Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6636. 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 20-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\minimise step 44.chk Default route: MaxDisk=10GB -------------------------------------- # opt freq rhf/3-21g geom=connectivity -------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- minimise step 44 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.61472 -0.10921 1.3505 C 2.06676 -1.02236 -0.45474 H 2.61407 -1.8339 -0.01439 H 1.98793 -1.0273 -1.52679 C 0.73051 1.08978 -0.26224 H 0.72589 1.06634 -1.34686 H 1.20627 2.01796 0.04305 C 1.51897 -0.07655 0.2779 H -1.6147 -0.10949 -1.3505 C -0.7307 1.08966 0.26224 H -1.20662 2.01774 -0.04305 H -0.72608 1.06622 1.34686 C -2.06658 -1.02273 0.45474 H -1.98775 -1.02765 1.52679 H -2.61375 -1.83436 0.0144 C -1.51896 -0.07681 -0.2779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0774 estimate D2E/DX2 ! ! R2 R(2,3) 1.0733 estimate D2E/DX2 ! ! R3 R(2,4) 1.075 estimate D2E/DX2 ! ! R4 R(2,8) 1.3158 estimate D2E/DX2 ! ! R5 R(5,6) 1.0849 estimate D2E/DX2 ! ! R6 R(5,7) 1.0868 estimate D2E/DX2 ! ! R7 R(5,8) 1.5079 estimate D2E/DX2 ! ! R8 R(5,10) 1.5525 estimate D2E/DX2 ! ! R9 R(9,16) 1.0774 estimate D2E/DX2 ! ! R10 R(10,11) 1.0868 estimate D2E/DX2 ! ! R11 R(10,12) 1.0849 estimate D2E/DX2 ! ! R12 R(10,16) 1.5079 estimate D2E/DX2 ! ! R13 R(13,14) 1.075 estimate D2E/DX2 ! ! R14 R(13,15) 1.0733 estimate D2E/DX2 ! ! R15 R(13,16) 1.3158 estimate D2E/DX2 ! ! A1 A(3,2,4) 116.3 estimate D2E/DX2 ! ! A2 A(3,2,8) 121.8253 estimate D2E/DX2 ! ! A3 A(4,2,8) 121.8743 estimate D2E/DX2 ! ! A4 A(6,5,7) 107.5275 estimate D2E/DX2 ! ! A5 A(6,5,8) 110.0985 estimate D2E/DX2 ! ! A6 A(6,5,10) 109.4958 estimate D2E/DX2 ! ! A7 A(7,5,8) 109.3342 estimate D2E/DX2 ! ! A8 A(7,5,10) 108.4942 estimate D2E/DX2 ! ! A9 A(8,5,10) 111.7815 estimate D2E/DX2 ! ! A10 A(1,8,2) 119.7053 estimate D2E/DX2 ! ! A11 A(1,8,5) 115.2485 estimate D2E/DX2 ! ! A12 A(2,8,5) 125.0446 estimate D2E/DX2 ! ! A13 A(5,10,11) 108.4942 estimate D2E/DX2 ! ! A14 A(5,10,12) 109.4958 estimate D2E/DX2 ! ! A15 A(5,10,16) 111.7816 estimate D2E/DX2 ! ! A16 A(11,10,12) 107.5274 estimate D2E/DX2 ! ! A17 A(11,10,16) 109.3342 estimate D2E/DX2 ! ! A18 A(12,10,16) 110.0985 estimate D2E/DX2 ! ! A19 A(14,13,15) 116.3 estimate D2E/DX2 ! ! A20 A(14,13,16) 121.8742 estimate D2E/DX2 ! ! A21 A(15,13,16) 121.8254 estimate D2E/DX2 ! ! A22 A(9,16,10) 115.2485 estimate D2E/DX2 ! ! A23 A(9,16,13) 119.7052 estimate D2E/DX2 ! ! A24 A(10,16,13) 125.0448 estimate D2E/DX2 ! ! D1 D(3,2,8,1) -0.1321 estimate D2E/DX2 ! ! D2 D(3,2,8,5) -179.665 estimate D2E/DX2 ! ! D3 D(4,2,8,1) 179.6331 estimate D2E/DX2 ! ! D4 D(4,2,8,5) 0.1002 estimate D2E/DX2 ! ! D5 D(6,5,8,1) 177.3627 estimate D2E/DX2 ! ! D6 D(6,5,8,2) -3.0859 estimate D2E/DX2 ! ! D7 D(7,5,8,1) 59.4422 estimate D2E/DX2 ! ! D8 D(7,5,8,2) -121.0064 estimate D2E/DX2 ! ! D9 D(10,5,8,1) -60.7047 estimate D2E/DX2 ! ! D10 D(10,5,8,2) 118.8467 estimate D2E/DX2 ! ! D11 D(6,5,10,11) -65.5427 estimate D2E/DX2 ! ! D12 D(6,5,10,12) 177.3733 estimate D2E/DX2 ! ! D13 D(6,5,10,16) 55.0949 estimate D2E/DX2 ! ! D14 D(7,5,10,11) 51.5413 estimate D2E/DX2 ! ! D15 D(7,5,10,12) -65.5426 estimate D2E/DX2 ! ! D16 D(7,5,10,16) 172.179 estimate D2E/DX2 ! ! D17 D(8,5,10,11) 172.1789 estimate D2E/DX2 ! ! D18 D(8,5,10,12) 55.095 estimate D2E/DX2 ! ! D19 D(8,5,10,16) -67.1835 estimate D2E/DX2 ! ! D20 D(5,10,16,9) -60.7047 estimate D2E/DX2 ! ! D21 D(5,10,16,13) 118.8467 estimate D2E/DX2 ! ! D22 D(11,10,16,9) 59.4422 estimate D2E/DX2 ! ! D23 D(11,10,16,13) -121.0064 estimate D2E/DX2 ! ! D24 D(12,10,16,9) 177.3626 estimate D2E/DX2 ! ! D25 D(12,10,16,13) -3.0859 estimate D2E/DX2 ! ! D26 D(14,13,16,9) 179.6332 estimate D2E/DX2 ! ! D27 D(14,13,16,10) 0.1003 estimate D2E/DX2 ! ! D28 D(15,13,16,9) -0.1321 estimate D2E/DX2 ! ! D29 D(15,13,16,10) -179.665 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.614717 -0.109209 1.350500 2 6 0 2.066757 -1.022363 -0.454739 3 1 0 2.614072 -1.833897 -0.014394 4 1 0 1.987930 -1.027298 -1.526792 5 6 0 0.730511 1.089784 -0.262238 6 1 0 0.725892 1.066343 -1.346862 7 1 0 1.206269 2.017955 0.043047 8 6 0 1.518969 -0.076546 0.277901 9 1 0 -1.614698 -0.109494 -1.350500 10 6 0 -0.730703 1.089655 0.262237 11 1 0 -1.206624 2.017742 -0.043048 12 1 0 -0.726080 1.066216 1.346861 13 6 0 -2.066577 -1.022727 0.454739 14 1 0 -1.987749 -1.027647 1.526792 15 1 0 -2.613749 -1.834358 0.014395 16 6 0 -1.518955 -0.076813 -0.277900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072940 0.000000 3 H 2.415822 1.073334 0.000000 4 H 3.043187 1.074958 1.824830 0.000000 5 C 2.195525 2.506746 3.486709 2.768074 0.000000 6 H 3.073710 2.637517 3.708381 2.451213 1.084887 7 H 2.530038 3.198713 4.101460 3.514108 1.086759 8 C 1.077359 1.315828 2.091165 2.093029 1.507893 9 H 4.210050 3.897285 4.758281 3.721877 2.850015 10 C 2.850015 3.577773 4.450978 3.882406 1.552488 11 H 3.798139 4.486285 5.425280 4.656065 2.159084 12 H 2.619345 3.925285 4.628205 4.472866 2.170579 13 C 3.897285 4.232210 4.773527 4.512817 3.577773 14 H 3.721877 4.512816 4.919558 5.013023 3.882406 15 H 4.758281 4.773527 5.227900 4.919558 4.450978 16 C 3.531662 3.712501 4.498743 3.842056 2.534027 6 7 8 9 10 6 H 0.000000 7 H 1.751621 0.000000 8 C 2.138930 2.130698 0.000000 9 H 2.619345 3.798140 3.531663 0.000000 10 C 2.170579 2.159084 2.534027 2.195524 0.000000 11 H 2.517878 2.414429 3.452232 2.530037 1.086759 12 H 3.060125 2.517878 2.736572 3.073710 1.084887 13 C 3.925285 4.486286 3.712502 2.072939 2.506746 14 H 4.472866 4.656065 3.842056 3.043186 2.768074 15 H 4.628206 5.425281 4.498744 2.415822 3.486709 16 C 2.736571 3.452232 3.088349 1.077360 1.507892 11 12 13 14 15 11 H 0.000000 12 H 1.751620 0.000000 13 C 3.198713 2.637517 0.000000 14 H 3.514107 2.451213 1.074958 0.000000 15 H 4.101460 3.708381 1.073334 1.824830 0.000000 16 C 2.130696 2.138928 1.315828 2.093028 2.091166 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.037855 1.831389 -0.111793 2 6 0 -0.819247 1.951085 -1.024986 3 1 0 -0.484578 2.568641 -1.836568 4 1 0 -1.859610 1.680610 -1.029914 5 6 0 -0.389441 0.671484 1.087279 6 1 0 -1.455525 0.471741 1.063838 7 1 0 -0.174776 1.194496 2.015408 8 6 0 0.000000 1.544175 -0.079121 9 1 0 -1.037855 -1.831389 -0.111793 10 6 0 0.389441 -0.671484 1.087279 11 1 0 0.174776 -1.194496 2.015408 12 1 0 1.455525 -0.471741 1.063838 13 6 0 0.819247 -1.951085 -1.024986 14 1 0 1.859610 -1.680610 -1.029914 15 1 0 0.484578 -2.568641 -1.836568 16 6 0 0.000000 -1.544175 -0.079121 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5331119 2.2746150 1.8232977 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2342591259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691579202 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59510 -0.55594 -0.51983 -0.50200 -0.47246 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19227 0.19374 0.28429 0.28986 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35860 0.36337 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89774 0.93256 Alpha virt. eigenvalues -- 0.94329 0.95039 1.01877 1.02721 1.05434 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40118 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48947 1.62490 1.62995 1.66644 Alpha virt. eigenvalues -- 1.71655 1.77844 1.97616 2.18226 2.27654 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.462420 -0.040425 -0.002170 0.002328 -0.041344 0.002264 2 C -0.040425 5.185866 0.396278 0.399826 -0.078619 0.001887 3 H -0.002170 0.396278 0.467698 -0.021811 0.002621 0.000054 4 H 0.002328 0.399826 -0.021811 0.471517 -0.002003 0.002350 5 C -0.041344 -0.078619 0.002621 -0.002003 5.459645 0.391173 6 H 0.002264 0.001887 0.000054 0.002350 0.391173 0.500307 7 H -0.000441 0.000914 -0.000063 0.000067 0.387636 -0.023299 8 C 0.398271 0.548314 -0.051179 -0.054759 0.268840 -0.049951 9 H 0.000013 0.000026 0.000000 0.000032 -0.000211 0.001932 10 C -0.000211 0.000743 -0.000071 -0.000006 0.246649 -0.041275 11 H -0.000032 -0.000048 0.000001 0.000000 -0.044729 -0.000990 12 H 0.001932 0.000117 0.000000 0.000006 -0.041275 0.002894 13 C 0.000026 -0.000012 0.000009 0.000002 0.000743 0.000117 14 H 0.000032 0.000002 0.000000 0.000000 -0.000006 0.000006 15 H 0.000000 0.000009 0.000000 0.000000 -0.000071 0.000000 16 C 0.000144 0.000818 0.000007 0.000060 -0.091706 -0.001501 7 8 9 10 11 12 1 H -0.000441 0.398271 0.000013 -0.000211 -0.000032 0.001932 2 C 0.000914 0.548314 0.000026 0.000743 -0.000048 0.000117 3 H -0.000063 -0.051179 0.000000 -0.000071 0.000001 0.000000 4 H 0.000067 -0.054759 0.000032 -0.000006 0.000000 0.000006 5 C 0.387636 0.268840 -0.000211 0.246649 -0.044729 -0.041275 6 H -0.023299 -0.049951 0.001932 -0.041275 -0.000990 0.002894 7 H 0.504487 -0.048456 -0.000032 -0.044729 -0.001539 -0.000990 8 C -0.048456 5.267891 0.000144 -0.091706 0.003914 -0.001501 9 H -0.000032 0.000144 0.462420 -0.041344 -0.000441 0.002264 10 C -0.044729 -0.091706 -0.041344 5.459645 0.387636 0.391173 11 H -0.001539 0.003914 -0.000441 0.387636 0.504487 -0.023299 12 H -0.000990 -0.001501 0.002264 0.391173 -0.023299 0.500307 13 C -0.000048 0.000818 -0.040425 -0.078619 0.000914 0.001887 14 H 0.000000 0.000060 0.002328 -0.002003 0.000067 0.002350 15 H 0.000001 0.000007 -0.002170 0.002621 -0.000063 0.000054 16 C 0.003914 0.001076 0.398271 0.268840 -0.048456 -0.049951 13 14 15 16 1 H 0.000026 0.000032 0.000000 0.000144 2 C -0.000012 0.000002 0.000009 0.000818 3 H 0.000009 0.000000 0.000000 0.000007 4 H 0.000002 0.000000 0.000000 0.000060 5 C 0.000743 -0.000006 -0.000071 -0.091706 6 H 0.000117 0.000006 0.000000 -0.001501 7 H -0.000048 0.000000 0.000001 0.003914 8 C 0.000818 0.000060 0.000007 0.001076 9 H -0.040425 0.002328 -0.002170 0.398271 10 C -0.078619 -0.002003 0.002621 0.268840 11 H 0.000914 0.000067 -0.000063 -0.048456 12 H 0.001887 0.002350 0.000054 -0.049951 13 C 5.185866 0.399826 0.396278 0.548314 14 H 0.399826 0.471517 -0.021811 -0.054759 15 H 0.396278 -0.021811 0.467698 -0.051179 16 C 0.548314 -0.054759 -0.051179 5.267891 Mulliken charges: 1 1 H 0.217194 2 C -0.415695 3 H 0.208625 4 H 0.202392 5 C -0.457341 6 H 0.214033 7 H 0.222578 8 C -0.191785 9 H 0.217194 10 C -0.457341 11 H 0.222578 12 H 0.214033 13 C -0.415695 14 H 0.202392 15 H 0.208625 16 C -0.191785 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.004678 5 C -0.020731 8 C 0.025409 10 C -0.020731 13 C -0.004678 16 C 0.025409 Electronic spatial extent (au): = 723.7275 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7107 YY= -41.5576 ZZ= -38.1965 XY= 1.5451 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1109 YY= -2.7360 ZZ= 0.6251 XY= 1.5451 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8849 XYY= 0.0000 XXY= 0.0000 XXZ= -1.6188 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.0402 XYZ= 2.0232 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -136.8216 YYYY= -632.4643 ZZZZ= -258.7824 XXXY= 72.9668 XXXZ= 0.0000 YYYX= 92.1204 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -123.1511 XXZZ= -69.3218 YYZZ= -125.4305 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 22.9444 N-N= 2.192342591259D+02 E-N=-9.767297685039D+02 KE= 2.312753215029D+02 Symmetry A KE= 1.166859375732D+02 Symmetry B KE= 1.145893839296D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 -0.000028056 -0.000063974 -0.000328348 2 6 0.000027053 0.000378110 -0.000026651 3 1 0.000012430 0.000007800 -0.000029155 4 1 0.000039435 0.000076248 0.000340175 5 6 0.000017111 0.000000048 0.000031887 6 1 0.000009133 0.000001712 0.000039743 7 1 -0.000015174 -0.000030048 0.000000284 8 6 0.000154646 -0.000369877 -0.000100282 9 1 0.000028067 -0.000063969 0.000328348 10 6 -0.000017111 0.000000045 -0.000031887 11 1 0.000015179 -0.000030046 -0.000000284 12 1 -0.000009133 0.000001711 -0.000039743 13 6 -0.000027120 0.000378105 0.000026651 14 1 -0.000039448 0.000076240 -0.000340175 15 1 -0.000012431 0.000007798 0.000029155 16 6 -0.000154581 -0.000369904 0.000100282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378110 RMS 0.000152226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000771170 RMS 0.000213582 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12731 0.12731 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27441 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62982 0.62982 RFO step: Lambda=-5.21302721D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02646078 RMS(Int)= 0.00022516 Iteration 2 RMS(Cart)= 0.00032974 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 5.26D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03591 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R2 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R3 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R4 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R5 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R6 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R7 2.84951 0.00003 0.00000 0.00011 0.00011 2.84961 R8 2.93378 0.00023 0.00000 0.00083 0.00083 2.93461 R9 2.03591 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R10 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R11 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R12 2.84951 0.00003 0.00000 0.00011 0.00011 2.84961 R13 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R14 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R15 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 A1 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A2 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A3 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A4 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A5 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A6 1.91106 -0.00008 0.00000 0.00072 0.00072 1.91178 A7 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A8 1.89358 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A9 1.95096 0.00077 0.00000 0.00385 0.00385 1.95480 A10 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A11 2.01147 0.00009 0.00000 0.00053 0.00053 2.01199 A12 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A13 1.89358 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A14 1.91106 -0.00008 0.00000 0.00072 0.00072 1.91178 A15 1.95096 0.00077 0.00000 0.00385 0.00385 1.95480 A16 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A17 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A18 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A19 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A20 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A21 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A22 2.01147 0.00009 0.00000 0.00053 0.00053 2.01199 A23 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A24 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 D1 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00053 D2 -3.13575 -0.00007 0.00000 -0.00372 -0.00372 -3.13946 D3 3.13519 0.00010 0.00000 0.00468 0.00468 3.13987 D4 0.00175 -0.00001 0.00000 -0.00187 -0.00187 -0.00012 D5 3.09556 -0.00005 0.00000 0.01449 0.01449 3.11005 D6 -0.05386 0.00006 0.00000 0.02078 0.02078 -0.03308 D7 1.03746 0.00011 0.00000 0.01634 0.01634 1.05380 D8 -2.11196 0.00022 0.00000 0.02263 0.02263 -2.08933 D9 -1.05950 0.00016 0.00000 0.01754 0.01754 -1.04196 D10 2.07427 0.00027 0.00000 0.02383 0.02383 2.09810 D11 -1.14394 0.00006 0.00000 0.01771 0.01772 -1.12622 D12 3.09575 0.00018 0.00000 0.01948 0.01948 3.11523 D13 0.96159 0.00009 0.00000 0.01728 0.01727 0.97886 D14 0.89957 -0.00006 0.00000 0.01595 0.01595 0.91552 D15 -1.14394 0.00006 0.00000 0.01771 0.01772 -1.12622 D16 3.00509 -0.00003 0.00000 0.01551 0.01551 3.02060 D17 3.00509 -0.00003 0.00000 0.01551 0.01551 3.02060 D18 0.96159 0.00009 0.00000 0.01728 0.01727 0.97886 D19 -1.17257 0.00001 0.00000 0.01507 0.01507 -1.15750 D20 -1.05950 0.00016 0.00000 0.01754 0.01754 -1.04196 D21 2.07427 0.00027 0.00000 0.02383 0.02383 2.09810 D22 1.03746 0.00011 0.00000 0.01634 0.01634 1.05380 D23 -2.11196 0.00022 0.00000 0.02263 0.02263 -2.08933 D24 3.09556 -0.00005 0.00000 0.01449 0.01449 3.11005 D25 -0.05386 0.00006 0.00000 0.02078 0.02078 -0.03308 D26 3.13519 0.00010 0.00000 0.00468 0.00468 3.13987 D27 0.00175 -0.00001 0.00000 -0.00187 -0.00187 -0.00012 D28 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00053 D29 -3.13575 -0.00007 0.00000 -0.00372 -0.00372 -3.13946 Item Value Threshold Converged? Maximum Force 0.000771 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082394 0.001800 NO RMS Displacement 0.026399 0.001200 NO Predicted change in Energy=-2.626055D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.599743 -0.137851 1.345150 2 6 0 2.090637 -1.011902 -0.468251 3 1 0 2.639393 -1.825970 -0.034468 4 1 0 2.031525 -0.995518 -1.540962 5 6 0 0.731719 1.083651 -0.259508 6 1 0 0.731982 1.070174 -1.344251 7 1 0 1.206562 2.008910 0.055708 8 6 0 1.519864 -0.086716 0.272453 9 1 0 -1.599718 -0.138134 -1.345150 10 6 0 -0.731910 1.083522 0.259507 11 1 0 -1.206916 2.008697 -0.055709 12 1 0 -0.732170 1.070046 1.344251 13 6 0 -2.090458 -1.012270 0.468252 14 1 0 -2.031350 -0.995875 1.540963 15 1 0 -2.639071 -1.826435 0.034470 16 6 0 -1.519849 -0.086984 -0.272453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072044 0.000000 3 H 2.415361 1.073317 0.000000 4 H 3.041656 1.074463 1.824467 0.000000 5 C 2.195554 2.506306 3.486511 2.766688 0.000000 6 H 3.073307 2.635974 3.706940 2.448385 1.084828 7 H 2.534923 3.190834 4.094807 3.500929 1.086711 8 C 1.076882 1.315443 2.091064 2.091935 1.507950 9 H 4.180223 3.892447 4.747288 3.736225 2.847276 10 C 2.847276 3.589875 4.462875 3.898804 1.552929 11 H 3.800975 4.490886 5.431319 4.660342 2.157673 12 H 2.626182 3.948152 4.653516 4.497668 2.171451 13 C 3.892447 4.284693 4.825591 4.585627 3.589875 14 H 3.736225 4.585627 4.998688 5.099531 3.898804 15 H 4.747288 4.825591 5.278915 4.998688 4.462875 16 C 3.514410 3.732213 4.514422 3.879022 2.537738 6 7 8 9 10 6 H 0.000000 7 H 1.751096 0.000000 8 C 2.138431 2.129973 0.000000 9 H 2.626182 3.800975 3.514410 0.000000 10 C 2.171451 2.157673 2.537738 2.195554 0.000000 11 H 2.510078 2.416049 3.454530 2.534923 1.086711 12 H 3.061337 2.510078 2.749274 3.073307 1.084828 13 C 3.948152 4.490886 3.732213 2.072044 2.506306 14 H 4.497668 4.660342 3.879022 3.041656 2.766688 15 H 4.653516 5.431319 4.514422 2.415361 3.486511 16 C 2.749274 3.454530 3.088167 1.076882 1.507950 11 12 13 14 15 11 H 0.000000 12 H 1.751096 0.000000 13 C 3.190834 2.635974 0.000000 14 H 3.500929 2.448385 1.074463 0.000000 15 H 4.094807 3.706940 1.073317 1.824467 0.000000 16 C 2.129973 2.138431 1.315443 2.091935 2.091064 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.335931 1.607437 -0.139163 2 6 0 -0.480263 2.087821 -1.013256 3 1 0 -0.049642 2.638991 -1.827374 4 1 0 -1.552616 2.022545 -0.996867 5 6 0 -0.263710 0.730311 1.082416 6 1 0 -1.348438 0.724335 1.068939 7 1 0 0.048770 1.207040 2.007633 8 6 0 0.263710 1.521398 -0.088021 9 1 0 -1.335931 -1.607437 -0.139163 10 6 0 0.263710 -0.730311 1.082416 11 1 0 -0.048770 -1.207040 2.007633 12 1 0 1.348438 -0.724335 1.068939 13 6 0 0.480263 -2.087821 -1.013256 14 1 0 1.552616 -2.022545 -0.996867 15 1 0 0.049642 -2.638991 -1.827374 16 6 0 -0.263710 -1.521398 -0.088021 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5986524 2.2415646 1.8082803 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0083057003 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\minimise step 44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996241 0.000000 0.000000 0.086619 Ang= 9.94 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691618713 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 -0.000208483 -0.000138742 0.000027432 2 6 0.000224428 0.000046950 -0.000103570 3 1 0.000017674 0.000027929 -0.000005486 4 1 -0.000064544 -0.000068201 -0.000060726 5 6 -0.000301040 -0.000002257 0.000120318 6 1 -0.000114643 -0.000047414 -0.000024281 7 1 0.000057680 0.000066602 -0.000016999 8 6 -0.000057921 0.000115094 0.000127445 9 1 0.000208508 -0.000138705 -0.000027432 10 6 0.000301040 -0.000002204 -0.000120318 11 1 -0.000057692 0.000066592 0.000016999 12 1 0.000114651 -0.000047394 0.000024281 13 6 -0.000224436 0.000046911 0.000103570 14 1 0.000064556 -0.000068190 0.000060726 15 1 -0.000017679 0.000027926 0.000005486 16 6 0.000057901 0.000115104 -0.000127445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301040 RMS 0.000112245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000442588 RMS 0.000085148 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.95D-05 DEPred=-2.63D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.55D-02 DXNew= 5.0454D-01 2.5642D-01 Trust test= 1.50D+00 RLast= 8.55D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04288 0.05425 0.05529 0.09218 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16105 0.21842 0.21963 Eigenvalues --- 0.22000 0.23476 0.29575 0.31563 0.31626 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36419 0.36610 0.36811 0.36812 0.38610 Eigenvalues --- 0.62982 0.65787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.80292543D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04597 -1.04597 Iteration 1 RMS(Cart)= 0.05545136 RMS(Int)= 0.00120080 Iteration 2 RMS(Cart)= 0.00164728 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 ClnCor: largest displacement from symmetrization is 3.44D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03433 R2 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R3 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R4 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R5 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R6 2.05359 0.00008 -0.00010 0.00046 0.00037 2.05395 R7 2.84961 -0.00004 0.00011 -0.00027 -0.00016 2.84946 R8 2.93461 -0.00044 0.00087 -0.00344 -0.00257 2.93204 R9 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03433 R10 2.05359 0.00008 -0.00010 0.00046 0.00037 2.05395 R11 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R12 2.84961 -0.00004 0.00011 -0.00027 -0.00016 2.84946 R13 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R14 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R15 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 A1 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 A2 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A3 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A4 1.87603 0.00002 -0.00071 0.00062 -0.00009 1.87594 A5 1.92088 -0.00002 -0.00073 -0.00038 -0.00112 1.91976 A6 1.91178 -0.00002 0.00075 -0.00080 -0.00005 1.91173 A7 1.90722 0.00003 -0.00106 0.00120 0.00014 1.90737 A8 1.89120 -0.00005 -0.00249 -0.00015 -0.00263 1.88857 A9 1.95480 0.00003 0.00402 -0.00044 0.00358 1.95839 A10 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A11 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A12 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A13 1.89120 -0.00005 -0.00249 -0.00015 -0.00263 1.88857 A14 1.91178 -0.00002 0.00075 -0.00080 -0.00005 1.91173 A15 1.95480 0.00003 0.00402 -0.00044 0.00358 1.95839 A16 1.87603 0.00002 -0.00071 0.00062 -0.00009 1.87594 A17 1.90722 0.00003 -0.00106 0.00120 0.00014 1.90737 A18 1.92088 -0.00002 -0.00073 -0.00038 -0.00112 1.91976 A19 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 A20 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A21 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A22 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A23 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A24 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 D1 0.00053 -0.00004 0.00297 -0.00329 -0.00032 0.00021 D2 -3.13946 -0.00002 -0.00389 0.00011 -0.00378 3.13994 D3 3.13987 -0.00009 0.00489 -0.00684 -0.00194 3.13793 D4 -0.00012 -0.00007 -0.00196 -0.00344 -0.00540 -0.00552 D5 3.11005 0.00013 0.01515 0.03092 0.04607 -3.12707 D6 -0.03308 0.00011 0.02173 0.02766 0.04939 0.01631 D7 1.05380 0.00009 0.01709 0.02966 0.04675 1.10055 D8 -2.08933 0.00008 0.02367 0.02640 0.05007 -2.03926 D9 -1.04196 0.00011 0.01834 0.02932 0.04766 -0.99429 D10 2.09810 0.00009 0.02492 0.02606 0.05099 2.14908 D11 -1.12622 0.00001 0.01853 0.02269 0.04123 -1.08499 D12 3.11523 0.00002 0.02038 0.02247 0.04285 -3.12511 D13 0.97886 0.00004 0.01807 0.02382 0.04189 1.02075 D14 0.91552 0.00000 0.01668 0.02291 0.03960 0.95512 D15 -1.12622 0.00001 0.01853 0.02269 0.04123 -1.08499 D16 3.02060 0.00003 0.01622 0.02404 0.04026 3.06086 D17 3.02060 0.00003 0.01622 0.02404 0.04026 3.06086 D18 0.97886 0.00004 0.01807 0.02382 0.04189 1.02075 D19 -1.15750 0.00006 0.01576 0.02517 0.04092 -1.11658 D20 -1.04196 0.00011 0.01834 0.02932 0.04766 -0.99429 D21 2.09810 0.00009 0.02492 0.02606 0.05099 2.14908 D22 1.05380 0.00009 0.01709 0.02966 0.04675 1.10055 D23 -2.08933 0.00008 0.02367 0.02640 0.05007 -2.03926 D24 3.11005 0.00013 0.01515 0.03092 0.04607 -3.12707 D25 -0.03308 0.00011 0.02173 0.02766 0.04939 0.01631 D26 3.13987 -0.00009 0.00489 -0.00684 -0.00194 3.13793 D27 -0.00012 -0.00007 -0.00196 -0.00344 -0.00540 -0.00552 D28 0.00053 -0.00004 0.00297 -0.00329 -0.00032 0.00021 D29 -3.13946 -0.00002 -0.00389 0.00011 -0.00378 3.13994 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.158412 0.001800 NO RMS Displacement 0.055179 0.001200 NO Predicted change in Energy=-3.690751D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.548301 -0.208209 1.330820 2 6 0 2.130545 -0.989781 -0.497475 3 1 0 2.674128 -1.814844 -0.078336 4 1 0 2.115341 -0.925292 -1.569645 5 6 0 0.733151 1.075363 -0.253362 6 1 0 0.742108 1.083791 -1.338144 7 1 0 1.209038 1.992376 0.084248 8 6 0 1.513435 -0.108617 0.259485 9 1 0 -1.548264 -0.208483 -1.330819 10 6 0 -0.733340 1.075234 0.253361 11 1 0 -1.209389 1.992163 -0.084250 12 1 0 -0.742298 1.083661 1.338143 13 6 0 -2.130371 -0.990156 0.497475 14 1 0 -2.115178 -0.925663 1.569646 15 1 0 -2.673808 -1.815315 0.078338 16 6 0 -1.513416 -0.108884 -0.259485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.071841 0.000000 3 H 2.415467 1.073260 0.000000 4 H 3.041124 1.074216 1.824157 0.000000 5 C 2.195828 2.505419 3.485874 2.765080 0.000000 6 H 3.072878 2.633284 3.704308 2.444540 1.084851 7 H 2.551787 3.175034 4.082628 3.474124 1.086905 8 C 1.076519 1.315395 2.091062 2.091642 1.507868 9 H 4.083263 3.852081 4.688038 3.740702 2.830906 10 C 2.830906 3.609693 4.480336 3.929433 1.551569 11 H 3.801173 4.496433 5.438294 4.666023 2.154665 12 H 2.629796 3.990224 4.698905 4.545022 2.170232 13 C 3.852081 4.375537 4.908653 4.722633 3.609693 14 H 3.740702 4.722633 5.142367 5.268058 3.929433 15 H 4.688038 4.908653 5.350231 5.142367 4.480336 16 C 3.451528 3.756471 4.525333 3.943465 2.539595 6 7 8 9 10 6 H 0.000000 7 H 1.751214 0.000000 8 C 2.137569 2.130150 0.000000 9 H 2.629796 3.801173 3.451528 0.000000 10 C 2.170232 2.154665 2.539595 2.195828 0.000000 11 H 2.491130 2.424290 3.456184 2.551787 1.086905 12 H 3.060388 2.491130 2.770084 3.072878 1.084851 13 C 3.990224 4.496433 3.756471 2.071841 2.505419 14 H 4.545022 4.666023 3.943465 3.041124 2.765080 15 H 4.698905 5.438294 4.525333 2.415467 3.485874 16 C 2.770084 3.456184 3.071019 1.076519 1.507868 11 12 13 14 15 11 H 0.000000 12 H 1.751214 0.000000 13 C 3.175034 2.633284 0.000000 14 H 3.474124 2.444540 1.074216 0.000000 15 H 4.082628 3.704308 1.073260 1.824157 0.000000 16 C 2.130150 2.137569 1.315395 2.091642 2.091062 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.326595 1.551904 -0.207762 2 6 0 -0.503280 2.129094 -0.989385 3 1 0 -0.085624 2.673745 -1.814495 4 1 0 -1.575405 2.110974 -0.924893 5 6 0 -0.255359 0.732552 1.075883 6 1 0 -1.340161 0.738553 1.084310 7 1 0 0.080953 1.209439 1.992854 8 6 0 0.255359 1.514127 -0.108167 9 1 0 -1.326595 -1.551904 -0.207762 10 6 0 0.255359 -0.732552 1.075883 11 1 0 -0.080953 -1.209439 1.992854 12 1 0 1.340161 -0.738553 1.084310 13 6 0 0.503280 -2.129094 -0.989385 14 1 0 1.575405 -2.110974 -0.924893 15 1 0 0.085624 -2.673745 -1.814495 16 6 0 -0.255359 -1.514127 -0.108167 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224313 2.1935295 1.7868499 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7656686737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\minimise step 44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000538 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691659035 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 -0.000112253 -0.000087091 0.000237966 2 6 0.000082492 -0.000240132 -0.000003663 3 1 0.000050275 0.000026999 0.000027522 4 1 0.000015694 -0.000020974 -0.000288977 5 6 -0.000288531 0.000157996 -0.000044511 6 1 -0.000027071 -0.000038754 -0.000059585 7 1 0.000168311 0.000021358 -0.000144867 8 6 -0.000169237 0.000180573 0.000191402 9 1 0.000112268 -0.000087071 -0.000237966 10 6 0.000288503 0.000158047 0.000044510 11 1 -0.000168315 0.000021328 0.000144867 12 1 0.000027077 -0.000038749 0.000059585 13 6 -0.000082450 -0.000240146 0.000003663 14 1 -0.000015690 -0.000020977 0.000288977 15 1 -0.000050280 0.000026990 -0.000027522 16 6 0.000169205 0.000180602 -0.000191402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288977 RMS 0.000143343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000544909 RMS 0.000156565 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.03D-05 DEPred=-3.69D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 5.0454D-01 6.2664D-01 Trust test= 1.09D+00 RLast= 2.09D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01864 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04284 0.05424 0.05542 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16111 0.21968 0.21972 Eigenvalues --- 0.22000 0.24962 0.29944 0.31563 0.31641 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36429 0.36610 0.36812 0.36813 0.40103 Eigenvalues --- 0.62982 0.67106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.98636937D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14572 -0.37665 0.23093 Iteration 1 RMS(Cart)= 0.00840273 RMS(Int)= 0.00001879 Iteration 2 RMS(Cart)= 0.00002960 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 ClnCor: largest displacement from symmetrization is 6.56D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03433 0.00024 0.00011 0.00031 0.00041 2.03474 R2 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R3 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R4 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R5 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R6 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R7 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R8 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R9 2.03433 0.00024 0.00011 0.00031 0.00041 2.03474 R10 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R11 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R12 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R13 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R14 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R15 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 A1 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A2 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A3 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A4 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A5 1.91976 0.00018 0.00000 -0.00001 -0.00001 1.91975 A6 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A7 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A8 1.88857 0.00030 0.00017 0.00151 0.00167 1.89024 A9 1.95839 -0.00054 -0.00037 -0.00115 -0.00151 1.95687 A10 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A11 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A12 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A13 1.88857 0.00030 0.00017 0.00151 0.00167 1.89024 A14 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A15 1.95839 -0.00054 -0.00037 -0.00115 -0.00151 1.95687 A16 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A17 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A18 1.91976 0.00018 0.00000 -0.00001 -0.00001 1.91975 A19 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A20 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A21 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A22 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A23 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A24 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 D1 0.00021 -0.00007 -0.00070 -0.00114 -0.00184 -0.00164 D2 3.13994 -0.00003 0.00031 -0.00218 -0.00188 3.13807 D3 3.13793 -0.00002 -0.00136 0.00181 0.00045 3.13837 D4 -0.00552 0.00001 -0.00035 0.00077 0.00042 -0.00511 D5 -3.12707 0.00009 0.00337 0.00885 0.01222 -3.11485 D6 0.01631 0.00005 0.00240 0.00985 0.01225 0.02856 D7 1.10055 0.00008 0.00304 0.00973 0.01277 1.11332 D8 -2.03926 0.00004 0.00207 0.01073 0.01280 -2.02646 D9 -0.99429 -0.00001 0.00290 0.00881 0.01170 -0.98259 D10 2.14908 -0.00004 0.00193 0.00980 0.01173 2.16081 D11 -1.08499 -0.00003 0.00192 -0.00817 -0.00625 -1.09125 D12 -3.12511 -0.00013 0.00175 -0.00869 -0.00694 -3.13205 D13 1.02075 -0.00007 0.00211 -0.00831 -0.00620 1.01455 D14 0.95512 0.00007 0.00209 -0.00765 -0.00557 0.94955 D15 -1.08499 -0.00003 0.00192 -0.00817 -0.00625 -1.09125 D16 3.06086 0.00003 0.00228 -0.00780 -0.00551 3.05535 D17 3.06086 0.00003 0.00228 -0.00780 -0.00551 3.05535 D18 1.02075 -0.00007 0.00211 -0.00831 -0.00620 1.01455 D19 -1.11658 -0.00001 0.00248 -0.00794 -0.00545 -1.12204 D20 -0.99429 -0.00001 0.00290 0.00881 0.01170 -0.98259 D21 2.14908 -0.00004 0.00193 0.00980 0.01173 2.16081 D22 1.10055 0.00008 0.00304 0.00973 0.01277 1.11332 D23 -2.03926 0.00004 0.00207 0.01073 0.01280 -2.02646 D24 -3.12707 0.00009 0.00337 0.00885 0.01222 -3.11485 D25 0.01631 0.00005 0.00240 0.00985 0.01225 0.02856 D26 3.13793 -0.00002 -0.00136 0.00181 0.00045 3.13837 D27 -0.00552 0.00001 -0.00035 0.00077 0.00042 -0.00511 D28 0.00021 -0.00007 -0.00070 -0.00114 -0.00184 -0.00164 D29 3.13994 -0.00003 0.00031 -0.00218 -0.00188 3.13807 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027301 0.001800 NO RMS Displacement 0.008408 0.001200 NO Predicted change in Energy=-4.910324D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.542738 -0.212616 1.328895 2 6 0 2.138519 -0.986417 -0.498754 3 1 0 2.684063 -1.809766 -0.078745 4 1 0 2.129787 -0.918641 -1.571076 5 6 0 0.731936 1.073081 -0.256361 6 1 0 0.736811 1.077960 -1.341267 7 1 0 1.209948 1.990955 0.076055 8 6 0 1.513681 -0.109767 0.257475 9 1 0 -1.542700 -0.212889 -1.328895 10 6 0 -0.732125 1.072953 0.256361 11 1 0 -1.210299 1.990742 -0.076056 12 1 0 -0.737001 1.077831 1.341266 13 6 0 -2.138345 -0.986793 0.498755 14 1 0 -2.129625 -0.919015 1.571076 15 1 0 -2.683744 -1.810239 0.078746 16 6 0 -1.513661 -0.110034 -0.257475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072203 0.000000 3 H 2.415567 1.073280 0.000000 4 H 3.041863 1.074497 1.824384 0.000000 5 C 2.196237 2.505746 3.486138 2.765758 0.000000 6 H 3.073251 2.633679 3.704688 2.445324 1.084927 7 H 2.556577 3.171339 4.079517 3.467692 1.086962 8 C 1.076738 1.315607 2.091132 2.092238 1.508073 9 H 4.072319 3.852124 4.688115 3.747519 2.824539 10 C 2.824539 3.612728 4.482488 3.936561 1.551245 11 H 3.795772 4.500748 5.441500 4.675015 2.155664 12 H 2.619659 3.989412 4.696629 4.548198 2.170302 13 C 3.852124 4.391651 4.926095 4.744028 3.612728 14 H 3.747519 4.744028 5.165940 5.292987 3.936561 15 H 4.688115 4.926095 5.370116 5.165940 4.482488 16 C 3.445094 3.763600 4.532320 3.956527 2.538203 6 7 8 9 10 6 H 0.000000 7 H 1.751062 0.000000 8 C 2.137802 2.130305 0.000000 9 H 2.619659 3.795772 3.445094 0.000000 10 C 2.170302 2.155664 2.538203 2.196237 0.000000 11 H 2.495028 2.425022 3.455929 2.556577 1.086962 12 H 3.060736 2.495028 2.765964 3.073251 1.084927 13 C 3.989412 4.500748 3.763600 2.072203 2.505746 14 H 4.548198 4.675015 3.956527 3.041863 2.765758 15 H 4.696629 5.441500 4.532320 2.415567 3.486138 16 C 2.765964 3.455929 3.070826 1.076738 1.508073 11 12 13 14 15 11 H 0.000000 12 H 1.751062 0.000000 13 C 3.171339 2.633679 0.000000 14 H 3.467692 2.445324 1.074497 0.000000 15 H 4.079517 3.704688 1.073280 1.824384 0.000000 16 C 2.130305 2.137802 1.315607 2.092238 2.091132 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.328130 1.543378 -0.212154 2 6 0 -0.499815 2.138185 -0.986006 3 1 0 -0.080077 2.683864 -1.809404 4 1 0 -1.572132 2.128927 -0.918229 5 6 0 -0.256724 0.731903 1.073616 6 1 0 -1.341632 0.736240 1.078494 7 1 0 0.075455 1.210161 1.991447 8 6 0 0.256724 1.513799 -0.109302 9 1 0 -1.328130 -1.543378 -0.212154 10 6 0 0.256724 -0.731903 1.073616 11 1 0 -0.075455 -1.210161 1.991447 12 1 0 1.341632 -0.736240 1.078494 13 6 0 0.499815 -2.138185 -0.986006 14 1 0 1.572132 -2.128927 -0.918229 15 1 0 0.080077 -2.683864 -1.809404 16 6 0 -0.256724 -1.513799 -0.109302 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477904 2.1837437 1.7825015 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7039238479 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\minimise step 44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000956 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=5820854. 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) = -231.691665677 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 -0.000070974 -0.000028462 0.000064450 2 6 0.000118845 -0.000005860 0.000014401 3 1 -0.000019734 -0.000013440 0.000007887 4 1 -0.000047856 -0.000042386 -0.000073386 5 6 -0.000180360 0.000140045 0.000089826 6 1 -0.000035493 -0.000024330 -0.000001822 7 1 0.000072685 -0.000001339 -0.000048981 8 6 -0.000033740 -0.000024244 0.000008995 9 1 0.000070979 -0.000028450 -0.000064450 10 6 0.000180335 0.000140076 -0.000089826 11 1 -0.000072685 -0.000001352 0.000048981 12 1 0.000035497 -0.000024324 0.000001822 13 6 -0.000118844 -0.000005881 -0.000014401 14 1 0.000047863 -0.000042378 0.000073386 15 1 0.000019737 -0.000013437 -0.000007887 16 6 0.000033744 -0.000024238 -0.000008995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180360 RMS 0.000066467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266022 RMS 0.000072936 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.64D-06 DEPred=-4.91D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 8.4853D-01 1.3922D-01 Trust test= 1.35D+00 RLast= 4.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00310 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03512 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09165 0.09237 Eigenvalues --- 0.12674 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16095 0.21308 0.21965 Eigenvalues --- 0.22000 0.22618 0.28737 0.31563 0.31580 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37791 Eigenvalues --- 0.62982 0.65041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.56744684D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13735 0.00469 -0.47896 0.33691 Iteration 1 RMS(Cart)= 0.00229382 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 ClnCor: largest displacement from symmetrization is 1.54D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03474 0.00006 0.00026 -0.00010 0.00017 2.03491 R2 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R3 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R4 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R5 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R6 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R7 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R8 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R9 2.03474 0.00006 0.00026 -0.00010 0.00017 2.03491 R10 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R11 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R12 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R13 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R14 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R15 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 A1 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A2 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A3 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A4 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A5 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A6 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A7 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A8 1.89024 0.00015 0.00066 0.00095 0.00161 1.89185 A9 1.95687 -0.00027 -0.00100 -0.00035 -0.00134 1.95553 A10 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08918 A11 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A12 2.18095 0.00005 -0.00010 0.00039 0.00029 2.18124 A13 1.89024 0.00015 0.00066 0.00095 0.00161 1.89185 A14 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A15 1.95687 -0.00027 -0.00100 -0.00035 -0.00134 1.95553 A16 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A17 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A18 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A19 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A20 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A21 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A22 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A23 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08918 A24 2.18095 0.00005 -0.00010 0.00039 0.00029 2.18124 D1 -0.00164 0.00000 -0.00125 0.00110 -0.00016 -0.00179 D2 3.13807 0.00004 0.00046 0.00055 0.00101 3.13907 D3 3.13837 -0.00007 -0.00179 -0.00009 -0.00188 3.13650 D4 -0.00511 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D5 -3.11485 0.00006 0.00334 0.00056 0.00390 -3.11095 D6 0.02856 0.00003 0.00170 0.00109 0.00279 0.03134 D7 1.11332 0.00003 0.00289 0.00103 0.00392 1.11723 D8 -2.02646 0.00000 0.00125 0.00155 0.00280 -2.02366 D9 -0.98259 -0.00003 0.00247 0.00008 0.00255 -0.98004 D10 2.16081 -0.00006 0.00083 0.00061 0.00144 2.16225 D11 -1.09125 -0.00002 -0.00097 0.00050 -0.00047 -1.09172 D12 -3.13205 -0.00007 -0.00143 0.00021 -0.00123 -3.13328 D13 1.01455 -0.00001 -0.00072 0.00086 0.00014 1.01469 D14 0.94955 0.00004 -0.00051 0.00079 0.00028 0.94983 D15 -1.09125 -0.00002 -0.00097 0.00050 -0.00047 -1.09172 D16 3.05535 0.00004 -0.00026 0.00115 0.00089 3.05624 D17 3.05535 0.00004 -0.00026 0.00115 0.00089 3.05624 D18 1.01455 -0.00001 -0.00072 0.00086 0.00014 1.01469 D19 -1.12204 0.00004 -0.00001 0.00151 0.00150 -1.12054 D20 -0.98259 -0.00003 0.00247 0.00008 0.00255 -0.98004 D21 2.16081 -0.00006 0.00083 0.00061 0.00144 2.16225 D22 1.11332 0.00003 0.00289 0.00103 0.00392 1.11723 D23 -2.02646 0.00000 0.00125 0.00155 0.00280 -2.02366 D24 -3.11485 0.00006 0.00334 0.00056 0.00390 -3.11095 D25 0.02856 0.00003 0.00170 0.00109 0.00279 0.03134 D26 3.13837 -0.00007 -0.00179 -0.00009 -0.00188 3.13650 D27 -0.00511 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D28 -0.00164 0.00000 -0.00125 0.00110 -0.00016 -0.00179 D29 3.13807 0.00004 0.00046 0.00055 0.00101 3.13907 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008489 0.001800 NO RMS Displacement 0.002295 0.001200 NO Predicted change in Energy=-1.339289D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.538246 -0.214269 1.328507 2 6 0 2.137127 -0.986437 -0.498937 3 1 0 2.680540 -1.811083 -0.078682 4 1 0 2.129646 -0.918215 -1.571337 5 6 0 0.731676 1.074354 -0.256638 6 1 0 0.735844 1.078606 -1.341553 7 1 0 1.211368 1.991682 0.074900 8 6 0 1.511818 -0.109849 0.257081 9 1 0 -1.538208 -0.214541 -1.328507 10 6 0 -0.731865 1.074225 0.256637 11 1 0 -1.211719 1.991469 -0.074901 12 1 0 -0.736034 1.078477 1.341552 13 6 0 -2.136953 -0.986814 0.498938 14 1 0 -2.129484 -0.918590 1.571338 15 1 0 -2.680221 -1.811555 0.078683 16 6 0 -1.511799 -0.110115 -0.257081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072306 0.000000 3 H 2.415540 1.073291 0.000000 4 H 3.042103 1.074594 1.824477 0.000000 5 C 2.196313 2.506164 3.486472 2.766421 0.000000 6 H 3.073206 2.634008 3.704995 2.445972 1.084932 7 H 2.558242 3.171043 4.079593 3.467108 1.086974 8 C 1.076826 1.315668 2.091135 2.092434 1.508266 9 H 4.065009 3.846049 4.680689 3.742630 2.821795 10 C 2.821795 3.612248 4.481289 3.936948 1.550937 11 H 3.794357 4.501388 5.441424 4.676569 2.156597 12 H 2.616049 3.988273 4.694636 4.547948 2.169885 13 C 3.846049 4.389021 4.921514 4.742848 3.612248 14 H 3.742630 4.742848 5.162891 5.293070 3.936948 15 H 4.680689 4.921514 5.363071 5.162891 4.481289 16 C 3.439144 3.760464 4.527784 3.954797 2.536957 6 7 8 9 10 6 H 0.000000 7 H 1.751049 0.000000 8 C 2.137801 2.130703 0.000000 9 H 2.616049 3.794357 3.439144 0.000000 10 C 2.169885 2.156597 2.536957 2.196313 0.000000 11 H 2.496142 2.427713 3.455923 2.558242 1.086974 12 H 3.060307 2.496142 2.764242 3.073206 1.084932 13 C 3.988273 4.501388 3.760464 2.072306 2.506164 14 H 4.547948 4.676569 3.954797 3.042103 2.766421 15 H 4.694636 5.441424 4.527784 2.415540 3.486472 16 C 2.764242 3.455923 3.067022 1.076826 1.508266 11 12 13 14 15 11 H 0.000000 12 H 1.751049 0.000000 13 C 3.171043 2.634008 0.000000 14 H 3.467108 2.445972 1.074594 0.000000 15 H 4.079593 3.704995 1.073291 1.824477 0.000000 16 C 2.130703 2.137801 1.315668 2.092434 2.091135 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.328203 1.538490 -0.214061 2 6 0 -0.499360 2.136941 -0.986281 3 1 0 -0.079213 2.680365 -1.810975 4 1 0 -1.571759 2.129254 -0.918058 5 6 0 -0.256782 0.731720 1.074634 6 1 0 -1.341698 0.735674 1.078886 7 1 0 0.074661 1.211558 1.991920 8 6 0 0.256782 1.511860 -0.109638 9 1 0 -1.328203 -1.538490 -0.214061 10 6 0 0.256782 -0.731720 1.074634 11 1 0 -0.074661 -1.211558 1.991920 12 1 0 1.341698 -0.735674 1.078886 13 6 0 0.499360 -2.136941 -0.986281 14 1 0 1.571759 -2.129254 -0.918058 15 1 0 0.079213 -2.680365 -1.810975 16 6 0 -0.256782 -1.511860 -0.109638 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429887 2.1870203 1.7840730 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7375583041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\minimise step 44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000096 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691666994 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 -0.000006358 0.000008953 0.000002296 2 6 -0.000026260 -0.000001854 -0.000005439 3 1 0.000004066 0.000010654 0.000000977 4 1 0.000009113 0.000002203 0.000002230 5 6 -0.000047279 0.000021659 -0.000011036 6 1 -0.000002202 0.000001848 -0.000010910 7 1 -0.000014003 -0.000013051 0.000009949 8 6 0.000021279 -0.000030418 0.000009451 9 1 0.000006356 0.000008954 -0.000002296 10 6 0.000047275 0.000021668 0.000011036 11 1 0.000014005 -0.000013049 -0.000009949 12 1 0.000002202 0.000001848 0.000010910 13 6 0.000026260 -0.000001849 0.000005439 14 1 -0.000009113 0.000002201 -0.000002230 15 1 -0.000004068 0.000010653 -0.000000977 16 6 -0.000021274 -0.000030421 -0.000009451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047279 RMS 0.000015757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057350 RMS 0.000010063 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.32D-06 DEPred=-1.34D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.4974D-02 Trust test= 9.84D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00308 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03545 0.04125 Eigenvalues --- 0.04666 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12633 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19916 0.21963 Eigenvalues --- 0.22000 0.22428 0.27938 0.31563 0.31572 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37555 Eigenvalues --- 0.62982 0.65046 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.67374060D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88862 0.14271 -0.00119 -0.07206 0.04193 Iteration 1 RMS(Cart)= 0.00081470 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 2.41D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R2 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R3 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R4 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R5 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R6 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R7 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R8 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R9 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R10 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R11 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R12 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R13 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R14 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R15 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 A1 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A2 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A3 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A4 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A5 1.91951 0.00001 0.00002 0.00004 0.00007 1.91958 A6 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A7 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A8 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A9 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A10 2.08918 0.00001 0.00002 0.00004 0.00007 2.08924 A11 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01271 A12 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A13 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A14 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A15 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A16 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A17 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A18 1.91951 0.00001 0.00002 0.00004 0.00007 1.91958 A19 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A20 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A21 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A22 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01271 A23 2.08918 0.00001 0.00002 0.00004 0.00007 2.08924 A24 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 D1 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D2 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D3 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D4 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D5 -3.11095 0.00000 0.00073 -0.00007 0.00066 -3.11029 D6 0.03134 0.00000 0.00069 0.00005 0.00074 0.03208 D7 1.11723 -0.00001 0.00069 -0.00013 0.00056 1.11779 D8 -2.02366 -0.00001 0.00065 -0.00001 0.00064 -2.02302 D9 -0.98004 0.00001 0.00078 -0.00003 0.00075 -0.97929 D10 2.16225 0.00001 0.00074 0.00009 0.00083 2.16308 D11 -1.09172 0.00000 0.00036 0.00046 0.00081 -1.09091 D12 -3.13328 0.00000 0.00039 0.00037 0.00076 -3.13252 D13 1.01469 0.00000 0.00033 0.00034 0.00066 1.01535 D14 0.94983 0.00001 0.00032 0.00054 0.00086 0.95069 D15 -1.09172 0.00000 0.00036 0.00046 0.00081 -1.09091 D16 3.05624 0.00000 0.00029 0.00042 0.00072 3.05695 D17 3.05624 0.00000 0.00029 0.00042 0.00072 3.05695 D18 1.01469 0.00000 0.00033 0.00034 0.00066 1.01535 D19 -1.12054 -0.00001 0.00026 0.00030 0.00057 -1.11997 D20 -0.98004 0.00001 0.00078 -0.00003 0.00075 -0.97929 D21 2.16225 0.00001 0.00074 0.00009 0.00083 2.16308 D22 1.11723 -0.00001 0.00069 -0.00013 0.00056 1.11779 D23 -2.02366 -0.00001 0.00065 -0.00001 0.00064 -2.02302 D24 -3.11095 0.00000 0.00073 -0.00007 0.00066 -3.11029 D25 0.03134 0.00000 0.00069 0.00005 0.00074 0.03208 D26 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D27 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D28 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D29 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002372 0.001800 NO RMS Displacement 0.000815 0.001200 YES Predicted change in Energy=-3.527361D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.537338 -0.215271 1.328220 2 6 0 2.137547 -0.986181 -0.499358 3 1 0 2.680999 -1.810873 -0.079263 4 1 0 2.130901 -0.917187 -1.571712 5 6 0 0.731623 1.074244 -0.256615 6 1 0 0.735867 1.078884 -1.341543 7 1 0 1.211337 1.991387 0.075347 8 6 0 1.511599 -0.110215 0.256839 9 1 0 -1.537300 -0.215542 -1.328220 10 6 0 -0.731812 1.074115 0.256614 11 1 0 -1.211688 1.991174 -0.075348 12 1 0 -0.736057 1.078755 1.341543 13 6 0 -2.137373 -0.986557 0.499359 14 1 0 -2.130740 -0.917562 1.571713 15 1 0 -2.680680 -1.811345 0.079264 16 6 0 -1.511579 -0.110481 -0.256839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072341 0.000000 3 H 2.415557 1.073284 0.000000 4 H 3.042139 1.074592 1.824469 0.000000 5 C 2.196298 2.506171 3.486462 2.766452 0.000000 6 H 3.073244 2.634098 3.705076 2.446098 1.084947 7 H 2.558380 3.170814 4.079338 3.466729 1.086957 8 C 1.076828 1.315660 2.091101 2.092448 1.508290 9 H 4.063260 3.845179 4.679640 3.742632 2.821329 10 C 2.821329 3.612414 4.481434 3.937409 1.550822 11 H 3.794146 4.501311 5.441378 4.676598 2.156403 12 H 2.615914 3.988794 4.695202 4.548658 2.169842 13 C 3.845179 4.390032 4.922501 4.744714 3.612414 14 H 3.742632 4.744714 5.164936 5.295536 3.937409 15 H 4.679640 4.922501 5.364023 5.164936 4.481434 16 C 3.437919 3.760557 4.527757 3.955671 2.536834 6 7 8 9 10 6 H 0.000000 7 H 1.751089 0.000000 8 C 2.137882 2.130687 0.000000 9 H 2.615914 3.794146 3.437919 0.000000 10 C 2.169842 2.156403 2.536834 2.196298 0.000000 11 H 2.495695 2.427706 3.455788 2.558380 1.086957 12 H 3.060313 2.495695 2.764451 3.073244 1.084947 13 C 3.988794 4.501311 3.760557 2.072341 2.506171 14 H 4.548658 4.676598 3.955671 3.042139 2.766452 15 H 4.695202 5.441378 4.527757 2.415557 3.486462 16 C 2.764451 3.455788 3.066507 1.076828 1.508290 11 12 13 14 15 11 H 0.000000 12 H 1.751089 0.000000 13 C 3.170814 2.634098 0.000000 14 H 3.466729 2.446098 1.074592 0.000000 15 H 4.079338 3.705076 1.073284 1.824469 0.000000 16 C 2.130687 2.137882 1.315660 2.092448 2.091101 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.328067 1.537452 -0.215015 2 6 0 -0.499572 2.137410 -0.985977 3 1 0 -0.079531 2.680832 -1.810717 4 1 0 -1.571925 2.130663 -0.916982 5 6 0 -0.256688 0.731692 1.074571 6 1 0 -1.341617 0.735828 1.079212 7 1 0 0.075226 1.211520 1.991673 8 6 0 0.256688 1.511614 -0.109956 9 1 0 -1.328067 -1.537452 -0.215015 10 6 0 0.256688 -0.731692 1.074571 11 1 0 -0.075226 -1.211520 1.991673 12 1 0 1.341617 -0.735828 1.079212 13 6 0 0.499572 -2.137410 -0.985977 14 1 0 1.571925 -2.130663 -0.916982 15 1 0 0.079531 -2.680832 -1.810717 16 6 0 -0.256688 -1.511614 -0.109956 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446562 2.1866108 1.7839111 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382904076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\minimise step 44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000013 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 -0.000003527 0.000002588 -0.000001126 2 6 0.000005284 0.000006968 0.000000131 3 1 -0.000002853 -0.000003109 -0.000000023 4 1 -0.000002296 -0.000001713 0.000001494 5 6 -0.000009258 0.000004921 0.000002018 6 1 0.000001421 -0.000001249 0.000002346 7 1 0.000004065 -0.000001332 0.000000557 8 6 0.000014620 -0.000007074 -0.000002980 9 1 0.000003526 0.000002589 0.000001126 10 6 0.000009257 0.000004923 -0.000002018 11 1 -0.000004065 -0.000001333 -0.000000557 12 1 -0.000001421 -0.000001250 -0.000002346 13 6 -0.000005285 0.000006967 -0.000000131 14 1 0.000002296 -0.000001712 -0.000001494 15 1 0.000002853 -0.000003109 0.000000023 16 6 -0.000014619 -0.000007076 0.000002980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014620 RMS 0.000004741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010275 RMS 0.000003233 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.74D-08 DEPred=-3.53D-08 R= 7.77D-01 Trust test= 7.77D-01 RLast= 3.36D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03271 0.03735 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09391 Eigenvalues --- 0.12665 0.12760 0.15443 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20609 0.21963 Eigenvalues --- 0.22000 0.22804 0.28652 0.31563 0.32102 Eigenvalues --- 0.35190 0.35283 0.35410 0.35715 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37728 Eigenvalues --- 0.62982 0.65018 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.60678265D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84562 0.15586 -0.00220 0.00470 -0.00398 Iteration 1 RMS(Cart)= 0.00009089 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.40D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R4 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R5 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R6 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R7 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R8 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R11 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R12 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R13 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 A1 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A2 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A3 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A4 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A5 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A6 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A7 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A8 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A9 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A10 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A11 2.01271 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A12 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A13 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A14 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A15 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A16 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A17 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A18 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A19 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A20 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A21 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A22 2.01271 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A23 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A24 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 D1 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D2 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D3 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D4 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D5 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D6 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D7 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D8 -2.02302 0.00000 0.00009 -0.00002 0.00008 -2.02294 D9 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D10 2.16308 0.00000 0.00007 0.00001 0.00008 2.16316 D11 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D12 -3.13252 0.00000 0.00006 -0.00005 0.00001 -3.13251 D13 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D14 0.95069 0.00000 0.00003 -0.00001 0.00002 0.95071 D15 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D16 3.05695 0.00000 0.00005 -0.00006 0.00000 3.05695 D17 3.05695 0.00000 0.00005 -0.00006 0.00000 3.05695 D18 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D19 -1.11997 0.00000 0.00008 -0.00011 -0.00003 -1.11999 D20 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D21 2.16308 0.00000 0.00007 0.00001 0.00008 2.16316 D22 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D23 -2.02302 0.00000 0.00009 -0.00002 0.00008 -2.02294 D24 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D25 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D26 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D27 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D28 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D29 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000299 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.405662D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0768 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0746 -DE/DX = 0.0 ! ! R4 R(2,8) 1.3157 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0849 -DE/DX = 0.0 ! ! R6 R(5,7) 1.087 -DE/DX = 0.0 ! ! R7 R(5,8) 1.5083 -DE/DX = 0.0 ! ! R8 R(5,10) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,16) 1.0768 -DE/DX = 0.0 ! ! R10 R(10,11) 1.087 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0849 -DE/DX = 0.0 ! ! R12 R(10,16) 1.5083 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0746 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(13,16) 1.3157 -DE/DX = 0.0 ! ! A1 A(3,2,4) 116.2993 -DE/DX = 0.0 ! ! A2 A(3,2,8) 121.8382 -DE/DX = 0.0 ! ! A3 A(4,2,8) 121.8623 -DE/DX = 0.0 ! ! A4 A(6,5,7) 107.4615 -DE/DX = 0.0 ! ! A5 A(6,5,8) 109.9836 -DE/DX = 0.0 ! ! A6 A(6,5,10) 109.5498 -DE/DX = 0.0 ! ! A7 A(7,5,8) 109.2943 -DE/DX = 0.0 ! ! A8 A(7,5,10) 108.389 -DE/DX = 0.0 ! ! A9 A(8,5,10) 112.0405 -DE/DX = 0.0 ! ! A10 A(1,8,2) 119.7048 -DE/DX = 0.0 ! ! A11 A(1,8,5) 115.3201 -DE/DX = 0.0 ! ! A12 A(2,8,5) 124.9751 -DE/DX = 0.0 ! ! A13 A(5,10,11) 108.389 -DE/DX = 0.0 ! ! A14 A(5,10,12) 109.5498 -DE/DX = 0.0 ! ! A15 A(5,10,16) 112.0405 -DE/DX = 0.0 ! ! A16 A(11,10,12) 107.4615 -DE/DX = 0.0 ! ! A17 A(11,10,16) 109.2943 -DE/DX = 0.0 ! ! A18 A(12,10,16) 109.9836 -DE/DX = 0.0 ! ! A19 A(14,13,15) 116.2993 -DE/DX = 0.0 ! ! A20 A(14,13,16) 121.8623 -DE/DX = 0.0 ! ! A21 A(15,13,16) 121.8382 -DE/DX = 0.0 ! ! A22 A(9,16,10) 115.3201 -DE/DX = 0.0 ! ! A23 A(9,16,13) 119.7048 -DE/DX = 0.0 ! ! A24 A(10,16,13) 124.9751 -DE/DX = 0.0 ! ! D1 D(3,2,8,1) -0.1143 -DE/DX = 0.0 ! ! D2 D(3,2,8,5) 179.8392 -DE/DX = 0.0 ! ! D3 D(4,2,8,1) 179.7198 -DE/DX = 0.0 ! ! D4 D(4,2,8,5) -0.3267 -DE/DX = 0.0 ! ! D5 D(6,5,8,1) -178.2065 -DE/DX = 0.0 ! ! D6 D(6,5,8,2) 1.8382 -DE/DX = 0.0 ! ! D7 D(7,5,8,1) 64.0447 -DE/DX = 0.0 ! ! D8 D(7,5,8,2) -115.9106 -DE/DX = 0.0 ! ! D9 D(10,5,8,1) -56.1091 -DE/DX = 0.0 ! ! D10 D(10,5,8,2) 123.9356 -DE/DX = 0.0 ! ! D11 D(6,5,10,11) -62.5047 -DE/DX = 0.0 ! ! D12 D(6,5,10,12) -179.4799 -DE/DX = 0.0 ! ! D13 D(6,5,10,16) 58.1754 -DE/DX = 0.0 ! ! D14 D(7,5,10,11) 54.4705 -DE/DX = 0.0 ! ! D15 D(7,5,10,12) -62.5047 -DE/DX = 0.0 ! ! D16 D(7,5,10,16) 175.1506 -DE/DX = 0.0 ! ! D17 D(8,5,10,11) 175.1506 -DE/DX = 0.0 ! ! D18 D(8,5,10,12) 58.1754 -DE/DX = 0.0 ! ! D19 D(8,5,10,16) -64.1694 -DE/DX = 0.0 ! ! D20 D(5,10,16,9) -56.1091 -DE/DX = 0.0 ! ! D21 D(5,10,16,13) 123.9356 -DE/DX = 0.0 ! ! D22 D(11,10,16,9) 64.0447 -DE/DX = 0.0 ! ! D23 D(11,10,16,13) -115.9106 -DE/DX = 0.0 ! ! D24 D(12,10,16,9) -178.2065 -DE/DX = 0.0 ! ! D25 D(12,10,16,13) 1.8382 -DE/DX = 0.0 ! ! D26 D(14,13,16,9) 179.7198 -DE/DX = 0.0 ! ! D27 D(14,13,16,10) -0.3267 -DE/DX = 0.0 ! ! D28 D(15,13,16,9) -0.1143 -DE/DX = 0.0 ! ! D29 D(15,13,16,10) 179.8392 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.537338 -0.215271 1.328220 2 6 0 2.137547 -0.986181 -0.499358 3 1 0 2.680999 -1.810873 -0.079263 4 1 0 2.130901 -0.917187 -1.571712 5 6 0 0.731623 1.074244 -0.256615 6 1 0 0.735867 1.078884 -1.341543 7 1 0 1.211337 1.991387 0.075347 8 6 0 1.511599 -0.110215 0.256839 9 1 0 -1.537300 -0.215542 -1.328220 10 6 0 -0.731812 1.074115 0.256614 11 1 0 -1.211688 1.991174 -0.075348 12 1 0 -0.736057 1.078755 1.341543 13 6 0 -2.137373 -0.986557 0.499359 14 1 0 -2.130740 -0.917562 1.571713 15 1 0 -2.680680 -1.811345 0.079264 16 6 0 -1.511579 -0.110481 -0.256839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072341 0.000000 3 H 2.415557 1.073284 0.000000 4 H 3.042139 1.074592 1.824469 0.000000 5 C 2.196298 2.506171 3.486462 2.766452 0.000000 6 H 3.073244 2.634098 3.705076 2.446098 1.084947 7 H 2.558380 3.170814 4.079338 3.466729 1.086957 8 C 1.076828 1.315660 2.091101 2.092448 1.508290 9 H 4.063260 3.845179 4.679640 3.742632 2.821329 10 C 2.821329 3.612414 4.481434 3.937409 1.550822 11 H 3.794146 4.501311 5.441378 4.676598 2.156403 12 H 2.615914 3.988794 4.695202 4.548658 2.169842 13 C 3.845179 4.390032 4.922501 4.744714 3.612414 14 H 3.742632 4.744714 5.164936 5.295536 3.937409 15 H 4.679640 4.922501 5.364023 5.164936 4.481434 16 C 3.437919 3.760557 4.527757 3.955671 2.536834 6 7 8 9 10 6 H 0.000000 7 H 1.751089 0.000000 8 C 2.137882 2.130687 0.000000 9 H 2.615914 3.794146 3.437919 0.000000 10 C 2.169842 2.156403 2.536834 2.196298 0.000000 11 H 2.495695 2.427706 3.455788 2.558380 1.086957 12 H 3.060313 2.495695 2.764451 3.073244 1.084947 13 C 3.988794 4.501311 3.760557 2.072341 2.506171 14 H 4.548658 4.676598 3.955671 3.042139 2.766452 15 H 4.695202 5.441378 4.527757 2.415557 3.486462 16 C 2.764451 3.455788 3.066507 1.076828 1.508290 11 12 13 14 15 11 H 0.000000 12 H 1.751089 0.000000 13 C 3.170814 2.634098 0.000000 14 H 3.466729 2.446098 1.074592 0.000000 15 H 4.079338 3.705076 1.073284 1.824469 0.000000 16 C 2.130687 2.137882 1.315660 2.092448 2.091101 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.328067 1.537452 -0.215015 2 6 0 -0.499572 2.137410 -0.985977 3 1 0 -0.079531 2.680832 -1.810717 4 1 0 -1.571925 2.130663 -0.916982 5 6 0 -0.256688 0.731692 1.074571 6 1 0 -1.341617 0.735828 1.079212 7 1 0 0.075226 1.211520 1.991673 8 6 0 0.256688 1.511614 -0.109956 9 1 0 -1.328067 -1.537452 -0.215015 10 6 0 0.256688 -0.731692 1.074571 11 1 0 -0.075226 -1.211520 1.991673 12 1 0 1.341617 -0.735828 1.079212 13 6 0 0.499572 -2.137410 -0.985977 14 1 0 1.571925 -2.130663 -0.916982 15 1 0 0.079531 -2.680832 -1.810717 16 6 0 -0.256688 -1.511614 -0.109956 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446562 2.1866108 1.7839111 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.461019 -0.040205 -0.002165 0.002328 -0.041260 0.002267 2 C -0.040205 5.187656 0.396374 0.399978 -0.078349 0.001954 3 H -0.002165 0.396374 0.467188 -0.021818 0.002631 0.000056 4 H 0.002328 0.399978 -0.021818 0.472004 -0.001964 0.002358 5 C -0.041260 -0.078349 0.002631 -0.001964 5.458653 0.391223 6 H 0.002267 0.001954 0.000056 0.002358 0.391223 0.501007 7 H -0.000154 0.000533 -0.000064 0.000080 0.387702 -0.023223 8 C 0.398152 0.549010 -0.051146 -0.055068 0.267077 -0.050528 9 H 0.000019 0.000060 0.000001 0.000028 -0.000404 0.001946 10 C -0.000404 0.000848 -0.000071 0.000001 0.248416 -0.041200 11 H -0.000024 -0.000049 0.000001 0.000000 -0.045026 -0.001294 12 H 0.001946 0.000080 0.000001 0.000004 -0.041200 0.002908 13 C 0.000060 -0.000064 0.000004 0.000000 0.000848 0.000080 14 H 0.000028 0.000000 0.000000 0.000000 0.000001 0.000004 15 H 0.000001 0.000004 0.000000 0.000000 -0.000071 0.000001 16 C 0.000186 0.000696 0.000006 0.000027 -0.090307 -0.001258 7 8 9 10 11 12 1 H -0.000154 0.398152 0.000019 -0.000404 -0.000024 0.001946 2 C 0.000533 0.549010 0.000060 0.000848 -0.000049 0.000080 3 H -0.000064 -0.051146 0.000001 -0.000071 0.000001 0.000001 4 H 0.000080 -0.055068 0.000028 0.000001 0.000000 0.000004 5 C 0.387702 0.267077 -0.000404 0.248416 -0.045026 -0.041200 6 H -0.023223 -0.050528 0.001946 -0.041200 -0.001294 0.002908 7 H 0.503809 -0.048812 -0.000024 -0.045026 -0.001409 -0.001294 8 C -0.048812 5.266748 0.000186 -0.090307 0.003923 -0.001258 9 H -0.000024 0.000186 0.461019 -0.041260 -0.000154 0.002267 10 C -0.045026 -0.090307 -0.041260 5.458653 0.387702 0.391223 11 H -0.001409 0.003923 -0.000154 0.387702 0.503809 -0.023223 12 H -0.001294 -0.001258 0.002267 0.391223 -0.023223 0.501007 13 C -0.000049 0.000696 -0.040205 -0.078349 0.000533 0.001954 14 H 0.000000 0.000027 0.002328 -0.001964 0.000080 0.002358 15 H 0.000001 0.000006 -0.002165 0.002631 -0.000064 0.000056 16 C 0.003923 0.001762 0.398152 0.267077 -0.048812 -0.050528 13 14 15 16 1 H 0.000060 0.000028 0.000001 0.000186 2 C -0.000064 0.000000 0.000004 0.000696 3 H 0.000004 0.000000 0.000000 0.000006 4 H 0.000000 0.000000 0.000000 0.000027 5 C 0.000848 0.000001 -0.000071 -0.090307 6 H 0.000080 0.000004 0.000001 -0.001258 7 H -0.000049 0.000000 0.000001 0.003923 8 C 0.000696 0.000027 0.000006 0.001762 9 H -0.040205 0.002328 -0.002165 0.398152 10 C -0.078349 -0.001964 0.002631 0.267077 11 H 0.000533 0.000080 -0.000064 -0.048812 12 H 0.001954 0.002358 0.000056 -0.050528 13 C 5.187656 0.399978 0.396374 0.549010 14 H 0.399978 0.472004 -0.021818 -0.055068 15 H 0.396374 -0.021818 0.467188 -0.051146 16 C 0.549010 -0.055068 -0.051146 5.266748 Mulliken charges: 1 1 H 0.218208 2 C -0.418525 3 H 0.209003 4 H 0.202042 5 C -0.457970 6 H 0.213698 7 H 0.224008 8 C -0.190465 9 H 0.218208 10 C -0.457970 11 H 0.224008 12 H 0.213698 13 C -0.418525 14 H 0.202042 15 H 0.209003 16 C -0.190465 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.007480 5 C -0.020263 8 C 0.027743 10 C -0.020263 13 C -0.007480 16 C 0.027743 Electronic spatial extent (au): = 735.8180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3019 YY= -41.7998 ZZ= -38.3910 XY= 0.1592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5290 YY= -2.9689 ZZ= 0.4399 XY= 0.1592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9282 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1569 XYZ= 0.7347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9660 YYYY= -702.8252 ZZZZ= -250.2974 XXXY= 34.7291 XXXZ= 0.0000 YYYX= 40.9901 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1782 XXZZ= -62.3071 YYZZ= -134.0285 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.5277 N-N= 2.187382904076D+02 E-N=-9.757276608367D+02 KE= 2.312793204907D+02 Symmetry A KE= 1.166988398165D+02 Symmetry B KE= 1.145804806742D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RHF|3-21G|C6H10|PEW11|20-Mar-2014| 0||# opt freq rhf/3-21g geom=connectivity||minimise step 44||0,1|H,1.5 373383379,-0.2152708077,1.3282201943|C,2.1375471436,-0.98618088,-0.499 3581005|H,2.6809994473,-1.8108732251,-0.0792633098|H,2.1309012234,-0.9 171871706,-1.5717124137|C,0.7316231634,1.0742435228,-0.256614951|H,0.7 358673496,1.0788838333,-1.3415434059|H,1.2113369985,1.9913872352,0.075 346768|C,1.5115985865,-0.1102148708,0.2568385573|H,-1.5373003083,-0.21 55424624,-1.3282201015|C,-0.731812315,1.0741147797,0.2566142367|H,-1.2 116877121,1.9911737608,-0.0753480564|H,-0.7360573187,1.0787550216,1.34 15426887|C,-2.1373732967,-0.9865571151,0.4993586759|H,-2.130739531,-0. 9175615647,1.571712946|H,-2.6806803093,-1.8113454482,0.0792644015|C,-1 .5115790647,-0.1104813221,-0.2568385301||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-231.691667|RMSD=4.698e-009|RMSF=4.741e-006|Dipole=-0.0000132 ,0.1497263,0.|Quadrupole=-2.2073437,0.3270829,1.8802608,-0.0002232,0.1 179689,0.0000109|PG=C02 [X(C6H10)]||@ THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 13:10:04 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\minimise step 44.chk" ---------------- minimise step 44 ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,1.5373383379,-0.2152708077,1.3282201943 C,0,2.1375471436,-0.98618088,-0.4993581005 H,0,2.6809994473,-1.8108732251,-0.0792633098 H,0,2.1309012234,-0.9171871706,-1.5717124137 C,0,0.7316231634,1.0742435228,-0.256614951 H,0,0.7358673496,1.0788838333,-1.3415434059 H,0,1.2113369985,1.9913872352,0.075346768 C,0,1.5115985865,-0.1102148708,0.2568385573 H,0,-1.5373003083,-0.2155424624,-1.3282201015 C,0,-0.731812315,1.0741147797,0.2566142367 H,0,-1.2116877121,1.9911737608,-0.0753480564 H,0,-0.7360573187,1.0787550216,1.3415426887 C,0,-2.1373732967,-0.9865571151,0.4993586759 H,0,-2.130739531,-0.9175615647,1.571712946 H,0,-2.6806803093,-1.8113454482,0.0792644015 C,0,-1.5115790647,-0.1104813221,-0.2568385301 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0768 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.0733 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.0746 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.3157 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0849 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.087 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.5083 calculate D2E/DX2 analytically ! ! R8 R(5,10) 1.5508 calculate D2E/DX2 analytically ! ! R9 R(9,16) 1.0768 calculate D2E/DX2 analytically ! ! R10 R(10,11) 1.087 calculate D2E/DX2 analytically ! ! R11 R(10,12) 1.0849 calculate D2E/DX2 analytically ! ! R12 R(10,16) 1.5083 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0746 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0733 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.3157 calculate D2E/DX2 analytically ! ! A1 A(3,2,4) 116.2993 calculate D2E/DX2 analytically ! ! A2 A(3,2,8) 121.8382 calculate D2E/DX2 analytically ! ! A3 A(4,2,8) 121.8623 calculate D2E/DX2 analytically ! ! A4 A(6,5,7) 107.4615 calculate D2E/DX2 analytically ! ! A5 A(6,5,8) 109.9836 calculate D2E/DX2 analytically ! ! A6 A(6,5,10) 109.5498 calculate D2E/DX2 analytically ! ! A7 A(7,5,8) 109.2943 calculate D2E/DX2 analytically ! ! A8 A(7,5,10) 108.389 calculate D2E/DX2 analytically ! ! A9 A(8,5,10) 112.0405 calculate D2E/DX2 analytically ! ! A10 A(1,8,2) 119.7048 calculate D2E/DX2 analytically ! ! A11 A(1,8,5) 115.3201 calculate D2E/DX2 analytically ! ! A12 A(2,8,5) 124.9751 calculate D2E/DX2 analytically ! ! A13 A(5,10,11) 108.389 calculate D2E/DX2 analytically ! ! A14 A(5,10,12) 109.5498 calculate D2E/DX2 analytically ! ! A15 A(5,10,16) 112.0405 calculate D2E/DX2 analytically ! ! A16 A(11,10,12) 107.4615 calculate D2E/DX2 analytically ! ! A17 A(11,10,16) 109.2943 calculate D2E/DX2 analytically ! ! A18 A(12,10,16) 109.9836 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 116.2993 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 121.8623 calculate D2E/DX2 analytically ! ! A21 A(15,13,16) 121.8382 calculate D2E/DX2 analytically ! ! A22 A(9,16,10) 115.3201 calculate D2E/DX2 analytically ! ! A23 A(9,16,13) 119.7048 calculate D2E/DX2 analytically ! ! A24 A(10,16,13) 124.9751 calculate D2E/DX2 analytically ! ! D1 D(3,2,8,1) -0.1143 calculate D2E/DX2 analytically ! ! D2 D(3,2,8,5) 179.8392 calculate D2E/DX2 analytically ! ! D3 D(4,2,8,1) 179.7198 calculate D2E/DX2 analytically ! ! D4 D(4,2,8,5) -0.3267 calculate D2E/DX2 analytically ! ! D5 D(6,5,8,1) -178.2065 calculate D2E/DX2 analytically ! ! D6 D(6,5,8,2) 1.8382 calculate D2E/DX2 analytically ! ! D7 D(7,5,8,1) 64.0447 calculate D2E/DX2 analytically ! ! D8 D(7,5,8,2) -115.9106 calculate D2E/DX2 analytically ! ! D9 D(10,5,8,1) -56.1091 calculate D2E/DX2 analytically ! ! D10 D(10,5,8,2) 123.9356 calculate D2E/DX2 analytically ! ! D11 D(6,5,10,11) -62.5047 calculate D2E/DX2 analytically ! ! D12 D(6,5,10,12) -179.4799 calculate D2E/DX2 analytically ! ! D13 D(6,5,10,16) 58.1754 calculate D2E/DX2 analytically ! ! D14 D(7,5,10,11) 54.4705 calculate D2E/DX2 analytically ! ! D15 D(7,5,10,12) -62.5047 calculate D2E/DX2 analytically ! ! D16 D(7,5,10,16) 175.1506 calculate D2E/DX2 analytically ! ! D17 D(8,5,10,11) 175.1506 calculate D2E/DX2 analytically ! ! D18 D(8,5,10,12) 58.1754 calculate D2E/DX2 analytically ! ! D19 D(8,5,10,16) -64.1694 calculate D2E/DX2 analytically ! ! D20 D(5,10,16,9) -56.1091 calculate D2E/DX2 analytically ! ! D21 D(5,10,16,13) 123.9356 calculate D2E/DX2 analytically ! ! D22 D(11,10,16,9) 64.0447 calculate D2E/DX2 analytically ! ! D23 D(11,10,16,13) -115.9106 calculate D2E/DX2 analytically ! ! D24 D(12,10,16,9) -178.2065 calculate D2E/DX2 analytically ! ! D25 D(12,10,16,13) 1.8382 calculate D2E/DX2 analytically ! ! D26 D(14,13,16,9) 179.7198 calculate D2E/DX2 analytically ! ! D27 D(14,13,16,10) -0.3267 calculate D2E/DX2 analytically ! ! D28 D(15,13,16,9) -0.1143 calculate D2E/DX2 analytically ! ! D29 D(15,13,16,10) 179.8392 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.537338 -0.215271 1.328220 2 6 0 2.137547 -0.986181 -0.499358 3 1 0 2.680999 -1.810873 -0.079263 4 1 0 2.130901 -0.917187 -1.571712 5 6 0 0.731623 1.074244 -0.256615 6 1 0 0.735867 1.078884 -1.341543 7 1 0 1.211337 1.991387 0.075347 8 6 0 1.511599 -0.110215 0.256839 9 1 0 -1.537300 -0.215542 -1.328220 10 6 0 -0.731812 1.074115 0.256614 11 1 0 -1.211688 1.991174 -0.075348 12 1 0 -0.736057 1.078755 1.341543 13 6 0 -2.137373 -0.986557 0.499359 14 1 0 -2.130740 -0.917562 1.571713 15 1 0 -2.680680 -1.811345 0.079264 16 6 0 -1.511579 -0.110481 -0.256839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 2.072341 0.000000 3 H 2.415557 1.073284 0.000000 4 H 3.042139 1.074592 1.824469 0.000000 5 C 2.196298 2.506171 3.486462 2.766452 0.000000 6 H 3.073244 2.634098 3.705076 2.446098 1.084947 7 H 2.558380 3.170814 4.079338 3.466729 1.086957 8 C 1.076828 1.315660 2.091101 2.092448 1.508290 9 H 4.063260 3.845179 4.679640 3.742632 2.821329 10 C 2.821329 3.612414 4.481434 3.937409 1.550822 11 H 3.794146 4.501311 5.441378 4.676598 2.156403 12 H 2.615914 3.988794 4.695202 4.548658 2.169842 13 C 3.845179 4.390032 4.922501 4.744714 3.612414 14 H 3.742632 4.744714 5.164936 5.295536 3.937409 15 H 4.679640 4.922501 5.364023 5.164936 4.481434 16 C 3.437919 3.760557 4.527757 3.955671 2.536834 6 7 8 9 10 6 H 0.000000 7 H 1.751089 0.000000 8 C 2.137882 2.130687 0.000000 9 H 2.615914 3.794146 3.437919 0.000000 10 C 2.169842 2.156403 2.536834 2.196298 0.000000 11 H 2.495695 2.427706 3.455788 2.558380 1.086957 12 H 3.060313 2.495695 2.764451 3.073244 1.084947 13 C 3.988794 4.501311 3.760557 2.072341 2.506171 14 H 4.548658 4.676598 3.955671 3.042139 2.766452 15 H 4.695202 5.441378 4.527757 2.415557 3.486462 16 C 2.764451 3.455788 3.066507 1.076828 1.508290 11 12 13 14 15 11 H 0.000000 12 H 1.751089 0.000000 13 C 3.170814 2.634098 0.000000 14 H 3.466729 2.446098 1.074592 0.000000 15 H 4.079338 3.705076 1.073284 1.824469 0.000000 16 C 2.130687 2.137882 1.315660 2.092448 2.091101 16 16 C 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.328067 1.537452 -0.215015 2 6 0 -0.499572 2.137410 -0.985977 3 1 0 -0.079531 2.680832 -1.810717 4 1 0 -1.571925 2.130663 -0.916982 5 6 0 -0.256688 0.731692 1.074571 6 1 0 -1.341617 0.735828 1.079212 7 1 0 0.075226 1.211520 1.991673 8 6 0 0.256688 1.511614 -0.109956 9 1 0 -1.328067 -1.537452 -0.215015 10 6 0 0.256688 -0.731692 1.074571 11 1 0 -0.075226 -1.211520 1.991673 12 1 0 1.341617 -0.735828 1.079212 13 6 0 0.499572 -2.137410 -0.985977 14 1 0 1.571925 -2.130663 -0.916982 15 1 0 0.079531 -2.680832 -1.810717 16 6 0 -0.256688 -1.511614 -0.109956 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446562 2.1866108 1.7839111 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382904076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\pew11\Desktop\Y3 - Comp Labs\PHYSICAL\PART 2\IRC\minimise step 44.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691667021 A.U. after 1 cycles NFock= 1 Conv=0.71D-09 -V/T= 2.0018 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 symmetry-blocked form, NReq=5785819. 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= 1.61D+01 2.01D+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= 9.31D-01 1.89D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.74D-01 1.62D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.60D-03 1.96D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-04 5.56D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.17D-05 9.69D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 7.80D-07 1.93D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.82D-08 4.13D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.08D-09 1.12D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.75D-11 1.10D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D-13 1.77D-07. InvSVY: IOpt=1 It= 1 EMax= 1.06D-15 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= 1.73D+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 symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.31D-02 4.19D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.70D-03 1.25D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 2.86D-05 1.16D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 2.61D-07 8.00D-05. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 3.03D-09 8.73D-06. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.77D-11 5.01D-07. 19 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 8.58D-14 4.74D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-16 Solved reduced A of dimension 163 with 27 vectors. Isotropic polarizability for W= 0.000000 56.07 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.461019 -0.040205 -0.002165 0.002328 -0.041260 0.002267 2 C -0.040205 5.187656 0.396374 0.399978 -0.078349 0.001954 3 H -0.002165 0.396374 0.467188 -0.021818 0.002631 0.000056 4 H 0.002328 0.399978 -0.021818 0.472004 -0.001964 0.002358 5 C -0.041260 -0.078349 0.002631 -0.001964 5.458653 0.391223 6 H 0.002267 0.001954 0.000056 0.002358 0.391223 0.501007 7 H -0.000154 0.000533 -0.000064 0.000080 0.387702 -0.023223 8 C 0.398152 0.549010 -0.051146 -0.055068 0.267077 -0.050528 9 H 0.000019 0.000060 0.000001 0.000028 -0.000404 0.001946 10 C -0.000404 0.000848 -0.000071 0.000001 0.248416 -0.041200 11 H -0.000024 -0.000049 0.000001 0.000000 -0.045026 -0.001294 12 H 0.001946 0.000080 0.000001 0.000004 -0.041200 0.002908 13 C 0.000060 -0.000064 0.000004 0.000000 0.000848 0.000080 14 H 0.000028 0.000000 0.000000 0.000000 0.000001 0.000004 15 H 0.000001 0.000004 0.000000 0.000000 -0.000071 0.000001 16 C 0.000186 0.000696 0.000006 0.000027 -0.090307 -0.001258 7 8 9 10 11 12 1 H -0.000154 0.398152 0.000019 -0.000404 -0.000024 0.001946 2 C 0.000533 0.549010 0.000060 0.000848 -0.000049 0.000080 3 H -0.000064 -0.051146 0.000001 -0.000071 0.000001 0.000001 4 H 0.000080 -0.055068 0.000028 0.000001 0.000000 0.000004 5 C 0.387702 0.267077 -0.000404 0.248416 -0.045026 -0.041200 6 H -0.023223 -0.050528 0.001946 -0.041200 -0.001294 0.002908 7 H 0.503809 -0.048812 -0.000024 -0.045026 -0.001409 -0.001294 8 C -0.048812 5.266748 0.000186 -0.090307 0.003923 -0.001258 9 H -0.000024 0.000186 0.461019 -0.041260 -0.000154 0.002267 10 C -0.045026 -0.090307 -0.041260 5.458653 0.387702 0.391223 11 H -0.001409 0.003923 -0.000154 0.387702 0.503809 -0.023223 12 H -0.001294 -0.001258 0.002267 0.391223 -0.023223 0.501007 13 C -0.000049 0.000696 -0.040205 -0.078349 0.000533 0.001954 14 H 0.000000 0.000027 0.002328 -0.001964 0.000080 0.002358 15 H 0.000001 0.000006 -0.002165 0.002631 -0.000064 0.000056 16 C 0.003923 0.001762 0.398152 0.267077 -0.048812 -0.050528 13 14 15 16 1 H 0.000060 0.000028 0.000001 0.000186 2 C -0.000064 0.000000 0.000004 0.000696 3 H 0.000004 0.000000 0.000000 0.000006 4 H 0.000000 0.000000 0.000000 0.000027 5 C 0.000848 0.000001 -0.000071 -0.090307 6 H 0.000080 0.000004 0.000001 -0.001258 7 H -0.000049 0.000000 0.000001 0.003923 8 C 0.000696 0.000027 0.000006 0.001762 9 H -0.040205 0.002328 -0.002165 0.398152 10 C -0.078349 -0.001964 0.002631 0.267077 11 H 0.000533 0.000080 -0.000064 -0.048812 12 H 0.001954 0.002358 0.000056 -0.050528 13 C 5.187656 0.399978 0.396374 0.549010 14 H 0.399978 0.472004 -0.021818 -0.055068 15 H 0.396374 -0.021818 0.467188 -0.051146 16 C 0.549010 -0.055068 -0.051146 5.266748 Mulliken charges: 1 1 H 0.218208 2 C -0.418525 3 H 0.209003 4 H 0.202042 5 C -0.457970 6 H 0.213698 7 H 0.224008 8 C -0.190465 9 H 0.218208 10 C -0.457970 11 H 0.224008 12 H 0.213698 13 C -0.418525 14 H 0.202042 15 H 0.209003 16 C -0.190465 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 C -0.007480 5 C -0.020263 8 C 0.027743 10 C -0.020263 13 C -0.007480 16 C 0.027743 APT charges: 1 1 H 0.013574 2 C -0.133329 3 H 0.032792 4 H 0.035500 5 C 0.101869 6 H -0.020669 7 H -0.042521 8 C 0.012785 9 H 0.013574 10 C 0.101869 11 H -0.042521 12 H -0.020669 13 C -0.133329 14 H 0.035500 15 H 0.032792 16 C 0.012785 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 C -0.065038 5 C 0.038679 8 C 0.026359 10 C 0.038679 13 C -0.065038 16 C 0.026359 Electronic spatial extent (au): = 735.8180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3019 YY= -41.7998 ZZ= -38.3910 XY= 0.1592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5290 YY= -2.9689 ZZ= 0.4399 XY= 0.1592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9282 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1569 XYZ= 0.7347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9660 YYYY= -702.8252 ZZZZ= -250.2974 XXXY= 34.7291 XXXZ= 0.0000 YYYX= 40.9901 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1782 XXZZ= -62.3071 YYZZ= -134.0285 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.5277 N-N= 2.187382904076D+02 E-N=-9.757276612448D+02 KE= 2.312793206411D+02 Symmetry A KE= 1.166988398912D+02 Symmetry B KE= 1.145804807500D+02 Exact polarizability: 56.401 -9.130 52.090 0.000 0.000 59.713 Approx polarizability: 52.520 -6.860 38.202 0.000 0.000 50.329 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.3039 -0.8764 -0.0091 -0.0006 0.0056 1.4082 Low frequencies --- 63.6547 98.2279 113.3915 Diagonal vibrational polarizability: 0.5935128 4.1686534 2.1095760 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -89.2448717 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 B A Frequencies -- 63.6547 98.2279 113.3915 Red. masses -- 2.4697 2.2027 2.1780 Frc consts -- 0.0059 0.0125 0.0165 IR Inten -- 0.0309 0.0255 0.0133 Raman Activ -- 17.1683 6.2217 4.3551 Depolar (P) -- 0.7420 0.7500 0.7409 Depolar (U) -- 0.8519 0.8571 0.8512 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.21 -0.26 -0.01 -0.38 -0.27 0.00 0.28 0.25 2 6 -0.06 0.20 0.11 0.03 0.13 0.03 0.06 0.12 0.00 3 1 -0.10 0.20 0.08 0.05 0.08 0.01 0.13 0.25 0.13 4 1 -0.05 0.40 0.29 0.04 0.40 0.18 0.05 -0.02 -0.18 5 6 0.02 0.01 -0.04 -0.03 -0.03 -0.07 -0.10 -0.03 -0.07 6 1 0.02 0.04 0.03 -0.03 -0.02 -0.08 -0.10 -0.17 -0.22 7 1 0.09 0.01 -0.06 -0.03 0.05 -0.10 -0.29 -0.04 0.01 8 6 -0.03 -0.01 -0.08 -0.01 -0.12 -0.12 -0.01 0.13 0.07 9 1 0.04 0.21 -0.26 -0.01 -0.38 0.27 0.00 -0.28 0.25 10 6 -0.02 -0.01 -0.04 -0.03 -0.03 0.07 0.10 0.03 -0.07 11 1 -0.09 -0.01 -0.06 -0.03 0.05 0.10 0.29 0.04 0.01 12 1 -0.02 -0.04 0.03 -0.03 -0.02 0.08 0.10 0.17 -0.22 13 6 0.06 -0.20 0.11 0.03 0.13 -0.03 -0.06 -0.12 0.00 14 1 0.05 -0.40 0.29 0.04 0.40 -0.18 -0.05 0.02 -0.18 15 1 0.10 -0.20 0.08 0.05 0.08 -0.01 -0.13 -0.25 0.13 16 6 0.03 0.01 -0.08 -0.01 -0.12 0.12 0.01 -0.13 0.07 4 5 6 A B A Frequencies -- 289.7652 386.6374 465.5271 Red. masses -- 2.1465 1.7107 2.1416 Frc consts -- 0.1062 0.1507 0.2735 IR Inten -- 0.0334 2.8053 0.4526 Raman Activ -- 3.3588 2.1894 5.1086 Depolar (P) -- 0.7405 0.7500 0.1285 Depolar (U) -- 0.8509 0.8571 0.2278 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.38 0.03 -0.06 -0.28 -0.04 0.12 -0.05 -0.03 2 6 -0.06 0.01 0.02 0.05 -0.02 -0.02 -0.02 -0.08 0.11 3 1 -0.21 0.14 0.04 0.16 -0.28 -0.13 -0.23 0.01 0.07 4 1 -0.06 -0.26 0.03 0.05 0.25 0.02 0.00 -0.21 0.31 5 6 0.13 0.05 -0.03 -0.02 0.07 0.13 -0.03 -0.05 -0.10 6 1 0.13 0.23 0.08 -0.02 0.17 0.33 -0.03 -0.11 -0.37 7 1 0.28 -0.06 -0.03 0.22 -0.03 0.09 -0.28 -0.02 -0.02 8 6 0.08 0.14 0.00 -0.06 -0.04 0.06 0.13 -0.06 -0.01 9 1 -0.08 -0.38 0.03 -0.06 -0.28 0.04 -0.12 0.05 -0.03 10 6 -0.13 -0.05 -0.03 -0.02 0.07 -0.13 0.03 0.05 -0.10 11 1 -0.28 0.06 -0.03 0.22 -0.03 -0.09 0.28 0.02 -0.02 12 1 -0.13 -0.23 0.08 -0.02 0.17 -0.33 0.03 0.11 -0.37 13 6 0.06 -0.01 0.02 0.05 -0.02 0.02 0.02 0.08 0.11 14 1 0.06 0.26 0.03 0.05 0.25 -0.02 0.00 0.21 0.31 15 1 0.21 -0.14 0.04 0.16 -0.28 0.13 0.23 -0.01 0.07 16 6 -0.08 -0.14 0.00 -0.06 -0.04 -0.06 -0.13 0.06 -0.01 7 8 9 B A B Frequencies -- 483.6839 683.0917 729.2823 Red. masses -- 2.0143 1.4803 1.4004 Frc consts -- 0.2777 0.4070 0.4388 IR Inten -- 0.2445 8.0809 17.3758 Raman Activ -- 5.1382 22.6644 0.3656 Depolar (P) -- 0.7500 0.7079 0.7500 Depolar (U) -- 0.8571 0.8290 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.10 -0.18 -0.09 -0.02 0.14 0.16 -0.02 -0.08 -0.16 2 6 -0.02 -0.08 0.10 0.01 0.00 0.03 -0.02 0.01 -0.04 3 1 -0.23 -0.21 -0.09 0.08 0.39 0.33 0.02 -0.32 -0.25 4 1 0.00 -0.05 0.39 0.00 -0.24 -0.21 -0.01 0.26 0.06 5 6 -0.06 0.11 -0.01 0.02 -0.05 -0.02 0.05 -0.06 0.01 6 1 -0.06 0.13 -0.24 0.02 0.01 0.13 0.04 -0.28 -0.21 7 1 -0.23 0.09 0.06 0.17 0.04 -0.12 -0.25 -0.09 0.13 8 6 0.11 -0.01 0.02 -0.03 -0.12 -0.04 -0.01 0.09 0.03 9 1 0.10 -0.18 0.09 0.02 -0.14 0.16 -0.02 -0.08 0.16 10 6 -0.06 0.11 0.01 -0.02 0.05 -0.02 0.05 -0.06 -0.01 11 1 -0.23 0.09 -0.06 -0.17 -0.04 -0.12 -0.25 -0.09 -0.13 12 1 -0.06 0.13 0.24 -0.02 -0.01 0.13 0.04 -0.28 0.21 13 6 -0.02 -0.08 -0.10 -0.01 0.00 0.03 -0.02 0.01 0.04 14 1 0.00 -0.05 -0.39 0.00 0.24 -0.21 -0.01 0.26 -0.06 15 1 -0.23 -0.21 0.09 -0.08 -0.39 0.33 0.02 -0.32 0.25 16 6 0.11 -0.01 -0.02 0.03 0.12 -0.04 -0.01 0.09 -0.03 10 11 12 A B A Frequencies -- 878.1897 928.9991 1050.9522 Red. masses -- 2.3745 1.9775 1.3515 Frc consts -- 1.0789 1.0055 0.8795 IR Inten -- 0.1831 0.4113 2.9397 Raman Activ -- 15.7784 2.9062 2.2345 Depolar (P) -- 0.2007 0.7500 0.2654 Depolar (U) -- 0.3344 0.8571 0.4195 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.11 -0.05 -0.10 0.01 0.02 -0.03 0.14 -0.24 2 6 -0.01 0.04 -0.06 -0.01 -0.04 0.06 -0.04 -0.02 0.02 3 1 -0.19 0.31 0.02 0.30 -0.04 0.22 0.28 -0.06 0.15 4 1 0.00 -0.17 0.02 -0.02 0.10 -0.21 -0.06 0.18 -0.27 5 6 -0.05 0.08 0.17 0.10 0.10 -0.05 0.11 -0.02 0.03 6 1 -0.05 -0.02 -0.12 0.09 -0.20 -0.24 0.10 -0.04 -0.33 7 1 -0.32 0.34 0.13 -0.22 0.30 -0.04 -0.23 0.01 0.12 8 6 0.07 -0.01 -0.12 -0.09 -0.07 0.06 -0.01 -0.01 0.00 9 1 -0.08 -0.11 -0.05 -0.10 0.01 -0.02 0.03 -0.14 -0.24 10 6 0.05 -0.08 0.17 0.10 0.10 0.05 -0.11 0.02 0.03 11 1 0.32 -0.34 0.13 -0.22 0.30 0.04 0.23 -0.01 0.12 12 1 0.05 0.02 -0.12 0.09 -0.20 0.24 -0.10 0.04 -0.33 13 6 0.01 -0.04 -0.06 -0.01 -0.04 -0.06 0.04 0.02 0.02 14 1 0.00 0.17 0.02 -0.02 0.10 0.21 0.06 -0.18 -0.27 15 1 0.19 -0.31 0.02 0.30 -0.04 -0.22 -0.28 0.06 0.15 16 6 -0.07 0.01 -0.12 -0.09 -0.07 -0.06 0.01 0.01 0.00 13 14 15 B A B Frequencies -- 1072.4999 1077.2829 1108.3353 Red. masses -- 1.8485 3.0836 1.2250 Frc consts -- 1.2528 2.1085 0.8866 IR Inten -- 13.2242 0.5963 100.8389 Raman Activ -- 1.3666 13.0275 0.4314 Depolar (P) -- 0.7500 0.6606 0.7500 Depolar (U) -- 0.8571 0.7956 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.05 0.09 -0.05 0.02 0.09 -0.01 -0.21 -0.17 2 6 0.00 0.01 0.06 -0.01 -0.05 0.06 0.00 0.08 0.05 3 1 0.09 -0.41 -0.17 0.21 -0.03 0.19 -0.01 -0.19 -0.14 4 1 0.00 0.03 -0.02 -0.01 0.10 -0.06 -0.02 -0.49 -0.34 5 6 -0.01 -0.04 -0.17 -0.06 0.27 -0.09 0.00 0.01 0.03 6 1 0.00 0.22 0.12 -0.06 0.36 -0.17 0.00 -0.02 -0.02 7 1 0.30 0.02 -0.30 -0.03 0.35 -0.14 -0.06 0.00 0.05 8 6 -0.02 0.04 0.06 -0.05 -0.04 0.04 0.00 -0.01 -0.01 9 1 -0.02 0.05 -0.09 0.05 -0.02 0.09 -0.01 -0.21 0.17 10 6 -0.01 -0.04 0.17 0.06 -0.27 -0.09 0.00 0.01 -0.03 11 1 0.30 0.02 0.30 0.03 -0.35 -0.14 -0.06 0.00 -0.05 12 1 0.00 0.22 -0.12 0.06 -0.36 -0.17 0.00 -0.02 0.02 13 6 0.00 0.01 -0.06 0.01 0.05 0.06 0.00 0.08 -0.05 14 1 0.00 0.03 0.02 0.01 -0.10 -0.06 -0.02 -0.49 0.34 15 1 0.09 -0.41 0.17 -0.21 0.03 0.19 -0.01 -0.19 0.14 16 6 -0.02 0.04 -0.06 0.05 0.04 0.04 0.00 -0.01 0.01 16 17 18 A B A Frequencies -- 1110.6951 1158.9408 1163.0742 Red. masses -- 1.2526 1.2154 1.1877 Frc consts -- 0.9105 0.9618 0.9466 IR Inten -- 43.0677 0.9484 0.6508 Raman Activ -- 2.8437 0.2464 8.5832 Depolar (P) -- 0.7497 0.7500 0.6730 Depolar (U) -- 0.8570 0.8571 0.8045 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.17 0.12 0.00 -0.14 -0.40 -0.02 -0.46 -0.31 2 6 0.00 -0.08 -0.06 -0.04 -0.05 0.01 0.00 -0.04 -0.03 3 1 -0.01 0.29 0.18 0.22 0.13 0.25 0.01 0.32 0.21 4 1 0.02 0.47 0.33 -0.05 0.10 -0.23 0.00 -0.13 -0.08 5 6 0.00 -0.01 0.00 -0.01 -0.02 -0.02 -0.01 0.01 -0.01 6 1 0.00 -0.03 0.01 -0.01 0.28 -0.08 -0.01 0.04 0.02 7 1 0.01 -0.04 0.01 0.04 -0.17 0.04 -0.01 -0.08 0.04 8 6 0.00 0.01 0.00 0.04 0.05 0.02 0.00 0.06 0.04 9 1 -0.01 -0.17 0.12 0.00 -0.14 0.40 0.02 0.46 -0.31 10 6 0.00 0.01 0.00 -0.01 -0.02 0.02 0.01 -0.01 -0.01 11 1 -0.01 0.04 0.01 0.04 -0.17 -0.04 0.01 0.08 0.04 12 1 0.00 0.03 0.01 -0.01 0.28 0.08 0.01 -0.04 0.02 13 6 0.00 0.08 -0.06 -0.04 -0.05 -0.01 0.00 0.04 -0.03 14 1 -0.02 -0.47 0.33 -0.05 0.10 0.23 0.00 0.13 -0.08 15 1 0.01 -0.29 0.18 0.22 0.13 -0.25 -0.01 -0.32 0.21 16 6 0.00 -0.01 0.00 0.04 0.05 -0.02 0.00 -0.06 0.04 19 20 21 B A A Frequencies -- 1181.0190 1306.2949 1376.2672 Red. masses -- 1.3552 1.9528 1.1610 Frc consts -- 1.1137 1.9633 1.2956 IR Inten -- 6.9654 0.0132 0.5826 Raman Activ -- 1.6331 1.7000 21.3712 Depolar (P) -- 0.7500 0.5998 0.3739 Depolar (U) -- 0.8571 0.7498 0.5443 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.50 0.03 -0.09 -0.19 0.27 0.00 -0.05 -0.05 2 6 -0.03 0.02 0.04 0.05 0.04 -0.05 0.01 -0.02 0.01 3 1 0.16 -0.28 -0.06 -0.27 0.12 -0.15 0.04 -0.04 0.00 4 1 -0.04 0.18 -0.15 0.06 -0.17 0.23 0.01 0.02 0.04 5 6 -0.01 0.00 0.05 0.14 0.03 -0.01 0.02 -0.06 0.00 6 1 -0.01 0.17 -0.11 0.13 -0.05 -0.30 0.03 -0.12 0.06 7 1 -0.04 -0.12 0.11 -0.15 0.08 0.06 0.01 0.59 -0.34 8 6 0.04 -0.06 -0.07 -0.11 -0.04 0.06 0.00 0.05 0.02 9 1 0.04 0.50 -0.03 0.09 0.19 0.27 0.00 0.05 -0.05 10 6 -0.01 0.00 -0.05 -0.14 -0.03 -0.01 -0.02 0.06 0.00 11 1 -0.04 -0.12 -0.11 0.15 -0.08 0.06 -0.01 -0.59 -0.34 12 1 -0.01 0.17 0.11 -0.13 0.05 -0.30 -0.03 0.12 0.06 13 6 -0.03 0.02 -0.04 -0.05 -0.04 -0.05 -0.01 0.02 0.01 14 1 -0.04 0.18 0.15 -0.06 0.17 0.23 -0.01 -0.02 0.04 15 1 0.16 -0.28 0.06 0.27 -0.12 -0.15 -0.04 0.04 0.00 16 6 0.04 -0.06 0.07 0.11 0.04 0.06 0.00 -0.05 0.02 22 23 24 B A B Frequencies -- 1386.9964 1464.0534 1465.1946 Red. masses -- 1.3262 1.2617 1.2490 Frc consts -- 1.5032 1.5934 1.5798 IR Inten -- 0.6769 0.0428 1.3035 Raman Activ -- 11.2492 21.4598 25.8971 Depolar (P) -- 0.7500 0.3113 0.7500 Depolar (U) -- 0.8571 0.4748 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 -0.02 0.09 0.12 -0.32 0.47 0.12 -0.34 0.49 2 6 0.02 0.03 -0.04 -0.08 0.01 -0.02 -0.08 0.01 -0.01 3 1 -0.18 0.08 -0.10 -0.03 0.00 -0.01 -0.01 0.00 0.01 4 1 0.02 -0.07 0.09 -0.10 0.18 -0.25 -0.10 0.16 -0.24 5 6 0.06 -0.01 -0.01 0.01 -0.03 0.01 0.01 0.02 -0.01 6 1 0.06 0.47 -0.36 0.01 0.19 -0.08 0.02 -0.01 -0.05 7 1 -0.03 -0.20 0.13 -0.01 0.04 -0.02 0.03 -0.13 0.06 8 6 -0.07 -0.04 0.04 0.06 0.00 0.00 0.06 0.00 -0.01 9 1 -0.06 -0.02 -0.09 -0.12 0.32 0.47 0.12 -0.34 -0.49 10 6 0.06 -0.01 0.01 -0.01 0.03 0.01 0.01 0.02 0.01 11 1 -0.03 -0.20 -0.13 0.01 -0.04 -0.02 0.03 -0.13 -0.06 12 1 0.06 0.47 0.36 -0.01 -0.19 -0.08 0.02 -0.01 0.05 13 6 0.02 0.03 0.04 0.08 -0.01 -0.02 -0.08 0.01 0.01 14 1 0.02 -0.07 -0.09 0.10 -0.18 -0.25 -0.10 0.16 0.24 15 1 -0.18 0.08 0.10 0.03 0.00 -0.01 -0.01 0.00 -0.01 16 6 -0.07 -0.04 -0.04 -0.06 0.00 0.00 0.06 0.00 0.01 25 26 27 A B A Frequencies -- 1484.1479 1511.4929 1614.3917 Red. masses -- 1.2420 1.3230 1.1717 Frc consts -- 1.6119 1.7808 1.7993 IR Inten -- 1.0463 1.4531 2.2880 Raman Activ -- 6.8548 3.4819 11.0891 Depolar (P) -- 0.4926 0.7500 0.1590 Depolar (U) -- 0.6601 0.8571 0.2743 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.12 -0.15 -0.03 0.05 -0.04 0.00 -0.10 0.16 2 6 0.02 0.01 -0.01 0.02 0.00 0.01 -0.02 0.00 -0.01 3 1 -0.09 0.02 -0.06 0.06 -0.01 0.04 0.42 -0.12 0.15 4 1 0.02 -0.01 0.04 0.03 -0.08 0.09 0.02 -0.23 0.34 5 6 -0.04 -0.08 0.02 0.00 0.08 -0.08 0.01 -0.02 0.00 6 1 -0.04 0.62 -0.20 0.00 -0.24 0.12 0.01 0.17 0.09 7 1 0.00 0.04 -0.06 0.05 -0.57 0.24 -0.17 -0.02 0.07 8 6 -0.03 -0.01 0.03 -0.02 -0.01 -0.02 -0.02 0.04 -0.06 9 1 0.05 -0.12 -0.15 -0.03 0.05 0.04 0.00 0.10 0.16 10 6 0.04 0.08 0.02 0.00 0.08 0.08 -0.01 0.02 0.00 11 1 0.00 -0.04 -0.06 0.05 -0.57 -0.24 0.17 0.02 0.07 12 1 0.04 -0.62 -0.20 0.00 -0.24 -0.12 -0.01 -0.17 0.09 13 6 -0.02 -0.01 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.01 14 1 -0.02 0.01 0.04 0.03 -0.08 -0.09 -0.02 0.23 0.34 15 1 0.09 -0.02 -0.06 0.06 -0.01 -0.04 -0.42 0.12 0.15 16 6 0.03 0.01 0.03 -0.02 -0.01 0.02 0.02 -0.04 -0.06 28 29 30 B B A Frequencies -- 1617.6881 1645.5744 1650.0088 Red. masses -- 1.1926 1.0836 1.1031 Frc consts -- 1.8388 1.7288 1.7695 IR Inten -- 3.0634 15.8097 1.3076 Raman Activ -- 16.5136 17.8197 12.1470 Depolar (P) -- 0.7500 0.7500 0.6452 Depolar (U) -- 0.8571 0.8571 0.7844 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.12 -0.18 -0.01 0.00 -0.02 0.00 0.05 -0.04 2 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 -0.45 0.13 -0.16 0.02 -0.01 0.01 -0.14 0.03 -0.05 4 1 -0.02 0.24 -0.36 0.00 -0.02 0.02 0.00 0.08 -0.10 5 6 -0.01 0.02 -0.02 -0.04 0.02 0.04 0.03 0.00 -0.05 6 1 -0.01 -0.11 0.05 -0.02 -0.22 -0.45 0.02 0.15 0.46 7 1 0.05 -0.03 -0.02 0.48 -0.04 -0.13 -0.46 0.05 0.11 8 6 0.02 -0.04 0.07 -0.01 0.01 0.00 0.01 -0.02 0.01 9 1 0.00 0.12 0.18 -0.01 0.00 0.02 0.00 -0.05 -0.04 10 6 -0.01 0.02 0.02 -0.04 0.02 -0.04 -0.03 0.00 -0.05 11 1 0.05 -0.03 0.02 0.48 -0.04 0.13 0.46 -0.05 0.11 12 1 -0.01 -0.11 -0.05 -0.02 -0.22 0.45 -0.02 -0.15 0.46 13 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 14 1 -0.02 0.24 0.36 0.00 -0.02 -0.02 0.00 -0.08 -0.10 15 1 -0.45 0.13 0.16 0.02 -0.01 -0.01 0.14 -0.03 -0.05 16 6 0.02 -0.04 -0.07 -0.01 0.01 0.00 -0.01 0.02 0.01 31 32 33 B A B Frequencies -- 1858.1658 1858.6693 3184.3026 Red. masses -- 4.0308 4.0963 1.0616 Frc consts -- 8.1998 8.3377 6.3424 IR Inten -- 8.7255 6.5721 15.8750 Raman Activ -- 12.3801 31.8348 44.2073 Depolar (P) -- 0.7500 0.0252 0.7500 Depolar (U) -- 0.8571 0.0492 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 -0.15 0.23 0.11 0.14 -0.22 0.00 0.00 0.00 2 6 0.14 -0.12 0.17 -0.14 0.12 -0.17 0.00 0.00 0.00 3 1 -0.34 -0.01 0.04 0.34 0.01 -0.05 0.00 0.00 0.00 4 1 0.14 0.19 -0.29 -0.14 -0.19 0.29 0.01 0.00 0.00 5 6 0.01 -0.02 0.02 -0.01 0.02 -0.03 0.01 -0.02 -0.04 6 1 0.01 0.09 -0.07 -0.01 -0.06 0.10 -0.30 -0.01 -0.01 7 1 -0.04 -0.06 0.06 0.01 0.06 -0.06 0.21 0.28 0.54 8 6 -0.12 0.14 -0.20 0.12 -0.14 0.20 0.00 0.00 0.00 9 1 -0.11 -0.15 -0.23 -0.11 -0.14 -0.22 0.00 0.00 0.00 10 6 0.01 -0.02 -0.02 0.01 -0.02 -0.03 0.01 -0.02 0.04 11 1 -0.04 -0.06 -0.06 -0.01 -0.06 -0.06 0.21 0.28 -0.54 12 1 0.01 0.09 0.07 0.01 0.06 0.10 -0.30 -0.01 0.01 13 6 0.14 -0.12 -0.17 0.14 -0.12 -0.17 0.00 0.00 0.00 14 1 0.14 0.19 0.29 0.14 0.19 0.29 0.01 0.00 0.00 15 1 -0.34 -0.01 -0.04 -0.34 -0.01 -0.05 0.00 0.00 0.00 16 6 -0.12 0.14 0.20 -0.12 0.14 0.20 0.00 0.00 0.00 34 35 36 A A B Frequencies -- 3197.9016 3224.9179 3241.2963 Red. masses -- 1.0594 1.1020 1.0987 Frc consts -- 6.3834 6.7524 6.8007 IR Inten -- 51.7324 7.0800 27.2748 Raman Activ -- 185.2811 103.9959 24.5501 Depolar (P) -- 0.0848 0.7467 0.7500 Depolar (U) -- 0.1564 0.8550 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 -0.06 0.00 0.00 -0.12 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 4 1 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 5 6 0.02 -0.02 -0.04 -0.06 -0.01 -0.03 -0.06 -0.01 -0.02 6 1 -0.40 -0.01 -0.01 0.58 0.00 0.00 0.63 0.00 0.00 7 1 0.19 0.25 0.48 0.11 0.17 0.34 0.08 0.13 0.24 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 1 0.01 0.00 0.00 0.06 0.00 0.00 -0.12 0.00 -0.01 10 6 -0.02 0.02 -0.04 0.06 0.01 -0.03 -0.06 -0.01 0.02 11 1 -0.19 -0.25 0.48 -0.11 -0.17 0.34 0.08 0.13 -0.24 12 1 0.40 0.01 -0.01 -0.58 0.00 0.00 0.63 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 37 38 39 A B B Frequencies -- 3303.1785 3304.8821 3316.4505 Red. masses -- 1.0702 1.0688 1.0853 Frc consts -- 6.8802 6.8780 7.0331 IR Inten -- 2.0864 37.2458 6.3894 Raman Activ -- 21.0933 20.7532 6.3433 Depolar (P) -- 0.5725 0.7500 0.7500 Depolar (U) -- 0.7282 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.53 -0.01 0.05 0.50 0.01 -0.05 0.45 0.01 -0.04 2 6 0.01 -0.01 0.02 -0.01 0.02 -0.02 0.03 -0.01 0.02 3 1 0.14 0.17 -0.26 -0.15 -0.18 0.28 0.11 0.13 -0.20 4 1 -0.30 0.00 0.02 0.32 0.00 -0.02 -0.46 -0.01 0.03 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 7 1 -0.01 -0.01 -0.03 0.01 0.02 0.03 0.01 0.01 0.03 8 6 0.04 0.00 -0.01 -0.04 0.00 0.01 -0.04 0.00 0.00 9 1 0.53 0.01 0.05 0.50 0.01 0.05 0.45 0.01 0.04 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.01 -0.03 0.01 0.02 -0.03 0.01 0.01 -0.03 12 1 0.04 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 13 6 -0.01 0.01 0.02 -0.01 0.02 0.02 0.03 -0.01 -0.02 14 1 0.30 0.00 0.02 0.32 0.00 0.02 -0.46 -0.01 -0.03 15 1 -0.14 -0.17 -0.26 -0.15 -0.18 -0.28 0.11 0.13 0.20 16 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 -0.04 0.00 0.00 40 41 42 A A B Frequencies -- 3316.5625 3385.4822 3385.8650 Red. masses -- 1.0835 1.1138 1.1138 Frc consts -- 7.0222 7.5217 7.5232 IR Inten -- 2.6028 9.9786 32.0144 Raman Activ -- 224.2367 78.1538 48.4198 Depolar (P) -- 0.1378 0.5337 0.7500 Depolar (U) -- 0.2422 0.6959 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.43 0.01 -0.04 0.12 0.00 -0.01 -0.12 0.00 0.01 2 6 0.03 -0.02 0.02 -0.05 -0.02 0.04 0.05 0.02 -0.04 3 1 0.12 0.14 -0.21 0.21 0.28 -0.42 -0.21 -0.28 0.42 4 1 -0.48 -0.01 0.03 0.42 0.00 -0.02 -0.42 0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 7 1 0.01 0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 8 6 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 9 1 -0.43 -0.01 -0.04 -0.12 0.00 -0.01 -0.12 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 12 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 13 6 -0.03 0.02 0.02 0.05 0.02 0.04 0.05 0.02 0.04 14 1 0.48 0.01 0.03 -0.42 0.00 -0.02 -0.42 0.00 -0.02 15 1 -0.12 -0.14 -0.21 -0.21 -0.28 -0.42 -0.21 -0.28 -0.42 16 6 0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 314.16000 825.360071011.67666 X -0.13272 0.00000 0.99115 Y 0.99115 0.00000 0.13272 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27570 0.10494 0.08561 Rotational constants (GHZ): 5.74466 2.18661 1.78391 Zero-point vibrational energy 401604.5 (Joules/Mol) 95.98579 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.58 141.33 163.14 416.91 556.28 (Kelvin) 669.79 695.91 982.82 1049.27 1263.52 1336.62 1512.08 1543.09 1549.97 1594.65 1598.04 1667.46 1673.40 1699.22 1879.46 1980.14 1995.58 2106.44 2108.09 2135.36 2174.70 2322.75 2327.49 2367.61 2373.99 2673.48 2674.21 4581.50 4601.06 4639.93 4663.50 4752.53 4754.98 4771.63 4771.79 4870.95 4871.50 Zero-point correction= 0.152963 (Hartree/Particle) Thermal correction to Energy= 0.159873 Thermal correction to Enthalpy= 0.160817 Thermal correction to Gibbs Free Energy= 0.122191 Sum of electronic and zero-point Energies= -231.538704 Sum of electronic and thermal Energies= -231.531794 Sum of electronic and thermal Enthalpies= -231.530850 Sum of electronic and thermal Free Energies= -231.569476 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.322 23.329 81.296 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.687 Vibrational 98.544 17.367 16.480 Vibration 1 0.597 1.972 4.341 Vibration 2 0.604 1.950 3.489 Vibration 3 0.607 1.938 3.210 Vibration 4 0.686 1.693 1.475 Vibration 5 0.755 1.499 1.013 Vibration 6 0.823 1.327 0.750 Vibration 7 0.840 1.286 0.700 Q Log10(Q) Ln(Q) Total Bot 0.625443D-56 -56.203812 -129.414060 Total V=0 0.142618D+15 14.154174 32.591189 Vib (Bot) 0.233430D-68 -68.631844 -158.030661 Vib (Bot) 1 0.324269D+01 0.510906 1.176404 Vib (Bot) 2 0.209001D+01 0.320149 0.737170 Vib (Bot) 3 0.180491D+01 0.256457 0.590513 Vib (Bot) 4 0.660044D+00 -0.180427 -0.415449 Vib (Bot) 5 0.465454D+00 -0.332123 -0.764742 Vib (Bot) 6 0.363692D+00 -0.439266 -1.011448 Vib (Bot) 7 0.344683D+00 -0.462581 -1.065132 Vib (V=0) 0.532282D+02 1.726142 3.974589 Vib (V=0) 1 0.378101D+01 0.577608 1.329992 Vib (V=0) 2 0.264899D+01 0.423080 0.974178 Vib (V=0) 3 0.237289D+01 0.375277 0.864108 Vib (V=0) 4 0.132804D+01 0.123213 0.283708 Vib (V=0) 5 0.118312D+01 0.073027 0.168152 Vib (V=0) 6 0.111828D+01 0.048551 0.111793 Vib (V=0) 7 0.110729D+01 0.044263 0.101919 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.916715D+05 4.962234 11.425967 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000003525 0.000002588 -0.000001125 2 6 0.000005288 0.000006966 0.000000128 3 1 -0.000002850 -0.000003109 -0.000000021 4 1 -0.000002297 -0.000001713 0.000001492 5 6 -0.000009261 0.000004922 0.000002017 6 1 0.000001422 -0.000001250 0.000002346 7 1 0.000004066 -0.000001335 0.000000558 8 6 0.000014613 -0.000007068 -0.000002977 9 1 0.000003524 0.000002588 0.000001125 10 6 0.000009260 0.000004923 -0.000002017 11 1 -0.000004066 -0.000001335 -0.000000558 12 1 -0.000001421 -0.000001250 -0.000002346 13 6 -0.000005290 0.000006965 -0.000000128 14 1 0.000002298 -0.000001712 -0.000001492 15 1 0.000002851 -0.000003108 0.000000021 16 6 -0.000014611 -0.000007071 0.000002977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014613 RMS 0.000004740 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010280 RMS 0.000003233 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00162 0.00209 0.00348 0.02404 0.02462 Eigenvalues --- 0.03666 0.03731 0.04755 0.05155 0.05163 Eigenvalues --- 0.05230 0.05245 0.05293 0.08768 0.09644 Eigenvalues --- 0.12646 0.12735 0.12938 0.13487 0.14047 Eigenvalues --- 0.14487 0.15717 0.16041 0.19304 0.20062 Eigenvalues --- 0.22581 0.24560 0.29870 0.33081 0.33099 Eigenvalues --- 0.36335 0.36336 0.37264 0.37522 0.38898 Eigenvalues --- 0.38925 0.39522 0.39528 0.39969 0.39980 Eigenvalues --- 0.74335 0.74429 Angle between quadratic step and forces= 47.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.24D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R4 2.48624 0.00000 0.00000 -0.00001 -0.00001 2.48623 R5 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05025 R6 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R7 2.85025 0.00001 0.00000 0.00003 0.00003 2.85028 R8 2.93063 0.00001 0.00000 0.00000 0.00000 2.93062 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R11 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05025 R12 2.85025 0.00001 0.00000 0.00003 0.00003 2.85028 R13 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.48624 0.00000 0.00000 -0.00001 -0.00001 2.48623 A1 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A2 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A3 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A4 1.87556 0.00000 0.00000 0.00000 0.00000 1.87555 A5 1.91958 0.00000 0.00000 -0.00002 -0.00002 1.91956 A6 1.91201 0.00000 0.00000 0.00001 0.00001 1.91201 A7 1.90755 -0.00001 0.00000 -0.00004 -0.00004 1.90751 A8 1.89175 0.00000 0.00000 0.00001 0.00001 1.89176 A9 1.95548 0.00001 0.00000 0.00004 0.00004 1.95551 A10 2.08924 0.00000 0.00000 0.00002 0.00002 2.08927 A11 2.01271 -0.00001 0.00000 -0.00003 -0.00003 2.01268 A12 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A13 1.89175 0.00000 0.00000 0.00001 0.00001 1.89176 A14 1.91201 0.00000 0.00000 0.00001 0.00001 1.91201 A15 1.95548 0.00001 0.00000 0.00004 0.00004 1.95551 A16 1.87556 0.00000 0.00000 0.00000 0.00000 1.87555 A17 1.90755 -0.00001 0.00000 -0.00004 -0.00004 1.90751 A18 1.91958 0.00000 0.00000 -0.00002 -0.00002 1.91956 A19 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A20 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A21 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A22 2.01271 -0.00001 0.00000 -0.00003 -0.00003 2.01268 A23 2.08924 0.00000 0.00000 0.00002 0.00002 2.08927 A24 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 D1 -0.00199 0.00000 0.00000 0.00004 0.00004 -0.00195 D2 3.13879 0.00000 0.00000 0.00008 0.00008 3.13886 D3 3.13670 0.00000 0.00000 -0.00007 -0.00007 3.13664 D4 -0.00570 0.00000 0.00000 -0.00003 -0.00003 -0.00573 D5 -3.11029 0.00000 0.00000 0.00002 0.00002 -3.11027 D6 0.03208 0.00000 0.00000 -0.00001 -0.00001 0.03207 D7 1.11779 0.00000 0.00000 0.00006 0.00006 1.11785 D8 -2.02302 0.00000 0.00000 0.00003 0.00003 -2.02299 D9 -0.97929 0.00000 0.00000 0.00005 0.00005 -0.97924 D10 2.16308 0.00000 0.00000 0.00001 0.00001 2.16310 D11 -1.09091 0.00000 0.00000 -0.00001 -0.00001 -1.09092 D12 -3.13252 0.00000 0.00000 -0.00002 -0.00002 -3.13254 D13 1.01535 0.00000 0.00000 -0.00003 -0.00003 1.01532 D14 0.95069 0.00000 0.00000 0.00000 0.00000 0.95069 D15 -1.09091 0.00000 0.00000 -0.00001 -0.00001 -1.09092 D16 3.05695 0.00000 0.00000 -0.00002 -0.00002 3.05694 D17 3.05695 0.00000 0.00000 -0.00002 -0.00002 3.05694 D18 1.01535 0.00000 0.00000 -0.00003 -0.00003 1.01532 D19 -1.11997 0.00000 0.00000 -0.00003 -0.00003 -1.12000 D20 -0.97929 0.00000 0.00000 0.00005 0.00005 -0.97924 D21 2.16308 0.00000 0.00000 0.00001 0.00001 2.16310 D22 1.11779 0.00000 0.00000 0.00006 0.00006 1.11785 D23 -2.02302 0.00000 0.00000 0.00003 0.00003 -2.02299 D24 -3.11029 0.00000 0.00000 0.00002 0.00002 -3.11027 D25 0.03208 0.00000 0.00000 -0.00001 -0.00001 0.03207 D26 3.13670 0.00000 0.00000 -0.00007 -0.00007 3.13664 D27 -0.00570 0.00000 0.00000 -0.00003 -0.00003 -0.00573 D28 -0.00199 0.00000 0.00000 0.00004 0.00004 -0.00195 D29 3.13879 0.00000 0.00000 0.00008 0.00008 3.13886 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000168 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-2.171105D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0768 -DE/DX = 0.0 ! ! R2 R(2,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(2,4) 1.0746 -DE/DX = 0.0 ! ! R4 R(2,8) 1.3157 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0849 -DE/DX = 0.0 ! ! R6 R(5,7) 1.087 -DE/DX = 0.0 ! ! R7 R(5,8) 1.5083 -DE/DX = 0.0 ! ! R8 R(5,10) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,16) 1.0768 -DE/DX = 0.0 ! ! R10 R(10,11) 1.087 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0849 -DE/DX = 0.0 ! ! R12 R(10,16) 1.5083 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0746 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(13,16) 1.3157 -DE/DX = 0.0 ! ! A1 A(3,2,4) 116.2993 -DE/DX = 0.0 ! ! A2 A(3,2,8) 121.8382 -DE/DX = 0.0 ! ! A3 A(4,2,8) 121.8623 -DE/DX = 0.0 ! ! A4 A(6,5,7) 107.4615 -DE/DX = 0.0 ! ! A5 A(6,5,8) 109.9836 -DE/DX = 0.0 ! ! A6 A(6,5,10) 109.5498 -DE/DX = 0.0 ! ! A7 A(7,5,8) 109.2943 -DE/DX = 0.0 ! ! A8 A(7,5,10) 108.389 -DE/DX = 0.0 ! ! A9 A(8,5,10) 112.0405 -DE/DX = 0.0 ! ! A10 A(1,8,2) 119.7048 -DE/DX = 0.0 ! ! A11 A(1,8,5) 115.3201 -DE/DX = 0.0 ! ! A12 A(2,8,5) 124.9751 -DE/DX = 0.0 ! ! A13 A(5,10,11) 108.389 -DE/DX = 0.0 ! ! A14 A(5,10,12) 109.5498 -DE/DX = 0.0 ! ! A15 A(5,10,16) 112.0405 -DE/DX = 0.0 ! ! A16 A(11,10,12) 107.4615 -DE/DX = 0.0 ! ! A17 A(11,10,16) 109.2943 -DE/DX = 0.0 ! ! A18 A(12,10,16) 109.9836 -DE/DX = 0.0 ! ! A19 A(14,13,15) 116.2993 -DE/DX = 0.0 ! ! A20 A(14,13,16) 121.8623 -DE/DX = 0.0 ! ! A21 A(15,13,16) 121.8382 -DE/DX = 0.0 ! ! A22 A(9,16,10) 115.3201 -DE/DX = 0.0 ! ! A23 A(9,16,13) 119.7048 -DE/DX = 0.0 ! ! A24 A(10,16,13) 124.9751 -DE/DX = 0.0 ! ! D1 D(3,2,8,1) -0.1143 -DE/DX = 0.0 ! ! D2 D(3,2,8,5) 179.8392 -DE/DX = 0.0 ! ! D3 D(4,2,8,1) 179.7198 -DE/DX = 0.0 ! ! D4 D(4,2,8,5) -0.3267 -DE/DX = 0.0 ! ! D5 D(6,5,8,1) -178.2065 -DE/DX = 0.0 ! ! D6 D(6,5,8,2) 1.8382 -DE/DX = 0.0 ! ! D7 D(7,5,8,1) 64.0447 -DE/DX = 0.0 ! ! D8 D(7,5,8,2) -115.9106 -DE/DX = 0.0 ! ! D9 D(10,5,8,1) -56.1091 -DE/DX = 0.0 ! ! D10 D(10,5,8,2) 123.9356 -DE/DX = 0.0 ! ! D11 D(6,5,10,11) -62.5047 -DE/DX = 0.0 ! ! D12 D(6,5,10,12) -179.4799 -DE/DX = 0.0 ! ! D13 D(6,5,10,16) 58.1754 -DE/DX = 0.0 ! ! D14 D(7,5,10,11) 54.4705 -DE/DX = 0.0 ! ! D15 D(7,5,10,12) -62.5047 -DE/DX = 0.0 ! ! D16 D(7,5,10,16) 175.1506 -DE/DX = 0.0 ! ! D17 D(8,5,10,11) 175.1506 -DE/DX = 0.0 ! ! D18 D(8,5,10,12) 58.1754 -DE/DX = 0.0 ! ! D19 D(8,5,10,16) -64.1694 -DE/DX = 0.0 ! ! D20 D(5,10,16,9) -56.1091 -DE/DX = 0.0 ! ! D21 D(5,10,16,13) 123.9356 -DE/DX = 0.0 ! ! D22 D(11,10,16,9) 64.0447 -DE/DX = 0.0 ! ! D23 D(11,10,16,13) -115.9106 -DE/DX = 0.0 ! ! D24 D(12,10,16,9) -178.2065 -DE/DX = 0.0 ! ! D25 D(12,10,16,13) 1.8382 -DE/DX = 0.0 ! ! D26 D(14,13,16,9) 179.7198 -DE/DX = 0.0 ! ! D27 D(14,13,16,10) -0.3267 -DE/DX = 0.0 ! ! D28 D(15,13,16,9) -0.1143 -DE/DX = 0.0 ! ! D29 D(15,13,16,10) 179.8392 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RHF|3-21G|C6H10|PEW11|20-Mar-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||min imise step 44||0,1|H,1.5373383379,-0.2152708077,1.3282201943|C,2.13754 71436,-0.98618088,-0.4993581005|H,2.6809994473,-1.8108732251,-0.079263 3098|H,2.1309012234,-0.9171871706,-1.5717124137|C,0.7316231634,1.07424 35228,-0.256614951|H,0.7358673496,1.0788838333,-1.3415434059|H,1.21133 69985,1.9913872352,0.075346768|C,1.5115985865,-0.1102148708,0.25683855 73|H,-1.5373003083,-0.2155424624,-1.3282201015|C,-0.731812315,1.074114 7797,0.2566142367|H,-1.2116877121,1.9911737608,-0.0753480564|H,-0.7360 573187,1.0787550216,1.3415426887|C,-2.1373732967,-0.9865571151,0.49935 86759|H,-2.130739531,-0.9175615647,1.571712946|H,-2.6806803093,-1.8113 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 13:10:08 2014.