 ! ! A25 A(6,14,12) 100.2177 estimate D2E/DX2 ! ! A26 A(6,14,15) 99.7066 estimate D2E/DX2 ! ! A27 A(6,14,16) 94.7616 estimate D2E/DX2 ! ! A28 A(12,14,15) 119.7086 estimate D2E/DX2 ! ! A29 A(12,14,16) 119.4792 estimate D2E/DX2 ! ! A30 A(15,14,16) 114.7007 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 167.45 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -29.178 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 14.7365 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 178.1085 estimate D2E/DX2 ! ! D5 D(9,1,4,5) -92.0937 estimate D2E/DX2 ! ! D6 D(9,1,4,6) 71.2783 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -172.7163 estimate D2E/DX2 ! ! D8 D(2,1,9,11) -56.7288 estimate D2E/DX2 ! ! D9 D(2,1,9,12) 66.128 estimate D2E/DX2 ! ! D10 D(3,1,9,10) -56.7338 estimate D2E/DX2 ! ! D11 D(3,1,9,11) 59.2538 estimate D2E/DX2 ! ! D12 D(3,1,9,12) -177.8895 estimate D2E/DX2 ! ! D13 D(4,1,9,10) 66.1347 estimate D2E/DX2 ! ! D14 D(4,1,9,11) -177.8778 estimate D2E/DX2 ! ! D15 D(4,1,9,12) -55.021 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -178.8593 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 29.9937 estimate D2E/DX2 ! ! D18 D(1,4,6,14) -71.4705 estimate D2E/DX2 ! ! D19 D(5,4,6,7) -15.4683 estimate D2E/DX2 ! ! D20 D(5,4,6,8) -166.6153 estimate D2E/DX2 ! ! D21 D(5,4,6,14) 91.9205 estimate D2E/DX2 ! ! D22 D(4,6,14,12) 54.9425 estimate D2E/DX2 ! ! D23 D(4,6,14,15) 177.7434 estimate D2E/DX2 ! ! D24 D(4,6,14,16) -66.1742 estimate D2E/DX2 ! ! D25 D(7,6,14,12) 177.7498 estimate D2E/DX2 ! ! D26 D(7,6,14,15) -59.4493 estimate D2E/DX2 ! ! D27 D(7,6,14,16) 56.6331 estimate D2E/DX2 ! ! D28 D(8,6,14,12) -66.1779 estimate D2E/DX2 ! ! D29 D(8,6,14,15) 56.6229 estimate D2E/DX2 ! ! D30 D(8,6,14,16) 172.7053 estimate D2E/DX2 ! ! D31 D(1,9,12,13) -92.128 estimate D2E/DX2 ! ! D32 D(1,9,12,14) 71.2687 estimate D2E/DX2 ! ! D33 D(10,9,12,13) 167.407 estimate D2E/DX2 ! ! D34 D(10,9,12,14) -29.1963 estimate D2E/DX2 ! ! D35 D(11,9,12,13) 14.7444 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 178.1412 estimate D2E/DX2 ! ! D37 D(9,12,14,6) -71.4588 estimate D2E/DX2 ! ! D38 D(9,12,14,15) -178.922 estimate D2E/DX2 ! ! D39 D(9,12,14,16) 30.007 estimate D2E/DX2 ! ! D40 D(13,12,14,6) 91.9566 estimate D2E/DX2 ! ! D41 D(13,12,14,15) -15.5066 estimate D2E/DX2 ! ! D42 D(13,12,14,16) -166.5776 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054052 1.206568 -0.254782 2 1 0 0.875110 1.274526 -1.310472 3 1 0 1.344816 2.128519 0.214281 4 6 0 1.433945 0.001378 0.299030 5 1 0 1.804000 0.000543 1.309351 6 6 0 1.046455 -1.208468 -0.254298 7 1 0 1.345147 -2.128630 0.213619 8 1 0 0.881023 -1.276476 -1.312492 9 6 0 -1.053470 1.206915 0.254759 10 1 0 -0.874547 1.274935 1.310513 11 1 0 -1.344650 2.128753 -0.214253 12 6 0 -1.433914 0.001882 -0.299010 13 1 0 -1.804571 0.001225 -1.309151 14 6 0 -1.046741 -1.208147 0.254226 15 1 0 -1.346960 -2.127939 -0.213456 16 1 0 -0.881335 -1.276218 1.312513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072903 0.000000 3 H 1.074504 1.809641 0.000000 4 C 1.379677 2.126899 2.130694 0.000000 5 H 2.112683 3.057670 2.436865 1.075960 0.000000 6 C 2.415048 2.703724 3.382909 1.385658 2.116738 7 H 3.380485 3.758358 4.257149 2.133568 2.438145 8 H 2.704476 2.551009 3.760336 2.129703 3.058876 9 C 2.168244 2.484742 2.569585 2.764510 3.276070 10 H 2.484817 3.151327 2.618378 2.823859 2.966259 11 H 2.570183 2.618919 2.723393 3.536916 4.094466 12 C 2.764634 2.823875 3.536580 2.929551 3.615372 13 H 3.276625 2.966814 4.094492 3.615831 4.458513 14 C 3.240874 3.507913 4.105421 2.760210 3.271229 15 H 4.109197 4.209253 5.054311 3.539784 4.096087 16 H 3.516584 4.058503 4.213561 2.831946 2.973407 6 7 8 9 10 6 C 0.000000 7 H 1.074644 0.000000 8 H 1.073204 1.808478 0.000000 9 C 3.240818 4.108640 3.516500 0.000000 10 H 3.508016 4.208857 4.058556 1.072966 0.000000 11 H 4.105611 5.054048 4.213708 1.074497 1.809673 12 C 2.760286 3.539075 2.832009 1.379675 2.126998 13 H 3.271761 4.095831 2.974045 2.112737 3.057764 14 C 2.154081 2.563214 2.485065 2.415072 2.703903 15 H 2.564280 2.725773 2.626172 3.380328 3.758352 16 H 2.485128 2.625147 3.161733 2.704519 2.551163 11 12 13 14 15 11 H 0.000000 12 C 2.130430 0.000000 13 H 2.436536 1.075998 0.000000 14 C 3.382769 1.385693 2.116846 0.000000 15 H 4.256693 2.133312 2.437888 1.074651 0.000000 16 H 3.760254 2.129763 3.058978 1.073296 1.808539 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054052 -1.206568 -0.254782 2 1 0 -0.875110 -1.274526 -1.310472 3 1 0 -1.344816 -2.128519 0.214281 4 6 0 -1.433945 -0.001378 0.299030 5 1 0 -1.804000 -0.000543 1.309351 6 6 0 -1.046455 1.208468 -0.254298 7 1 0 -1.345147 2.128630 0.213619 8 1 0 -0.881023 1.276476 -1.312492 9 6 0 1.053470 -1.206915 0.254759 10 1 0 0.874547 -1.274935 1.310513 11 1 0 1.344650 -2.128753 -0.214253 12 6 0 1.433914 -0.001882 -0.299010 13 1 0 1.804571 -0.001225 -1.309151 14 6 0 1.046741 1.208147 0.254226 15 1 0 1.346960 2.127939 -0.213456 16 1 0 0.881335 1.276218 1.312513 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5683896 3.7412825 2.3607009 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5925635597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616727042 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0021 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17079 -11.17007 -11.16954 -11.16896 -11.15228 Alpha occ. eigenvalues -- -11.15227 -1.09165 -1.03805 -0.94291 -0.87795 Alpha occ. eigenvalues -- -0.75929 -0.74723 -0.65342 -0.63576 -0.60398 Alpha occ. eigenvalues -- -0.57757 -0.52945 -0.51075 -0.50490 -0.49788 Alpha occ. eigenvalues -- -0.48018 -0.30775 -0.29838 Alpha virt. eigenvalues -- 0.16407 0.16760 0.28146 0.28808 0.31232 Alpha virt. eigenvalues -- 0.32364 0.32775 0.33007 0.37728 0.38142 Alpha virt. eigenvalues -- 0.38692 0.38773 0.41771 0.53786 0.54000 Alpha virt. eigenvalues -- 0.58060 0.58401 0.87770 0.88053 0.88738 Alpha virt. eigenvalues -- 0.93275 0.98056 0.99279 1.06569 1.07183 Alpha virt. eigenvalues -- 1.07247 1.08583 1.12229 1.13030 1.18829 Alpha virt. eigenvalues -- 1.24782 1.29852 1.30191 1.31640 1.33740 Alpha virt. eigenvalues -- 1.34670 1.38166 1.40448 1.41306 1.43331 Alpha virt. eigenvalues -- 1.46182 1.50553 1.60943 1.65064 1.65421 Alpha virt. eigenvalues -- 1.76125 1.88081 1.97840 2.24832 2.26756 Alpha virt. eigenvalues -- 2.68521 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.316878 0.397511 0.389555 0.445828 -0.041316 -0.107334 2 H 0.397511 0.469840 -0.023678 -0.051413 0.002215 0.000551 3 H 0.389555 -0.023678 0.470676 -0.045943 -0.002185 0.003115 4 C 0.445828 -0.051413 -0.045943 5.278445 0.406267 0.436067 5 H -0.041316 0.002215 -0.002185 0.406267 0.465114 -0.041048 6 C -0.107334 0.000551 0.003115 0.436067 -0.041048 5.316038 7 H 0.003140 -0.000021 -0.000059 -0.045663 -0.002186 0.389111 8 H 0.000621 0.001816 -0.000021 -0.051267 0.002206 0.396708 9 C 0.089183 -0.013339 -0.006985 -0.039486 0.000124 -0.017318 10 H -0.013348 0.000602 -0.000312 -0.004340 0.000294 0.000354 11 H -0.006966 -0.000311 -0.000087 0.000597 -0.000009 0.000134 12 C -0.039459 -0.004335 0.000596 -0.041182 0.000024 -0.040408 13 H 0.000125 0.000293 -0.000009 0.000024 0.000004 0.000167 14 C -0.017313 0.000354 0.000134 -0.040429 0.000167 0.103440 15 H 0.000139 -0.000006 0.000000 0.000617 -0.000009 -0.007682 16 H 0.000355 0.000001 -0.000006 -0.004165 0.000287 -0.013779 7 8 9 10 11 12 1 C 0.003140 0.000621 0.089183 -0.013348 -0.006966 -0.039459 2 H -0.000021 0.001816 -0.013339 0.000602 -0.000311 -0.004335 3 H -0.000059 -0.000021 -0.006985 -0.000312 -0.000087 0.000596 4 C -0.045663 -0.051267 -0.039486 -0.004340 0.000597 -0.041182 5 H -0.002186 0.002206 0.000124 0.000294 -0.000009 0.000024 6 C 0.389111 0.396708 -0.017318 0.000354 0.000134 -0.040408 7 H 0.471651 -0.023751 0.000140 -0.000006 0.000000 0.000617 8 H -0.023751 0.471162 0.000355 0.000001 -0.000006 -0.004161 9 C 0.000140 0.000355 5.317008 0.397516 0.389557 0.445802 10 H -0.000006 0.000001 0.397516 0.469875 -0.023686 -0.051397 11 H 0.000000 -0.000006 0.389557 -0.023686 0.470760 -0.045982 12 C 0.000617 -0.004161 0.445802 -0.051397 -0.045982 5.278429 13 H -0.000009 0.000286 -0.041318 0.002214 -0.002188 0.406273 14 C -0.007711 -0.013765 -0.107330 0.000546 0.003118 0.436016 15 H -0.000069 -0.000293 0.003143 -0.000021 -0.000059 -0.045700 16 H -0.000295 0.000606 0.000618 0.001815 -0.000021 -0.051265 13 14 15 16 1 C 0.000125 -0.017313 0.000139 0.000355 2 H 0.000293 0.000354 -0.000006 0.000001 3 H -0.000009 0.000134 0.000000 -0.000006 4 C 0.000024 -0.040429 0.000617 -0.004165 5 H 0.000004 0.000167 -0.000009 0.000287 6 C 0.000167 0.103440 -0.007682 -0.013779 7 H -0.000009 -0.007711 -0.000069 -0.000295 8 H 0.000286 -0.013765 -0.000293 0.000606 9 C -0.041318 -0.107330 0.003143 0.000618 10 H 0.002214 0.000546 -0.000021 0.001815 11 H -0.002188 0.003118 -0.000059 -0.000021 12 C 0.406273 0.436016 -0.045700 -0.051265 13 H 0.465109 -0.041044 -0.002189 0.002206 14 C -0.041044 5.316171 0.389112 0.396708 15 H -0.002189 0.389112 0.471744 -0.023759 16 H 0.002206 0.396708 -0.023759 0.471231 Mulliken charges: 1 1 C -0.417601 2 H 0.219921 3 H 0.215210 4 C -0.243956 5 H 0.210051 6 C -0.418117 7 H 0.215110 8 H 0.219501 9 C -0.417669 10 H 0.219893 11 H 0.215150 12 C -0.243868 13 H 0.210056 14 C -0.418175 15 H 0.215032 16 H 0.219463 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017530 4 C -0.033906 6 C 0.016494 9 C 0.017374 12 C -0.033812 14 C 0.016320 Electronic spatial extent (au): = 589.0289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= -0.0049 Z= 0.0000 Tot= 0.0050 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0592 YY= -35.6249 ZZ= -36.6668 XY= 0.0023 XZ= -1.9374 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2755 YY= 3.1587 ZZ= 2.1168 XY= 0.0023 XZ= -1.9374 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0142 YYY= -0.1485 ZZZ= 0.0006 XYY= 0.0018 XXY= 0.1348 XXZ= -0.0041 XZZ= -0.0002 YZZ= -0.0129 YYZ= 0.0022 XYZ= 0.0298 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -433.3945 YYYY= -307.8292 ZZZZ= -86.9542 XXXY= 0.0171 XXXZ= -13.5327 YYYX= 0.0073 YYYZ= 0.0032 ZZZX= -2.6263 ZZZY= 0.0003 XXYY= -115.3000 XXZZ= -77.5618 YYZZ= -68.7660 XXYZ= 0.0007 YYXZ= -4.1135 ZZXY= -0.0003 N-N= 2.285925635597D+02 E-N=-9.954744944975D+02 KE= 2.311379167089D+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 -0.006986919 0.000032522 0.001631247 2 1 0.000044193 0.000003520 -0.000060600 3 1 0.000023807 -0.000003611 0.000007222 4 6 0.000026447 -0.000056652 0.000030708 5 1 -0.000014028 0.000007131 0.000009432 6 6 -0.011224719 -0.000002429 0.002706810 7 1 0.000008568 -0.000000912 -0.000000153 8 1 0.000038292 0.000008609 -0.000072554 9 6 0.006918267 0.000033181 -0.001610103 10 1 -0.000035495 -0.000009785 0.000008967 11 1 0.000023294 0.000030470 -0.000007130 12 6 -0.000016206 -0.000072415 0.000009504 13 1 0.000037662 0.000003789 0.000014349 14 6 0.011110889 0.000044882 -0.002662811 15 1 0.000075673 -0.000032515 -0.000007137 16 1 -0.000029725 0.000014214 0.000002251 ------------------------------------------------------------------- Cartesian Forces: Max 0.011224719 RMS 0.002760726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011188271 RMS 0.001434089 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071920 RMS(Int)= 0.00014015 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.052856 1.206528 -0.254488 2 1 0 0.873866 1.274506 -1.310168 3 1 0 1.343342 2.128522 0.214665 4 6 0 1.433314 0.001411 0.299121 5 1 0 1.803415 0.000627 1.309426 6 6 0 1.046342 -1.208510 -0.254377 7 1 0 1.345353 -2.128628 0.213424 8 1 0 0.880862 -1.276496 -1.312564 9 6 0 -1.052274 1.206875 0.254465 10 1 0 -0.873303 1.274914 1.310209 11 1 0 -1.343176 2.128756 -0.214637 12 6 0 -1.433283 0.001915 -0.299102 13 1 0 -1.803986 0.001309 -1.309225 14 6 0 -1.046627 -1.208189 0.254304 15 1 0 -1.347165 -2.127937 -0.213261 16 1 0 -0.881173 -1.276239 1.312585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072903 0.000000 3 H 1.074504 1.809660 0.000000 4 C 1.379687 2.126867 2.130687 0.000000 5 H 2.112666 3.057630 2.436822 1.075960 0.000000 6 C 2.415047 2.703667 3.382897 1.385647 2.116755 7 H 3.380497 3.758317 4.257150 2.133576 2.438190 8 H 2.704536 2.551012 3.760381 2.129737 3.058918 9 C 2.165781 2.482472 2.567098 2.762840 3.274589 10 H 2.482548 3.149441 2.615794 2.822161 2.964562 11 H 2.567696 2.616335 2.720603 3.535313 4.093010 12 C 2.762964 2.822176 3.534977 2.928353 3.614357 13 H 3.275144 2.965117 4.093036 3.614816 4.457654 14 C 3.239994 3.507085 4.104530 2.759575 3.270667 15 H 4.108584 4.208658 5.053651 3.539453 4.095792 16 H 3.515724 4.057745 4.212635 2.831316 2.972778 6 7 8 9 10 6 C 0.000000 7 H 1.074644 0.000000 8 H 1.073204 1.808458 0.000000 9 C 3.239938 4.108026 3.515640 0.000000 10 H 3.507188 4.208262 4.057799 1.072966 0.000000 11 H 4.104719 5.053389 4.212781 1.074497 1.809691 12 C 2.759650 3.538744 2.831379 1.379686 2.126967 13 H 3.271198 4.095537 2.973416 2.112720 3.057724 14 C 2.153898 2.563288 2.484946 2.415071 2.703846 15 H 2.564354 2.726117 2.626314 3.380340 3.758311 16 H 2.485009 2.625288 3.161673 2.704579 2.551167 11 12 13 14 15 11 H 0.000000 12 C 2.130424 0.000000 13 H 2.436493 1.075998 0.000000 14 C 3.382758 1.385682 2.116862 0.000000 15 H 4.256694 2.133320 2.437932 1.074651 0.000000 16 H 3.760298 2.129797 3.059020 1.073296 1.808519 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052858 -1.206537 -0.254488 2 1 0 -0.873868 -1.274515 -1.310168 3 1 0 -1.343345 -2.128531 0.214665 4 6 0 -1.433314 -0.001420 0.299121 5 1 0 -1.803415 -0.000635 1.309426 6 6 0 -1.046340 1.208501 -0.254377 7 1 0 -1.345350 2.128619 0.213424 8 1 0 -0.880860 1.276487 -1.312564 9 6 0 1.052272 -1.206887 0.254465 10 1 0 0.873301 -1.274926 1.310209 11 1 0 1.343173 -2.128768 -0.214637 12 6 0 1.433283 -0.001928 -0.299102 13 1 0 1.803986 -0.001323 -1.309225 14 6 0 1.046629 1.208177 0.254304 15 1 0 1.347168 2.127924 -0.213260 16 1 0 0.881175 1.276227 1.312585 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5684521 3.7448208 2.3620894 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6326646699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jd1711\3rd Year Computational\Cope Rearrangement\FRZN Coord\frzncoor_opt2_deriv.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000013 0.000001 Ang= 0.00 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=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616763740 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007171508 0.000163357 0.001564145 2 1 0.000133123 0.000016302 -0.000080651 3 1 0.000068882 -0.000002736 -0.000013714 4 6 0.000168168 -0.000337940 0.000024923 5 1 -0.000017033 -0.000001277 0.000011015 6 6 -0.011014577 0.000138210 0.002745795 7 1 -0.000008109 -0.000000639 0.000013107 8 1 0.000023014 0.000012946 -0.000066011 9 6 0.007102805 0.000163846 -0.001543026 10 1 -0.000124441 0.000003005 0.000029016 11 1 -0.000021638 0.000031326 0.000013783 12 6 -0.000158005 -0.000353626 0.000015274 13 1 0.000040643 -0.000004619 0.000012779 14 6 0.010900817 0.000185579 -0.002701716 15 1 0.000092290 -0.000032259 -0.000020418 16 1 -0.000014433 0.000018524 -0.000004300 ------------------------------------------------------------------- Cartesian Forces: Max 0.011014577 RMS 0.002746821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011015535 RMS 0.001413640 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071833 RMS(Int)= 0.00014019 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.053939 1.206607 -0.254861 2 1 0 0.874949 1.274546 -1.310544 3 1 0 1.345023 2.128517 0.214087 4 6 0 1.433317 0.001345 0.299121 5 1 0 1.803417 0.000458 1.309425 6 6 0 1.045260 -1.208426 -0.254002 7 1 0 1.343676 -2.128632 0.214004 8 1 0 0.879780 -1.276455 -1.312187 9 6 0 -1.053357 1.206955 0.254838 10 1 0 -0.874387 1.274955 1.310585 11 1 0 -1.344858 2.128751 -0.214059 12 6 0 -1.433286 0.001849 -0.299101 13 1 0 -1.803989 0.001140 -1.309225 14 6 0 -1.045545 -1.208105 0.253930 15 1 0 -1.345489 -2.127942 -0.213841 16 1 0 -0.880092 -1.276198 1.312208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072903 0.000000 3 H 1.074504 1.809623 0.000000 4 C 1.379667 2.126931 2.130701 0.000000 5 H 2.112701 3.057710 2.436909 1.075960 0.000000 6 C 2.415049 2.703782 3.382921 1.385669 2.116722 7 H 3.380473 3.758400 4.257149 2.133561 2.438101 8 H 2.704416 2.551006 3.760292 2.129669 3.058834 9 C 2.168061 2.484623 2.569662 2.763875 3.275507 10 H 2.484699 3.151268 2.618522 2.823232 2.965633 11 H 2.570260 2.619062 2.723742 3.536589 4.094175 12 C 2.763999 2.823247 3.536253 2.928359 3.614362 13 H 3.276062 2.966188 4.094202 3.614820 4.457657 14 C 3.239990 3.507055 4.104808 2.758545 3.269753 15 H 4.108303 4.208328 5.053654 3.538185 4.094635 16 H 3.515750 4.057745 4.212967 2.830252 2.971714 6 7 8 9 10 6 C 0.000000 7 H 1.074644 0.000000 8 H 1.073204 1.808498 0.000000 9 C 3.239934 4.107745 3.515667 0.000000 10 H 3.507158 4.207932 4.057799 1.072966 0.000000 11 H 4.104998 5.053390 4.213113 1.074497 1.809654 12 C 2.758621 3.537477 2.830315 1.379665 2.127031 13 H 3.270285 4.094380 2.972352 2.112754 3.057805 14 C 2.151618 2.560730 2.482795 2.415073 2.703961 15 H 2.561796 2.722987 2.623589 3.380316 3.758393 16 H 2.482859 2.622563 3.159842 2.704459 2.551160 11 12 13 14 15 11 H 0.000000 12 C 2.130438 0.000000 13 H 2.436579 1.075998 0.000000 14 C 3.382781 1.385704 2.116829 0.000000 15 H 4.256692 2.133304 2.437843 1.074651 0.000000 16 H 3.760209 2.129729 3.058936 1.073296 1.808560 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.053941 -1.206595 -0.254861 2 1 0 -0.874951 -1.274534 -1.310544 3 1 0 -1.345026 -2.128504 0.214087 4 6 0 -1.433317 -0.001332 0.299121 5 1 0 -1.803417 -0.000445 1.309425 6 6 0 -1.045258 1.208438 -0.254002 7 1 0 -1.343673 2.128644 0.214004 8 1 0 -0.879779 1.276467 -1.312187 9 6 0 1.053355 -1.206946 0.254838 10 1 0 0.874385 -1.274946 1.310585 11 1 0 1.344855 -2.128742 -0.214059 12 6 0 1.433286 -0.001840 -0.299101 13 1 0 1.803989 -0.001132 -1.309225 14 6 0 1.045547 1.208114 0.253930 15 1 0 1.345492 2.127950 -0.213841 16 1 0 0.880094 1.276207 1.312208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5684654 3.7448041 2.3620857 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6327299267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jd1711\3rd Year Computational\Cope Rearrangement\FRZN Coord\frzncoor_opt2_deriv.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616782756 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006775677 -0.000109211 0.001670542 2 1 0.000028992 -0.000000294 -0.000053873 3 1 0.000007448 -0.000003695 0.000020058 4 6 0.000166544 0.000227158 0.000025850 5 1 -0.000016462 0.000015657 0.000010883 6 6 -0.011419236 -0.000135375 0.002641230 7 1 0.000055936 -0.000001851 -0.000021949 8 1 0.000127190 -0.000004407 -0.000092612 9 6 0.006706953 -0.000108446 -0.001649342 10 1 -0.000020273 -0.000013589 0.000002235 11 1 0.000039610 0.000030387 -0.000019976 12 6 -0.000156191 0.000211422 0.000014380 13 1 0.000040104 0.000012310 0.000012901 14 6 0.011305165 -0.000087958 -0.002597275 15 1 0.000028538 -0.000033379 0.000014634 16 1 -0.000118642 0.000001271 0.000022312 ------------------------------------------------------------------- Cartesian Forces: Max 0.011419236 RMS 0.002771079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011096896 RMS 0.001416548 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.05087 0.00796 0.01544 0.01835 0.02364 Eigenvalues --- 0.02407 0.03544 0.04632 0.06013 0.06119 Eigenvalues --- 0.06318 0.06319 0.06813 0.07231 0.07267 Eigenvalues --- 0.07886 0.07974 0.08007 0.08423 0.08503 Eigenvalues --- 0.09020 0.09483 0.11236 0.14089 0.15090 Eigenvalues --- 0.15409 0.16924 0.22059 0.36482 0.36487 Eigenvalues --- 0.36649 0.36650 0.36667 0.36668 0.36817 Eigenvalues --- 0.36829 0.36858 0.36866 0.44249 0.47727 Eigenvalues --- 0.48677 0.48915 Eigenvectors required to have negative eigenvalues: R9 R4 A18 A6 A25 1 -0.62521 0.59960 -0.11151 -0.11139 0.10987 A12 R14 R6 R12 R3 1 0.10975 0.09347 0.09347 -0.09099 -0.09099 RFO step: Lambda0=1.670583606D-04 Lambda=-4.66695617D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.02945661 RMS(Int)= 0.00348190 Iteration 2 RMS(Cart)= 0.00479187 RMS(Int)= 0.00024442 Iteration 3 RMS(Cart)= 0.00000481 RMS(Int)= 0.00024440 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02749 0.00005 0.00000 0.00041 0.00041 2.02790 R2 2.03052 0.00001 0.00000 0.00061 0.00061 2.03113 R3 2.60721 0.00002 0.00000 0.00685 0.00684 2.61405 R4 4.09739 -0.00739 0.00000 -0.23363 -0.23364 3.86375 R5 2.03327 0.00000 0.00000 0.00012 0.00012 2.03339 R6 2.61851 0.00001 0.00000 -0.00053 -0.00052 2.61799 R7 2.03078 0.00000 0.00000 0.00057 0.00057 2.03135 R8 2.02806 0.00007 0.00000 0.00027 0.00027 2.02833 R9 4.07062 -0.01119 0.00000 -0.17359 -0.17359 3.89703 R10 2.02761 0.00000 0.00000 0.00030 0.00030 2.02791 R11 2.03051 0.00002 0.00000 0.00064 0.00064 2.03115 R12 2.60721 0.00003 0.00000 0.00688 0.00688 2.61409 R13 2.03334 -0.00003 0.00000 0.00005 0.00005 2.03339 R14 2.61858 0.00000 0.00000 -0.00053 -0.00052 2.61806 R15 2.03080 0.00001 0.00000 0.00058 0.00058 2.03138 R16 2.02824 0.00000 0.00000 0.00012 0.00012 2.02836 A1 2.00459 -0.00003 0.00000 -0.00848 -0.00899 1.99561 A2 2.09004 0.00005 0.00000 -0.00829 -0.00927 2.08077 A3 1.63996 0.00010 0.00000 0.02295 0.02300 1.66296 A4 2.09413 0.00001 0.00000 -0.00967 -0.01011 2.08402 A5 1.73179 0.00024 0.00000 0.00839 0.00836 1.74015 A6 1.74512 -0.00040 0.00000 0.02622 0.02647 1.77160 A7 2.06269 0.00003 0.00000 0.00277 0.00268 2.06537 A8 2.12399 0.00000 0.00000 -0.01618 -0.01686 2.10713 A9 2.06061 -0.00003 0.00000 0.00274 0.00266 2.06327 A10 2.08979 -0.00003 0.00000 -0.00721 -0.00740 2.08240 A11 2.08538 -0.00007 0.00000 -0.00573 -0.00621 2.07918 A12 1.74908 0.00037 0.00000 0.01527 0.01553 1.76461 A13 2.00194 0.00003 0.00000 -0.00628 -0.00654 1.99540 A14 1.73901 -0.00024 0.00000 0.00983 0.00974 1.74875 A15 1.65388 0.00000 0.00000 0.01461 0.01461 1.66849 A16 1.64001 0.00010 0.00000 0.02284 0.02290 1.66291 A17 1.73246 0.00021 0.00000 0.00803 0.00800 1.74046 A18 1.74524 -0.00042 0.00000 0.02616 0.02641 1.77165 A19 2.00457 -0.00003 0.00000 -0.00849 -0.00898 1.99558 A20 2.09012 0.00004 0.00000 -0.00838 -0.00935 2.08076 A21 2.09371 0.00005 0.00000 -0.00939 -0.00981 2.08389 A22 2.06273 0.00002 0.00000 0.00271 0.00262 2.06535 A23 2.12398 0.00002 0.00000 -0.01609 -0.01676 2.10722 A24 2.06069 -0.00004 0.00000 0.00266 0.00257 2.06326 A25 1.74913 0.00038 0.00000 0.01526 0.01551 1.76464 A26 1.74021 -0.00031 0.00000 0.00919 0.00910 1.74931 A27 1.65390 0.00000 0.00000 0.01450 0.01450 1.66840 A28 2.08931 0.00001 0.00000 -0.00689 -0.00706 2.08225 A29 2.08531 -0.00008 0.00000 -0.00574 -0.00620 2.07910 A30 2.00190 0.00003 0.00000 -0.00629 -0.00653 1.99537 D1 2.92255 -0.00001 0.00000 -0.03017 -0.03003 2.89253 D2 -0.50925 -0.00001 0.00000 -0.07173 -0.07147 -0.58072 D3 0.25720 -0.00009 0.00000 0.03466 0.03451 0.29171 D4 3.10858 -0.00009 0.00000 -0.00689 -0.00693 3.10165 D5 -1.60734 -0.00012 0.00000 0.01079 0.01079 -1.59655 D6 1.24404 -0.00012 0.00000 -0.03077 -0.03065 1.21339 D7 -3.01447 -0.00004 0.00000 0.00057 0.00087 -3.01360 D8 -0.99010 -0.00002 0.00000 -0.00195 -0.00184 -0.99195 D9 1.15415 -0.00003 0.00000 -0.00132 -0.00115 1.15300 D10 -0.99019 -0.00001 0.00000 -0.00188 -0.00177 -0.99197 D11 1.03417 0.00001 0.00000 -0.00440 -0.00449 1.02969 D12 -3.10476 0.00000 0.00000 -0.00378 -0.00379 -3.10855 D13 1.15427 -0.00004 0.00000 -0.00145 -0.00127 1.15300 D14 -3.10455 -0.00002 0.00000 -0.00397 -0.00398 -3.10854 D15 -0.96030 -0.00003 0.00000 -0.00335 -0.00329 -0.96359 D16 -3.12168 -0.00012 0.00000 0.01809 0.01804 -3.10364 D17 0.52349 0.00003 0.00000 0.06232 0.06218 0.58566 D18 -1.24740 -0.00018 0.00000 0.03732 0.03720 -1.21019 D19 -0.26997 -0.00011 0.00000 -0.02340 -0.02334 -0.29331 D20 -2.90799 0.00004 0.00000 0.02083 0.02079 -2.88719 D21 1.60432 -0.00017 0.00000 -0.00417 -0.00418 1.60014 D22 0.95893 -0.00003 0.00000 0.00281 0.00261 0.96154 D23 3.10221 0.00001 0.00000 0.00333 0.00325 3.10546 D24 -1.15496 -0.00002 0.00000 0.00183 0.00168 -1.15328 D25 3.10232 -0.00002 0.00000 0.00318 0.00309 3.10541 D26 -1.03759 0.00001 0.00000 0.00370 0.00373 -1.03385 D27 0.98843 -0.00002 0.00000 0.00219 0.00216 0.99060 D28 -1.15502 -0.00003 0.00000 0.00179 0.00164 -1.15338 D29 0.98826 0.00000 0.00000 0.00231 0.00228 0.99054 D30 3.01428 -0.00003 0.00000 0.00080 0.00072 3.01499 D31 -1.60794 -0.00011 0.00000 0.01099 0.01099 -1.59695 D32 1.24387 -0.00012 0.00000 -0.03082 -0.03071 1.21316 D33 2.92180 0.00002 0.00000 -0.02979 -0.02964 2.89216 D34 -0.50957 0.00000 0.00000 -0.07160 -0.07135 -0.58092 D35 0.25734 -0.00011 0.00000 0.03448 0.03433 0.29167 D36 3.10915 -0.00013 0.00000 -0.00733 -0.00737 3.10178 D37 -1.24719 -0.00019 0.00000 0.03736 0.03724 -1.20995 D38 -3.12278 -0.00007 0.00000 0.01879 0.01874 -3.10404 D39 0.52372 0.00002 0.00000 0.06221 0.06206 0.58579 D40 1.60495 -0.00019 0.00000 -0.00439 -0.00440 1.60054 D41 -0.27064 -0.00007 0.00000 -0.02296 -0.02290 -0.29354 D42 -2.90733 0.00002 0.00000 0.02046 0.02043 -2.88690 Item Value Threshold Converged? Maximum Force 0.011188 0.000450 NO RMS Force 0.001434 0.000300 NO Maximum Displacement 0.114464 0.001800 NO RMS Displacement 0.033136 0.001200 NO Predicted change in Energy=-2.428359D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.993480 1.202172 -0.241868 2 1 0 0.837164 1.270503 -1.301339 3 1 0 1.293099 2.124248 0.222090 4 6 0 1.409916 0.000912 0.303174 5 1 0 1.784941 0.000383 1.311729 6 6 0 1.001475 -1.204326 -0.244418 7 1 0 1.310122 -2.124129 0.218408 8 1 0 0.850481 -1.271870 -1.304944 9 6 0 -0.993084 1.202582 0.241858 10 1 0 -0.836681 1.270930 1.301322 11 1 0 -1.292658 2.124693 -0.222085 12 6 0 -1.410066 0.001441 -0.303067 13 1 0 -1.785465 0.001067 -1.311484 14 6 0 -1.001977 -1.204016 0.244394 15 1 0 -1.311484 -2.123606 -0.218309 16 1 0 -0.850901 -1.271621 1.304917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073119 0.000000 3 H 1.074827 1.804881 0.000000 4 C 1.383298 2.124704 2.128092 0.000000 5 H 2.117633 3.056077 2.437217 1.076024 0.000000 6 C 2.406512 2.696082 3.373734 1.385381 2.118191 7 H 3.372891 3.749246 4.248413 2.129071 2.436053 8 H 2.696565 2.542410 3.749848 2.125791 3.055948 9 C 2.044609 2.394970 2.465053 2.687411 3.210503 10 H 2.394922 3.094447 2.535518 2.767028 2.913297 11 H 2.465333 2.535858 2.623629 3.477103 4.041892 12 C 2.687478 2.767148 3.476953 2.884411 3.579893 13 H 3.210805 2.913718 4.041943 3.580164 4.430468 14 C 3.163548 3.448909 4.042921 2.696763 3.218181 15 H 4.046507 4.160483 5.002206 3.491639 4.054651 16 H 3.451657 4.013045 4.159468 2.781029 2.926722 6 7 8 9 10 6 C 0.000000 7 H 1.074946 0.000000 8 H 1.073348 1.805053 0.000000 9 C 3.163532 4.046271 3.451701 0.000000 10 H 3.448916 4.160275 4.013100 1.073124 0.000000 11 H 4.043008 5.002098 4.159599 1.074838 1.804881 12 C 2.696821 3.491333 2.781214 1.383314 2.124720 13 H 3.218484 4.054588 2.927221 2.117635 3.056059 14 C 2.062222 2.488591 2.415917 2.406616 2.696252 15 H 2.489084 2.657732 2.565214 3.372931 3.749345 16 H 2.415837 2.564623 3.115458 2.696663 2.542593 11 12 13 14 15 11 H 0.000000 12 C 2.128037 0.000000 13 H 2.437095 1.076025 0.000000 14 C 3.373781 1.385416 2.118215 0.000000 15 H 4.248342 2.129021 2.435966 1.074958 0.000000 16 H 3.749911 2.125786 3.055929 1.073361 1.805058 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 -0.989819 -1.202403 -0.256309 2 1 0 -0.818099 -1.270725 -1.313393 3 1 0 -1.296080 -2.124503 0.203245 4 6 0 -1.414241 -0.001177 0.282610 5 1 0 -1.803901 -0.000675 1.285602 6 6 0 -0.997976 1.204094 -0.258987 7 1 0 -1.313401 2.123873 0.199295 8 1 0 -0.831573 1.271647 -1.317204 9 6 0 0.989496 -1.202647 0.256271 10 1 0 0.817701 -1.271004 1.313346 11 1 0 1.295866 -2.124734 -0.203261 12 6 0 1.414264 -0.001473 -0.282536 13 1 0 1.804295 -0.001071 -1.285384 14 6 0 0.998152 1.203952 0.258924 15 1 0 1.314282 2.123567 -0.199230 16 1 0 0.831656 1.271548 1.317137 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6046701 3.9745513 2.4556298 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4135139831 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jd1711\3rd Year Computational\Cope Rearrangement\FRZN Coord\frzncoor_opt2_deriv.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000000 0.006646 -0.000039 Ang= 0.76 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=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619049400 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004948512 0.003427722 -0.000483185 2 1 0.001431847 0.000290642 -0.000694587 3 1 0.000910933 0.000474476 -0.000347477 4 6 0.002422081 -0.003163495 0.001102851 5 1 -0.000124236 0.000093336 -0.000077839 6 6 -0.002542770 -0.000358238 0.000880071 7 1 0.000105928 -0.000472181 -0.000094458 8 1 0.000252792 -0.000298293 -0.000302273 9 6 0.004919793 0.003404890 0.000485246 10 1 -0.001427240 0.000289833 0.000690056 11 1 -0.000890194 0.000475155 0.000347584 12 6 -0.002414665 -0.003172312 -0.001094935 13 1 0.000131174 0.000092183 0.000075335 14 6 0.002491755 -0.000308726 -0.000868631 15 1 -0.000069330 -0.000474217 0.000088815 16 1 -0.000249354 -0.000300774 0.000293426 ------------------------------------------------------------------- Cartesian Forces: Max 0.004948512 RMS 0.001643603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004541399 RMS 0.000814400 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05153 0.00820 0.01476 0.01939 0.02376 Eigenvalues --- 0.02438 0.03543 0.04558 0.06021 0.06169 Eigenvalues --- 0.06222 0.06408 0.06992 0.07099 0.07332 Eigenvalues --- 0.07800 0.07974 0.08042 0.08469 0.08611 Eigenvalues --- 0.09162 0.09624 0.11409 0.14352 0.14862 Eigenvalues --- 0.15219 0.16938 0.22072 0.36482 0.36487 Eigenvalues --- 0.36649 0.36651 0.36667 0.36670 0.36818 Eigenvalues --- 0.36829 0.36859 0.36867 0.44135 0.47609 Eigenvalues --- 0.48676 0.49040 Eigenvectors required to have negative eigenvalues: R4 R9 A18 A6 A25 1 0.61733 -0.60611 -0.11335 -0.11323 0.10621 A12 R3 R12 D3 D35 1 0.10608 -0.09501 -0.09500 -0.09322 -0.09314 RFO step: Lambda0=4.646795591D-06 Lambda=-5.61890658D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01047612 RMS(Int)= 0.00013465 Iteration 2 RMS(Cart)= 0.00009999 RMS(Int)= 0.00009694 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02790 0.00050 0.00000 0.00182 0.00182 2.02972 R2 2.03113 0.00051 0.00000 0.00211 0.00211 2.03323 R3 2.61405 0.00454 0.00000 0.01137 0.01136 2.62542 R4 3.86375 -0.00070 0.00000 -0.05407 -0.05408 3.80967 R5 2.03339 -0.00012 0.00000 -0.00041 -0.00041 2.03298 R6 2.61799 0.00116 0.00000 0.00714 0.00715 2.62514 R7 2.03135 0.00039 0.00000 0.00174 0.00174 2.03310 R8 2.02833 0.00028 0.00000 0.00127 0.00127 2.02960 R9 3.89703 -0.00172 0.00000 -0.08310 -0.08309 3.81395 R10 2.02791 0.00049 0.00000 0.00181 0.00181 2.02972 R11 2.03115 0.00051 0.00000 0.00208 0.00208 2.03323 R12 2.61409 0.00453 0.00000 0.01134 0.01133 2.62542 R13 2.03339 -0.00012 0.00000 -0.00040 -0.00040 2.03299 R14 2.61806 0.00114 0.00000 0.00708 0.00709 2.62514 R15 2.03138 0.00039 0.00000 0.00172 0.00172 2.03309 R16 2.02836 0.00027 0.00000 0.00125 0.00125 2.02961 A1 1.99561 -0.00034 0.00000 -0.00938 -0.00975 1.98586 A2 2.08077 -0.00042 0.00000 -0.00678 -0.00708 2.07368 A3 1.66296 0.00118 0.00000 0.02037 0.02041 1.68337 A4 2.08402 0.00013 0.00000 -0.00463 -0.00482 2.07920 A5 1.74015 0.00051 0.00000 0.01334 0.01335 1.75350 A6 1.77160 -0.00046 0.00000 0.00669 0.00670 1.77830 A7 2.06537 -0.00028 0.00000 -0.00323 -0.00325 2.06212 A8 2.10713 0.00030 0.00000 -0.00202 -0.00220 2.10493 A9 2.06327 -0.00005 0.00000 -0.00141 -0.00144 2.06183 A10 2.08240 0.00010 0.00000 -0.00289 -0.00299 2.07940 A11 2.07918 -0.00006 0.00000 -0.00410 -0.00432 2.07485 A12 1.76461 0.00028 0.00000 0.01291 0.01292 1.77753 A13 1.99540 -0.00017 0.00000 -0.00819 -0.00831 1.98709 A14 1.74875 -0.00007 0.00000 0.00372 0.00373 1.75248 A15 1.66849 0.00001 0.00000 0.01196 0.01197 1.68046 A16 1.66291 0.00119 0.00000 0.02037 0.02041 1.68331 A17 1.74046 0.00050 0.00000 0.01308 0.01309 1.75355 A18 1.77165 -0.00046 0.00000 0.00666 0.00667 1.77832 A19 1.99558 -0.00034 0.00000 -0.00936 -0.00972 1.98586 A20 2.08076 -0.00042 0.00000 -0.00675 -0.00705 2.07371 A21 2.08389 0.00014 0.00000 -0.00455 -0.00473 2.07916 A22 2.06535 -0.00027 0.00000 -0.00320 -0.00323 2.06213 A23 2.10722 0.00030 0.00000 -0.00209 -0.00228 2.10494 A24 2.06326 -0.00005 0.00000 -0.00139 -0.00142 2.06184 A25 1.76464 0.00029 0.00000 0.01290 0.01292 1.77756 A26 1.74931 -0.00010 0.00000 0.00324 0.00324 1.75255 A27 1.66840 0.00002 0.00000 0.01198 0.01199 1.68038 A28 2.08225 0.00012 0.00000 -0.00278 -0.00288 2.07937 A29 2.07910 -0.00006 0.00000 -0.00400 -0.00423 2.07487 A30 1.99537 -0.00017 0.00000 -0.00816 -0.00827 1.98710 D1 2.89253 -0.00073 0.00000 -0.02304 -0.02295 2.86958 D2 -0.58072 -0.00081 0.00000 -0.04584 -0.04573 -0.62645 D3 0.29171 0.00063 0.00000 0.02193 0.02185 0.31356 D4 3.10165 0.00055 0.00000 -0.00088 -0.00093 3.10072 D5 -1.59655 0.00025 0.00000 0.00315 0.00314 -1.59341 D6 1.21339 0.00018 0.00000 -0.01965 -0.01964 1.19375 D7 -3.01360 -0.00003 0.00000 0.00707 0.00705 -3.00655 D8 -0.99195 -0.00001 0.00000 0.00462 0.00464 -0.98730 D9 1.15300 0.00017 0.00000 0.00659 0.00660 1.15960 D10 -0.99197 -0.00001 0.00000 0.00464 0.00467 -0.98730 D11 1.02969 0.00002 0.00000 0.00220 0.00226 1.03195 D12 -3.10855 0.00019 0.00000 0.00417 0.00421 -3.10433 D13 1.15300 0.00017 0.00000 0.00662 0.00662 1.15962 D14 -3.10854 0.00019 0.00000 0.00417 0.00422 -3.10432 D15 -0.96359 0.00036 0.00000 0.00614 0.00617 -0.95742 D16 -3.10364 -0.00002 0.00000 0.00509 0.00511 -3.09853 D17 0.58566 0.00029 0.00000 0.03781 0.03777 0.62343 D18 -1.21019 0.00012 0.00000 0.01695 0.01696 -1.19323 D19 -0.29331 -0.00014 0.00000 -0.01803 -0.01800 -0.31131 D20 -2.88719 0.00018 0.00000 0.01470 0.01466 -2.87254 D21 1.60014 0.00000 0.00000 -0.00616 -0.00615 1.59399 D22 0.96154 -0.00016 0.00000 -0.00439 -0.00438 0.95716 D23 3.10546 0.00003 0.00000 -0.00183 -0.00182 3.10364 D24 -1.15328 -0.00017 0.00000 -0.00667 -0.00670 -1.15998 D25 3.10541 0.00002 0.00000 -0.00179 -0.00177 3.10364 D26 -1.03385 0.00021 0.00000 0.00077 0.00079 -1.03306 D27 0.99060 0.00002 0.00000 -0.00407 -0.00410 0.98650 D28 -1.15338 -0.00017 0.00000 -0.00657 -0.00660 -1.15998 D29 0.99054 0.00002 0.00000 -0.00401 -0.00404 0.98650 D30 3.01499 -0.00017 0.00000 -0.00885 -0.00893 3.00607 D31 -1.59695 0.00026 0.00000 0.00342 0.00340 -1.59355 D32 1.21316 0.00019 0.00000 -0.01949 -0.01948 1.19368 D33 2.89216 -0.00073 0.00000 -0.02277 -0.02268 2.86948 D34 -0.58092 -0.00081 0.00000 -0.04567 -0.04556 -0.62648 D35 0.29167 0.00062 0.00000 0.02189 0.02181 0.31348 D36 3.10178 0.00054 0.00000 -0.00102 -0.00107 3.10071 D37 -1.20995 0.00011 0.00000 0.01678 0.01679 -1.19317 D38 -3.10404 -0.00001 0.00000 0.00546 0.00548 -3.09856 D39 0.58579 0.00029 0.00000 0.03768 0.03764 0.62342 D40 1.60054 -0.00001 0.00000 -0.00644 -0.00642 1.59412 D41 -0.29354 -0.00013 0.00000 -0.01776 -0.01773 -0.31127 D42 -2.88690 0.00017 0.00000 0.01447 0.01443 -2.87247 Item Value Threshold Converged? Maximum Force 0.004541 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.040728 0.001800 NO RMS Displacement 0.010460 0.001200 NO Predicted change in Energy=-2.846142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979270 1.206528 -0.239498 2 1 0 0.843462 1.278540 -1.302523 3 1 0 1.293374 2.126768 0.221097 4 6 0 1.405858 -0.000235 0.300807 5 1 0 1.781698 -0.000391 1.308828 6 6 0 0.979923 -1.206984 -0.239667 7 1 0 1.292697 -2.127158 0.221791 8 1 0 0.841106 -1.279236 -1.302223 9 6 0 -0.978984 1.206917 0.239525 10 1 0 -0.843091 1.278924 1.302542 11 1 0 -1.292782 2.127249 -0.221089 12 6 0 -1.406073 0.000313 -0.300738 13 1 0 -1.782046 0.000294 -1.308714 14 6 0 -0.980572 -1.206603 0.239712 15 1 0 -1.293779 -2.126635 -0.221733 16 1 0 -0.841699 -1.278925 1.302260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074081 0.000000 3 H 1.075941 1.800924 0.000000 4 C 1.389311 2.126552 2.131466 0.000000 5 H 2.120816 3.055341 2.438529 1.075808 0.000000 6 C 2.413512 2.706679 3.380008 1.389164 2.120506 7 H 3.380013 3.758208 4.253926 2.131397 2.438014 8 H 2.706935 2.557777 3.758445 2.127086 3.055773 9 C 2.015992 2.388378 2.451545 2.673657 3.197243 10 H 2.388332 3.103357 2.540245 2.774435 2.919966 11 H 2.451588 2.540343 2.623686 3.475805 4.039793 12 C 2.673680 2.774499 3.475793 2.875554 3.571077 13 H 3.197356 2.920144 4.039853 3.571174 4.421741 14 C 3.145445 3.446959 4.035163 2.674716 3.198139 15 H 4.034482 4.163067 4.998089 3.476013 4.040061 16 H 3.445348 4.020608 4.162474 2.772989 2.918373 6 7 8 9 10 6 C 0.000000 7 H 1.075868 0.000000 8 H 1.074019 1.801535 0.000000 9 C 3.145450 4.034465 3.445384 0.000000 10 H 3.446958 4.163053 4.020634 1.074084 0.000000 11 H 4.035175 4.998082 4.162507 1.075940 1.800925 12 C 2.674747 3.475994 2.773091 1.389310 2.126571 13 H 3.198258 4.040117 2.918589 2.120823 3.055354 14 C 2.018253 2.452651 2.387750 2.413521 2.706724 15 H 2.452713 2.624229 2.538361 3.380004 3.758240 16 H 2.387681 2.538220 3.100833 2.706965 2.557849 11 12 13 14 15 11 H 0.000000 12 C 2.131440 0.000000 13 H 2.438492 1.075812 0.000000 14 C 3.379998 1.389166 2.120515 0.000000 15 H 4.253884 2.131375 2.437983 1.075866 0.000000 16 H 3.758469 2.127104 3.055788 1.074023 1.801540 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 -0.974803 -1.206769 -0.256438 2 1 0 -0.820590 -1.278755 -1.316950 3 1 0 -1.296630 -2.127078 0.198655 4 6 0 -1.410954 -0.000100 0.276390 5 1 0 -1.804195 -0.000025 1.277751 6 6 0 -0.975994 1.206742 -0.256635 7 1 0 -1.296920 2.126848 0.199330 8 1 0 -0.818813 1.279022 -1.316629 9 6 0 0.974862 -1.206717 0.256427 10 1 0 0.820595 -1.278751 1.316932 11 1 0 1.296795 -2.126981 -0.198677 12 6 0 1.410972 -0.000019 -0.276368 13 1 0 1.804344 0.000080 -1.277681 14 6 0 0.975905 1.206803 0.256623 15 1 0 1.296850 2.126904 -0.199335 16 1 0 0.818635 1.279097 1.316607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5882863 4.0453621 2.4743672 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8641320099 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jd1711\3rd Year Computational\Cope Rearrangement\FRZN Coord\frzncoor_opt2_deriv.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 0.001627 -0.000068 Ang= -0.19 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=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619311826 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000479204 -0.000032653 -0.000428236 2 1 0.000079919 0.000077453 -0.000195458 3 1 0.000318555 -0.000147065 0.000084134 4 6 0.000743535 -0.000508720 0.000532658 5 1 -0.000025327 0.000009228 0.000103428 6 6 0.000057377 0.000578482 -0.000303521 7 1 0.000334216 0.000099247 0.000028032 8 1 0.000223740 -0.000076343 -0.000193110 9 6 0.000477941 -0.000032358 0.000427965 10 1 -0.000082418 0.000075632 0.000192843 11 1 -0.000316366 -0.000143316 -0.000083500 12 6 -0.000743405 -0.000510731 -0.000530295 13 1 0.000029614 0.000009187 -0.000101220 14 6 -0.000059472 0.000581619 0.000304133 15 1 -0.000330511 0.000095597 -0.000027806 16 1 -0.000228197 -0.000075259 0.000189953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743535 RMS 0.000312595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000900264 RMS 0.000190167 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05135 0.00827 0.01466 0.01955 0.02383 Eigenvalues --- 0.02475 0.03535 0.04515 0.06018 0.06166 Eigenvalues --- 0.06214 0.06406 0.07037 0.07106 0.07299 Eigenvalues --- 0.07745 0.08000 0.08008 0.08462 0.08679 Eigenvalues --- 0.09245 0.09777 0.11508 0.14612 0.14755 Eigenvalues --- 0.15117 0.16982 0.22075 0.36483 0.36487 Eigenvalues --- 0.36649 0.36650 0.36667 0.36670 0.36818 Eigenvalues --- 0.36829 0.36859 0.36867 0.44108 0.47591 Eigenvalues --- 0.48675 0.49028 Eigenvectors required to have negative eigenvalues: R4 R9 A18 A6 A25 1 0.63387 -0.58784 -0.11545 -0.11533 0.10243 A12 D3 D35 R3 R12 1 0.10230 -0.09668 -0.09662 -0.09616 -0.09615 RFO step: Lambda0=3.294222126D-06 Lambda=-2.48522246D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00242047 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02972 0.00019 0.00000 0.00045 0.00045 2.03017 R2 2.03323 0.00000 0.00000 -0.00004 -0.00004 2.03320 R3 2.62542 0.00019 0.00000 -0.00047 -0.00047 2.62495 R4 3.80967 0.00041 0.00000 0.01078 0.01078 3.82046 R5 2.03298 0.00009 0.00000 0.00024 0.00024 2.03322 R6 2.62514 -0.00034 0.00000 -0.00020 -0.00020 2.62494 R7 2.03310 0.00002 0.00000 0.00004 0.00004 2.03313 R8 2.02960 0.00017 0.00000 0.00045 0.00045 2.03005 R9 3.81395 0.00090 0.00000 0.00209 0.00209 3.81604 R10 2.02972 0.00019 0.00000 0.00044 0.00044 2.03017 R11 2.03323 0.00001 0.00000 -0.00003 -0.00003 2.03320 R12 2.62542 0.00020 0.00000 -0.00047 -0.00047 2.62495 R13 2.03299 0.00008 0.00000 0.00023 0.00023 2.03322 R14 2.62514 -0.00034 0.00000 -0.00020 -0.00020 2.62494 R15 2.03309 0.00003 0.00000 0.00004 0.00004 2.03314 R16 2.02961 0.00016 0.00000 0.00044 0.00044 2.03005 A1 1.98586 0.00004 0.00000 0.00060 0.00060 1.98646 A2 2.07368 0.00011 0.00000 0.00143 0.00143 2.07511 A3 1.68337 0.00004 0.00000 -0.00017 -0.00017 1.68320 A4 2.07920 -0.00030 0.00000 -0.00246 -0.00246 2.07674 A5 1.75350 0.00014 0.00000 0.00171 0.00171 1.75521 A6 1.77830 0.00010 0.00000 -0.00060 -0.00060 1.77769 A7 2.06212 0.00013 0.00000 0.00087 0.00087 2.06299 A8 2.10493 -0.00034 0.00000 -0.00224 -0.00224 2.10269 A9 2.06183 0.00019 0.00000 0.00108 0.00108 2.06291 A10 2.07940 -0.00031 0.00000 -0.00266 -0.00266 2.07674 A11 2.07485 0.00011 0.00000 0.00016 0.00015 2.07501 A12 1.77753 0.00008 0.00000 0.00108 0.00108 1.77861 A13 1.98709 0.00001 0.00000 -0.00048 -0.00049 1.98661 A14 1.75248 0.00022 0.00000 0.00189 0.00190 1.75437 A15 1.68046 0.00007 0.00000 0.00254 0.00254 1.68300 A16 1.68331 0.00004 0.00000 -0.00014 -0.00014 1.68317 A17 1.75355 0.00014 0.00000 0.00168 0.00168 1.75524 A18 1.77832 0.00010 0.00000 -0.00062 -0.00062 1.77770 A19 1.98586 0.00004 0.00000 0.00060 0.00060 1.98646 A20 2.07371 0.00011 0.00000 0.00141 0.00141 2.07512 A21 2.07916 -0.00029 0.00000 -0.00243 -0.00243 2.07673 A22 2.06213 0.00013 0.00000 0.00086 0.00086 2.06299 A23 2.10494 -0.00034 0.00000 -0.00224 -0.00224 2.10270 A24 2.06184 0.00019 0.00000 0.00107 0.00107 2.06291 A25 1.77756 0.00008 0.00000 0.00106 0.00106 1.77862 A26 1.75255 0.00022 0.00000 0.00185 0.00186 1.75440 A27 1.68038 0.00007 0.00000 0.00259 0.00259 1.68297 A28 2.07937 -0.00031 0.00000 -0.00263 -0.00263 2.07673 A29 2.07487 0.00011 0.00000 0.00014 0.00014 2.07501 A30 1.98710 0.00000 0.00000 -0.00049 -0.00049 1.98661 D1 2.86958 -0.00008 0.00000 0.00088 0.00088 2.87045 D2 -0.62645 -0.00012 0.00000 0.00020 0.00020 -0.62625 D3 0.31356 0.00019 0.00000 0.00146 0.00146 0.31502 D4 3.10072 0.00015 0.00000 0.00078 0.00078 3.10150 D5 -1.59341 0.00007 0.00000 0.00081 0.00081 -1.59260 D6 1.19375 0.00003 0.00000 0.00013 0.00013 1.19388 D7 -3.00655 0.00002 0.00000 0.00041 0.00041 -3.00614 D8 -0.98730 0.00010 0.00000 0.00136 0.00136 -0.98595 D9 1.15960 -0.00013 0.00000 -0.00087 -0.00087 1.15873 D10 -0.98730 0.00010 0.00000 0.00136 0.00136 -0.98594 D11 1.03195 0.00018 0.00000 0.00231 0.00231 1.03425 D12 -3.10433 -0.00005 0.00000 0.00008 0.00008 -3.10426 D13 1.15962 -0.00013 0.00000 -0.00089 -0.00089 1.15873 D14 -3.10432 -0.00005 0.00000 0.00006 0.00006 -3.10426 D15 -0.95742 -0.00028 0.00000 -0.00217 -0.00217 -0.95959 D16 -3.09853 -0.00012 0.00000 -0.00291 -0.00291 -3.10144 D17 0.62343 0.00024 0.00000 0.00277 0.00277 0.62620 D18 -1.19323 0.00007 0.00000 -0.00099 -0.00100 -1.19423 D19 -0.31131 -0.00018 0.00000 -0.00363 -0.00363 -0.31494 D20 -2.87254 0.00019 0.00000 0.00205 0.00205 -2.87049 D21 1.59399 0.00001 0.00000 -0.00171 -0.00172 1.59227 D22 0.95716 0.00032 0.00000 0.00238 0.00238 0.95953 D23 3.10364 0.00010 0.00000 0.00059 0.00059 3.10423 D24 -1.15998 0.00017 0.00000 0.00114 0.00114 -1.15884 D25 3.10364 0.00009 0.00000 0.00058 0.00058 3.10422 D26 -1.03306 -0.00013 0.00000 -0.00120 -0.00120 -1.03427 D27 0.98650 -0.00006 0.00000 -0.00065 -0.00065 0.98585 D28 -1.15998 0.00016 0.00000 0.00114 0.00114 -1.15884 D29 0.98650 -0.00006 0.00000 -0.00065 -0.00065 0.98585 D30 3.00607 0.00001 0.00000 -0.00010 -0.00010 3.00597 D31 -1.59355 0.00007 0.00000 0.00088 0.00088 -1.59268 D32 1.19368 0.00003 0.00000 0.00016 0.00016 1.19384 D33 2.86948 -0.00008 0.00000 0.00093 0.00093 2.87041 D34 -0.62648 -0.00012 0.00000 0.00021 0.00021 -0.62626 D35 0.31348 0.00019 0.00000 0.00150 0.00150 0.31498 D36 3.10071 0.00015 0.00000 0.00079 0.00079 3.10150 D37 -1.19317 0.00007 0.00000 -0.00102 -0.00102 -1.19419 D38 -3.09856 -0.00012 0.00000 -0.00289 -0.00289 -3.10144 D39 0.62342 0.00024 0.00000 0.00278 0.00278 0.62621 D40 1.59412 0.00001 0.00000 -0.00178 -0.00178 1.59234 D41 -0.31127 -0.00018 0.00000 -0.00365 -0.00365 -0.31491 D42 -2.87247 0.00019 0.00000 0.00203 0.00202 -2.87045 Item Value Threshold Converged? Maximum Force 0.000900 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.009060 0.001800 NO RMS Displacement 0.002421 0.001200 NO Predicted change in Energy=-1.077471D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981968 1.205657 -0.240455 2 1 0 0.845651 1.277913 -1.303638 3 1 0 1.298168 2.124979 0.220492 4 6 0 1.408163 -0.000364 0.301176 5 1 0 1.783495 -0.000483 1.309521 6 6 0 0.980391 -1.206003 -0.240048 7 1 0 1.295329 -2.125555 0.221227 8 1 0 0.843976 -1.278309 -1.303154 9 6 0 -0.981693 1.206048 0.240483 10 1 0 -0.845319 1.278277 1.303660 11 1 0 -1.297557 2.125482 -0.220473 12 6 0 -1.408374 0.000182 -0.301114 13 1 0 -1.783770 0.000200 -1.309433 14 6 0 -0.981055 -1.205624 0.240099 15 1 0 -1.296380 -2.125051 -0.221164 16 1 0 -0.844632 -1.277984 1.303199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074319 0.000000 3 H 1.075922 1.801461 0.000000 4 C 1.389062 2.127402 2.129716 0.000000 5 H 2.121236 3.056542 2.437030 1.075934 0.000000 6 C 2.411660 2.705406 3.377650 1.389056 2.121183 7 H 3.377620 3.756463 4.250534 2.129685 2.436928 8 H 2.705265 2.556223 3.756349 2.127281 3.056403 9 C 2.021698 2.393462 2.458170 2.677784 3.200753 10 H 2.393437 3.107632 2.546506 2.778143 2.923341 11 H 2.458193 2.546558 2.632915 3.480268 4.043945 12 C 2.677794 2.778179 3.480259 2.880215 3.575216 13 H 3.200804 2.923429 4.043971 3.575263 4.425415 14 C 3.146214 3.447888 4.035859 2.676704 3.199806 15 H 4.035449 4.164158 4.998949 3.478748 4.042575 16 H 3.447869 4.023091 4.164613 2.776950 2.922173 6 7 8 9 10 6 C 0.000000 7 H 1.075888 0.000000 8 H 1.074258 1.801466 0.000000 9 C 3.146216 4.035440 3.447885 0.000000 10 H 3.447883 4.164145 4.023100 1.074318 0.000000 11 H 4.035867 4.998947 4.164632 1.075923 1.801460 12 C 2.676716 3.478737 2.776996 1.389063 2.127406 13 H 3.199859 4.042599 2.922273 2.121236 3.056539 14 C 2.019359 2.455311 2.391161 2.411672 2.705430 15 H 2.455339 2.629195 2.543383 3.377627 3.756485 16 H 2.391129 2.543319 3.105555 2.705285 2.556262 11 12 13 14 15 11 H 0.000000 12 C 2.129714 0.000000 13 H 2.437019 1.075932 0.000000 14 C 3.377657 1.389058 2.121182 0.000000 15 H 4.250533 2.129683 2.436918 1.075890 0.000000 16 H 3.756368 2.127283 3.056400 1.074257 1.801466 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 -0.977632 -1.205881 -0.256987 2 1 0 -0.823400 -1.278115 -1.317721 3 1 0 -1.301372 -2.125265 0.198572 4 6 0 -1.413140 0.000056 0.277373 5 1 0 -1.805414 0.000104 1.279249 6 6 0 -0.976549 1.205779 -0.256573 7 1 0 -1.299403 2.125269 0.199321 8 1 0 -0.822250 1.278108 -1.317229 9 6 0 0.977643 -1.205874 0.256980 10 1 0 0.823384 -1.278126 1.317707 11 1 0 1.301417 -2.125247 -0.198580 12 6 0 1.413149 0.000075 -0.277359 13 1 0 1.805487 0.000129 -1.279208 14 6 0 0.976525 1.205798 0.256566 15 1 0 1.299394 2.125286 -0.199324 16 1 0 0.822188 1.278135 1.317214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5928582 4.0321905 2.4715900 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7676283963 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jd1711\3rd Year Computational\Cope Rearrangement\FRZN Coord\frzncoor_opt2_deriv.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000184 0.000011 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321563 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186891 0.000103978 -0.000038738 2 1 -0.000073239 -0.000035974 0.000076806 3 1 -0.000016364 0.000078241 0.000003538 4 6 -0.000131635 0.000302630 0.000137024 5 1 -0.000038234 0.000009335 -0.000054626 6 6 -0.000226491 -0.000376571 -0.000128781 7 1 0.000089357 -0.000094907 -0.000035787 8 1 0.000055243 0.000013256 0.000002251 9 6 -0.000187602 0.000102729 0.000038040 10 1 0.000072599 -0.000036286 -0.000075770 11 1 0.000017441 0.000077524 -0.000003345 12 6 0.000131344 0.000302456 -0.000136869 13 1 0.000039533 0.000009334 0.000053195 14 6 0.000225603 -0.000374584 0.000128355 15 1 -0.000088000 -0.000094413 0.000035855 16 1 -0.000056446 0.000013251 -0.000001146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376571 RMS 0.000133573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000430414 RMS 0.000084205 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06042 0.00824 0.01512 0.01972 0.02363 Eigenvalues --- 0.02384 0.03540 0.04515 0.05861 0.06027 Eigenvalues --- 0.06205 0.06219 0.07037 0.07071 0.07240 Eigenvalues --- 0.07710 0.07994 0.08001 0.08215 0.08580 Eigenvalues --- 0.09248 0.10144 0.11516 0.14744 0.15104 Eigenvalues --- 0.16358 0.16970 0.22075 0.36484 0.36507 Eigenvalues --- 0.36649 0.36654 0.36667 0.36676 0.36819 Eigenvalues --- 0.36830 0.36862 0.36946 0.44124 0.48264 Eigenvalues --- 0.48675 0.49173 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D38 A18 1 0.62591 -0.56512 -0.11962 -0.11948 -0.11884 A6 R6 R14 D34 D2 1 -0.11864 0.10880 0.10877 0.10701 0.10687 RFO step: Lambda0=4.657517116D-07 Lambda=-2.40650845D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083483 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03017 -0.00007 0.00000 -0.00016 -0.00016 2.03001 R2 2.03320 0.00006 0.00000 0.00016 0.00016 2.03335 R3 2.62495 0.00007 0.00000 0.00050 0.00050 2.62544 R4 3.82046 -0.00007 0.00000 -0.00232 -0.00232 3.81813 R5 2.03322 -0.00006 0.00000 -0.00016 -0.00016 2.03306 R6 2.62494 0.00043 0.00000 0.00039 0.00039 2.62533 R7 2.03313 0.00009 0.00000 0.00022 0.00022 2.03335 R8 2.03005 -0.00001 0.00000 -0.00004 -0.00004 2.03001 R9 3.81604 -0.00007 0.00000 0.00272 0.00272 3.81875 R10 2.03017 -0.00007 0.00000 -0.00016 -0.00016 2.03001 R11 2.03320 0.00006 0.00000 0.00015 0.00015 2.03335 R12 2.62495 0.00007 0.00000 0.00049 0.00049 2.62544 R13 2.03322 -0.00006 0.00000 -0.00016 -0.00016 2.03306 R14 2.62494 0.00043 0.00000 0.00039 0.00039 2.62533 R15 2.03314 0.00009 0.00000 0.00022 0.00022 2.03335 R16 2.03005 -0.00001 0.00000 -0.00004 -0.00004 2.03001 A1 1.98646 0.00000 0.00000 0.00001 0.00001 1.98648 A2 2.07511 -0.00003 0.00000 -0.00019 -0.00019 2.07493 A3 1.68320 -0.00003 0.00000 -0.00009 -0.00009 1.68310 A4 2.07674 0.00006 0.00000 0.00031 0.00031 2.07705 A5 1.75521 -0.00002 0.00000 -0.00011 -0.00011 1.75510 A6 1.77769 -0.00002 0.00000 -0.00006 -0.00006 1.77764 A7 2.06299 -0.00005 0.00000 -0.00029 -0.00029 2.06270 A8 2.10269 0.00012 0.00000 0.00072 0.00072 2.10341 A9 2.06291 -0.00005 0.00000 -0.00022 -0.00022 2.06269 A10 2.07674 0.00006 0.00000 0.00035 0.00035 2.07709 A11 2.07501 -0.00006 0.00000 -0.00018 -0.00018 2.07483 A12 1.77861 -0.00008 0.00000 -0.00111 -0.00111 1.77750 A13 1.98661 -0.00003 0.00000 -0.00016 -0.00016 1.98644 A14 1.75437 0.00004 0.00000 0.00084 0.00084 1.75521 A15 1.68300 0.00010 0.00000 0.00030 0.00030 1.68330 A16 1.68317 -0.00003 0.00000 -0.00008 -0.00008 1.68309 A17 1.75524 -0.00002 0.00000 -0.00013 -0.00013 1.75511 A18 1.77770 -0.00002 0.00000 -0.00006 -0.00006 1.77764 A19 1.98646 0.00000 0.00000 0.00002 0.00002 1.98648 A20 2.07512 -0.00003 0.00000 -0.00019 -0.00019 2.07493 A21 2.07673 0.00006 0.00000 0.00031 0.00031 2.07705 A22 2.06299 -0.00005 0.00000 -0.00029 -0.00029 2.06270 A23 2.10270 0.00012 0.00000 0.00071 0.00071 2.10342 A24 2.06291 -0.00004 0.00000 -0.00022 -0.00022 2.06269 A25 1.77862 -0.00008 0.00000 -0.00111 -0.00111 1.77751 A26 1.75440 0.00004 0.00000 0.00082 0.00082 1.75522 A27 1.68297 0.00010 0.00000 0.00032 0.00032 1.68329 A28 2.07673 0.00006 0.00000 0.00035 0.00035 2.07709 A29 2.07501 -0.00006 0.00000 -0.00018 -0.00018 2.07483 A30 1.98661 -0.00003 0.00000 -0.00016 -0.00016 1.98644 D1 2.87045 0.00004 0.00000 0.00058 0.00058 2.87104 D2 -0.62625 0.00009 0.00000 0.00120 0.00120 -0.62505 D3 0.31502 -0.00004 0.00000 0.00033 0.00033 0.31535 D4 3.10150 0.00002 0.00000 0.00094 0.00094 3.10244 D5 -1.59260 -0.00002 0.00000 0.00037 0.00037 -1.59223 D6 1.19388 0.00003 0.00000 0.00098 0.00098 1.19486 D7 -3.00614 -0.00001 0.00000 -0.00007 -0.00007 -3.00621 D8 -0.98595 -0.00002 0.00000 -0.00010 -0.00010 -0.98605 D9 1.15873 0.00003 0.00000 0.00017 0.00017 1.15890 D10 -0.98594 -0.00002 0.00000 -0.00010 -0.00010 -0.98605 D11 1.03425 -0.00003 0.00000 -0.00014 -0.00014 1.03412 D12 -3.10426 0.00002 0.00000 0.00014 0.00014 -3.10412 D13 1.15873 0.00003 0.00000 0.00017 0.00017 1.15890 D14 -3.10426 0.00002 0.00000 0.00014 0.00014 -3.10412 D15 -0.95959 0.00008 0.00000 0.00041 0.00041 -0.95918 D16 -3.10144 -0.00009 0.00000 -0.00106 -0.00106 -3.10250 D17 0.62620 -0.00003 0.00000 -0.00102 -0.00102 0.62518 D18 -1.19423 -0.00007 0.00000 -0.00063 -0.00063 -1.19485 D19 -0.31494 -0.00004 0.00000 -0.00046 -0.00046 -0.31540 D20 -2.87049 0.00002 0.00000 -0.00042 -0.00042 -2.87091 D21 1.59227 -0.00002 0.00000 -0.00003 -0.00003 1.59225 D22 0.95953 -0.00009 0.00000 -0.00023 -0.00023 0.95931 D23 3.10423 -0.00004 0.00000 0.00006 0.00006 3.10429 D24 -1.15884 -0.00004 0.00000 0.00015 0.00015 -1.15869 D25 3.10422 -0.00004 0.00000 0.00007 0.00007 3.10429 D26 -1.03427 0.00001 0.00000 0.00036 0.00036 -1.03391 D27 0.98585 0.00001 0.00000 0.00045 0.00045 0.98630 D28 -1.15884 -0.00004 0.00000 0.00016 0.00016 -1.15869 D29 0.98585 0.00001 0.00000 0.00044 0.00044 0.98630 D30 3.00597 0.00002 0.00000 0.00053 0.00053 3.00650 D31 -1.59268 -0.00002 0.00000 0.00042 0.00042 -1.59226 D32 1.19384 0.00003 0.00000 0.00101 0.00101 1.19485 D33 2.87041 0.00004 0.00000 0.00062 0.00062 2.87102 D34 -0.62626 0.00009 0.00000 0.00121 0.00121 -0.62506 D35 0.31498 -0.00004 0.00000 0.00035 0.00035 0.31534 D36 3.10150 0.00002 0.00000 0.00095 0.00095 3.10244 D37 -1.19419 -0.00007 0.00000 -0.00065 -0.00065 -1.19484 D38 -3.10144 -0.00009 0.00000 -0.00106 -0.00106 -3.10250 D39 0.62621 -0.00003 0.00000 -0.00103 -0.00103 0.62518 D40 1.59234 -0.00002 0.00000 -0.00007 -0.00007 1.59227 D41 -0.31491 -0.00004 0.00000 -0.00048 -0.00048 -0.31539 D42 -2.87045 0.00002 0.00000 -0.00045 -0.00045 -2.87090 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.002978 0.001800 NO RMS Displacement 0.000835 0.001200 YES Predicted change in Energy=-9.706311D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981358 1.206048 -0.240350 2 1 0 0.844906 1.278267 -1.303432 3 1 0 1.297473 2.125495 0.220600 4 6 0 1.407529 -0.000345 0.301144 5 1 0 1.782474 -0.000449 1.309543 6 6 0 0.981033 -1.206519 -0.240429 7 1 0 1.296905 -2.126119 0.220379 8 1 0 0.844702 -1.278540 -1.303542 9 6 0 -0.981088 1.206435 0.240381 10 1 0 -0.844594 1.278618 1.303461 11 1 0 -1.296856 2.125996 -0.220577 12 6 0 -1.407737 0.000200 -0.301091 13 1 0 -1.782706 0.000232 -1.309480 14 6 0 -0.981704 -1.206136 0.240486 15 1 0 -1.297949 -2.125613 -0.220312 16 1 0 -0.845386 -1.278205 1.303596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074234 0.000000 3 H 1.076004 1.801468 0.000000 4 C 1.389325 2.127454 2.130211 0.000000 5 H 2.121223 3.056434 2.437347 1.075849 0.000000 6 C 2.412567 2.706043 3.378609 1.389264 2.121161 7 H 3.378636 3.757146 4.251614 2.130181 2.437319 8 H 2.705962 2.556807 3.757055 2.127339 3.056328 9 C 2.020470 2.392232 2.457011 2.676846 3.199523 10 H 2.392220 3.106493 2.545238 2.777129 2.921906 11 H 2.457022 2.545263 2.631573 3.479543 4.042933 12 C 2.676852 2.777146 3.479540 2.878960 3.573735 13 H 3.199545 2.921944 4.042943 3.573754 4.423776 14 C 3.146975 3.448543 4.036683 2.676947 3.199569 15 H 4.036783 4.165499 5.000254 3.479697 4.042992 16 H 3.448518 4.023585 4.165321 2.777312 2.922044 6 7 8 9 10 6 C 0.000000 7 H 1.076004 0.000000 8 H 1.074235 1.801447 0.000000 9 C 3.146974 4.036777 3.448522 0.000000 10 H 3.448538 4.165491 4.023585 1.074234 0.000000 11 H 4.036685 5.000252 4.165327 1.076004 1.801467 12 C 2.676952 3.479691 2.777330 1.389325 2.127456 13 H 3.199589 4.043000 2.922083 2.121223 3.056434 14 C 2.020796 2.457404 2.392702 2.412571 2.706051 15 H 2.457417 2.632010 2.545953 3.378636 3.757153 16 H 2.392689 2.545923 3.107019 2.705971 2.556823 11 12 13 14 15 11 H 0.000000 12 C 2.130208 0.000000 13 H 2.437342 1.075849 0.000000 14 C 3.378610 1.389264 2.121161 0.000000 15 H 4.251610 2.130179 2.437314 1.076004 0.000000 16 H 3.757063 2.127341 3.056328 1.074235 1.801447 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 -0.977094 -1.206283 -0.256671 2 1 0 -0.822947 -1.278482 -1.317334 3 1 0 -1.300666 -2.125787 0.198959 4 6 0 -1.412450 0.000033 0.277641 5 1 0 -1.804132 0.000071 1.279657 6 6 0 -0.977223 1.206284 -0.256766 7 1 0 -1.300897 2.125827 0.198712 8 1 0 -0.823223 1.278325 -1.317461 9 6 0 0.977076 -1.206296 0.256668 10 1 0 0.822914 -1.278499 1.317328 11 1 0 1.300649 -2.125801 -0.198961 12 6 0 1.412453 0.000016 -0.277636 13 1 0 1.804161 0.000049 -1.279642 14 6 0 0.977235 1.206274 0.256763 15 1 0 1.300935 2.125809 -0.198713 16 1 0 0.823221 1.278324 1.317455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900247 4.0335002 2.4713445 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7500013732 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jd1711\3rd Year Computational\Cope Rearrangement\FRZN Coord\frzncoor_opt2_deriv.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000095 0.000007 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322417 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045908 -0.000030185 0.000021739 2 1 0.000009555 -0.000016565 -0.000006868 3 1 0.000013879 -0.000012824 -0.000006765 4 6 -0.000000757 -0.000003623 0.000004572 5 1 0.000002072 0.000004028 0.000004322 6 6 0.000020260 0.000036246 0.000012395 7 1 -0.000001167 0.000013150 0.000003942 8 1 -0.000030005 0.000009623 -0.000001713 9 6 0.000045481 -0.000030306 -0.000021845 10 1 -0.000010052 -0.000016780 0.000007039 11 1 -0.000013285 -0.000012734 0.000006762 12 6 0.000000793 -0.000003591 -0.000004374 13 1 -0.000001589 0.000004013 -0.000004541 14 6 -0.000020590 0.000036704 -0.000012552 15 1 0.000001950 0.000012962 -0.000004012 16 1 0.000029363 0.000009880 0.000001900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045908 RMS 0.000017605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050456 RMS 0.000014739 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06296 0.00802 0.01117 0.01984 0.02383 Eigenvalues --- 0.02466 0.03540 0.04516 0.05617 0.06027 Eigenvalues --- 0.06199 0.06221 0.07041 0.07147 0.07393 Eigenvalues --- 0.07725 0.07988 0.08000 0.08277 0.08849 Eigenvalues --- 0.09246 0.10183 0.11513 0.14749 0.15104 Eigenvalues --- 0.16769 0.16971 0.22075 0.36484 0.36508 Eigenvalues --- 0.36649 0.36657 0.36667 0.36708 0.36819 Eigenvalues --- 0.36830 0.36862 0.36967 0.44120 0.48248 Eigenvalues --- 0.48675 0.49981 Eigenvectors required to have negative eigenvalues: R4 R9 A18 A6 R6 1 0.62209 -0.57279 -0.11563 -0.11561 0.11179 R14 D16 D38 D2 D34 1 0.11179 -0.10396 -0.10391 0.09645 0.09638 RFO step: Lambda0=7.866653211D-09 Lambda=-1.37905675D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024793 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03001 0.00000 0.00000 0.00001 0.00001 2.03001 R2 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R3 2.62544 -0.00005 0.00000 -0.00015 -0.00015 2.62529 R4 3.81813 -0.00002 0.00000 0.00005 0.00005 3.81819 R5 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R6 2.62533 -0.00005 0.00000 -0.00002 -0.00002 2.62531 R7 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R9 3.81875 -0.00002 0.00000 -0.00062 -0.00062 3.81813 R10 2.03001 0.00000 0.00000 0.00001 0.00001 2.03001 R11 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R12 2.62544 -0.00005 0.00000 -0.00015 -0.00015 2.62529 R13 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R14 2.62533 -0.00005 0.00000 -0.00002 -0.00002 2.62531 R15 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R16 2.03001 0.00000 0.00000 0.00002 0.00002 2.03002 A1 1.98648 0.00001 0.00000 0.00007 0.00007 1.98655 A2 2.07493 0.00000 0.00000 -0.00015 -0.00015 2.07478 A3 1.68310 0.00000 0.00000 0.00001 0.00001 1.68312 A4 2.07705 -0.00002 0.00000 -0.00001 -0.00001 2.07705 A5 1.75510 0.00001 0.00000 0.00018 0.00018 1.75528 A6 1.77764 0.00001 0.00000 -0.00005 -0.00005 1.77759 A7 2.06270 0.00001 0.00000 0.00012 0.00012 2.06282 A8 2.10341 -0.00002 0.00000 -0.00028 -0.00028 2.10313 A9 2.06269 0.00001 0.00000 0.00017 0.00017 2.06286 A10 2.07709 -0.00001 0.00000 -0.00002 -0.00002 2.07707 A11 2.07483 0.00001 0.00000 -0.00004 -0.00004 2.07478 A12 1.77750 0.00001 0.00000 0.00006 0.00006 1.77756 A13 1.98644 0.00001 0.00000 0.00008 0.00008 1.98652 A14 1.75521 0.00000 0.00000 0.00007 0.00007 1.75528 A15 1.68330 -0.00002 0.00000 -0.00016 -0.00016 1.68314 A16 1.68309 0.00000 0.00000 0.00002 0.00002 1.68311 A17 1.75511 0.00001 0.00000 0.00018 0.00018 1.75529 A18 1.77764 0.00001 0.00000 -0.00005 -0.00005 1.77759 A19 1.98648 0.00001 0.00000 0.00007 0.00007 1.98655 A20 2.07493 0.00000 0.00000 -0.00015 -0.00015 2.07478 A21 2.07705 -0.00002 0.00000 0.00000 0.00000 2.07704 A22 2.06270 0.00001 0.00000 0.00012 0.00012 2.06282 A23 2.10342 -0.00002 0.00000 -0.00028 -0.00028 2.10314 A24 2.06269 0.00001 0.00000 0.00017 0.00017 2.06286 A25 1.77751 0.00001 0.00000 0.00006 0.00006 1.77756 A26 1.75522 0.00000 0.00000 0.00006 0.00006 1.75528 A27 1.68329 -0.00002 0.00000 -0.00015 -0.00015 1.68314 A28 2.07709 -0.00001 0.00000 -0.00001 -0.00001 2.07707 A29 2.07483 0.00001 0.00000 -0.00005 -0.00005 2.07479 A30 1.98644 0.00001 0.00000 0.00008 0.00008 1.98652 D1 2.87104 -0.00001 0.00000 0.00005 0.00005 2.87109 D2 -0.62505 -0.00001 0.00000 0.00013 0.00013 -0.62492 D3 0.31535 0.00001 0.00000 0.00018 0.00018 0.31553 D4 3.10244 0.00001 0.00000 0.00026 0.00026 3.10270 D5 -1.59223 -0.00001 0.00000 -0.00001 -0.00001 -1.59225 D6 1.19486 -0.00001 0.00000 0.00007 0.00007 1.19493 D7 -3.00621 -0.00001 0.00000 -0.00061 -0.00061 -3.00682 D8 -0.98605 -0.00001 0.00000 -0.00049 -0.00049 -0.98654 D9 1.15890 -0.00002 0.00000 -0.00044 -0.00044 1.15845 D10 -0.98605 -0.00001 0.00000 -0.00049 -0.00049 -0.98654 D11 1.03412 0.00000 0.00000 -0.00037 -0.00037 1.03375 D12 -3.10412 -0.00001 0.00000 -0.00033 -0.00033 -3.10445 D13 1.15890 -0.00002 0.00000 -0.00044 -0.00044 1.15845 D14 -3.10412 -0.00001 0.00000 -0.00032 -0.00032 -3.10445 D15 -0.95918 -0.00002 0.00000 -0.00028 -0.00028 -0.95946 D16 -3.10250 0.00000 0.00000 -0.00028 -0.00028 -3.10278 D17 0.62518 -0.00001 0.00000 -0.00033 -0.00033 0.62485 D18 -1.19485 0.00001 0.00000 -0.00016 -0.00016 -1.19502 D19 -0.31540 0.00000 0.00000 -0.00021 -0.00021 -0.31561 D20 -2.87091 -0.00001 0.00000 -0.00026 -0.00026 -2.87117 D21 1.59225 0.00000 0.00000 -0.00009 -0.00009 1.59215 D22 0.95931 0.00002 0.00000 0.00033 0.00033 0.95964 D23 3.10429 0.00001 0.00000 0.00035 0.00035 3.10465 D24 -1.15869 0.00001 0.00000 0.00041 0.00041 -1.15828 D25 3.10429 0.00001 0.00000 0.00035 0.00035 3.10465 D26 -1.03391 0.00000 0.00000 0.00038 0.00038 -1.03353 D27 0.98630 0.00000 0.00000 0.00044 0.00044 0.98673 D28 -1.15869 0.00001 0.00000 0.00041 0.00041 -1.15828 D29 0.98630 0.00000 0.00000 0.00043 0.00043 0.98673 D30 3.00650 0.00000 0.00000 0.00049 0.00049 3.00699 D31 -1.59226 0.00000 0.00000 0.00001 0.00001 -1.59225 D32 1.19485 -0.00001 0.00000 0.00008 0.00008 1.19492 D33 2.87102 -0.00001 0.00000 0.00007 0.00007 2.87109 D34 -0.62506 -0.00001 0.00000 0.00014 0.00014 -0.62492 D35 0.31534 0.00001 0.00000 0.00019 0.00019 0.31553 D36 3.10244 0.00001 0.00000 0.00026 0.00026 3.10270 D37 -1.19484 0.00001 0.00000 -0.00017 -0.00017 -1.19501 D38 -3.10250 0.00000 0.00000 -0.00028 -0.00028 -3.10278 D39 0.62518 -0.00001 0.00000 -0.00033 -0.00033 0.62485 D40 1.59227 0.00000 0.00000 -0.00011 -0.00011 1.59216 D41 -0.31539 0.00000 0.00000 -0.00022 -0.00022 -0.31561 D42 -2.87090 -0.00001 0.00000 -0.00027 -0.00027 -2.87117 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000864 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-6.502187D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0205 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0208 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8168 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8846 -DE/DX = 0.0 ! ! A3 A(2,1,9) 96.4348 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0063 -DE/DX = 0.0 ! ! A5 A(3,1,9) 100.5596 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8511 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1841 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5166 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1833 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.0087 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.8789 -DE/DX = 0.0 ! ! A12 A(4,6,14) 101.8434 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8148 -DE/DX = 0.0 ! ! A14 A(7,6,14) 100.5661 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.4461 -DE/DX = 0.0 ! ! A16 A(1,9,10) 96.434 -DE/DX = 0.0 ! ! A17 A(1,9,11) 100.5603 -DE/DX = 0.0 ! ! A18 A(1,9,12) 101.8515 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8167 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8848 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.006 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.184 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5168 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1833 -DE/DX = 0.0 ! ! A25 A(6,14,12) 101.8436 -DE/DX = 0.0 ! ! A26 A(6,14,15) 100.567 -DE/DX = 0.0 ! ! A27 A(6,14,16) 96.4452 -DE/DX = 0.0 ! ! A28 A(12,14,15) 119.0084 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.8791 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8148 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4983 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8129 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.068 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7568 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -91.2283 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 68.4605 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -172.2434 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.4964 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 66.3999 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.4963 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 59.2506 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -177.853 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) 66.4 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -177.8531 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.9567 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.7601 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 35.8201 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) -68.46 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -18.0711 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -164.491 -DE/DX = 0.0 ! ! D21 D(5,4,6,14) 91.2289 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.9643 -DE/DX = 0.0 ! ! D23 D(4,6,14,15) 177.8629 -DE/DX = 0.0 ! ! D24 D(4,6,14,16) -66.3879 -DE/DX = 0.0 ! ! D25 D(7,6,14,12) 177.8628 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -59.2386 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.5106 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) -66.3878 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.5107 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 172.26 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) -91.2298 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) 68.4597 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 164.4975 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -35.8131 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 18.0675 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 177.7569 -DE/DX = 0.0 ! ! D37 D(9,12,14,6) -68.4591 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -177.7603 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 35.8202 -DE/DX = 0.0 ! ! D40 D(13,12,14,6) 91.2305 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -18.0707 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -164.4903 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981358 1.206048 -0.240350 2 1 0 0.844906 1.278267 -1.303432 3 1 0 1.297473 2.125495 0.220600 4 6 0 1.407529 -0.000345 0.301144 5 1 0 1.782474 -0.000449 1.309543 6 6 0 0.981033 -1.206519 -0.240429 7 1 0 1.296905 -2.126119 0.220379 8 1 0 0.844702 -1.278540 -1.303542 9 6 0 -0.981088 1.206435 0.240381 10 1 0 -0.844594 1.278618 1.303461 11 1 0 -1.296856 2.125996 -0.220577 12 6 0 -1.407737 0.000200 -0.301091 13 1 0 -1.782706 0.000232 -1.309480 14 6 0 -0.981704 -1.206136 0.240486 15 1 0 -1.297949 -2.125613 -0.220312 16 1 0 -0.845386 -1.278205 1.303596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074234 0.000000 3 H 1.076004 1.801468 0.000000 4 C 1.389325 2.127454 2.130211 0.000000 5 H 2.121223 3.056434 2.437347 1.075849 0.000000 6 C 2.412567 2.706043 3.378609 1.389264 2.121161 7 H 3.378636 3.757146 4.251614 2.130181 2.437319 8 H 2.705962 2.556807 3.757055 2.127339 3.056328 9 C 2.020470 2.392232 2.457011 2.676846 3.199523 10 H 2.392220 3.106493 2.545238 2.777129 2.921906 11 H 2.457022 2.545263 2.631573 3.479543 4.042933 12 C 2.676852 2.777146 3.479540 2.878960 3.573735 13 H 3.199545 2.921944 4.042943 3.573754 4.423776 14 C 3.146975 3.448543 4.036683 2.676947 3.199569 15 H 4.036783 4.165499 5.000254 3.479697 4.042992 16 H 3.448518 4.023585 4.165321 2.777312 2.922044 6 7 8 9 10 6 C 0.000000 7 H 1.076004 0.000000 8 H 1.074235 1.801447 0.000000 9 C 3.146974 4.036777 3.448522 0.000000 10 H 3.448538 4.165491 4.023585 1.074234 0.000000 11 H 4.036685 5.000252 4.165327 1.076004 1.801467 12 C 2.676952 3.479691 2.777330 1.389325 2.127456 13 H 3.199589 4.043000 2.922083 2.121223 3.056434 14 C 2.020796 2.457404 2.392702 2.412571 2.706051 15 H 2.457417 2.632010 2.545953 3.378636 3.757153 16 H 2.392689 2.545923 3.107019 2.705971 2.556823 11 12 13 14 15 11 H 0.000000 12 C 2.130208 0.000000 13 H 2.437342 1.075849 0.000000 14 C 3.378610 1.389264 2.121161 0.000000 15 H 4.251610 2.130179 2.437314 1.076004 0.000000 16 H 3.757063 2.127341 3.056328 1.074235 1.801447 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 -0.977094 -1.206283 -0.256671 2 1 0 -0.822947 -1.278482 -1.317334 3 1 0 -1.300666 -2.125787 0.198959 4 6 0 -1.412450 0.000033 0.277641 5 1 0 -1.804132 0.000071 1.279657 6 6 0 -0.977223 1.206284 -0.256766 7 1 0 -1.300897 2.125827 0.198712 8 1 0 -0.823223 1.278325 -1.317461 9 6 0 0.977076 -1.206296 0.256668 10 1 0 0.822914 -1.278499 1.317328 11 1 0 1.300649 -2.125801 -0.198961 12 6 0 1.412453 0.000016 -0.277636 13 1 0 1.804161 0.000049 -1.279642 14 6 0 0.977235 1.206274 0.256763 15 1 0 1.300935 2.125809 -0.198713 16 1 0 0.823221 1.278324 1.317455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900247 4.0335002 2.4713445 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10050 -1.03223 -0.95522 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65467 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57225 -0.52887 -0.50790 -0.50752 -0.50301 Alpha occ. eigenvalues -- -0.47897 -0.33708 -0.28106 Alpha virt. eigenvalues -- 0.14417 0.20671 0.28001 0.28797 0.30969 Alpha virt. eigenvalues -- 0.32787 0.33099 0.34107 0.37753 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38819 0.41869 0.53029 0.53981 Alpha virt. eigenvalues -- 0.57309 0.57360 0.87997 0.88836 0.89372 Alpha virt. eigenvalues -- 0.93605 0.97943 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07487 1.09164 1.12134 1.14691 1.20026 Alpha virt. eigenvalues -- 1.26118 1.28950 1.29577 1.31542 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41956 1.43377 Alpha virt. eigenvalues -- 1.45971 1.48839 1.61267 1.62744 1.67671 Alpha virt. eigenvalues -- 1.77717 1.95826 2.00060 2.28247 2.30788 Alpha virt. eigenvalues -- 2.75375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373066 0.397065 0.387633 0.438420 -0.042388 -0.112776 2 H 0.397065 0.474376 -0.024080 -0.049702 0.002274 0.000557 3 H 0.387633 -0.024080 0.471776 -0.044481 -0.002378 0.003383 4 C 0.438420 -0.049702 -0.044481 5.303646 0.407690 0.438520 5 H -0.042388 0.002274 -0.002378 0.407690 0.468759 -0.042391 6 C -0.112776 0.000557 0.003383 0.438520 -0.042391 5.372928 7 H 0.003384 -0.000042 -0.000062 -0.044483 -0.002380 0.387636 8 H 0.000554 0.001853 -0.000042 -0.049725 0.002275 0.397072 9 C 0.093394 -0.021001 -0.010558 -0.055799 0.000218 -0.018446 10 H -0.021002 0.000959 -0.000564 -0.006381 0.000398 0.000460 11 H -0.010558 -0.000564 -0.000292 0.001084 -0.000016 0.000187 12 C -0.055798 -0.006380 0.001084 -0.052682 0.000010 -0.055770 13 H 0.000218 0.000398 -0.000016 0.000010 0.000004 0.000218 14 C -0.018446 0.000460 0.000187 -0.055772 0.000218 0.093279 15 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010535 16 H 0.000460 -0.000005 -0.000011 -0.006379 0.000397 -0.020969 7 8 9 10 11 12 1 C 0.003384 0.000554 0.093394 -0.021002 -0.010558 -0.055798 2 H -0.000042 0.001853 -0.021001 0.000959 -0.000564 -0.006380 3 H -0.000062 -0.000042 -0.010558 -0.000564 -0.000292 0.001084 4 C -0.044483 -0.049725 -0.055799 -0.006381 0.001084 -0.052682 5 H -0.002380 0.002275 0.000218 0.000398 -0.000016 0.000010 6 C 0.387636 0.397072 -0.018446 0.000460 0.000187 -0.055770 7 H 0.471773 -0.024087 0.000187 -0.000011 0.000000 0.001082 8 H -0.024087 0.474394 0.000460 -0.000005 -0.000011 -0.006379 9 C 0.000187 0.000460 5.373066 0.397066 0.387633 0.438419 10 H -0.000011 -0.000005 0.397066 0.474377 -0.024080 -0.049702 11 H 0.000000 -0.000011 0.387633 -0.024080 0.471777 -0.044481 12 C 0.001082 -0.006379 0.438419 -0.049702 -0.044481 5.303643 13 H -0.000016 0.000397 -0.042388 0.002274 -0.002378 0.407690 14 C -0.010536 -0.020968 -0.112775 0.000558 0.003383 0.438520 15 H -0.000291 -0.000562 0.003384 -0.000042 -0.000062 -0.044484 16 H -0.000562 0.000957 0.000554 0.001853 -0.000042 -0.049725 13 14 15 16 1 C 0.000218 -0.018446 0.000187 0.000460 2 H 0.000398 0.000460 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000010 -0.055772 0.001082 -0.006379 5 H 0.000004 0.000218 -0.000016 0.000397 6 C 0.000218 0.093279 -0.010535 -0.020969 7 H -0.000016 -0.010536 -0.000291 -0.000562 8 H 0.000397 -0.020968 -0.000562 0.000957 9 C -0.042388 -0.112775 0.003384 0.000554 10 H 0.002274 0.000558 -0.000042 0.001853 11 H -0.002378 0.003383 -0.000062 -0.000042 12 C 0.407690 0.438520 -0.044484 -0.049725 13 H 0.468758 -0.042391 -0.002380 0.002275 14 C -0.042391 5.372928 0.387636 0.397073 15 H -0.002380 0.387636 0.471773 -0.024087 16 H 0.002275 0.397073 -0.024087 0.474395 Mulliken charges: 1 1 C -0.433412 2 H 0.223842 3 H 0.218419 4 C -0.225049 5 H 0.207328 6 C -0.433353 7 H 0.218409 8 H 0.223817 9 C -0.433413 10 H 0.223842 11 H 0.218418 12 C -0.225048 13 H 0.207329 14 C -0.433354 15 H 0.218408 16 H 0.223817 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008849 4 C -0.017721 6 C 0.008873 9 C 0.008847 12 C -0.017719 14 C 0.008871 Electronic spatial extent (au): = 569.9381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3761 YY= -35.6401 ZZ= -36.8762 XY= 0.0001 XZ= -2.0242 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4119 YY= 3.3240 ZZ= 2.0879 XY= 0.0001 XZ= -2.0242 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0006 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0028 XXZ= -0.0002 XZZ= -0.0001 YZZ= -0.0003 YYZ= 0.0000 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6831 YYYY= -308.2695 ZZZZ= -86.4929 XXXY= 0.0004 XXXZ= -13.2313 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= -2.6506 ZZZY= 0.0000 XXYY= -111.4967 XXZZ= -73.4658 YYZZ= -68.8266 XXYZ= 0.0000 YYXZ= -4.0246 ZZXY= 0.0000 N-N= 2.317500013732D+02 E-N=-1.001840273952D+03 KE= 2.312260606487D+02 1|1| IMPERIAL COLLEGE-CHWS-123|FTS|RHF|3-21G|C6H10|JD1711|21-Mar-2014| 0||# opt=(ts,modredundant) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.9813583453,1.2060483616,-0.2403496172|H,0.844905967 5,1.2782673044,-1.3034321934|H,1.2974726446,2.1254950155,0.220600096|C ,1.4075293171,-0.0003454659,0.3011437777|H,1.7824738073,-0.0004491061, 1.3095425528|C,0.9810328971,-1.2065188305,-0.2404294776|H,1.2969050793 ,-2.1261188336,0.2203792355|H,0.8447020829,-1.2785399113,-1.3035416367 |C,-0.9810880772,1.2064346912,0.2403813619|H,-0.8445937316,1.278617636 1,1.3034607592|H,-1.2968558234,2.1259963829,-0.2205770962|C,-1.4077365 292,0.0002000237,-0.3010911729|H,-1.7827063832,0.000232236,-1.30948039 52|C,-0.9817041989,-1.2061357967,0.2404862517|H,-1.297949207,-2.125613 3654,-0.2203115517|H,-0.8453855305,-1.2782054317,1.303596436||Version= EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=1.646e-009|RMSF=1.761e -005|Dipole=-0.000003,0.0000283,-0.0000013|Quadrupole=-4.07221,2.47133 75,1.6008726,0.0012875,1.4112703,-0.0002817|PG=C01 [X(C6H10)]||@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 21 16:00:36 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\jd1711\3rd Year Computational\Cope Rearrangement\FRZN Coord\frzncoor_opt2_deriv.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9813583453,1.2060483616,-0.2403496172 H,0,0.8449059675,1.2782673044,-1.3034321934 H,0,1.2974726446,2.1254950155,0.220600096 C,0,1.4075293171,-0.0003454659,0.3011437777 H,0,1.7824738073,-0.0004491061,1.3095425528 C,0,0.9810328971,-1.2065188305,-0.2404294776 H,0,1.2969050793,-2.1261188336,0.2203792355 H,0,0.8447020829,-1.2785399113,-1.3035416367 C,0,-0.9810880772,1.2064346912,0.2403813619 H,0,-0.8445937316,1.2786176361,1.3034607592 H,0,-1.2968558234,2.1259963829,-0.2205770962 C,0,-1.4077365292,0.0002000237,-0.3010911729 H,0,-1.7827063832,0.000232236,-1.3094803952 C,0,-0.9817041989,-1.2061357967,0.2404862517 H,0,-1.297949207,-2.1256133654,-0.2203115517 H,0,-0.8453855305,-1.2782054317,1.303596436 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0205 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0208 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8168 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8846 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 96.4348 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.0063 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 100.5596 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 101.8511 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1841 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.5166 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1833 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 119.0087 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.8789 calculate D2E/DX2 analytically ! ! A12 A(4,6,14) 101.8434 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8148 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 100.5661 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 96.4461 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 96.434 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 100.5603 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 101.8515 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8167 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8848 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 119.006 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.184 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.5168 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1833 calculate D2E/DX2 analytically ! ! A25 A(6,14,12) 101.8436 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 100.567 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 96.4452 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 119.0084 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 118.8791 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8148 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.4983 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8129 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.068 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.7568 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -91.2283 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) 68.4605 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -172.2434 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -56.4964 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) 66.3999 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -56.4963 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) 59.2506 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) -177.853 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) 66.4 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) -177.8531 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -54.9567 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -177.7601 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 35.8201 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,14) -68.46 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -18.0711 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -164.491 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,14) 91.2289 calculate D2E/DX2 analytically ! ! D22 D(4,6,14,12) 54.9643 calculate D2E/DX2 analytically ! ! D23 D(4,6,14,15) 177.8629 calculate D2E/DX2 analytically ! ! D24 D(4,6,14,16) -66.3879 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,12) 177.8628 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -59.2386 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.5106 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,12) -66.3878 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.5107 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 172.26 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,13) -91.2298 calculate D2E/DX2 analytically ! ! D32 D(1,9,12,14) 68.4597 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 164.4975 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -35.8131 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 18.0675 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 177.7569 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,6) -68.4591 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -177.7603 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 35.8202 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,6) 91.2305 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -18.0707 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -164.4903 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981358 1.206048 -0.240350 2 1 0 0.844906 1.278267 -1.303432 3 1 0 1.297473 2.125495 0.220600 4 6 0 1.407529 -0.000345 0.301144 5 1 0 1.782474 -0.000449 1.309543 6 6 0 0.981033 -1.206519 -0.240429 7 1 0 1.296905 -2.126119 0.220379 8 1 0 0.844702 -1.278540 -1.303542 9 6 0 -0.981088 1.206435 0.240381 10 1 0 -0.844594 1.278618 1.303461 11 1 0 -1.296856 2.125996 -0.220577 12 6 0 -1.407737 0.000200 -0.301091 13 1 0 -1.782706 0.000232 -1.309480 14 6 0 -0.981704 -1.206136 0.240486 15 1 0 -1.297949 -2.125613 -0.220312 16 1 0 -0.845386 -1.278205 1.303596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074234 0.000000 3 H 1.076004 1.801468 0.000000 4 C 1.389325 2.127454 2.130211 0.000000 5 H 2.121223 3.056434 2.437347 1.075849 0.000000 6 C 2.412567 2.706043 3.378609 1.389264 2.121161 7 H 3.378636 3.757146 4.251614 2.130181 2.437319 8 H 2.705962 2.556807 3.757055 2.127339 3.056328 9 C 2.020470 2.392232 2.457011 2.676846 3.199523 10 H 2.392220 3.106493 2.545238 2.777129 2.921906 11 H 2.457022 2.545263 2.631573 3.479543 4.042933 12 C 2.676852 2.777146 3.479540 2.878960 3.573735 13 H 3.199545 2.921944 4.042943 3.573754 4.423776 14 C 3.146975 3.448543 4.036683 2.676947 3.199569 15 H 4.036783 4.165499 5.000254 3.479697 4.042992 16 H 3.448518 4.023585 4.165321 2.777312 2.922044 6 7 8 9 10 6 C 0.000000 7 H 1.076004 0.000000 8 H 1.074235 1.801447 0.000000 9 C 3.146974 4.036777 3.448522 0.000000 10 H 3.448538 4.165491 4.023585 1.074234 0.000000 11 H 4.036685 5.000252 4.165327 1.076004 1.801467 12 C 2.676952 3.479691 2.777330 1.389325 2.127456 13 H 3.199589 4.043000 2.922083 2.121223 3.056434 14 C 2.020796 2.457404 2.392702 2.412571 2.706051 15 H 2.457417 2.632010 2.545953 3.378636 3.757153 16 H 2.392689 2.545923 3.107019 2.705971 2.556823 11 12 13 14 15 11 H 0.000000 12 C 2.130208 0.000000 13 H 2.437342 1.075849 0.000000 14 C 3.378610 1.389264 2.121161 0.000000 15 H 4.251610 2.130179 2.437314 1.076004 0.000000 16 H 3.757063 2.127341 3.056328 1.074235 1.801447 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 -0.977094 -1.206283 -0.256671 2 1 0 -0.822947 -1.278482 -1.317334 3 1 0 -1.300666 -2.125787 0.198959 4 6 0 -1.412450 0.000033 0.277641 5 1 0 -1.804132 0.000071 1.279657 6 6 0 -0.977223 1.206284 -0.256766 7 1 0 -1.300897 2.125827 0.198712 8 1 0 -0.823223 1.278325 -1.317461 9 6 0 0.977076 -1.206296 0.256668 10 1 0 0.822914 -1.278499 1.317328 11 1 0 1.300649 -2.125801 -0.198961 12 6 0 1.412453 0.000016 -0.277636 13 1 0 1.804161 0.000049 -1.279642 14 6 0 0.977235 1.206274 0.256763 15 1 0 1.300935 2.125809 -0.198713 16 1 0 0.823221 1.278324 1.317455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900247 4.0335002 2.4713445 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7500013732 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jd1711\3rd Year Computational\Cope Rearrangement\FRZN Coord\frzncoor_opt2_deriv.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322417 A.U. after 1 cycles NFock= 1 Conv=0.14D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.75D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.68D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.50D-10 5.67D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.74D-11 2.70D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.50D-12 5.24D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.59D-14 8.31D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.22D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10050 -1.03223 -0.95522 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65467 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57225 -0.52887 -0.50790 -0.50752 -0.50301 Alpha occ. eigenvalues -- -0.47897 -0.33708 -0.28106 Alpha virt. eigenvalues -- 0.14417 0.20671 0.28001 0.28797 0.30969 Alpha virt. eigenvalues -- 0.32787 0.33099 0.34107 0.37753 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38819 0.41869 0.53029 0.53981 Alpha virt. eigenvalues -- 0.57309 0.57360 0.87997 0.88836 0.89372 Alpha virt. eigenvalues -- 0.93605 0.97943 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07487 1.09164 1.12134 1.14691 1.20026 Alpha virt. eigenvalues -- 1.26118 1.28950 1.29577 1.31542 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41956 1.43377 Alpha virt. eigenvalues -- 1.45971 1.48839 1.61267 1.62744 1.67671 Alpha virt. eigenvalues -- 1.77717 1.95826 2.00060 2.28247 2.30788 Alpha virt. eigenvalues -- 2.75375 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373066 0.397065 0.387633 0.438420 -0.042388 -0.112776 2 H 0.397065 0.474376 -0.024080 -0.049702 0.002274 0.000557 3 H 0.387633 -0.024080 0.471776 -0.044481 -0.002378 0.003383 4 C 0.438420 -0.049702 -0.044481 5.303646 0.407690 0.438520 5 H -0.042388 0.002274 -0.002378 0.407690 0.468759 -0.042391 6 C -0.112776 0.000557 0.003383 0.438520 -0.042391 5.372928 7 H 0.003384 -0.000042 -0.000062 -0.044483 -0.002380 0.387636 8 H 0.000554 0.001853 -0.000042 -0.049725 0.002275 0.397072 9 C 0.093394 -0.021001 -0.010558 -0.055799 0.000218 -0.018446 10 H -0.021002 0.000959 -0.000564 -0.006381 0.000398 0.000460 11 H -0.010558 -0.000564 -0.000292 0.001084 -0.000016 0.000187 12 C -0.055798 -0.006380 0.001084 -0.052682 0.000010 -0.055770 13 H 0.000218 0.000398 -0.000016 0.000010 0.000004 0.000218 14 C -0.018446 0.000460 0.000187 -0.055772 0.000218 0.093279 15 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010535 16 H 0.000460 -0.000005 -0.000011 -0.006379 0.000397 -0.020969 7 8 9 10 11 12 1 C 0.003384 0.000554 0.093394 -0.021002 -0.010558 -0.055798 2 H -0.000042 0.001853 -0.021001 0.000959 -0.000564 -0.006380 3 H -0.000062 -0.000042 -0.010558 -0.000564 -0.000292 0.001084 4 C -0.044483 -0.049725 -0.055799 -0.006381 0.001084 -0.052682 5 H -0.002380 0.002275 0.000218 0.000398 -0.000016 0.000010 6 C 0.387636 0.397072 -0.018446 0.000460 0.000187 -0.055770 7 H 0.471773 -0.024087 0.000187 -0.000011 0.000000 0.001082 8 H -0.024087 0.474394 0.000460 -0.000005 -0.000011 -0.006379 9 C 0.000187 0.000460 5.373066 0.397066 0.387633 0.438419 10 H -0.000011 -0.000005 0.397066 0.474377 -0.024080 -0.049702 11 H 0.000000 -0.000011 0.387633 -0.024080 0.471777 -0.044481 12 C 0.001082 -0.006379 0.438419 -0.049702 -0.044481 5.303643 13 H -0.000016 0.000397 -0.042388 0.002274 -0.002378 0.407690 14 C -0.010536 -0.020968 -0.112775 0.000558 0.003383 0.438520 15 H -0.000291 -0.000562 0.003384 -0.000042 -0.000062 -0.044484 16 H -0.000562 0.000957 0.000554 0.001853 -0.000042 -0.049725 13 14 15 16 1 C 0.000218 -0.018446 0.000187 0.000460 2 H 0.000398 0.000460 -0.000011 -0.000005 3 H -0.000016 0.000187 0.000000 -0.000011 4 C 0.000010 -0.055772 0.001082 -0.006379 5 H 0.000004 0.000218 -0.000016 0.000397 6 C 0.000218 0.093279 -0.010535 -0.020969 7 H -0.000016 -0.010536 -0.000291 -0.000562 8 H 0.000397 -0.020968 -0.000562 0.000957 9 C -0.042388 -0.112775 0.003384 0.000554 10 H 0.002274 0.000558 -0.000042 0.001853 11 H -0.002378 0.003383 -0.000062 -0.000042 12 C 0.407690 0.438520 -0.044484 -0.049725 13 H 0.468758 -0.042391 -0.002380 0.002275 14 C -0.042391 5.372928 0.387636 0.397073 15 H -0.002380 0.387636 0.471773 -0.024087 16 H 0.002275 0.397073 -0.024087 0.474395 Mulliken charges: 1 1 C -0.433412 2 H 0.223842 3 H 0.218419 4 C -0.225049 5 H 0.207328 6 C -0.433353 7 H 0.218409 8 H 0.223817 9 C -0.433413 10 H 0.223842 11 H 0.218418 12 C -0.225048 13 H 0.207329 14 C -0.433354 15 H 0.218408 16 H 0.223817 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008849 4 C -0.017721 6 C 0.008873 9 C 0.008847 12 C -0.017719 14 C 0.008871 APT charges: 1 1 C 0.084220 2 H -0.009713 3 H 0.017993 4 C -0.212456 5 H 0.027420 6 C 0.084245 7 H 0.018019 8 H -0.009727 9 C 0.084217 10 H -0.009714 11 H 0.017993 12 C -0.212452 13 H 0.027420 14 C 0.084244 15 H 0.018019 16 H -0.009728 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092500 4 C -0.185036 6 C 0.092537 9 C 0.092496 12 C -0.185032 14 C 0.092535 Electronic spatial extent (au): = 569.9381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3761 YY= -35.6401 ZZ= -36.8762 XY= 0.0001 XZ= -2.0242 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4119 YY= 3.3240 ZZ= 2.0879 XY= 0.0001 XZ= -2.0242 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0006 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0028 XXZ= -0.0002 XZZ= -0.0001 YZZ= -0.0003 YYZ= 0.0000 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6831 YYYY= -308.2695 ZZZZ= -86.4929 XXXY= 0.0004 XXXZ= -13.2313 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= -2.6506 ZZZY= 0.0000 XXYY= -111.4967 XXZZ= -73.4658 YYZZ= -68.8266 XXYZ= 0.0000 YYXZ= -4.0246 ZZXY= 0.0000 N-N= 2.317500013732D+02 E-N=-1.001840273946D+03 KE= 2.312260606472D+02 Exact polarizability: 64.159 0.000 70.951 -5.797 0.000 49.767 Approx polarizability: 63.862 0.000 69.203 -7.393 0.000 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9152 -0.0005 -0.0004 0.0002 1.7744 4.8558 Low frequencies --- 6.5835 209.6018 395.8997 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0434059 2.5555640 0.4528703 Diagonal vibrational hyperpolarizability: 0.0007562 -0.0326699 -0.0002421 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9152 209.6018 395.8997 Red. masses -- 9.8853 2.2190 6.7672 Frc consts -- 3.8963 0.0574 0.6249 IR Inten -- 5.8447 1.5756 0.0000 Raman Activ -- 0.0001 0.0000 16.9447 Depolar (P) -- 0.2886 0.6778 0.3834 Depolar (U) -- 0.4479 0.8079 0.5543 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 3 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 4 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 5 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 8 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 9 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 10 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 11 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 12 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 14 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 15 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 16 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 419.1723 421.9599 496.9946 Red. masses -- 4.3758 1.9980 1.8039 Frc consts -- 0.4530 0.2096 0.2625 IR Inten -- 0.0011 6.3578 0.0000 Raman Activ -- 17.2249 0.0026 3.8842 Depolar (P) -- 0.7500 0.7500 0.5425 Depolar (U) -- 0.8571 0.8571 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 3 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.01 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 6 6 -0.20 0.17 -0.04 -0.04 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 8 1 -0.26 0.22 -0.05 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 9 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 11 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.01 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 14 6 -0.20 -0.17 -0.04 -0.04 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 -0.26 -0.22 -0.05 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 527.9802 574.7324 876.1518 Red. masses -- 1.5774 2.6360 1.6032 Frc consts -- 0.2591 0.5130 0.7251 IR Inten -- 1.2922 0.0000 171.6578 Raman Activ -- 0.0000 36.1951 0.0003 Depolar (P) -- 0.7496 0.7495 0.7240 Depolar (U) -- 0.8569 0.8568 0.8399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 2 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.14 -0.03 -0.03 3 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.36 -0.03 0.11 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.15 0.00 -0.01 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.33 0.00 0.18 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.36 0.03 0.11 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.14 0.03 -0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 10 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.14 0.03 -0.03 11 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.36 0.03 0.11 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.33 0.00 0.18 14 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 -0.01 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.36 -0.03 0.12 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.14 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.6021 905.2402 909.5948 Red. masses -- 1.3915 1.1816 1.1447 Frc consts -- 0.6300 0.5705 0.5580 IR Inten -- 0.0049 30.1713 0.0005 Raman Activ -- 9.7521 0.0000 0.7381 Depolar (P) -- 0.7224 0.5550 0.7500 Depolar (U) -- 0.8388 0.7138 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 2 1 0.14 0.06 0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 3 1 -0.31 -0.02 -0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 4 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 5 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 6 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 7 1 -0.31 0.02 -0.16 0.42 0.02 0.17 0.21 -0.11 0.25 8 1 0.14 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 9 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 10 1 -0.14 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 11 1 0.30 -0.02 0.16 0.42 0.02 0.17 -0.21 0.11 -0.26 12 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 1 0.41 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 14 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 15 1 0.31 0.02 0.16 -0.42 0.02 -0.17 0.21 0.11 0.25 16 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.0855 1087.1147 1097.1112 Red. masses -- 1.2973 1.9477 1.2738 Frc consts -- 0.7938 1.3562 0.9033 IR Inten -- 3.4983 0.0000 38.4068 Raman Activ -- 0.0000 36.3729 0.0000 Depolar (P) -- 0.7438 0.1279 0.7458 Depolar (U) -- 0.8531 0.2268 0.8544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 2 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.24 -0.08 -0.05 3 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 0.11 0.14 0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 6 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 7 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 8 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 9 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 10 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.24 0.08 -0.05 11 1 0.02 -0.15 0.23 0.14 -0.22 0.28 0.11 -0.14 0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 14 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 15 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 16 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.3673 1135.2737 1137.1801 Red. masses -- 1.0525 1.7021 1.0261 Frc consts -- 0.7604 1.2925 0.7818 IR Inten -- 0.0000 4.3289 2.7760 Raman Activ -- 3.5535 0.0000 0.0000 Depolar (P) -- 0.7500 0.7491 0.0821 Depolar (U) -- 0.8571 0.8566 0.1517 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 2 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 3 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 4 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 6 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 7 1 0.26 0.16 -0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 8 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 9 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 10 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 11 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 12 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 15 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 16 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1164.8904 1221.8566 1247.2943 Red. masses -- 1.2570 1.1709 1.2331 Frc consts -- 1.0050 1.0299 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9805 12.5731 7.7194 Depolar (P) -- 0.6646 0.0863 0.7500 Depolar (U) -- 0.7985 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 2 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 3 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 5 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 6 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 7 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 8 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 9 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 10 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 11 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 13 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 14 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 15 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 16 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.0486 1367.8591 1391.4501 Red. masses -- 1.3422 1.4599 1.8720 Frc consts -- 1.2696 1.6093 2.1354 IR Inten -- 6.1996 2.9465 0.0000 Raman Activ -- 0.0001 0.0001 23.8626 Depolar (P) -- 0.7499 0.3791 0.2107 Depolar (U) -- 0.8570 0.5498 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 1 -0.40 0.08 -0.07 0.20 -0.19 -0.02 0.19 -0.39 -0.03 3 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 1 -0.40 -0.08 -0.07 -0.20 -0.19 0.02 -0.19 -0.39 0.03 11 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 16 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9141 1414.3081 1575.2343 Red. masses -- 1.3658 1.9616 1.4007 Frc consts -- 1.6041 2.3118 2.0477 IR Inten -- 0.0003 1.1721 4.9067 Raman Activ -- 26.1137 0.0072 0.0000 Depolar (P) -- 0.7500 0.7500 0.0395 Depolar (U) -- 0.8571 0.8571 0.0759 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 2 1 0.08 -0.20 -0.04 0.12 -0.38 -0.04 0.00 -0.14 0.03 3 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 7 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.03 0.05 -0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 10 1 0.08 0.20 -0.04 0.12 0.38 -0.04 0.00 -0.14 -0.03 11 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9657 1677.6915 1679.4390 Red. masses -- 1.2442 1.4318 1.2231 Frc consts -- 1.8906 2.3744 2.0325 IR Inten -- 0.0000 0.1986 11.5070 Raman Activ -- 18.3095 0.0020 0.0000 Depolar (P) -- 0.7500 0.7500 0.7487 Depolar (U) -- 0.8571 0.8571 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 0.03 -0.01 0.06 0.03 2 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 3 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 6 6 0.00 0.00 0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 7 1 0.07 0.19 -0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 8 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 9 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 10 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 11 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 14 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.06 0.03 15 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 16 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.7002 1731.9320 3299.1558 Red. masses -- 1.2185 2.5155 1.0605 Frc consts -- 2.0280 4.4456 6.8006 IR Inten -- 0.0000 0.0000 18.9546 Raman Activ -- 18.7585 3.3389 0.0126 Depolar (P) -- 0.7471 0.7500 0.7499 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.00 -0.03 -0.01 2 1 0.07 0.32 -0.05 0.04 0.32 -0.06 -0.04 0.01 0.26 3 1 -0.06 0.15 0.32 -0.03 0.02 0.22 0.11 0.33 -0.17 4 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 5 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 6 6 0.01 0.06 -0.03 -0.02 -0.12 0.03 0.00 0.03 -0.01 7 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 0.11 -0.32 -0.16 8 1 0.07 -0.33 -0.05 -0.04 0.32 0.06 -0.04 -0.01 0.25 9 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 10 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.26 11 1 0.06 0.15 -0.32 -0.03 -0.02 0.22 0.11 -0.33 -0.17 12 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 13 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 0.26 14 6 -0.01 0.06 0.03 -0.02 0.12 0.03 0.00 -0.03 -0.01 15 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 0.11 0.32 -0.16 16 1 -0.07 -0.33 0.05 -0.04 -0.32 0.06 -0.04 0.01 0.25 34 35 36 A A A Frequencies -- 3299.6559 3303.9602 3306.0279 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7925 6.8394 6.8073 IR Inten -- 0.0049 0.0002 42.1993 Raman Activ -- 48.7674 149.1741 0.0005 Depolar (P) -- 0.7500 0.2689 0.3488 Depolar (U) -- 0.8571 0.4238 0.5172 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 2 1 0.05 -0.01 -0.32 0.04 -0.01 -0.23 -0.06 0.02 0.33 3 1 -0.11 -0.32 0.17 -0.10 -0.29 0.15 0.11 0.31 -0.16 4 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 0.00 6 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 7 1 0.11 -0.33 -0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 8 1 -0.05 -0.01 0.32 0.04 0.01 -0.23 0.06 0.02 -0.33 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 1 0.05 0.01 -0.32 -0.04 -0.01 0.23 0.06 0.02 -0.33 11 1 -0.11 0.32 0.17 0.10 -0.29 -0.15 -0.11 0.31 0.16 12 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 0.00 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.11 0.33 -0.17 0.10 0.29 -0.15 0.11 0.31 -0.16 16 1 -0.05 0.01 0.32 -0.04 0.01 0.23 -0.06 0.02 0.33 37 38 39 A A A Frequencies -- 3316.8936 3319.4787 3372.4686 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0350 7.4691 IR Inten -- 26.6027 0.0000 6.1885 Raman Activ -- 0.0000 320.1730 0.0000 Depolar (P) -- 0.1883 0.1413 0.7465 Depolar (U) -- 0.3169 0.2476 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 2 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 -0.06 0.03 0.36 3 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 8 1 0.04 0.01 -0.21 0.04 0.02 -0.26 0.06 0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 10 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 0.06 0.03 -0.36 11 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 16 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 -0.06 0.03 0.36 40 41 42 A A A Frequencies -- 3378.0954 3378.4692 3382.9883 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4937 7.4887 7.4993 IR Inten -- 0.0000 0.0000 43.3402 Raman Activ -- 124.6160 93.1912 0.0001 Depolar (P) -- 0.6448 0.7500 0.7482 Depolar (U) -- 0.7840 0.8571 0.8560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 2 1 0.06 -0.03 -0.35 0.06 -0.03 -0.37 -0.06 0.03 0.36 3 1 0.09 0.28 -0.14 0.09 0.28 -0.13 -0.09 -0.27 0.13 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 6 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 7 1 0.09 -0.28 -0.14 -0.09 0.28 0.13 -0.09 0.27 0.13 8 1 0.06 0.03 -0.35 -0.06 -0.03 0.37 -0.06 -0.03 0.36 9 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 10 1 -0.06 -0.03 0.35 0.06 0.03 -0.37 -0.06 -0.03 0.36 11 1 -0.09 0.28 0.14 0.09 -0.28 -0.13 -0.09 0.27 0.13 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.09 -0.28 0.14 -0.09 -0.28 0.13 -0.09 -0.27 0.13 16 1 -0.06 0.03 0.35 -0.06 0.03 0.37 -0.06 0.03 0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.18769 447.43798 730.26696 X 0.99990 0.00000 -0.01382 Y 0.00000 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22029 0.19358 0.11861 Rotational constants (GHZ): 4.59002 4.03350 2.47134 1 imaginary frequencies ignored. Zero-point vibrational energy 400700.2 (Joules/Mol) 95.76964 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.57 569.61 603.09 607.11 715.06 (Kelvin) 759.64 826.91 1260.59 1261.23 1302.44 1308.70 1466.23 1564.11 1578.50 1593.25 1633.40 1636.15 1676.02 1757.98 1794.58 1823.00 1968.04 2001.98 2031.43 2034.87 2266.41 2310.62 2413.82 2416.34 2418.15 2491.86 4746.74 4747.46 4753.66 4756.63 4772.26 4775.98 4852.22 4860.32 4860.86 4867.36 Zero-point correction= 0.152619 (Hartree/Particle) Thermal correction to Energy= 0.157978 Thermal correction to Enthalpy= 0.158923 Thermal correction to Gibbs Free Energy= 0.124112 Sum of electronic and zero-point Energies= -231.466704 Sum of electronic and thermal Energies= -231.461344 Sum of electronic and thermal Enthalpies= -231.460400 Sum of electronic and thermal Free Energies= -231.495210 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.133 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.889 7.780 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.817233D-57 -57.087654 -131.449181 Total V=0 0.129389D+14 13.111898 30.191260 Vib (Bot) 0.217919D-69 -69.661705 -160.402004 Vib (Bot) 1 0.947740D+00 -0.023311 -0.053675 Vib (Bot) 2 0.451553D+00 -0.345291 -0.795063 Vib (Bot) 3 0.419160D+00 -0.377620 -0.869502 Vib (Bot) 4 0.415504D+00 -0.381425 -0.878263 Vib (Bot) 5 0.331575D+00 -0.479418 -1.103901 Vib (Bot) 6 0.303477D+00 -0.517875 -1.192450 Vib (Bot) 7 0.266533D+00 -0.574249 -1.322256 Vib (V=0) 0.345022D+01 0.537847 1.238438 Vib (V=0) 1 0.157155D+01 0.196327 0.452060 Vib (V=0) 2 0.117372D+01 0.069565 0.160179 Vib (V=0) 3 0.115245D+01 0.061623 0.141893 Vib (V=0) 4 0.115011D+01 0.060740 0.139858 Vib (V=0) 5 0.109995D+01 0.041374 0.095266 Vib (V=0) 6 0.108489D+01 0.035386 0.081480 Vib (V=0) 7 0.106660D+01 0.028003 0.064480 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128308D+06 5.108254 11.762189 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045908 -0.000030184 0.000021739 2 1 0.000009555 -0.000016565 -0.000006868 3 1 0.000013880 -0.000012824 -0.000006765 4 6 -0.000000757 -0.000003624 0.000004571 5 1 0.000002072 0.000004028 0.000004322 6 6 0.000020260 0.000036247 0.000012395 7 1 -0.000001166 0.000013150 0.000003942 8 1 -0.000030005 0.000009623 -0.000001713 9 6 0.000045481 -0.000030305 -0.000021845 10 1 -0.000010052 -0.000016780 0.000007039 11 1 -0.000013285 -0.000012734 0.000006762 12 6 0.000000794 -0.000003592 -0.000004374 13 1 -0.000001589 0.000004013 -0.000004541 14 6 -0.000020590 0.000036704 -0.000012552 15 1 0.000001949 0.000012962 -0.000004012 16 1 0.000029363 0.000009880 0.000001900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045908 RMS 0.000017605 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050456 RMS 0.000014739 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07447 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02071 0.02898 0.03079 0.04509 0.04662 Eigenvalues --- 0.04987 0.05229 0.06163 0.06298 0.06411 Eigenvalues --- 0.06666 0.06713 0.06838 0.07153 0.08318 Eigenvalues --- 0.08362 0.08700 0.10405 0.12714 0.13933 Eigenvalues --- 0.16254 0.17252 0.18079 0.36648 0.38833 Eigenvalues --- 0.38929 0.39058 0.39131 0.39254 0.39258 Eigenvalues --- 0.39641 0.39718 0.39823 0.39823 0.47154 Eigenvalues --- 0.51465 0.54390 Eigenvectors required to have negative eigenvalues: R9 R4 R12 R3 R6 1 -0.55177 0.55163 -0.14750 -0.14750 0.14747 R14 D4 D36 D16 D38 1 0.14747 -0.11267 -0.11267 -0.11260 -0.11259 Angle between quadratic step and forces= 65.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023318 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R2 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R3 2.62544 -0.00005 0.00000 -0.00011 -0.00011 2.62534 R4 3.81813 -0.00002 0.00000 -0.00007 -0.00007 3.81806 R5 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R6 2.62533 -0.00005 0.00000 0.00001 0.00001 2.62534 R7 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R9 3.81875 -0.00002 0.00000 -0.00069 -0.00069 3.81806 R10 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R11 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R12 2.62544 -0.00005 0.00000 -0.00011 -0.00011 2.62534 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62533 -0.00005 0.00000 0.00001 0.00001 2.62534 R15 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R16 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 A1 1.98648 0.00001 0.00000 0.00003 0.00003 1.98651 A2 2.07493 0.00000 0.00000 -0.00018 -0.00018 2.07474 A3 1.68310 0.00000 0.00000 0.00006 0.00006 1.68316 A4 2.07705 -0.00002 0.00000 0.00002 0.00002 2.07707 A5 1.75510 0.00001 0.00000 0.00019 0.00019 1.75528 A6 1.77764 0.00001 0.00000 -0.00001 -0.00001 1.77762 A7 2.06270 0.00001 0.00000 0.00013 0.00013 2.06283 A8 2.10341 -0.00002 0.00000 -0.00027 -0.00027 2.10314 A9 2.06269 0.00001 0.00000 0.00014 0.00014 2.06283 A10 2.07709 -0.00001 0.00000 -0.00002 -0.00002 2.07707 A11 2.07483 0.00001 0.00000 -0.00008 -0.00008 2.07474 A12 1.77750 0.00001 0.00000 0.00012 0.00012 1.77762 A13 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A14 1.75521 0.00000 0.00000 0.00007 0.00007 1.75528 A15 1.68330 -0.00002 0.00000 -0.00014 -0.00014 1.68316 A16 1.68309 0.00000 0.00000 0.00007 0.00007 1.68316 A17 1.75511 0.00001 0.00000 0.00018 0.00018 1.75528 A18 1.77764 0.00001 0.00000 -0.00002 -0.00002 1.77762 A19 1.98648 0.00001 0.00000 0.00004 0.00004 1.98651 A20 2.07493 0.00000 0.00000 -0.00019 -0.00019 2.07474 A21 2.07705 -0.00002 0.00000 0.00003 0.00003 2.07707 A22 2.06270 0.00001 0.00000 0.00013 0.00013 2.06283 A23 2.10342 -0.00002 0.00000 -0.00027 -0.00027 2.10314 A24 2.06269 0.00001 0.00000 0.00014 0.00014 2.06283 A25 1.77751 0.00001 0.00000 0.00012 0.00012 1.77762 A26 1.75522 0.00000 0.00000 0.00006 0.00006 1.75528 A27 1.68329 -0.00002 0.00000 -0.00013 -0.00013 1.68316 A28 2.07709 -0.00001 0.00000 -0.00001 -0.00001 2.07707 A29 2.07483 0.00001 0.00000 -0.00009 -0.00009 2.07474 A30 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 D1 2.87104 -0.00001 0.00000 0.00000 0.00000 2.87103 D2 -0.62505 -0.00001 0.00000 0.00002 0.00002 -0.62503 D3 0.31535 0.00001 0.00000 0.00022 0.00022 0.31556 D4 3.10244 0.00001 0.00000 0.00024 0.00024 3.10268 D5 -1.59223 -0.00001 0.00000 -0.00001 -0.00001 -1.59224 D6 1.19486 -0.00001 0.00000 0.00001 0.00001 1.19487 D7 -3.00621 -0.00001 0.00000 -0.00068 -0.00068 -3.00690 D8 -0.98605 -0.00001 0.00000 -0.00059 -0.00059 -0.98664 D9 1.15890 -0.00002 0.00000 -0.00050 -0.00050 1.15839 D10 -0.98605 -0.00001 0.00000 -0.00059 -0.00059 -0.98664 D11 1.03412 0.00000 0.00000 -0.00050 -0.00050 1.03362 D12 -3.10412 -0.00001 0.00000 -0.00041 -0.00041 -3.10453 D13 1.15890 -0.00002 0.00000 -0.00050 -0.00050 1.15839 D14 -3.10412 -0.00001 0.00000 -0.00041 -0.00041 -3.10453 D15 -0.95918 -0.00002 0.00000 -0.00032 -0.00032 -0.95950 D16 -3.10250 0.00000 0.00000 -0.00019 -0.00019 -3.10268 D17 0.62518 -0.00001 0.00000 -0.00015 -0.00015 0.62503 D18 -1.19485 0.00001 0.00000 -0.00002 -0.00002 -1.19487 D19 -0.31540 0.00000 0.00000 -0.00016 -0.00016 -0.31556 D20 -2.87091 -0.00001 0.00000 -0.00013 -0.00013 -2.87103 D21 1.59225 0.00000 0.00000 0.00000 0.00000 1.59224 D22 0.95931 0.00002 0.00000 0.00019 0.00019 0.95950 D23 3.10429 0.00001 0.00000 0.00024 0.00024 3.10453 D24 -1.15869 0.00001 0.00000 0.00029 0.00029 -1.15839 D25 3.10429 0.00001 0.00000 0.00024 0.00024 3.10453 D26 -1.03391 0.00000 0.00000 0.00029 0.00029 -1.03362 D27 0.98630 0.00000 0.00000 0.00034 0.00034 0.98664 D28 -1.15869 0.00001 0.00000 0.00029 0.00029 -1.15839 D29 0.98630 0.00000 0.00000 0.00034 0.00034 0.98664 D30 3.00650 0.00000 0.00000 0.00040 0.00040 3.00690 D31 -1.59226 0.00000 0.00000 0.00002 0.00002 -1.59224 D32 1.19485 -0.00001 0.00000 0.00003 0.00003 1.19487 D33 2.87102 -0.00001 0.00000 0.00001 0.00001 2.87103 D34 -0.62506 -0.00001 0.00000 0.00003 0.00003 -0.62503 D35 0.31534 0.00001 0.00000 0.00023 0.00023 0.31556 D36 3.10244 0.00001 0.00000 0.00024 0.00024 3.10268 D37 -1.19484 0.00001 0.00000 -0.00004 -0.00004 -1.19487 D38 -3.10250 0.00000 0.00000 -0.00018 -0.00018 -3.10268 D39 0.62518 -0.00001 0.00000 -0.00015 -0.00015 0.62503 D40 1.59227 0.00000 0.00000 -0.00003 -0.00003 1.59224 D41 -0.31539 0.00000 0.00000 -0.00017 -0.00017 -0.31556 D42 -2.87090 -0.00001 0.00000 -0.00014 -0.00014 -2.87103 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000910 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-6.066859D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0205 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0208 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8168 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8846 -DE/DX = 0.0 ! ! A3 A(2,1,9) 96.4348 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0063 -DE/DX = 0.0 ! ! A5 A(3,1,9) 100.5596 -DE/DX = 0.0 ! ! A6 A(4,1,9) 101.8511 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1841 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5166 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1833 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.0087 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.8789 -DE/DX = 0.0 ! ! A12 A(4,6,14) 101.8434 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8148 -DE/DX = 0.0 ! ! A14 A(7,6,14) 100.5661 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.4461 -DE/DX = 0.0 ! ! A16 A(1,9,10) 96.434 -DE/DX = 0.0 ! ! A17 A(1,9,11) 100.5603 -DE/DX = 0.0 ! ! A18 A(1,9,12) 101.8515 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8167 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8848 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.006 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.184 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5168 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1833 -DE/DX = 0.0 ! ! A25 A(6,14,12) 101.8436 -DE/DX = 0.0 ! ! A26 A(6,14,15) 100.567 -DE/DX = 0.0 ! ! A27 A(6,14,16) 96.4452 -DE/DX = 0.0 ! ! A28 A(12,14,15) 119.0084 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.8791 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8148 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4983 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8129 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.068 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7568 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -91.2283 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 68.4605 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -172.2434 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.4964 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 66.3999 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.4963 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 59.2506 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -177.853 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) 66.4 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -177.8531 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.9567 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.7601 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 35.8201 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) -68.46 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -18.0711 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -164.491 -DE/DX = 0.0 ! ! D21 D(5,4,6,14) 91.2289 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.9643 -DE/DX = 0.0 ! ! D23 D(4,6,14,15) 177.8629 -DE/DX = 0.0 ! ! D24 D(4,6,14,16) -66.3879 -DE/DX = 0.0 ! ! D25 D(7,6,14,12) 177.8628 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -59.2386 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.5106 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) -66.3878 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.5107 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 172.26 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) -91.2298 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) 68.4597 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 164.4975 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -35.8131 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 18.0675 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 177.7569 -DE/DX = 0.0 ! ! D37 D(9,12,14,6) -68.4591 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -177.7603 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 35.8202 -DE/DX = 0.0 ! ! D40 D(13,12,14,6) 91.2305 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -18.0707 -DE/DX = 0.0 ! ! 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LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 21 16:00:45 2014.