Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5576. 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 10-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Two\Section g(boat)\Molecule template from E\BoatTS_Twomoleculesetup_properconformer_firstt rail.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) scrf=check geom=connecti vity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.17844 1.20624 1.07035 C -0.4141 0.00002 1.38974 C 0.17844 -1.20627 1.06991 C 0.17844 -1.20627 -1.06991 C -0.4141 0.00002 -1.38974 C 0.17844 1.20624 -1.07035 H -0.34044 2.12383 1.27556 H -1.47557 0.00001 1.56836 H -1.47557 0.00001 -1.56836 H 1.24974 1.28086 -1.09627 H -0.34044 2.12383 -1.27556 H 1.24974 1.28086 1.09627 H -0.34019 -2.12391 1.27556 H 1.24977 -1.28072 1.09605 H 1.24977 -1.28072 -1.09605 H -0.34019 -2.12391 -1.27556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1407 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1398 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3813 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3685 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6476 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8741 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.016 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3822 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7018 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6661 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4772 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4758 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3856 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6455 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8579 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0399 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3944 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6923 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3856 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3944 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0399 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8579 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6455 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6923 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6661 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4758 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4772 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3685 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3822 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.016 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8741 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6476 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7018 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.776 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.9369 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9534 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.2405 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.394 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.893 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1467 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3502 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3502 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5032 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1467 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5032 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7847 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0029 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4047 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.9285 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.2898 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.8821 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1361 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3648 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3648 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4991 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1361 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4991 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7847 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.9285 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4047 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.8821 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0029 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.2898 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.776 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.394 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9534 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.9369 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.893 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.2405 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178442 1.206241 1.070353 2 6 0 -0.414102 0.000020 1.389736 3 6 0 0.178442 -1.206272 1.069914 4 6 0 0.178442 -1.206272 -1.069914 5 6 0 -0.414102 0.000020 -1.389736 6 6 0 0.178442 1.206241 -1.070353 7 1 0 -0.340443 2.123826 1.275562 8 1 0 -1.475572 0.000008 1.568356 9 1 0 -1.475572 0.000008 -1.568356 10 1 0 1.249743 1.280864 -1.096265 11 1 0 -0.340443 2.123826 -1.275562 12 1 0 1.249743 1.280864 1.096265 13 1 0 -0.340192 -2.123909 1.275564 14 1 0 1.249771 -1.280724 1.096054 15 1 0 1.249771 -1.280724 -1.096054 16 1 0 -0.340192 -2.123909 -1.275564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381333 0.000000 3 C 2.412513 1.381498 0.000000 4 C 3.225053 2.802879 2.139828 0.000000 5 C 2.803233 2.779473 2.802879 1.381498 0.000000 6 C 2.140707 2.803233 3.225053 2.412513 1.381333 7 H 1.073925 2.128147 3.376549 4.106099 3.408781 8 H 2.106838 1.076394 2.106969 3.339363 3.142775 9 H 3.339693 3.142775 3.339363 2.106969 1.076394 10 H 2.418159 3.254097 3.467833 2.708178 2.120157 11 H 2.571871 3.408781 4.106099 3.376549 2.128147 12 H 1.074210 2.120157 2.708178 3.467833 3.254097 13 H 3.376536 2.128280 1.073932 2.571440 3.408866 14 H 2.708025 2.120148 1.074231 2.417583 3.253910 15 H 3.467861 3.253910 2.417583 1.074231 2.120148 16 H 4.106362 3.408866 2.571440 1.073932 2.128280 6 7 8 9 10 6 C 0.000000 7 H 2.571871 0.000000 8 H 3.339693 2.425870 0.000000 9 H 2.106838 3.726525 3.136713 0.000000 10 H 1.074210 2.977388 4.020963 3.048082 0.000000 11 H 1.073925 2.551123 3.726525 2.425870 1.808708 12 H 2.418159 1.808708 3.048082 4.020963 2.192531 13 H 4.106362 4.247735 2.426075 3.726660 4.443641 14 H 3.467861 3.761909 3.048087 4.020802 3.371646 15 H 2.708025 4.443456 4.020802 3.048087 2.561587 16 H 3.376536 4.954946 3.726660 2.426075 3.761983 11 12 13 14 15 11 H 0.000000 12 H 2.977388 0.000000 13 H 4.954946 3.761983 0.000000 14 H 4.443456 2.561587 1.808636 0.000000 15 H 3.761909 3.371646 2.977166 2.192108 0.000000 16 H 4.247735 4.443641 2.551128 2.977166 1.808636 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178442 -1.206241 1.070353 2 6 0 0.414102 -0.000020 1.389736 3 6 0 -0.178442 1.206272 1.069914 4 6 0 -0.178442 1.206272 -1.069914 5 6 0 0.414102 -0.000020 -1.389736 6 6 0 -0.178442 -1.206241 -1.070353 7 1 0 0.340443 -2.123826 1.275562 8 1 0 1.475572 -0.000008 1.568356 9 1 0 1.475572 -0.000008 -1.568356 10 1 0 -1.249743 -1.280864 -1.096265 11 1 0 0.340443 -2.123826 -1.275562 12 1 0 -1.249743 -1.280864 1.096265 13 1 0 0.340192 2.123909 1.275564 14 1 0 -1.249771 1.280724 1.096054 15 1 0 -1.249771 1.280724 -1.096054 16 1 0 0.340192 2.123909 -1.275564 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353753 3.7582171 2.3802376 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8312807365 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.92D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540456349 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. 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 nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 9.10D-02 1.31D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.35D-02 4.86D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.38D-04 2.42D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.03D-07 1.46D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 2.54D-09 8.16D-06. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 4.24D-12 4.17D-07. 6 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 4.59D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 150 with 27 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17904 -10.17904 -10.17901 -10.17900 -10.16594 Alpha occ. eigenvalues -- -10.16591 -0.80358 -0.75960 -0.69095 -0.63891 Alpha occ. eigenvalues -- -0.56783 -0.52635 -0.48259 -0.45116 -0.43956 Alpha occ. eigenvalues -- -0.39945 -0.38161 -0.37387 -0.35300 -0.34419 Alpha occ. eigenvalues -- -0.33470 -0.23453 -0.20690 Alpha virt. eigenvalues -- 0.00101 0.02216 0.09749 0.11805 0.13195 Alpha virt. eigenvalues -- 0.14520 0.14688 0.17899 0.18958 0.19806 Alpha virt. eigenvalues -- 0.20301 0.23940 0.24203 0.26946 0.33068 Alpha virt. eigenvalues -- 0.36955 0.41456 0.48173 0.50558 0.54225 Alpha virt. eigenvalues -- 0.55700 0.55982 0.57928 0.61240 0.62061 Alpha virt. eigenvalues -- 0.64038 0.64998 0.67851 0.72218 0.74156 Alpha virt. eigenvalues -- 0.78762 0.80554 0.84668 0.86292 0.88315 Alpha virt. eigenvalues -- 0.88550 0.89235 0.90483 0.91760 0.93642 Alpha virt. eigenvalues -- 0.95249 0.96993 0.99368 1.02580 1.13146 Alpha virt. eigenvalues -- 1.15342 1.22135 1.24583 1.29326 1.42470 Alpha virt. eigenvalues -- 1.52129 1.55528 1.56357 1.63393 1.66332 Alpha virt. eigenvalues -- 1.73483 1.77648 1.82353 1.86834 1.91868 Alpha virt. eigenvalues -- 1.97189 2.03259 2.05914 2.07505 2.10042 Alpha virt. eigenvalues -- 2.10201 2.17880 2.19799 2.27052 2.27176 Alpha virt. eigenvalues -- 2.32422 2.33685 2.38876 2.52131 2.53156 Alpha virt. eigenvalues -- 2.59535 2.61004 2.77428 2.82979 2.87308 Alpha virt. eigenvalues -- 2.92587 4.14231 4.27747 4.31858 4.40364 Alpha virt. eigenvalues -- 4.43177 4.54709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096549 0.576071 -0.041910 -0.025171 -0.029040 0.108585 2 C 0.576071 4.717803 0.575743 -0.029074 -0.050041 -0.029040 3 C -0.041910 0.575743 5.096609 0.109002 -0.029074 -0.025171 4 C -0.025171 -0.029074 0.109002 5.096609 0.575743 -0.041910 5 C -0.029040 -0.050041 -0.029074 0.575743 4.717803 0.576071 6 C 0.108585 -0.029040 -0.025171 -0.041910 0.576071 5.096549 7 H 0.366577 -0.025946 0.005722 0.000257 0.000407 -0.008853 8 H -0.056192 0.380596 -0.056204 0.000436 -0.001400 0.000436 9 H 0.000436 -0.001400 0.000436 -0.056204 0.380596 -0.056192 10 H -0.014658 -0.001680 0.001409 -0.009743 -0.035267 0.372715 11 H -0.008853 0.000407 0.000257 0.005722 -0.025946 0.366577 12 H 0.372715 -0.035267 -0.009743 0.001409 -0.001680 -0.014658 13 H 0.005722 -0.025945 0.366574 -0.008891 0.000408 0.000257 14 H -0.009739 -0.035268 0.372701 -0.014701 -0.001679 0.001411 15 H 0.001411 -0.001679 -0.014701 0.372701 -0.035268 -0.009739 16 H 0.000257 0.000408 -0.008891 0.366574 -0.025945 0.005722 7 8 9 10 11 12 1 C 0.366577 -0.056192 0.000436 -0.014658 -0.008853 0.372715 2 C -0.025946 0.380596 -0.001400 -0.001680 0.000407 -0.035267 3 C 0.005722 -0.056204 0.000436 0.001409 0.000257 -0.009743 4 C 0.000257 0.000436 -0.056204 -0.009743 0.005722 0.001409 5 C 0.000407 -0.001400 0.380596 -0.035267 -0.025946 -0.001680 6 C -0.008853 0.000436 -0.056192 0.372715 0.366577 -0.014658 7 H 0.567326 -0.007523 0.000077 0.001112 -0.002165 -0.042045 8 H -0.007523 0.619634 -0.000458 -0.000072 0.000077 0.006183 9 H 0.000077 -0.000458 0.619634 0.006183 -0.007523 -0.000072 10 H 0.001112 -0.000072 0.006183 0.574818 -0.042045 -0.005133 11 H -0.002165 0.000077 -0.007523 -0.042045 0.567326 0.001112 12 H -0.042045 0.006183 -0.000072 -0.005133 0.001112 0.574818 13 H -0.000240 -0.007515 0.000077 -0.000011 -0.000002 -0.000053 14 H -0.000053 0.006182 -0.000072 -0.000226 -0.000011 0.005326 15 H -0.000011 -0.000072 0.006182 0.005326 -0.000053 -0.000226 16 H -0.000002 0.000077 -0.007515 -0.000053 -0.000240 -0.000011 13 14 15 16 1 C 0.005722 -0.009739 0.001411 0.000257 2 C -0.025945 -0.035268 -0.001679 0.000408 3 C 0.366574 0.372701 -0.014701 -0.008891 4 C -0.008891 -0.014701 0.372701 0.366574 5 C 0.000408 -0.001679 -0.035268 -0.025945 6 C 0.000257 0.001411 -0.009739 0.005722 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007515 0.006182 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006182 -0.007515 10 H -0.000011 -0.000226 0.005326 -0.000053 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000053 0.005326 -0.000226 -0.000011 13 H 0.567333 -0.042032 0.001116 -0.002168 14 H -0.042032 0.574855 -0.005145 0.001116 15 H 0.001116 -0.005145 0.574855 -0.042032 16 H -0.002168 0.001116 -0.042032 0.567333 Mulliken charges: 1 1 C -0.342761 2 C -0.015688 3 C -0.342758 4 C -0.342758 5 C -0.015688 6 C -0.342761 7 H 0.145360 8 H 0.115813 9 H 0.115813 10 H 0.147326 11 H 0.145360 12 H 0.147326 13 H 0.145371 14 H 0.147335 15 H 0.147335 16 H 0.145371 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050074 2 C 0.100125 3 C -0.050051 4 C -0.050051 5 C 0.100125 6 C -0.050074 APT charges: 1 1 C -0.860961 2 C -0.425987 3 C -0.861139 4 C -0.861139 5 C -0.425987 6 C -0.860961 7 H 0.495903 8 H 0.400537 9 H 0.400537 10 H 0.377850 11 H 0.495903 12 H 0.377850 13 H 0.496003 14 H 0.377793 15 H 0.377793 16 H 0.496003 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012792 2 C -0.025450 3 C 0.012658 4 C 0.012658 5 C -0.025450 6 C 0.012792 Electronic spatial extent (au): = 585.5511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0563 Y= 0.0002 Z= 0.0000 Tot= 0.0563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4705 YY= -35.5382 ZZ= -42.6467 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4146 YY= 2.3469 ZZ= -4.7615 XY= 0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1670 YYY= -0.0015 ZZZ= 0.0000 XYY= 1.5957 XXY= -0.0016 XXZ= 0.0000 XZZ= 2.1734 YZZ= 0.0040 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7938 YYYY= -311.9384 ZZZZ= -413.3849 XXXY= 0.0032 XXXZ= 0.0000 YYYX= 0.0018 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.7144 XXZZ= -75.5216 YYZZ= -115.8938 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0018 N-N= 2.288312807365D+02 E-N=-1.000082796252D+03 KE= 2.325254860091D+02 Symmetry A' KE= 1.161677826309D+02 Symmetry A" KE= 1.163577033782D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.722 0.023 133.417 0.000 0.000 117.731 Calling FoFJK, ICntrl= 100147 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 6 -0.001249734 0.002127281 -0.002415416 2 6 0.002336514 0.000001706 0.009642478 3 6 -0.001217638 -0.002131227 -0.002522075 4 6 -0.001217638 -0.002131227 0.002522075 5 6 0.002336514 0.000001706 -0.009642478 6 6 -0.001249734 0.002127281 0.002415416 7 1 -0.003776599 0.008260060 0.002913390 8 1 -0.010210094 -0.000000264 0.000956955 9 1 -0.010210094 -0.000000264 -0.000956955 10 1 0.008955516 0.001031695 -0.000727197 11 1 -0.003776599 0.008260060 -0.002913390 12 1 0.008955516 0.001031695 0.000727197 13 1 -0.003783495 -0.008253961 0.002906308 14 1 0.008945530 -0.001035290 0.000751903 15 1 0.008945530 -0.001035290 -0.000751903 16 1 -0.003783495 -0.008253961 -0.002906308 ------------------------------------------------------------------- Cartesian Forces: Max 0.010210094 RMS 0.004887178 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012892067 RMS 0.004352354 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03698 0.00248 0.00748 0.00943 0.01300 Eigenvalues --- 0.01491 0.02540 0.02668 0.03228 0.03332 Eigenvalues --- 0.03972 0.04144 0.04422 0.05092 0.05418 Eigenvalues --- 0.05567 0.05581 0.05662 0.05898 0.06184 Eigenvalues --- 0.07164 0.07247 0.08424 0.11015 0.11051 Eigenvalues --- 0.12234 0.13666 0.18813 0.37748 0.37998 Eigenvalues --- 0.38208 0.38332 0.38589 0.38814 0.38874 Eigenvalues --- 0.38879 0.38885 0.39099 0.40953 0.46166 Eigenvalues --- 0.46446 0.55004 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D34 D6 1 0.56600 -0.56542 -0.12140 0.12140 -0.12132 D41 D18 D33 D5 D38 1 0.12132 -0.11924 0.11924 -0.11920 0.11920 RFO step: Lambda0=9.659143046D-08 Lambda=-4.90596486D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02861546 RMS(Int)= 0.00011825 Iteration 2 RMS(Cart)= 0.00010805 RMS(Int)= 0.00003636 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003636 ClnCor: largest displacement from symmetrization is 2.17D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 0.01288 0.00000 0.02252 0.02252 2.63286 R2 4.04535 0.00652 0.00000 0.08886 0.08886 4.13421 R3 2.02942 0.00944 0.00000 0.02369 0.02369 2.05311 R4 2.02996 0.00902 0.00000 0.02291 0.02291 2.05287 R5 2.61065 0.01289 0.00000 0.02222 0.02222 2.63287 R6 2.03409 0.01023 0.00000 0.02637 0.02637 2.06046 R7 4.04369 0.00644 0.00000 0.09047 0.09047 4.13416 R8 2.02944 0.00944 0.00000 0.02368 0.02368 2.05311 R9 2.03000 0.00901 0.00000 0.02287 0.02287 2.05287 R10 2.61065 0.01289 0.00000 0.02222 0.02222 2.63287 R11 2.03000 0.00901 0.00000 0.02287 0.02287 2.05287 R12 2.02944 0.00944 0.00000 0.02368 0.02368 2.05311 R13 2.61034 0.01288 0.00000 0.02252 0.02252 2.63286 R14 2.03409 0.01023 0.00000 0.02637 0.02637 2.06046 R15 2.02996 0.00902 0.00000 0.02291 0.02291 2.05287 R16 2.02942 0.00944 0.00000 0.02369 0.02369 2.05311 A1 1.80412 0.00056 0.00000 0.00502 0.00495 1.80907 A2 2.08824 -0.00012 0.00000 -0.00014 -0.00024 2.08800 A3 2.07475 -0.00010 0.00000 -0.00029 -0.00029 2.07445 A4 1.76306 0.00094 0.00000 0.01532 0.01532 1.77838 A5 1.59492 -0.00048 0.00000 -0.00934 -0.00931 1.58561 A6 2.00192 -0.00033 0.00000 -0.00569 -0.00566 1.99626 A7 2.12347 0.00043 0.00000 0.00752 0.00749 2.13096 A8 2.05036 -0.00038 0.00000 -0.00534 -0.00534 2.04502 A9 2.05034 -0.00038 0.00000 -0.00531 -0.00532 2.04502 A10 1.80442 0.00058 0.00000 0.00473 0.00466 1.80908 A11 2.08821 -0.00013 0.00000 -0.00009 -0.00019 2.08802 A12 2.07446 -0.00010 0.00000 -0.00003 -0.00003 2.07443 A13 1.76348 0.00092 0.00000 0.01495 0.01495 1.77843 A14 1.59513 -0.00047 0.00000 -0.00959 -0.00956 1.58557 A15 2.00176 -0.00033 0.00000 -0.00554 -0.00551 1.99625 A16 1.80442 0.00058 0.00000 0.00473 0.00466 1.80908 A17 1.59513 -0.00047 0.00000 -0.00959 -0.00956 1.58557 A18 1.76348 0.00092 0.00000 0.01495 0.01495 1.77843 A19 2.07446 -0.00010 0.00000 -0.00003 -0.00003 2.07443 A20 2.08821 -0.00013 0.00000 -0.00009 -0.00019 2.08802 A21 2.00176 -0.00033 0.00000 -0.00554 -0.00551 1.99625 A22 2.12347 0.00043 0.00000 0.00752 0.00749 2.13096 A23 2.05034 -0.00038 0.00000 -0.00531 -0.00532 2.04502 A24 2.05036 -0.00038 0.00000 -0.00534 -0.00534 2.04502 A25 1.80412 0.00056 0.00000 0.00502 0.00495 1.80907 A26 1.59492 -0.00048 0.00000 -0.00934 -0.00931 1.58561 A27 1.76306 0.00094 0.00000 0.01532 0.01532 1.77838 A28 2.07475 -0.00010 0.00000 -0.00029 -0.00029 2.07445 A29 2.08824 -0.00012 0.00000 -0.00014 -0.00024 2.08800 A30 2.00192 -0.00033 0.00000 -0.00569 -0.00566 1.99626 D1 1.13055 -0.00144 0.00000 -0.01428 -0.01429 1.11626 D2 -1.63951 -0.00038 0.00000 -0.00355 -0.00355 -1.64306 D3 3.07097 0.00007 0.00000 0.00826 0.00824 3.07920 D4 0.30090 0.00113 0.00000 0.01899 0.01898 0.31988 D5 -0.60029 -0.00117 0.00000 -0.00608 -0.00608 -0.60637 D6 2.91283 -0.00011 0.00000 0.00465 0.00466 2.91749 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09696 0.00015 0.00000 0.00217 0.00219 -2.09476 D9 2.17032 0.00048 0.00000 0.00830 0.00838 2.17870 D10 -2.17032 -0.00048 0.00000 -0.00830 -0.00838 -2.17870 D11 2.01591 -0.00034 0.00000 -0.00613 -0.00619 2.00972 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09696 -0.00015 0.00000 -0.00217 -0.00219 2.09476 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01591 0.00034 0.00000 0.00613 0.00619 -2.00972 D16 -1.13071 0.00143 0.00000 0.01443 0.01444 -1.11626 D17 -3.07183 -0.00006 0.00000 -0.00747 -0.00745 -3.07928 D18 0.60048 0.00119 0.00000 0.00585 0.00584 0.60632 D19 1.63936 0.00037 0.00000 0.00370 0.00370 1.64306 D20 -0.30176 -0.00112 0.00000 -0.01821 -0.01820 -0.31996 D21 -2.91264 0.00013 0.00000 -0.00489 -0.00490 -2.91754 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09677 -0.00014 0.00000 -0.00202 -0.00204 2.09473 D24 -2.17058 -0.00048 0.00000 -0.00810 -0.00817 -2.17875 D25 2.17058 0.00048 0.00000 0.00810 0.00817 2.17875 D26 -2.01584 0.00033 0.00000 0.00608 0.00613 -2.00971 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09677 0.00014 0.00000 0.00202 0.00204 -2.09473 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01584 -0.00033 0.00000 -0.00608 -0.00613 2.00971 D31 1.13071 -0.00143 0.00000 -0.01443 -0.01444 1.11626 D32 -1.63936 -0.00037 0.00000 -0.00370 -0.00370 -1.64306 D33 -0.60048 -0.00119 0.00000 -0.00585 -0.00584 -0.60632 D34 2.91264 -0.00013 0.00000 0.00489 0.00490 2.91754 D35 3.07183 0.00006 0.00000 0.00747 0.00745 3.07928 D36 0.30176 0.00112 0.00000 0.01821 0.01820 0.31996 D37 -1.13055 0.00144 0.00000 0.01428 0.01429 -1.11626 D38 0.60029 0.00117 0.00000 0.00608 0.00608 0.60637 D39 -3.07097 -0.00007 0.00000 -0.00826 -0.00824 -3.07920 D40 1.63951 0.00038 0.00000 0.00355 0.00355 1.64306 D41 -2.91283 0.00011 0.00000 -0.00465 -0.00466 -2.91749 D42 -0.30090 -0.00113 0.00000 -0.01899 -0.01898 -0.31988 Item Value Threshold Converged? Maximum Force 0.012892 0.000450 NO RMS Force 0.004352 0.000300 NO Maximum Displacement 0.079851 0.001800 NO RMS Displacement 0.028621 0.001200 NO Predicted change in Energy=-2.523361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176856 1.219133 1.093864 2 6 0 -0.411960 -0.000006 1.422704 3 6 0 0.176926 -1.219117 1.093852 4 6 0 0.176926 -1.219117 -1.093852 5 6 0 -0.411960 -0.000006 -1.422704 6 6 0 0.176856 1.219133 -1.093864 7 1 0 -0.344884 2.145440 1.317782 8 1 0 -1.486400 -0.000036 1.608281 9 1 0 -1.486400 -0.000036 -1.608281 10 1 0 1.260092 1.299470 -1.109958 11 1 0 -0.344884 2.145440 -1.317782 12 1 0 1.260092 1.299470 1.109958 13 1 0 -0.344713 -2.145470 1.317819 14 1 0 1.260172 -1.299361 1.109906 15 1 0 1.260172 -1.299361 -1.109906 16 1 0 -0.344713 -2.145470 -1.317819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393248 0.000000 3 C 2.438250 1.393255 0.000000 4 C 3.275846 2.857634 2.187705 0.000000 5 C 2.857642 2.845407 2.857634 1.393255 0.000000 6 C 2.187728 2.857642 3.275846 2.438250 1.393248 7 H 1.086460 2.149058 3.412136 4.172351 3.481049 8 H 2.125422 1.090349 2.125429 3.399167 3.215787 9 H 3.399173 3.215787 3.399167 2.125429 1.090349 10 H 2.456967 3.301329 3.517572 2.741677 2.140609 11 H 2.635583 3.481049 4.172351 3.412136 2.149058 12 H 1.086331 2.140609 2.741677 3.517572 3.301329 13 H 3.412146 2.149078 1.086461 2.635602 3.481092 14 H 2.741649 2.140604 1.086333 2.456911 3.301281 15 H 3.517526 3.301281 2.456911 1.086333 2.140604 16 H 4.172386 3.481092 2.635602 1.086461 2.149078 6 7 8 9 10 6 C 0.000000 7 H 2.635583 0.000000 8 H 3.399173 2.447553 0.000000 9 H 2.125422 3.803679 3.216561 0.000000 10 H 1.086331 3.030765 4.076856 3.079004 0.000000 11 H 1.086460 2.635565 3.803679 2.447553 1.826145 12 H 2.456967 1.826145 3.079004 4.076856 2.219915 13 H 4.172386 4.290910 2.447592 3.803735 4.509669 14 H 3.517526 3.806057 3.079006 4.076817 3.417853 15 H 2.741649 4.509604 4.076817 3.079006 2.598831 16 H 3.412146 5.035703 3.803735 2.447592 3.806077 11 12 13 14 15 11 H 0.000000 12 H 3.030765 0.000000 13 H 5.035703 3.806077 0.000000 14 H 4.509604 2.598831 1.826139 0.000000 15 H 3.806057 3.417853 3.030743 2.219812 0.000000 16 H 4.290910 4.509669 2.635639 3.030743 1.826139 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177100 -1.219124 1.093864 2 6 0 0.411751 -0.000001 1.422704 3 6 0 -0.177100 1.219127 1.093852 4 6 0 -0.177100 1.219127 -1.093852 5 6 0 0.411751 -0.000001 -1.422704 6 6 0 -0.177100 -1.219124 -1.093864 7 1 0 0.344614 -2.145446 1.317782 8 1 0 1.486191 -0.000002 1.608281 9 1 0 1.486191 -0.000002 -1.608281 10 1 0 -1.260338 -1.299430 -1.109958 11 1 0 0.344614 -2.145446 -1.317782 12 1 0 -1.260338 -1.299430 1.109958 13 1 0 0.344565 2.145464 1.317819 14 1 0 -1.260343 1.299401 1.109906 15 1 0 -1.260343 1.299401 -1.109906 16 1 0 0.344565 2.145464 -1.317819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4485021 3.6074009 2.2982685 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6803684806 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.09D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Two\Section g(boat)\Molecule template from E\BoatTS_Twomoleculesetup_properconformer_firsttrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000007 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543058703 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0101 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 6 -0.000251180 0.000028317 0.000311150 2 6 0.000433415 -0.000003237 0.000860922 3 6 -0.000247174 -0.000025685 0.000310056 4 6 -0.000247174 -0.000025685 -0.000310056 5 6 0.000433415 -0.000003237 -0.000860922 6 6 -0.000251180 0.000028317 -0.000311150 7 1 -0.000104470 0.000382246 0.000259513 8 1 -0.000528054 -0.000000260 -0.000049821 9 1 -0.000528054 -0.000000260 0.000049821 10 1 0.000402611 0.000058519 -0.000018213 11 1 -0.000104470 0.000382246 -0.000259513 12 1 0.000402611 0.000058519 0.000018213 13 1 -0.000106604 -0.000381035 0.000257877 14 1 0.000401455 -0.000058865 0.000021044 15 1 0.000401455 -0.000058865 -0.000021044 16 1 -0.000106604 -0.000381035 -0.000257877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000860922 RMS 0.000310062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000995022 RMS 0.000249846 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03698 0.00248 0.00748 0.00934 0.01300 Eigenvalues --- 0.01494 0.02540 0.02668 0.03231 0.03332 Eigenvalues --- 0.03972 0.04143 0.04422 0.05092 0.05418 Eigenvalues --- 0.05563 0.05567 0.05662 0.05893 0.06184 Eigenvalues --- 0.07068 0.07247 0.08246 0.11014 0.11051 Eigenvalues --- 0.12234 0.13664 0.18772 0.37748 0.37867 Eigenvalues --- 0.38208 0.38332 0.38589 0.38814 0.38828 Eigenvalues --- 0.38879 0.38885 0.38895 0.40952 0.46161 Eigenvalues --- 0.46444 0.54718 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D34 D6 1 0.56705 -0.56657 -0.12145 0.12145 -0.12137 D41 D18 D33 D5 D38 1 0.12137 -0.11932 0.11932 -0.11929 0.11929 RFO step: Lambda0=1.498719898D-11 Lambda=-5.77974121D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00523157 RMS(Int)= 0.00000777 Iteration 2 RMS(Cart)= 0.00000798 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 ClnCor: largest displacement from symmetrization is 1.87D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63286 0.00053 0.00000 0.00018 0.00018 2.63304 R2 4.13421 0.00100 0.00000 0.02883 0.02883 4.16303 R3 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 R4 2.05287 0.00041 0.00000 0.00104 0.00104 2.05391 R5 2.63287 0.00052 0.00000 0.00017 0.00017 2.63304 R6 2.06046 0.00051 0.00000 0.00150 0.00150 2.06197 R7 4.13416 0.00099 0.00000 0.02884 0.02884 4.16301 R8 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 R9 2.05287 0.00040 0.00000 0.00103 0.00103 2.05391 R10 2.63287 0.00052 0.00000 0.00017 0.00017 2.63304 R11 2.05287 0.00040 0.00000 0.00103 0.00103 2.05391 R12 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 R13 2.63286 0.00053 0.00000 0.00018 0.00018 2.63304 R14 2.06046 0.00051 0.00000 0.00150 0.00150 2.06197 R15 2.05287 0.00041 0.00000 0.00104 0.00104 2.05391 R16 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 A1 1.80907 0.00009 0.00000 -0.00219 -0.00219 1.80688 A2 2.08800 -0.00003 0.00000 0.00137 0.00136 2.08937 A3 2.07445 -0.00001 0.00000 0.00118 0.00117 2.07562 A4 1.77838 0.00014 0.00000 0.00093 0.00093 1.77932 A5 1.58561 -0.00010 0.00000 -0.00487 -0.00487 1.58074 A6 1.99626 -0.00003 0.00000 0.00056 0.00055 1.99682 A7 2.13096 0.00001 0.00000 0.00266 0.00266 2.13362 A8 2.04502 -0.00002 0.00000 -0.00052 -0.00052 2.04450 A9 2.04502 -0.00002 0.00000 -0.00052 -0.00052 2.04450 A10 1.80908 0.00009 0.00000 -0.00219 -0.00219 1.80689 A11 2.08802 -0.00003 0.00000 0.00135 0.00134 2.08936 A12 2.07443 -0.00001 0.00000 0.00120 0.00119 2.07562 A13 1.77843 0.00014 0.00000 0.00089 0.00090 1.77932 A14 1.58557 -0.00010 0.00000 -0.00483 -0.00483 1.58074 A15 1.99625 -0.00003 0.00000 0.00057 0.00056 1.99681 A16 1.80908 0.00009 0.00000 -0.00219 -0.00219 1.80689 A17 1.58557 -0.00010 0.00000 -0.00483 -0.00483 1.58074 A18 1.77843 0.00014 0.00000 0.00089 0.00090 1.77932 A19 2.07443 -0.00001 0.00000 0.00120 0.00119 2.07562 A20 2.08802 -0.00003 0.00000 0.00135 0.00134 2.08936 A21 1.99625 -0.00003 0.00000 0.00057 0.00056 1.99681 A22 2.13096 0.00001 0.00000 0.00266 0.00266 2.13362 A23 2.04502 -0.00002 0.00000 -0.00052 -0.00052 2.04450 A24 2.04502 -0.00002 0.00000 -0.00052 -0.00052 2.04450 A25 1.80907 0.00009 0.00000 -0.00219 -0.00219 1.80688 A26 1.58561 -0.00010 0.00000 -0.00487 -0.00487 1.58074 A27 1.77838 0.00014 0.00000 0.00093 0.00093 1.77932 A28 2.07445 -0.00001 0.00000 0.00118 0.00117 2.07562 A29 2.08800 -0.00003 0.00000 0.00137 0.00136 2.08937 A30 1.99626 -0.00003 0.00000 0.00056 0.00055 1.99682 D1 1.11626 -0.00019 0.00000 0.00313 0.00313 1.11939 D2 -1.64306 -0.00005 0.00000 -0.00150 -0.00150 -1.64456 D3 3.07920 0.00003 0.00000 0.00342 0.00342 3.08262 D4 0.31988 0.00016 0.00000 -0.00122 -0.00122 0.31866 D5 -0.60637 -0.00012 0.00000 0.00983 0.00983 -0.59654 D6 2.91749 0.00002 0.00000 0.00520 0.00520 2.92269 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09476 0.00003 0.00000 0.00052 0.00051 -2.09425 D9 2.17870 0.00007 0.00000 0.00101 0.00100 2.17970 D10 -2.17870 -0.00007 0.00000 -0.00101 -0.00100 -2.17970 D11 2.00972 -0.00004 0.00000 -0.00049 -0.00049 2.00923 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09476 -0.00003 0.00000 -0.00052 -0.00051 2.09425 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00972 0.00004 0.00000 0.00049 0.00049 -2.00923 D16 -1.11626 0.00019 0.00000 -0.00313 -0.00313 -1.11940 D17 -3.07928 -0.00003 0.00000 -0.00335 -0.00335 -3.08263 D18 0.60632 0.00012 0.00000 -0.00978 -0.00978 0.59654 D19 1.64306 0.00005 0.00000 0.00150 0.00150 1.64456 D20 -0.31996 -0.00016 0.00000 0.00128 0.00128 -0.31868 D21 -2.91754 -0.00001 0.00000 -0.00515 -0.00515 -2.92269 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09473 -0.00003 0.00000 -0.00049 -0.00048 2.09425 D24 -2.17875 -0.00006 0.00000 -0.00096 -0.00096 -2.17971 D25 2.17875 0.00006 0.00000 0.00096 0.00096 2.17971 D26 -2.00971 0.00004 0.00000 0.00047 0.00047 -2.00923 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09473 0.00003 0.00000 0.00049 0.00048 -2.09425 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00971 -0.00004 0.00000 -0.00047 -0.00047 2.00923 D31 1.11626 -0.00019 0.00000 0.00313 0.00313 1.11940 D32 -1.64306 -0.00005 0.00000 -0.00150 -0.00150 -1.64456 D33 -0.60632 -0.00012 0.00000 0.00978 0.00978 -0.59654 D34 2.91754 0.00001 0.00000 0.00515 0.00515 2.92269 D35 3.07928 0.00003 0.00000 0.00335 0.00335 3.08263 D36 0.31996 0.00016 0.00000 -0.00128 -0.00128 0.31868 D37 -1.11626 0.00019 0.00000 -0.00313 -0.00313 -1.11939 D38 0.60637 0.00012 0.00000 -0.00983 -0.00983 0.59654 D39 -3.07920 -0.00003 0.00000 -0.00342 -0.00342 -3.08262 D40 1.64306 0.00005 0.00000 0.00150 0.00150 1.64456 D41 -2.91749 -0.00002 0.00000 -0.00520 -0.00520 -2.92269 D42 -0.31988 -0.00016 0.00000 0.00122 0.00122 -0.31866 Item Value Threshold Converged? Maximum Force 0.000995 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.016512 0.001800 NO RMS Displacement 0.005234 0.001200 NO Predicted change in Energy=-2.896880D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176658 1.220115 1.101492 2 6 0 -0.411982 -0.000009 1.427393 3 6 0 0.176742 -1.220091 1.101484 4 6 0 0.176742 -1.220091 -1.101484 5 6 0 -0.411982 -0.000009 -1.427393 6 6 0 0.176658 1.220115 -1.101492 7 1 0 -0.344722 2.147015 1.326520 8 1 0 -1.487156 -0.000047 1.613398 9 1 0 -1.487156 -0.000047 -1.613398 10 1 0 1.260514 1.300412 -1.112301 11 1 0 -0.344722 2.147015 -1.326520 12 1 0 1.260514 1.300412 1.112301 13 1 0 -0.344568 -2.147029 1.326519 14 1 0 1.260604 -1.300311 1.112294 15 1 0 1.260604 -1.300311 -1.112294 16 1 0 -0.344568 -2.147029 -1.326519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393345 0.000000 3 C 2.440206 1.393346 0.000000 4 C 3.287508 2.868870 2.202968 0.000000 5 C 2.868877 2.854786 2.868870 1.393346 0.000000 6 C 2.202983 2.868877 3.287508 2.440206 1.393345 7 H 1.087023 2.150445 3.414670 4.183842 3.492603 8 H 2.125822 1.091145 2.125822 3.409934 3.225277 9 H 3.409941 3.225277 3.409934 2.125822 1.091145 10 H 2.466185 3.307323 3.525386 2.743650 2.141873 11 H 2.650702 3.492603 4.183842 3.414670 2.150445 12 H 1.086880 2.141873 2.743650 3.525386 3.307323 13 H 3.414670 2.150445 1.087023 2.650694 3.492602 14 H 2.743647 2.141871 1.086880 2.466172 3.307316 15 H 3.525384 3.307316 2.466172 1.086880 2.141871 16 H 4.183847 3.492602 2.650694 1.087023 2.150445 6 7 8 9 10 6 C 0.000000 7 H 2.650702 0.000000 8 H 3.409941 2.448945 0.000000 9 H 2.125822 3.815514 3.226795 0.000000 10 H 1.086880 3.039962 4.082930 3.080906 0.000000 11 H 1.087023 2.653040 3.815514 2.448945 1.827405 12 H 2.466185 1.827405 3.080906 4.082930 2.224603 13 H 4.183847 4.294045 2.448946 3.815514 4.517630 14 H 3.525384 3.808808 3.080904 4.082924 3.422365 15 H 2.743647 4.517626 4.082924 3.080904 2.600722 16 H 3.414670 5.047518 3.815514 2.448946 3.808809 11 12 13 14 15 11 H 0.000000 12 H 3.039962 0.000000 13 H 5.047518 3.808809 0.000000 14 H 4.517626 2.600722 1.827403 0.000000 15 H 3.808808 3.422365 3.039954 2.224589 0.000000 16 H 4.294045 4.517630 2.653038 3.039954 1.827403 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370783 -1.175797 1.101492 2 6 0 0.370783 0.178898 1.427393 3 6 0 -0.689606 1.021970 1.101484 4 6 0 -0.689606 1.021970 -1.101484 5 6 0 0.370783 0.178898 -1.427393 6 6 0 0.370783 -1.175797 -1.101492 7 1 0 1.243126 -1.784074 1.326520 8 1 0 1.339137 0.646114 1.613398 9 1 0 1.339137 0.646114 -1.613398 10 1 0 -0.570515 -1.719073 -1.112301 11 1 0 1.243126 -1.784074 -1.326520 12 1 0 -0.570515 -1.719073 1.112301 13 1 0 -0.622852 2.083347 1.326519 14 1 0 -1.700657 0.623263 1.112294 15 1 0 -1.700657 0.623263 -1.112294 16 1 0 -0.622852 2.083347 -1.326519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423621 3.5748006 2.2834847 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2321740098 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Two\Section g(boat)\Molecule template from E\BoatTS_Twomoleculesetup_properconformer_firsttrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974846 0.000000 0.000000 -0.222879 Ang= -25.76 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.543078605 A.U. after 9 cycles NFock= 9 Conv=0.87D-09 -V/T= 2.0102 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 6 0.000013938 0.000014390 -0.000067045 2 6 -0.000044808 -0.000030838 0.000267491 3 6 -0.000000456 -0.000012920 0.000074255 4 6 -0.000000456 -0.000012920 -0.000074255 5 6 -0.000044808 -0.000030838 -0.000267491 6 6 0.000013938 0.000014390 0.000067045 7 1 0.000020746 -0.000014890 0.000027399 8 1 0.000009085 0.000017646 -0.000051660 9 1 0.000009085 0.000017646 0.000051660 10 1 -0.000004669 -0.000001160 -0.000026996 11 1 0.000020746 -0.000014890 -0.000027399 12 1 -0.000004669 -0.000001160 0.000026996 13 1 0.000012825 0.000018425 0.000021253 14 1 -0.000006662 0.000009346 -0.000023526 15 1 -0.000006662 0.000009346 0.000023526 16 1 0.000012825 0.000018425 -0.000021253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267491 RMS 0.000061896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171973 RMS 0.000034992 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03715 0.00248 0.00748 0.01014 0.01300 Eigenvalues --- 0.01475 0.02540 0.02668 0.03220 0.03332 Eigenvalues --- 0.03972 0.04143 0.04422 0.05092 0.05418 Eigenvalues --- 0.05518 0.05567 0.05662 0.05870 0.06184 Eigenvalues --- 0.06925 0.07247 0.08082 0.11014 0.11050 Eigenvalues --- 0.12233 0.13664 0.18603 0.37748 0.37875 Eigenvalues --- 0.38208 0.38332 0.38589 0.38814 0.38835 Eigenvalues --- 0.38879 0.38885 0.38901 0.40952 0.46159 Eigenvalues --- 0.46443 0.54717 Eigenvectors required to have negative eigenvalues: R7 R2 D33 D18 D34 1 0.58183 -0.55109 0.12530 -0.12530 0.12527 D21 D6 D41 D38 D5 1 -0.12527 -0.11839 0.11839 0.11415 -0.11415 RFO step: Lambda0=1.523010175D-07 Lambda=-1.17734335D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067857 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 8.90D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 0.00004 0.00000 -0.00012 -0.00012 2.63292 R2 4.16303 0.00010 0.00000 0.00405 0.00405 4.16708 R3 2.05418 -0.00002 0.00000 -0.00003 -0.00003 2.05414 R4 2.05391 -0.00001 0.00000 -0.00002 -0.00002 2.05389 R5 2.63304 0.00001 0.00000 0.00027 0.00027 2.63332 R6 2.06197 -0.00002 0.00000 -0.00004 -0.00004 2.06192 R7 4.16301 0.00017 0.00000 0.00139 0.00139 4.16440 R8 2.05418 -0.00002 0.00000 -0.00004 -0.00004 2.05414 R9 2.05391 -0.00001 0.00000 -0.00001 -0.00001 2.05389 R10 2.63304 0.00001 0.00000 0.00027 0.00027 2.63332 R11 2.05391 -0.00001 0.00000 -0.00001 -0.00001 2.05389 R12 2.05418 -0.00002 0.00000 -0.00004 -0.00004 2.05414 R13 2.63304 0.00004 0.00000 -0.00012 -0.00012 2.63292 R14 2.06197 -0.00002 0.00000 -0.00004 -0.00004 2.06192 R15 2.05391 -0.00001 0.00000 -0.00002 -0.00002 2.05389 R16 2.05418 -0.00002 0.00000 -0.00003 -0.00003 2.05414 A1 1.80688 0.00005 0.00000 -0.00008 -0.00008 1.80680 A2 2.08937 -0.00002 0.00000 0.00016 0.00016 2.08952 A3 2.07562 -0.00001 0.00000 0.00006 0.00006 2.07569 A4 1.77932 0.00001 0.00000 0.00010 0.00010 1.77942 A5 1.58074 -0.00001 0.00000 -0.00056 -0.00056 1.58018 A6 1.99682 0.00000 0.00000 0.00004 0.00004 1.99686 A7 2.13362 -0.00010 0.00000 -0.00041 -0.00041 2.13321 A8 2.04450 0.00003 0.00000 -0.00002 -0.00002 2.04448 A9 2.04450 0.00006 0.00000 0.00019 0.00019 2.04469 A10 1.80689 0.00004 0.00000 0.00041 0.00041 1.80729 A11 2.08936 -0.00001 0.00000 0.00008 0.00008 2.08945 A12 2.07562 0.00000 0.00000 -0.00028 -0.00028 2.07534 A13 1.77932 0.00001 0.00000 0.00034 0.00034 1.77967 A14 1.58074 -0.00004 0.00000 -0.00048 -0.00048 1.58026 A15 1.99681 0.00001 0.00000 0.00003 0.00003 1.99684 A16 1.80689 0.00004 0.00000 0.00041 0.00041 1.80729 A17 1.58074 -0.00004 0.00000 -0.00048 -0.00048 1.58026 A18 1.77932 0.00001 0.00000 0.00034 0.00034 1.77967 A19 2.07562 0.00000 0.00000 -0.00028 -0.00028 2.07534 A20 2.08936 -0.00001 0.00000 0.00008 0.00008 2.08945 A21 1.99681 0.00001 0.00000 0.00003 0.00003 1.99684 A22 2.13362 -0.00010 0.00000 -0.00041 -0.00041 2.13321 A23 2.04450 0.00006 0.00000 0.00019 0.00019 2.04469 A24 2.04450 0.00003 0.00000 -0.00002 -0.00002 2.04448 A25 1.80688 0.00005 0.00000 -0.00008 -0.00008 1.80680 A26 1.58074 -0.00001 0.00000 -0.00056 -0.00056 1.58018 A27 1.77932 0.00001 0.00000 0.00010 0.00010 1.77942 A28 2.07562 -0.00001 0.00000 0.00006 0.00006 2.07569 A29 2.08937 -0.00002 0.00000 0.00016 0.00016 2.08952 A30 1.99682 0.00000 0.00000 0.00004 0.00004 1.99686 D1 1.11939 -0.00003 0.00000 -0.00024 -0.00024 1.11916 D2 -1.64456 0.00000 0.00000 0.00042 0.00042 -1.64414 D3 3.08262 0.00000 0.00000 -0.00009 -0.00009 3.08253 D4 0.31866 0.00004 0.00000 0.00057 0.00057 0.31923 D5 -0.59654 -0.00005 0.00000 0.00046 0.00046 -0.59608 D6 2.92269 -0.00001 0.00000 0.00112 0.00112 2.92381 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09425 0.00001 0.00000 0.00011 0.00011 -2.09414 D9 2.17970 0.00001 0.00000 0.00019 0.00019 2.17989 D10 -2.17970 -0.00001 0.00000 -0.00019 -0.00019 -2.17989 D11 2.00923 0.00000 0.00000 -0.00008 -0.00008 2.00915 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09425 -0.00001 0.00000 -0.00011 -0.00011 2.09414 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00923 0.00000 0.00000 0.00008 0.00008 -2.00915 D16 -1.11940 0.00004 0.00000 0.00000 0.00000 -1.11940 D17 -3.08263 0.00000 0.00000 -0.00077 -0.00077 -3.08340 D18 0.59654 0.00002 0.00000 -0.00042 -0.00042 0.59611 D19 1.64456 0.00000 0.00000 -0.00071 -0.00071 1.64386 D20 -0.31868 -0.00004 0.00000 -0.00147 -0.00147 -0.32014 D21 -2.92269 -0.00003 0.00000 -0.00112 -0.00112 -2.92382 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09425 -0.00001 0.00000 -0.00037 -0.00037 2.09388 D24 -2.17971 -0.00001 0.00000 -0.00042 -0.00042 -2.18012 D25 2.17971 0.00001 0.00000 0.00042 0.00042 2.18012 D26 -2.00923 0.00000 0.00000 0.00005 0.00005 -2.00919 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09425 0.00001 0.00000 0.00037 0.00037 -2.09388 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00923 0.00000 0.00000 -0.00005 -0.00005 2.00919 D31 1.11940 -0.00004 0.00000 0.00000 0.00000 1.11940 D32 -1.64456 0.00000 0.00000 0.00071 0.00071 -1.64386 D33 -0.59654 -0.00002 0.00000 0.00042 0.00042 -0.59611 D34 2.92269 0.00003 0.00000 0.00112 0.00112 2.92382 D35 3.08263 0.00000 0.00000 0.00077 0.00077 3.08340 D36 0.31868 0.00004 0.00000 0.00147 0.00147 0.32014 D37 -1.11939 0.00003 0.00000 0.00024 0.00024 -1.11916 D38 0.59654 0.00005 0.00000 -0.00046 -0.00046 0.59608 D39 -3.08262 0.00000 0.00000 0.00009 0.00009 -3.08253 D40 1.64456 0.00000 0.00000 -0.00042 -0.00042 1.64414 D41 -2.92269 0.00001 0.00000 -0.00112 -0.00112 -2.92381 D42 -0.31866 -0.00004 0.00000 -0.00057 -0.00057 -0.31923 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002221 0.001800 NO RMS Displacement 0.000679 0.001200 YES Predicted change in Energy=-5.125214D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176626 1.219964 1.102563 2 6 0 -0.412230 -0.000017 1.428345 3 6 0 0.176635 -1.220040 1.101852 4 6 0 0.176635 -1.220040 -1.101852 5 6 0 -0.412230 -0.000017 -1.428345 6 6 0 0.176626 1.219964 -1.102563 7 1 0 -0.344386 2.147026 1.327695 8 1 0 -1.487456 0.000084 1.613907 9 1 0 -1.487456 0.000084 -1.613907 10 1 0 1.260503 1.299941 -1.112761 11 1 0 -0.344386 2.147026 -1.327695 12 1 0 1.260503 1.299941 1.112761 13 1 0 -0.344138 -2.147168 1.327247 14 1 0 1.260535 -1.299736 1.112143 15 1 0 1.260535 -1.299736 -1.112143 16 1 0 -0.344138 -2.147168 -1.327247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393283 0.000000 3 C 2.440004 1.393490 0.000000 4 C 3.288322 2.870037 2.203704 0.000000 5 C 2.870644 2.856689 2.870037 1.393490 0.000000 6 C 2.205126 2.870644 3.288322 2.440004 1.393283 7 H 1.087006 2.150471 3.414616 4.184650 3.494303 8 H 2.125736 1.091121 2.126053 3.410755 3.226671 9 H 3.411230 3.226671 3.410755 2.126053 1.091121 10 H 2.467558 3.308344 3.525561 2.743208 2.141849 11 H 2.652745 3.494303 4.184650 3.414616 2.150471 12 H 1.086871 2.141849 2.743208 3.525561 3.308344 13 H 3.414565 2.150608 1.087002 2.651658 3.494020 14 H 2.742961 2.141820 1.086874 2.466366 3.307792 15 H 3.525431 3.307792 2.466366 1.086874 2.141820 16 H 4.184824 3.494020 2.651658 1.087002 2.150608 6 7 8 9 10 6 C 0.000000 7 H 2.652745 0.000000 8 H 3.411230 2.449058 0.000000 9 H 2.125736 3.816935 3.227814 0.000000 10 H 1.086871 3.041225 4.083580 3.080918 0.000000 11 H 1.087006 2.655391 3.816935 2.449058 1.827408 12 H 2.467558 1.827408 3.080918 4.083580 2.225522 13 H 4.184824 4.294194 2.449498 3.816838 4.517861 14 H 3.525431 3.808202 3.081031 4.083177 3.421771 15 H 2.742961 4.517604 4.083177 3.081031 2.599677 16 H 3.414565 5.048645 3.816838 2.449498 3.808338 11 12 13 14 15 11 H 0.000000 12 H 3.041225 0.000000 13 H 5.048645 3.808338 0.000000 14 H 4.517604 2.599677 1.827398 0.000000 15 H 3.808202 3.421771 3.040351 2.224285 0.000000 16 H 4.294194 4.517861 2.654494 3.040351 1.827398 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177011 -1.219981 1.102563 2 6 0 0.411849 -0.000002 1.428345 3 6 0 -0.177011 1.220023 1.101852 4 6 0 -0.177011 1.220023 -1.101852 5 6 0 0.411849 -0.000002 -1.428345 6 6 0 -0.177011 -1.219981 -1.102563 7 1 0 0.343998 -2.147045 1.327695 8 1 0 1.487076 -0.000107 1.613907 9 1 0 1.487076 -0.000107 -1.613907 10 1 0 -1.260888 -1.299954 -1.112761 11 1 0 0.343998 -2.147045 -1.327695 12 1 0 -1.260888 -1.299954 1.112761 13 1 0 0.343765 2.147149 1.327247 14 1 0 -1.260911 1.299723 1.112143 15 1 0 -1.260911 1.299723 -1.112143 16 1 0 0.343765 2.147149 -1.327247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428358 3.5707560 2.2820395 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1903968909 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Two\Section g(boat)\Molecule template from E\BoatTS_Twomoleculesetup_properconformer_firsttrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974848 0.000000 0.000000 0.222873 Ang= 25.76 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.543092628 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0102 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 6 -0.000027772 -0.000025524 0.000163795 2 6 0.000061769 0.000037787 -0.000133801 3 6 -0.000015925 0.000020962 0.000014403 4 6 -0.000015925 0.000020962 -0.000014403 5 6 0.000061769 0.000037787 0.000133801 6 6 -0.000027772 -0.000025524 -0.000163795 7 1 -0.000001349 -0.000009206 0.000001588 8 1 0.000007775 -0.000016231 0.000047379 9 1 0.000007775 -0.000016231 -0.000047379 10 1 -0.000009742 -0.000003893 0.000011076 11 1 -0.000001349 -0.000009206 -0.000001588 12 1 -0.000009742 -0.000003893 -0.000011076 13 1 -0.000002065 0.000006239 0.000004184 14 1 -0.000012692 -0.000010134 0.000039897 15 1 -0.000012692 -0.000010134 -0.000039897 16 1 -0.000002065 0.000006239 -0.000004184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163795 RMS 0.000048779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103019 RMS 0.000021649 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04888 -0.00062 0.00248 0.00748 0.01300 Eigenvalues --- 0.02105 0.02540 0.02934 0.03275 0.03332 Eigenvalues --- 0.03972 0.04143 0.04422 0.05112 0.05296 Eigenvalues --- 0.05418 0.05567 0.05662 0.06166 0.06238 Eigenvalues --- 0.06476 0.07251 0.07831 0.11014 0.11050 Eigenvalues --- 0.12265 0.13664 0.19392 0.37748 0.37859 Eigenvalues --- 0.38208 0.38332 0.38589 0.38811 0.38814 Eigenvalues --- 0.38879 0.38885 0.38892 0.40952 0.46159 Eigenvalues --- 0.46443 0.54670 Eigenvectors required to have negative eigenvalues: R2 R7 D38 D5 D6 1 -0.69907 0.39634 0.15707 -0.15707 -0.13961 D41 D35 D17 A5 A26 1 0.13961 -0.11822 0.11822 0.11601 0.11601 RFO step: Lambda0=2.208956527D-07 Lambda=-6.28512076D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.02543046 RMS(Int)= 0.00472944 Iteration 2 RMS(Cart)= 0.00661836 RMS(Int)= 0.00042098 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00042095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042095 ClnCor: largest displacement from symmetrization is 7.84D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63292 -0.00006 0.00000 -0.00165 -0.00164 2.63128 R2 4.16708 0.00010 0.00000 0.13958 0.13962 4.30671 R3 2.05414 -0.00001 0.00000 -0.00172 -0.00172 2.05243 R4 2.05389 -0.00001 0.00000 -0.00140 -0.00140 2.05249 R5 2.63332 -0.00004 0.00000 -0.01869 -0.01869 2.61462 R6 2.06192 0.00000 0.00000 0.00040 0.00040 2.06232 R7 4.16440 0.00002 0.00000 0.24370 0.24365 4.40805 R8 2.05414 0.00000 0.00000 -0.00169 -0.00169 2.05244 R9 2.05389 -0.00001 0.00000 -0.00178 -0.00178 2.05212 R10 2.63332 -0.00004 0.00000 -0.01869 -0.01869 2.61462 R11 2.05389 -0.00001 0.00000 -0.00178 -0.00178 2.05212 R12 2.05414 0.00000 0.00000 -0.00169 -0.00169 2.05244 R13 2.63292 -0.00006 0.00000 -0.00165 -0.00164 2.63128 R14 2.06192 0.00000 0.00000 0.00040 0.00040 2.06232 R15 2.05389 -0.00001 0.00000 -0.00140 -0.00140 2.05249 R16 2.05414 -0.00001 0.00000 -0.00172 -0.00172 2.05243 A1 1.80680 -0.00002 0.00000 -0.01855 -0.01814 1.78866 A2 2.08952 0.00000 0.00000 0.00586 0.00556 2.09508 A3 2.07569 0.00000 0.00000 0.00610 0.00559 2.08128 A4 1.77942 0.00002 0.00000 -0.00234 -0.00244 1.77698 A5 1.58018 0.00000 0.00000 -0.02104 -0.02116 1.55902 A6 1.99686 0.00000 0.00000 0.00979 0.00957 2.00643 A7 2.13321 0.00006 0.00000 0.02387 0.02334 2.15655 A8 2.04448 -0.00001 0.00000 0.00024 -0.00043 2.04405 A9 2.04469 -0.00004 0.00000 -0.00315 -0.00388 2.04081 A10 1.80729 -0.00001 0.00000 -0.03732 -0.03704 1.77026 A11 2.08945 -0.00001 0.00000 0.01319 0.01226 2.10170 A12 2.07534 0.00000 0.00000 0.01592 0.01418 2.08952 A13 1.77967 0.00001 0.00000 -0.00476 -0.00468 1.77499 A14 1.58026 0.00002 0.00000 -0.03721 -0.03695 1.54332 A15 1.99684 0.00000 0.00000 0.01200 0.01109 2.00793 A16 1.80729 -0.00001 0.00000 -0.03732 -0.03704 1.77026 A17 1.58026 0.00002 0.00000 -0.03721 -0.03695 1.54332 A18 1.77967 0.00001 0.00000 -0.00476 -0.00468 1.77499 A19 2.07534 0.00000 0.00000 0.01592 0.01418 2.08952 A20 2.08945 -0.00001 0.00000 0.01319 0.01226 2.10170 A21 1.99684 0.00000 0.00000 0.01200 0.01109 2.00793 A22 2.13321 0.00006 0.00000 0.02387 0.02334 2.15655 A23 2.04469 -0.00004 0.00000 -0.00315 -0.00388 2.04081 A24 2.04448 -0.00001 0.00000 0.00024 -0.00043 2.04405 A25 1.80680 -0.00002 0.00000 -0.01855 -0.01814 1.78866 A26 1.58018 0.00000 0.00000 -0.02104 -0.02116 1.55902 A27 1.77942 0.00002 0.00000 -0.00234 -0.00244 1.77698 A28 2.07569 0.00000 0.00000 0.00610 0.00559 2.08128 A29 2.08952 0.00000 0.00000 0.00586 0.00556 2.09508 A30 1.99686 0.00000 0.00000 0.00979 0.00957 2.00643 D1 1.11916 0.00000 0.00000 0.05051 0.05057 1.16972 D2 -1.64414 -0.00002 0.00000 -0.01112 -0.01124 -1.65538 D3 3.08253 0.00000 0.00000 0.03718 0.03724 3.11978 D4 0.31923 -0.00001 0.00000 -0.02446 -0.02456 0.29467 D5 -0.59608 0.00002 0.00000 0.08453 0.08463 -0.51144 D6 2.92381 0.00000 0.00000 0.02289 0.02283 2.94664 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09414 0.00000 0.00000 0.00239 0.00222 -2.09192 D9 2.17989 0.00000 0.00000 -0.00241 -0.00245 2.17743 D10 -2.17989 0.00000 0.00000 0.00241 0.00245 -2.17743 D11 2.00915 0.00000 0.00000 0.00480 0.00468 2.01383 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09414 0.00000 0.00000 -0.00239 -0.00222 2.09192 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00915 0.00000 0.00000 -0.00480 -0.00468 -2.01383 D16 -1.11940 -0.00001 0.00000 -0.04119 -0.04125 -1.16065 D17 -3.08340 -0.00001 0.00000 -0.01499 -0.01480 -3.09820 D18 0.59611 0.00001 0.00000 -0.10235 -0.10274 0.49337 D19 1.64386 0.00002 0.00000 0.02114 0.02114 1.66500 D20 -0.32014 0.00001 0.00000 0.04734 0.04759 -0.27255 D21 -2.92382 0.00004 0.00000 -0.04002 -0.04036 -2.96417 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09388 0.00000 0.00000 0.00040 0.00102 2.09490 D24 -2.18012 0.00001 0.00000 0.00334 0.00358 -2.17654 D25 2.18012 -0.00001 0.00000 -0.00334 -0.00358 2.17654 D26 -2.00919 0.00000 0.00000 -0.00294 -0.00256 -2.01175 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09388 0.00000 0.00000 -0.00040 -0.00102 -2.09490 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00919 0.00000 0.00000 0.00294 0.00256 2.01175 D31 1.11940 0.00001 0.00000 0.04119 0.04125 1.16065 D32 -1.64386 -0.00002 0.00000 -0.02114 -0.02114 -1.66500 D33 -0.59611 -0.00001 0.00000 0.10235 0.10274 -0.49337 D34 2.92382 -0.00004 0.00000 0.04002 0.04036 2.96417 D35 3.08340 0.00001 0.00000 0.01499 0.01480 3.09820 D36 0.32014 -0.00001 0.00000 -0.04734 -0.04759 0.27255 D37 -1.11916 0.00000 0.00000 -0.05051 -0.05057 -1.16972 D38 0.59608 -0.00002 0.00000 -0.08453 -0.08463 0.51144 D39 -3.08253 0.00000 0.00000 -0.03718 -0.03724 -3.11978 D40 1.64414 0.00002 0.00000 0.01112 0.01124 1.65538 D41 -2.92381 0.00000 0.00000 -0.02289 -0.02283 -2.94664 D42 -0.31923 0.00001 0.00000 0.02446 0.02456 -0.29467 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.121827 0.001800 NO RMS Displacement 0.030408 0.001200 NO Predicted change in Energy=-7.179677D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178010 1.223912 1.139505 2 6 0 -0.412100 -0.000837 1.440468 3 6 0 0.177744 -1.222013 1.166320 4 6 0 0.177744 -1.222013 -1.166320 5 6 0 -0.412100 -0.000837 -1.440468 6 6 0 0.178010 1.223912 -1.139505 7 1 0 -0.345750 2.149030 1.361857 8 1 0 -1.487181 -0.002240 1.628108 9 1 0 -1.487181 -0.002240 -1.628108 10 1 0 1.261243 1.302178 -1.126715 11 1 0 -0.345750 2.149030 -1.361857 12 1 0 1.261243 1.302178 1.126715 13 1 0 -0.346163 -2.147563 1.386554 14 1 0 1.260286 -1.302412 1.136485 15 1 0 1.260286 -1.302412 -1.136485 16 1 0 -0.346163 -2.147563 -1.386554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392415 0.000000 3 C 2.446072 1.383598 0.000000 4 C 3.361455 2.938457 2.332640 0.000000 5 C 2.916249 2.880937 2.938457 1.383598 0.000000 6 C 2.279011 2.916249 3.361455 2.446072 1.392415 7 H 1.086097 2.152327 3.417047 4.246134 3.532614 8 H 2.124863 1.091334 2.114964 3.473997 3.251456 9 H 3.454851 3.251456 3.473997 2.114964 1.091334 10 H 2.513021 3.329918 3.578201 2.747195 2.143914 11 H 2.717900 3.532614 4.246134 3.417047 2.152327 12 H 1.086133 2.143914 2.747195 3.578201 3.329918 13 H 3.420912 2.148415 1.086105 2.765554 3.550329 14 H 2.748390 2.140882 1.085933 2.545835 3.336415 15 H 3.568441 3.336415 2.545835 1.085933 2.140882 16 H 4.245301 3.550329 2.765554 1.086105 2.148415 6 7 8 9 10 6 C 0.000000 7 H 2.717900 0.000000 8 H 3.454851 2.449840 0.000000 9 H 2.124863 3.856257 3.256216 0.000000 10 H 1.086133 3.081002 4.104192 3.083300 0.000000 11 H 1.086097 2.723715 3.856257 2.449840 1.831632 12 H 2.513021 1.831632 3.083300 4.104192 2.253429 13 H 4.245301 4.296664 2.441861 3.872018 4.560810 14 H 3.568441 3.813475 3.079077 4.108771 3.450502 15 H 2.748390 4.553407 4.108771 3.079077 2.604609 16 H 3.420912 5.100438 3.872018 2.441861 3.814707 11 12 13 14 15 11 H 0.000000 12 H 3.081002 0.000000 13 H 5.100438 3.814707 0.000000 14 H 4.553407 2.604609 1.832346 0.000000 15 H 3.813475 3.450502 3.108164 2.272971 0.000000 16 H 4.296664 4.560810 2.773107 3.108164 1.832346 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370960 -1.179576 1.139505 2 6 0 0.370960 0.179924 1.440468 3 6 0 -0.690489 1.024030 1.166320 4 6 0 -0.690489 1.024030 -1.166320 5 6 0 0.370960 0.179924 -1.440468 6 6 0 0.370960 -1.179576 -1.139505 7 1 0 1.244365 -1.785653 1.361857 8 1 0 1.338872 0.647842 1.628108 9 1 0 1.338872 0.647842 -1.628108 10 1 0 -0.570934 -1.720277 -1.126715 11 1 0 1.244365 -1.785653 -1.361857 12 1 0 -0.570934 -1.720277 1.126715 13 1 0 -0.620258 2.085251 1.386554 14 1 0 -1.700630 0.626568 1.136485 15 1 0 -1.700630 0.626568 -1.136485 16 1 0 -0.620258 2.085251 -1.386554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4265322 3.3994331 2.2072721 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2205216155 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Two\Section g(boat)\Molecule template from E\BoatTS_Twomoleculesetup_properconformer_firsttrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974900 0.000000 0.000000 -0.222643 Ang= -25.73 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542550075 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0103 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 6 0.001162350 0.000861975 -0.006112995 2 6 -0.002930310 -0.000522225 0.001556697 3 6 0.001576731 -0.000993710 -0.000705786 4 6 0.001576731 -0.000993710 0.000705786 5 6 -0.002930310 -0.000522225 -0.001556697 6 6 0.001162350 0.000861975 0.006112995 7 1 -0.000105176 0.000159453 -0.000258963 8 1 0.000078111 0.000377041 0.000157029 9 1 0.000078111 0.000377041 -0.000157029 10 1 0.000215828 0.000189279 -0.000716490 11 1 -0.000105176 0.000159453 0.000258963 12 1 0.000215828 0.000189279 0.000716490 13 1 -0.000312769 -0.000045888 -0.000505781 14 1 0.000315234 -0.000025925 -0.000363190 15 1 0.000315234 -0.000025925 0.000363190 16 1 -0.000312769 -0.000045888 0.000505781 ------------------------------------------------------------------- Cartesian Forces: Max 0.006112995 RMS 0.001529939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004458909 RMS 0.000709508 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04626 0.00247 0.00748 0.00785 0.01300 Eigenvalues --- 0.02100 0.02538 0.02933 0.03278 0.03331 Eigenvalues --- 0.03969 0.04141 0.04419 0.05110 0.05417 Eigenvalues --- 0.05472 0.05564 0.05659 0.06163 0.06214 Eigenvalues --- 0.06762 0.07245 0.07920 0.11000 0.11030 Eigenvalues --- 0.12241 0.13644 0.19428 0.37748 0.37844 Eigenvalues --- 0.38208 0.38331 0.38589 0.38774 0.38814 Eigenvalues --- 0.38879 0.38885 0.38896 0.40941 0.46142 Eigenvalues --- 0.46437 0.54736 Eigenvectors required to have negative eigenvalues: R2 R7 D6 D41 D38 1 -0.60978 0.51693 -0.12887 0.12887 0.12355 D5 D33 D18 D34 D21 1 -0.12355 0.11862 -0.11862 0.11772 -0.11772 RFO step: Lambda0=2.148646827D-04 Lambda=-1.11910519D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02511638 RMS(Int)= 0.00160664 Iteration 2 RMS(Cart)= 0.00204883 RMS(Int)= 0.00031010 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00031009 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031009 ClnCor: largest displacement from symmetrization is 3.59D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63128 0.00186 0.00000 0.00087 0.00088 2.63216 R2 4.30671 -0.00446 0.00000 -0.11669 -0.11667 4.19004 R3 2.05243 0.00013 0.00000 0.00146 0.00146 2.05389 R4 2.05249 0.00022 0.00000 0.00116 0.00116 2.05366 R5 2.61462 0.00172 0.00000 0.01725 0.01725 2.63187 R6 2.06232 -0.00005 0.00000 -0.00046 -0.00046 2.06186 R7 4.40805 -0.00106 0.00000 -0.21446 -0.21448 4.19357 R8 2.05244 0.00009 0.00000 0.00146 0.00146 2.05390 R9 2.05212 0.00033 0.00000 0.00156 0.00156 2.05368 R10 2.61462 0.00172 0.00000 0.01725 0.01725 2.63187 R11 2.05212 0.00033 0.00000 0.00156 0.00156 2.05368 R12 2.05244 0.00009 0.00000 0.00146 0.00146 2.05390 R13 2.63128 0.00186 0.00000 0.00087 0.00088 2.63216 R14 2.06232 -0.00005 0.00000 -0.00046 -0.00046 2.06186 R15 2.05249 0.00022 0.00000 0.00116 0.00116 2.05366 R16 2.05243 0.00013 0.00000 0.00146 0.00146 2.05389 A1 1.78866 0.00060 0.00000 0.01419 0.01451 1.80317 A2 2.09508 -0.00005 0.00000 -0.00396 -0.00415 2.09092 A3 2.08128 -0.00008 0.00000 -0.00393 -0.00425 2.07703 A4 1.77698 -0.00057 0.00000 0.00113 0.00104 1.77802 A5 1.55902 0.00036 0.00000 0.01727 0.01716 1.57618 A6 2.00643 -0.00006 0.00000 -0.00755 -0.00768 1.99875 A7 2.15655 -0.00137 0.00000 -0.02054 -0.02087 2.13568 A8 2.04405 0.00029 0.00000 0.00144 0.00097 2.04502 A9 2.04081 0.00102 0.00000 0.00481 0.00428 2.04508 A10 1.77026 -0.00003 0.00000 0.03204 0.03225 1.80250 A11 2.10170 0.00001 0.00000 -0.01005 -0.01073 2.09097 A12 2.08952 0.00013 0.00000 -0.01100 -0.01230 2.07722 A13 1.77499 -0.00029 0.00000 0.00344 0.00347 1.77846 A14 1.54332 -0.00019 0.00000 0.03237 0.03253 1.57585 A15 2.00793 0.00008 0.00000 -0.00845 -0.00912 1.99881 A16 1.77026 -0.00003 0.00000 0.03204 0.03225 1.80250 A17 1.54332 -0.00019 0.00000 0.03237 0.03253 1.57585 A18 1.77499 -0.00029 0.00000 0.00344 0.00347 1.77846 A19 2.08952 0.00013 0.00000 -0.01100 -0.01230 2.07722 A20 2.10170 0.00001 0.00000 -0.01005 -0.01073 2.09097 A21 2.00793 0.00008 0.00000 -0.00845 -0.00912 1.99881 A22 2.15655 -0.00137 0.00000 -0.02054 -0.02087 2.13568 A23 2.04081 0.00102 0.00000 0.00481 0.00428 2.04508 A24 2.04405 0.00029 0.00000 0.00144 0.00097 2.04502 A25 1.78866 0.00060 0.00000 0.01419 0.01451 1.80317 A26 1.55902 0.00036 0.00000 0.01727 0.01716 1.57618 A27 1.77698 -0.00057 0.00000 0.00113 0.00104 1.77802 A28 2.08128 -0.00008 0.00000 -0.00393 -0.00425 2.07703 A29 2.09508 -0.00005 0.00000 -0.00396 -0.00415 2.09092 A30 2.00643 -0.00006 0.00000 -0.00755 -0.00768 1.99875 D1 1.16972 0.00027 0.00000 -0.04276 -0.04272 1.12701 D2 -1.65538 0.00029 0.00000 0.00879 0.00869 -1.64669 D3 3.11978 -0.00003 0.00000 -0.03313 -0.03306 3.08671 D4 0.29467 -0.00002 0.00000 0.01842 0.01835 0.31302 D5 -0.51144 -0.00049 0.00000 -0.07038 -0.07031 -0.58175 D6 2.94664 -0.00048 0.00000 -0.01883 -0.01890 2.92773 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09192 -0.00008 0.00000 -0.00185 -0.00196 -2.09388 D9 2.17743 -0.00005 0.00000 0.00189 0.00186 2.17929 D10 -2.17743 0.00005 0.00000 -0.00189 -0.00186 -2.17929 D11 2.01383 -0.00003 0.00000 -0.00374 -0.00382 2.01001 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09192 0.00008 0.00000 0.00185 0.00196 2.09388 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01383 0.00003 0.00000 0.00374 0.00382 -2.01001 D16 -1.16065 0.00006 0.00000 0.03403 0.03397 -1.12668 D17 -3.09820 0.00044 0.00000 0.01157 0.01171 -3.08649 D18 0.49337 -0.00015 0.00000 0.08832 0.08799 0.58136 D19 1.66500 -0.00008 0.00000 -0.01798 -0.01799 1.64701 D20 -0.27255 0.00030 0.00000 -0.04045 -0.04025 -0.31280 D21 -2.96417 -0.00029 0.00000 0.03631 0.03603 -2.92814 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09490 0.00009 0.00000 -0.00149 -0.00100 2.09390 D24 -2.17654 0.00011 0.00000 -0.00291 -0.00272 -2.17926 D25 2.17654 -0.00011 0.00000 0.00291 0.00272 2.17926 D26 -2.01175 -0.00002 0.00000 0.00142 0.00172 -2.01003 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09490 -0.00009 0.00000 0.00149 0.00100 -2.09390 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01175 0.00002 0.00000 -0.00142 -0.00172 2.01003 D31 1.16065 -0.00006 0.00000 -0.03403 -0.03397 1.12668 D32 -1.66500 0.00008 0.00000 0.01798 0.01799 -1.64701 D33 -0.49337 0.00015 0.00000 -0.08832 -0.08799 -0.58136 D34 2.96417 0.00029 0.00000 -0.03631 -0.03603 2.92814 D35 3.09820 -0.00044 0.00000 -0.01157 -0.01171 3.08649 D36 0.27255 -0.00030 0.00000 0.04045 0.04025 0.31280 D37 -1.16972 -0.00027 0.00000 0.04276 0.04272 -1.12701 D38 0.51144 0.00049 0.00000 0.07038 0.07031 0.58175 D39 -3.11978 0.00003 0.00000 0.03313 0.03306 -3.08671 D40 1.65538 -0.00029 0.00000 -0.00879 -0.00869 1.64669 D41 -2.94664 0.00048 0.00000 0.01883 0.01890 -2.92773 D42 -0.29467 0.00002 0.00000 -0.01842 -0.01835 -0.31302 Item Value Threshold Converged? Maximum Force 0.004459 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.107242 0.001800 NO RMS Displacement 0.026702 0.001200 NO Predicted change in Energy=-5.101229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176881 1.220307 1.108637 2 6 0 -0.413086 -0.000008 1.429396 3 6 0 0.176997 -1.220333 1.109570 4 6 0 0.176997 -1.220333 -1.109570 5 6 0 -0.413086 -0.000008 -1.429396 6 6 0 0.176881 1.220307 -1.108637 7 1 0 -0.344185 2.147546 1.332253 8 1 0 -1.488143 0.000015 1.615756 9 1 0 -1.488143 0.000015 -1.615756 10 1 0 1.260738 1.299312 -1.114488 11 1 0 -0.344185 2.147546 -1.332253 12 1 0 1.260738 1.299312 1.114488 13 1 0 -0.343987 -2.147514 1.333657 14 1 0 1.260873 -1.299272 1.115065 15 1 0 1.260873 -1.299272 -1.115065 16 1 0 -0.343987 -2.147514 -1.333657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392880 0.000000 3 C 2.440640 1.392724 0.000000 4 C 3.298055 2.878149 2.219141 0.000000 5 C 2.877298 2.858793 2.878149 1.392724 0.000000 6 C 2.217274 2.877298 3.298055 2.440640 1.392880 7 H 1.086870 2.150853 3.415234 4.192462 3.499063 8 H 2.125697 1.091091 2.125598 3.418968 3.229350 9 H 3.418148 3.229350 3.418968 2.125598 1.091091 10 H 2.474525 3.310780 3.531224 2.742832 2.142215 11 H 2.662560 3.499063 4.192462 3.415234 2.150853 12 H 1.086749 2.142215 2.742832 3.531224 3.310780 13 H 3.415282 2.150749 1.086878 2.664667 3.500146 14 H 2.742874 2.142202 1.086760 2.475888 3.311270 15 H 3.531029 3.311270 2.475888 1.086760 2.142202 16 H 4.192650 3.500146 2.664667 1.086878 2.150749 6 7 8 9 10 6 C 0.000000 7 H 2.662560 0.000000 8 H 3.418148 2.449674 0.000000 9 H 2.125697 3.822472 3.231512 0.000000 10 H 1.086749 3.046608 4.086411 3.081524 0.000000 11 H 1.086870 2.664507 3.822472 2.449674 1.828305 12 H 2.474525 1.828305 3.081524 4.086411 2.228976 13 H 4.192650 4.295060 2.449602 3.823612 4.522075 14 H 3.531029 3.808403 3.081546 4.086884 3.423967 15 H 2.742874 4.521740 4.086884 3.081546 2.598584 16 H 3.415282 5.055157 3.823612 2.449602 3.808383 11 12 13 14 15 11 H 0.000000 12 H 3.046608 0.000000 13 H 5.055157 3.808383 0.000000 14 H 4.521740 2.598584 1.828352 0.000000 15 H 3.808403 3.423967 3.048168 2.230131 0.000000 16 H 4.295060 4.522075 2.667314 3.048168 1.828352 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690861 -1.021426 1.108637 2 6 0 0.371502 -0.179635 1.429396 3 6 0 0.371502 1.175869 1.109570 4 6 0 0.371502 1.175869 -1.109570 5 6 0 0.371502 -0.179635 -1.429396 6 6 0 -0.690861 -1.021426 -1.108637 7 1 0 -0.625409 -2.083028 1.332253 8 1 0 1.339339 -0.647654 1.615756 9 1 0 1.339339 -0.647654 -1.615756 10 1 0 -1.701023 -0.620724 -1.114488 11 1 0 -0.625409 -2.083028 -1.332253 12 1 0 -1.701023 -0.620724 1.114488 13 1 0 1.244154 1.783789 1.333657 14 1 0 -0.569919 1.718772 1.115065 15 1 0 -0.569919 1.718772 -1.115065 16 1 0 1.244154 1.783789 -1.333657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4401947 3.5475831 2.2724466 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9207628475 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Two\Section g(boat)\Molecule template from E\BoatTS_Twomoleculesetup_properconformer_firsttrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.900572 0.000000 0.000000 0.434707 Ang= 51.53 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543066921 A.U. after 13 cycles NFock= 13 Conv=0.17D-08 -V/T= 2.0102 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 6 -0.000027486 -0.000011658 -0.000519924 2 6 0.000063078 -0.000054880 0.000303140 3 6 -0.000046038 0.000091733 -0.000433988 4 6 -0.000046038 0.000091733 0.000433988 5 6 0.000063078 -0.000054880 -0.000303140 6 6 -0.000027486 -0.000011658 0.000519924 7 1 -0.000002876 0.000007012 -0.000005856 8 1 0.000002165 -0.000020446 -0.000035969 9 1 0.000002165 -0.000020446 0.000035969 10 1 0.000007623 0.000015481 -0.000052930 11 1 -0.000002876 0.000007012 0.000005856 12 1 0.000007623 0.000015481 0.000052930 13 1 -0.000000080 -0.000010596 -0.000038016 14 1 0.000003615 -0.000016647 0.000052042 15 1 0.000003615 -0.000016647 -0.000052042 16 1 -0.000000080 -0.000010596 0.000038016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519924 RMS 0.000155247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321122 RMS 0.000054618 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04537 0.00248 0.00748 0.00757 0.01300 Eigenvalues --- 0.02083 0.02540 0.02922 0.03260 0.03332 Eigenvalues --- 0.03972 0.04143 0.04422 0.05111 0.05418 Eigenvalues --- 0.05509 0.05567 0.05662 0.06152 0.06211 Eigenvalues --- 0.06874 0.07250 0.08037 0.11014 0.11050 Eigenvalues --- 0.12263 0.13664 0.19423 0.37748 0.37805 Eigenvalues --- 0.38208 0.38332 0.38589 0.38709 0.38814 Eigenvalues --- 0.38878 0.38885 0.38896 0.40939 0.46158 Eigenvalues --- 0.46443 0.54650 Eigenvectors required to have negative eigenvalues: R2 R7 D6 D41 D38 1 0.60304 -0.52668 0.13190 -0.13190 -0.12870 D5 D34 D21 D18 D33 1 0.12870 -0.11191 0.11191 0.10985 -0.10985 RFO step: Lambda0=9.371070341D-08 Lambda=-2.61076618D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00426843 RMS(Int)= 0.00001543 Iteration 2 RMS(Cart)= 0.00001422 RMS(Int)= 0.00000902 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000902 ClnCor: largest displacement from symmetrization is 2.34D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63216 0.00004 0.00000 0.00080 0.00080 2.63297 R2 4.19004 -0.00032 0.00000 -0.02525 -0.02525 4.16479 R3 2.05389 0.00000 0.00000 0.00026 0.00026 2.05415 R4 2.05366 0.00001 0.00000 0.00024 0.00024 2.05390 R5 2.63187 -0.00005 0.00000 0.00126 0.00126 2.63312 R6 2.06186 -0.00001 0.00000 0.00004 0.00004 2.06190 R7 4.19357 -0.00030 0.00000 -0.03127 -0.03127 4.16229 R8 2.05390 0.00000 0.00000 0.00024 0.00024 2.05414 R9 2.05368 0.00000 0.00000 0.00020 0.00020 2.05388 R10 2.63187 -0.00005 0.00000 0.00126 0.00126 2.63312 R11 2.05368 0.00000 0.00000 0.00020 0.00020 2.05388 R12 2.05390 0.00000 0.00000 0.00024 0.00024 2.05414 R13 2.63216 0.00004 0.00000 0.00080 0.00080 2.63297 R14 2.06186 -0.00001 0.00000 0.00004 0.00004 2.06190 R15 2.05366 0.00001 0.00000 0.00024 0.00024 2.05390 R16 2.05389 0.00000 0.00000 0.00026 0.00026 2.05415 A1 1.80317 0.00003 0.00000 0.00381 0.00382 1.80698 A2 2.09092 0.00000 0.00000 -0.00134 -0.00136 2.08957 A3 2.07703 -0.00001 0.00000 -0.00152 -0.00154 2.07549 A4 1.77802 -0.00001 0.00000 0.00159 0.00159 1.77961 A5 1.57618 0.00002 0.00000 0.00385 0.00385 1.58003 A6 1.99875 -0.00001 0.00000 -0.00185 -0.00187 1.99689 A7 2.13568 -0.00006 0.00000 -0.00260 -0.00262 2.13307 A8 2.04502 0.00003 0.00000 -0.00025 -0.00027 2.04475 A9 2.04508 0.00000 0.00000 -0.00062 -0.00064 2.04444 A10 1.80250 0.00004 0.00000 0.00495 0.00495 1.80746 A11 2.09097 0.00000 0.00000 -0.00147 -0.00149 2.08949 A12 2.07722 0.00000 0.00000 -0.00167 -0.00170 2.07552 A13 1.77846 -0.00003 0.00000 0.00042 0.00042 1.77888 A14 1.57585 0.00001 0.00000 0.00474 0.00474 1.58059 A15 1.99881 -0.00001 0.00000 -0.00201 -0.00203 1.99678 A16 1.80250 0.00004 0.00000 0.00495 0.00495 1.80746 A17 1.57585 0.00001 0.00000 0.00474 0.00474 1.58059 A18 1.77846 -0.00003 0.00000 0.00042 0.00042 1.77888 A19 2.07722 0.00000 0.00000 -0.00167 -0.00170 2.07552 A20 2.09097 0.00000 0.00000 -0.00147 -0.00149 2.08949 A21 1.99881 -0.00001 0.00000 -0.00201 -0.00203 1.99678 A22 2.13568 -0.00006 0.00000 -0.00260 -0.00262 2.13307 A23 2.04508 0.00000 0.00000 -0.00062 -0.00064 2.04444 A24 2.04502 0.00003 0.00000 -0.00025 -0.00027 2.04475 A25 1.80317 0.00003 0.00000 0.00381 0.00382 1.80698 A26 1.57618 0.00002 0.00000 0.00385 0.00385 1.58003 A27 1.77802 -0.00001 0.00000 0.00159 0.00159 1.77961 A28 2.07703 -0.00001 0.00000 -0.00152 -0.00154 2.07549 A29 2.09092 0.00000 0.00000 -0.00134 -0.00136 2.08957 A30 1.99875 -0.00001 0.00000 -0.00185 -0.00187 1.99689 D1 1.12701 -0.00004 0.00000 -0.00813 -0.00813 1.11888 D2 -1.64669 0.00003 0.00000 0.00268 0.00268 -1.64401 D3 3.08671 -0.00003 0.00000 -0.00407 -0.00407 3.08264 D4 0.31302 0.00003 0.00000 0.00674 0.00673 0.31975 D5 -0.58175 -0.00007 0.00000 -0.01447 -0.01447 -0.59622 D6 2.92773 -0.00001 0.00000 -0.00367 -0.00366 2.92407 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09388 0.00000 0.00000 -0.00003 -0.00004 -2.09392 D9 2.17929 0.00000 0.00000 0.00080 0.00080 2.18010 D10 -2.17929 0.00000 0.00000 -0.00080 -0.00080 -2.18010 D11 2.01001 0.00000 0.00000 -0.00083 -0.00084 2.00917 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09388 0.00000 0.00000 0.00003 0.00004 2.09392 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01001 0.00000 0.00000 0.00083 0.00084 -2.00917 D16 -1.12668 0.00004 0.00000 0.00756 0.00756 -1.11911 D17 -3.08649 0.00005 0.00000 0.00422 0.00422 -3.08227 D18 0.58136 0.00007 0.00000 0.01559 0.01558 0.59694 D19 1.64701 -0.00002 0.00000 -0.00317 -0.00317 1.64384 D20 -0.31280 -0.00001 0.00000 -0.00652 -0.00651 -0.31931 D21 -2.92814 0.00001 0.00000 0.00485 0.00485 -2.92329 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09390 0.00000 0.00000 0.00028 0.00029 2.09418 D24 -2.17926 0.00000 0.00000 -0.00063 -0.00063 -2.17989 D25 2.17926 0.00000 0.00000 0.00063 0.00063 2.17989 D26 -2.01003 0.00001 0.00000 0.00091 0.00092 -2.00911 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09390 0.00000 0.00000 -0.00028 -0.00029 -2.09418 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01003 -0.00001 0.00000 -0.00091 -0.00092 2.00911 D31 1.12668 -0.00004 0.00000 -0.00756 -0.00756 1.11911 D32 -1.64701 0.00002 0.00000 0.00317 0.00317 -1.64384 D33 -0.58136 -0.00007 0.00000 -0.01559 -0.01558 -0.59694 D34 2.92814 -0.00001 0.00000 -0.00485 -0.00485 2.92329 D35 3.08649 -0.00005 0.00000 -0.00422 -0.00422 3.08227 D36 0.31280 0.00001 0.00000 0.00652 0.00651 0.31931 D37 -1.12701 0.00004 0.00000 0.00813 0.00813 -1.11888 D38 0.58175 0.00007 0.00000 0.01447 0.01447 0.59622 D39 -3.08671 0.00003 0.00000 0.00407 0.00407 -3.08264 D40 1.64669 -0.00003 0.00000 -0.00268 -0.00268 1.64401 D41 -2.92773 0.00001 0.00000 0.00367 0.00366 -2.92407 D42 -0.31302 -0.00003 0.00000 -0.00674 -0.00673 -0.31975 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.015637 0.001800 NO RMS Displacement 0.004269 0.001200 NO Predicted change in Energy=-1.305062D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176561 1.220007 1.101956 2 6 0 -0.412185 0.000013 1.427987 3 6 0 0.176701 -1.219830 1.101295 4 6 0 0.176701 -1.219830 -1.101295 5 6 0 -0.412185 0.000013 -1.427987 6 6 0 0.176561 1.220007 -1.101956 7 1 0 -0.344308 2.147101 1.327292 8 1 0 -1.487399 -0.000252 1.613563 9 1 0 -1.487399 -0.000252 -1.613563 10 1 0 1.260455 1.299825 -1.111994 11 1 0 -0.344308 2.147101 -1.327292 12 1 0 1.260455 1.299825 1.111994 13 1 0 -0.344306 -2.147030 1.325857 14 1 0 1.260570 -1.299779 1.111939 15 1 0 1.260570 -1.299779 -1.111939 16 1 0 -0.344306 -2.147030 -1.325857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393306 0.000000 3 C 2.439837 1.393389 0.000000 4 C 3.287418 2.869159 2.202591 0.000000 5 C 2.869776 2.855973 2.869159 1.393389 0.000000 6 C 2.203912 2.869776 3.287418 2.439837 1.393306 7 H 1.087007 2.150519 3.414491 4.183983 3.493730 8 H 2.125920 1.091112 2.125799 3.409847 3.226005 9 H 3.410548 3.226005 3.409847 2.125799 1.091112 10 H 2.466328 3.307376 3.524462 2.742863 2.141749 11 H 2.651802 3.493730 4.183983 3.414491 2.150519 12 H 1.086876 2.141749 2.742863 3.524462 3.307376 13 H 3.414435 2.150542 1.087003 2.649946 3.492572 14 H 2.743082 2.141835 1.086866 2.465678 3.307385 15 H 3.525015 3.307385 2.465678 1.086866 2.141835 16 H 4.183600 3.492572 2.649946 1.087003 2.150542 6 7 8 9 10 6 C 0.000000 7 H 2.651802 0.000000 8 H 3.410548 2.449436 0.000000 9 H 2.125920 3.816597 3.227126 0.000000 10 H 1.086876 3.040272 4.082838 3.080987 0.000000 11 H 1.087007 2.654584 3.816597 2.449436 1.827429 12 H 2.466328 1.827429 3.080987 4.082838 2.223987 13 H 4.183600 4.294131 2.449100 3.815168 4.516545 14 H 3.525015 3.808280 3.080866 4.082704 3.421084 15 H 2.743082 4.517352 4.082704 3.080866 2.599604 16 H 3.414435 5.047649 3.815168 2.449100 3.808123 11 12 13 14 15 11 H 0.000000 12 H 3.040272 0.000000 13 H 5.047649 3.808123 0.000000 14 H 4.517352 2.599604 1.827354 0.000000 15 H 3.808280 3.421084 3.039129 2.223878 0.000000 16 H 4.294131 4.516545 2.651714 3.039129 1.827354 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370873 -1.175614 1.101956 2 6 0 0.370873 0.179010 1.427987 3 6 0 -0.689655 1.021676 1.101295 4 6 0 -0.689655 1.021676 -1.101295 5 6 0 0.370873 0.179010 -1.427987 6 6 0 0.370873 -1.175614 -1.101956 7 1 0 1.242908 -1.784188 1.327292 8 1 0 1.339110 0.646559 1.613563 9 1 0 1.339110 0.646559 -1.613563 10 1 0 -0.570607 -1.718581 -1.111994 11 1 0 1.242908 -1.784188 -1.327292 12 1 0 -0.570607 -1.718581 1.111994 13 1 0 -0.623407 2.083166 1.325857 14 1 0 -1.700550 0.622609 1.111939 15 1 0 -1.700550 0.622609 -1.111939 16 1 0 -0.623407 2.083166 -1.325857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4432986 3.5733665 2.2832042 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2259107683 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Two\Section g(boat)\Molecule template from E\BoatTS_Twomoleculesetup_properconformer_firsttrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.900442 0.000000 0.000000 -0.434975 Ang= -51.57 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.543078808 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0102 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 6 0.000002608 0.000000333 0.000015064 2 6 -0.000025745 0.000036702 0.000080380 3 6 0.000017050 -0.000095456 -0.000012417 4 6 0.000017050 -0.000095456 0.000012417 5 6 -0.000025745 0.000036702 -0.000080380 6 6 0.000002608 0.000000333 -0.000015064 7 1 0.000007592 -0.000004047 0.000006269 8 1 -0.000001796 0.000037445 -0.000002981 9 1 -0.000001796 0.000037445 0.000002981 10 1 -0.000007559 0.000009077 -0.000040421 11 1 0.000007592 -0.000004047 -0.000006269 12 1 -0.000007559 0.000009077 0.000040421 13 1 0.000007367 0.000010106 0.000046118 14 1 0.000000483 0.000005840 0.000006688 15 1 0.000000483 0.000005840 -0.000006688 16 1 0.000007367 0.000010106 -0.000046118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095456 RMS 0.000031573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097988 RMS 0.000023766 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04742 0.00248 0.00748 0.00787 0.01300 Eigenvalues --- 0.01690 0.02540 0.03183 0.03332 0.03891 Eigenvalues --- 0.03972 0.04143 0.04422 0.05194 0.05418 Eigenvalues --- 0.05477 0.05567 0.05662 0.05806 0.06203 Eigenvalues --- 0.06913 0.07247 0.08022 0.11014 0.11050 Eigenvalues --- 0.12415 0.13664 0.19552 0.37748 0.37755 Eigenvalues --- 0.38208 0.38332 0.38586 0.38655 0.38814 Eigenvalues --- 0.38878 0.38885 0.38901 0.40922 0.46159 Eigenvalues --- 0.46443 0.54979 Eigenvectors required to have negative eigenvalues: R2 R7 D17 D35 D20 1 -0.59623 0.51872 0.15180 -0.15180 0.14031 D36 D42 D4 D3 D39 1 -0.14031 -0.12423 0.12423 0.11492 -0.11492 RFO step: Lambda0=7.308675970D-09 Lambda=-5.92551514D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063044 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.42D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63297 0.00001 0.00000 0.00001 0.00001 2.63298 R2 4.16479 0.00008 0.00000 0.00193 0.00193 4.16672 R3 2.05415 0.00000 0.00000 -0.00001 -0.00001 2.05413 R4 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05388 R5 2.63312 0.00010 0.00000 0.00003 0.00003 2.63315 R6 2.06190 0.00000 0.00000 0.00002 0.00002 2.06192 R7 4.16229 0.00010 0.00000 0.00310 0.00310 4.16539 R8 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 R9 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R10 2.63312 0.00010 0.00000 0.00003 0.00003 2.63315 R11 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R12 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 R13 2.63297 0.00001 0.00000 0.00001 0.00001 2.63298 R14 2.06190 0.00000 0.00000 0.00002 0.00002 2.06192 R15 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05388 R16 2.05415 0.00000 0.00000 -0.00001 -0.00001 2.05413 A1 1.80698 0.00001 0.00000 -0.00010 -0.00010 1.80688 A2 2.08957 -0.00001 0.00000 -0.00010 -0.00010 2.08946 A3 2.07549 0.00000 0.00000 0.00014 0.00014 2.07563 A4 1.77961 0.00000 0.00000 -0.00003 -0.00003 1.77958 A5 1.58003 0.00002 0.00000 0.00016 0.00016 1.58019 A6 1.99689 -0.00001 0.00000 -0.00004 -0.00004 1.99685 A7 2.13307 0.00000 0.00000 0.00031 0.00031 2.13338 A8 2.04475 -0.00003 0.00000 -0.00023 -0.00023 2.04452 A9 2.04444 0.00003 0.00000 0.00016 0.00016 2.04460 A10 1.80746 0.00000 0.00000 -0.00034 -0.00034 1.80712 A11 2.08949 -0.00001 0.00000 -0.00005 -0.00005 2.08944 A12 2.07552 -0.00001 0.00000 -0.00002 -0.00002 2.07550 A13 1.77888 0.00003 0.00000 0.00066 0.00066 1.77954 A14 1.58059 0.00000 0.00000 -0.00034 -0.00034 1.58025 A15 1.99678 0.00000 0.00000 0.00008 0.00008 1.99686 A16 1.80746 0.00000 0.00000 -0.00034 -0.00034 1.80712 A17 1.58059 0.00000 0.00000 -0.00034 -0.00034 1.58025 A18 1.77888 0.00003 0.00000 0.00066 0.00066 1.77954 A19 2.07552 -0.00001 0.00000 -0.00002 -0.00002 2.07550 A20 2.08949 -0.00001 0.00000 -0.00005 -0.00005 2.08944 A21 1.99678 0.00000 0.00000 0.00008 0.00008 1.99686 A22 2.13307 0.00000 0.00000 0.00031 0.00031 2.13338 A23 2.04444 0.00003 0.00000 0.00016 0.00016 2.04460 A24 2.04475 -0.00003 0.00000 -0.00023 -0.00023 2.04452 A25 1.80698 0.00001 0.00000 -0.00010 -0.00010 1.80688 A26 1.58003 0.00002 0.00000 0.00016 0.00016 1.58019 A27 1.77961 0.00000 0.00000 -0.00003 -0.00003 1.77958 A28 2.07549 0.00000 0.00000 0.00014 0.00014 2.07563 A29 2.08957 -0.00001 0.00000 -0.00010 -0.00010 2.08946 A30 1.99689 -0.00001 0.00000 -0.00004 -0.00004 1.99685 D1 1.11888 -0.00001 0.00000 0.00035 0.00035 1.11923 D2 -1.64401 -0.00001 0.00000 -0.00037 -0.00037 -1.64439 D3 3.08264 0.00000 0.00000 0.00018 0.00018 3.08283 D4 0.31975 0.00000 0.00000 -0.00054 -0.00054 0.31921 D5 -0.59622 -0.00003 0.00000 0.00017 0.00017 -0.59605 D6 2.92407 -0.00003 0.00000 -0.00055 -0.00055 2.92352 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09392 0.00000 0.00000 -0.00018 -0.00018 -2.09410 D9 2.18010 0.00000 0.00000 -0.00017 -0.00017 2.17992 D10 -2.18010 0.00000 0.00000 0.00017 0.00017 -2.17992 D11 2.00917 0.00000 0.00000 -0.00001 -0.00001 2.00916 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09392 0.00000 0.00000 0.00018 0.00018 2.09410 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00917 0.00000 0.00000 0.00001 0.00001 -2.00916 D16 -1.11911 0.00001 0.00000 -0.00023 -0.00023 -1.11935 D17 -3.08227 -0.00002 0.00000 -0.00079 -0.00079 -3.08306 D18 0.59694 0.00001 0.00000 -0.00084 -0.00084 0.59610 D19 1.64384 0.00000 0.00000 0.00041 0.00041 1.64425 D20 -0.31931 -0.00004 0.00000 -0.00015 -0.00015 -0.31946 D21 -2.92329 0.00000 0.00000 -0.00020 -0.00020 -2.92349 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09418 -0.00001 0.00000 -0.00016 -0.00016 2.09402 D24 -2.17989 0.00000 0.00000 -0.00009 -0.00009 -2.17998 D25 2.17989 0.00000 0.00000 0.00009 0.00009 2.17998 D26 -2.00911 -0.00001 0.00000 -0.00007 -0.00007 -2.00918 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09418 0.00001 0.00000 0.00016 0.00016 -2.09402 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00911 0.00001 0.00000 0.00007 0.00007 2.00918 D31 1.11911 -0.00001 0.00000 0.00023 0.00023 1.11935 D32 -1.64384 0.00000 0.00000 -0.00041 -0.00041 -1.64425 D33 -0.59694 -0.00001 0.00000 0.00084 0.00084 -0.59610 D34 2.92329 0.00000 0.00000 0.00020 0.00020 2.92349 D35 3.08227 0.00002 0.00000 0.00079 0.00079 3.08306 D36 0.31931 0.00004 0.00000 0.00015 0.00015 0.31946 D37 -1.11888 0.00001 0.00000 -0.00035 -0.00035 -1.11923 D38 0.59622 0.00003 0.00000 -0.00017 -0.00017 0.59605 D39 -3.08264 0.00000 0.00000 -0.00018 -0.00018 -3.08283 D40 1.64401 0.00001 0.00000 0.00037 0.00037 1.64439 D41 -2.92407 0.00003 0.00000 0.00055 0.00055 -2.92352 D42 -0.31975 0.00000 0.00000 0.00054 0.00054 -0.31921 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002871 0.001800 NO RMS Displacement 0.000630 0.001200 YES Predicted change in Energy=-2.926213D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176598 1.220030 1.102466 2 6 0 -0.412136 -0.000012 1.428355 3 6 0 0.176667 -1.220033 1.102116 4 6 0 0.176667 -1.220033 -1.102116 5 6 0 -0.412136 -0.000012 -1.428355 6 6 0 0.176598 1.220030 -1.102466 7 1 0 -0.344453 2.147023 1.327765 8 1 0 -1.487315 -0.000004 1.614190 9 1 0 -1.487315 -0.000004 -1.614190 10 1 0 1.260466 1.300066 -1.112679 11 1 0 -0.344453 2.147023 -1.327765 12 1 0 1.260466 1.300066 1.112679 13 1 0 -0.344283 -2.147089 1.327376 14 1 0 1.260544 -1.299927 1.112392 15 1 0 1.260544 -1.299927 -1.112392 16 1 0 -0.344283 -2.147089 -1.327376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393311 0.000000 3 C 2.440063 1.393403 0.000000 4 C 3.288478 2.870265 2.204232 0.000000 5 C 2.870569 2.856710 2.870265 1.393403 0.000000 6 C 2.204931 2.870569 3.288478 2.440063 1.393311 7 H 1.087001 2.150456 3.414608 4.184848 3.494359 8 H 2.125783 1.091121 2.125918 3.411104 3.226932 9 H 3.411350 3.226932 3.411104 2.125918 1.091121 10 H 2.467395 3.308271 3.525739 2.743288 2.141834 11 H 2.652703 3.494359 4.184848 3.414608 2.150456 12 H 1.086866 2.141834 2.743288 3.525739 3.308271 13 H 3.414585 2.150521 1.086998 2.652028 3.494080 14 H 2.743214 2.141838 1.086866 2.466823 3.308026 15 H 3.525722 3.308026 2.466823 1.086866 2.141838 16 H 4.184846 3.494080 2.652028 1.086998 2.150521 6 7 8 9 10 6 C 0.000000 7 H 2.652703 0.000000 8 H 3.411350 2.449061 0.000000 9 H 2.125783 3.817193 3.228381 0.000000 10 H 1.086866 3.041195 4.083662 3.080908 0.000000 11 H 1.087001 2.655530 3.817193 2.449061 1.827392 12 H 2.467395 1.827392 3.080908 4.083662 2.225358 13 H 4.184846 4.294113 2.449236 3.816977 4.517960 14 H 3.525722 3.808395 3.080963 4.083477 3.422120 15 H 2.743214 4.517947 4.083477 3.080963 2.599993 16 H 3.414585 5.048681 3.816977 2.449236 3.808437 11 12 13 14 15 11 H 0.000000 12 H 3.041195 0.000000 13 H 5.048681 3.808437 0.000000 14 H 4.517947 2.599993 1.827395 0.000000 15 H 3.808395 3.422120 3.040661 2.224783 0.000000 16 H 4.294113 4.517960 2.654752 3.040661 1.827395 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176992 -1.220026 1.102466 2 6 0 0.411777 0.000000 1.428355 3 6 0 -0.176992 1.220037 1.102116 4 6 0 -0.176992 1.220037 -1.102116 5 6 0 0.411777 0.000000 -1.428355 6 6 0 -0.176992 -1.220026 -1.102466 7 1 0 0.344033 -2.147034 1.327765 8 1 0 1.486956 -0.000039 1.614190 9 1 0 1.486956 -0.000039 -1.614190 10 1 0 -1.260862 -1.300031 -1.112679 11 1 0 0.344033 -2.147034 -1.327765 12 1 0 -1.260862 -1.300031 1.112679 13 1 0 0.343984 2.147078 1.327376 14 1 0 -1.260867 1.299962 1.112392 15 1 0 -1.260867 1.299962 -1.112392 16 1 0 0.343984 2.147078 -1.327376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427601 3.5704853 2.2818581 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1869409432 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Two\Section g(boat)\Molecule template from E\BoatTS_Twomoleculesetup_properconformer_firsttrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974832 0.000000 0.000000 0.222940 Ang= 25.76 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.543092704 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0102 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 6 -0.000012569 -0.000015920 0.000120631 2 6 0.000035576 0.000020099 -0.000104472 3 6 -0.000009792 0.000008656 0.000042414 4 6 -0.000009792 0.000008656 -0.000042414 5 6 0.000035576 0.000020099 0.000104472 6 6 -0.000012569 -0.000015920 -0.000120631 7 1 -0.000002762 -0.000004913 -0.000001069 8 1 0.000003231 -0.000006644 0.000033890 9 1 0.000003231 -0.000006644 -0.000033890 10 1 -0.000005861 -0.000001319 0.000005634 11 1 -0.000002762 -0.000004913 0.000001069 12 1 -0.000005861 -0.000001319 -0.000005634 13 1 -0.000000941 0.000003894 0.000008005 14 1 -0.000006882 -0.000003852 0.000019105 15 1 -0.000006882 -0.000003852 -0.000019105 16 1 -0.000000941 0.000003894 -0.000008005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120631 RMS 0.000036130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072730 RMS 0.000014917 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03852 -0.00982 0.00248 0.00748 0.01300 Eigenvalues --- 0.01432 0.02540 0.03178 0.03332 0.03645 Eigenvalues --- 0.03972 0.04143 0.04422 0.05016 0.05310 Eigenvalues --- 0.05418 0.05567 0.05624 0.05662 0.06191 Eigenvalues --- 0.06435 0.07246 0.07751 0.11014 0.11050 Eigenvalues --- 0.12427 0.13664 0.20193 0.37715 0.37748 Eigenvalues --- 0.38208 0.38332 0.38579 0.38621 0.38814 Eigenvalues --- 0.38877 0.38885 0.38913 0.40929 0.46159 Eigenvalues --- 0.46443 0.55108 Eigenvectors required to have negative eigenvalues: R2 R7 D17 D35 D4 1 -0.68297 0.39705 0.17967 -0.17967 0.14185 D42 D20 D36 D38 D5 1 -0.14185 0.13993 -0.13993 0.10912 -0.10912 RFO step: Lambda0=8.394615526D-08 Lambda=-9.82403797D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.03034991 RMS(Int)= 0.00499567 Iteration 2 RMS(Cart)= 0.00701823 RMS(Int)= 0.00052772 Iteration 3 RMS(Cart)= 0.00000996 RMS(Int)= 0.00052769 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052769 ClnCor: largest displacement from symmetrization is 1.13D-06 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63298 -0.00004 0.00000 -0.00452 -0.00453 2.62845 R2 4.16672 0.00007 0.00000 0.13590 0.13586 4.30258 R3 2.05413 0.00000 0.00000 -0.00199 -0.00199 2.05215 R4 2.05388 -0.00001 0.00000 -0.00209 -0.00209 2.05179 R5 2.63315 -0.00002 0.00000 -0.01886 -0.01885 2.61430 R6 2.06192 0.00000 0.00000 0.00048 0.00048 2.06240 R7 4.16539 0.00004 0.00000 0.24565 0.24569 4.41108 R8 2.05413 0.00000 0.00000 -0.00153 -0.00153 2.05260 R9 2.05388 -0.00001 0.00000 -0.00205 -0.00205 2.05183 R10 2.63315 -0.00002 0.00000 -0.01886 -0.01885 2.61430 R11 2.05388 -0.00001 0.00000 -0.00205 -0.00205 2.05183 R12 2.05413 0.00000 0.00000 -0.00153 -0.00153 2.05260 R13 2.63298 -0.00004 0.00000 -0.00452 -0.00453 2.62845 R14 2.06192 0.00000 0.00000 0.00048 0.00048 2.06240 R15 2.05388 -0.00001 0.00000 -0.00209 -0.00209 2.05179 R16 2.05413 0.00000 0.00000 -0.00199 -0.00199 2.05215 A1 1.80688 -0.00002 0.00000 -0.02038 -0.01959 1.78729 A2 2.08946 0.00000 0.00000 0.00132 0.00088 2.09034 A3 2.07563 0.00000 0.00000 0.01081 0.01035 2.08598 A4 1.77958 0.00001 0.00000 -0.00438 -0.00468 1.77490 A5 1.58019 0.00000 0.00000 -0.01604 -0.01623 1.56396 A6 1.99685 0.00000 0.00000 0.00955 0.00936 2.00621 A7 2.13338 0.00004 0.00000 0.03353 0.03232 2.16570 A8 2.04452 -0.00001 0.00000 0.00166 0.00005 2.04456 A9 2.04460 -0.00002 0.00000 -0.00272 -0.00447 2.04013 A10 1.80712 -0.00001 0.00000 -0.04050 -0.03985 1.76727 A11 2.08944 0.00000 0.00000 0.00447 0.00384 2.09328 A12 2.07550 0.00000 0.00000 0.01792 0.01666 2.09217 A13 1.77954 0.00001 0.00000 0.00601 0.00562 1.78516 A14 1.58025 0.00001 0.00000 -0.02633 -0.02602 1.55423 A15 1.99686 0.00000 0.00000 0.00988 0.00949 2.00635 A16 1.80712 -0.00001 0.00000 -0.04050 -0.03985 1.76727 A17 1.58025 0.00001 0.00000 -0.02633 -0.02602 1.55423 A18 1.77954 0.00001 0.00000 0.00601 0.00562 1.78516 A19 2.07550 0.00000 0.00000 0.01792 0.01666 2.09217 A20 2.08944 0.00000 0.00000 0.00447 0.00384 2.09328 A21 1.99686 0.00000 0.00000 0.00988 0.00949 2.00635 A22 2.13338 0.00004 0.00000 0.03353 0.03232 2.16570 A23 2.04460 -0.00002 0.00000 -0.00272 -0.00447 2.04013 A24 2.04452 -0.00001 0.00000 0.00167 0.00005 2.04456 A25 1.80688 -0.00002 0.00000 -0.02038 -0.01959 1.78729 A26 1.58019 0.00000 0.00000 -0.01604 -0.01623 1.56396 A27 1.77958 0.00001 0.00000 -0.00438 -0.00468 1.77490 A28 2.07563 0.00000 0.00000 0.01081 0.01035 2.08598 A29 2.08946 0.00000 0.00000 0.00132 0.00088 2.09034 A30 1.99685 0.00000 0.00000 0.00955 0.00936 2.00621 D1 1.11923 0.00000 0.00000 0.05065 0.05075 1.16998 D2 -1.64439 -0.00001 0.00000 -0.04545 -0.04574 -1.69013 D3 3.08283 0.00000 0.00000 0.03120 0.03145 3.11427 D4 0.31921 -0.00001 0.00000 -0.06491 -0.06504 0.25417 D5 -0.59605 0.00001 0.00000 0.07830 0.07848 -0.51757 D6 2.92352 0.00000 0.00000 -0.01780 -0.01801 2.90551 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09410 0.00000 0.00000 -0.00364 -0.00374 -2.09784 D9 2.17992 0.00000 0.00000 -0.00915 -0.00912 2.17080 D10 -2.17992 0.00000 0.00000 0.00915 0.00912 -2.17080 D11 2.00916 0.00000 0.00000 0.00551 0.00537 2.01454 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09410 0.00000 0.00000 0.00364 0.00374 2.09784 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00916 0.00000 0.00000 -0.00551 -0.00537 -2.01454 D16 -1.11935 -0.00001 0.00000 -0.04066 -0.04087 -1.16022 D17 -3.08306 -0.00001 0.00000 -0.02136 -0.02150 -3.10456 D18 0.59610 0.00000 0.00000 -0.09016 -0.09053 0.50557 D19 1.64425 0.00001 0.00000 0.05634 0.05629 1.70054 D20 -0.31946 0.00001 0.00000 0.07565 0.07567 -0.24380 D21 -2.92349 0.00002 0.00000 0.00685 0.00663 -2.91686 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09402 0.00000 0.00000 0.00509 0.00571 2.09973 D24 -2.17998 0.00000 0.00000 0.00964 0.00987 -2.17011 D25 2.17998 0.00000 0.00000 -0.00964 -0.00987 2.17011 D26 -2.00918 0.00000 0.00000 -0.00454 -0.00416 -2.01335 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09402 0.00000 0.00000 -0.00509 -0.00571 -2.09973 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00918 0.00000 0.00000 0.00454 0.00416 2.01335 D31 1.11935 0.00001 0.00000 0.04066 0.04087 1.16022 D32 -1.64425 -0.00001 0.00000 -0.05634 -0.05629 -1.70054 D33 -0.59610 0.00000 0.00000 0.09016 0.09053 -0.50557 D34 2.92349 -0.00002 0.00000 -0.00685 -0.00663 2.91686 D35 3.08306 0.00001 0.00000 0.02136 0.02150 3.10456 D36 0.31946 -0.00001 0.00000 -0.07565 -0.07567 0.24380 D37 -1.11923 0.00000 0.00000 -0.05065 -0.05075 -1.16998 D38 0.59605 -0.00001 0.00000 -0.07830 -0.07848 0.51757 D39 -3.08283 0.00000 0.00000 -0.03120 -0.03145 -3.11427 D40 1.64439 0.00001 0.00000 0.04545 0.04574 1.69013 D41 -2.92352 0.00000 0.00000 0.01780 0.01801 -2.90551 D42 -0.31921 0.00001 0.00000 0.06491 0.06504 -0.25417 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.133811 0.001800 NO RMS Displacement 0.036030 0.001200 NO Predicted change in Energy=-8.226169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178536 1.225533 1.138413 2 6 0 -0.406442 -0.000507 1.437190 3 6 0 0.178258 -1.224867 1.167122 4 6 0 0.178258 -1.224867 -1.167122 5 6 0 -0.406442 -0.000507 -1.437190 6 6 0 0.178536 1.225533 -1.138413 7 1 0 -0.355014 2.145403 1.358523 8 1 0 -1.475436 -0.001766 1.657067 9 1 0 -1.475436 -0.001766 -1.657067 10 1 0 1.260636 1.314316 -1.130992 11 1 0 -0.355014 2.145403 -1.358523 12 1 0 1.260636 1.314316 1.130992 13 1 0 -0.354565 -2.142755 1.398186 14 1 0 1.260116 -1.315303 1.149133 15 1 0 1.260116 -1.315303 -1.149133 16 1 0 -0.354565 -2.142755 -1.398186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390914 0.000000 3 C 2.450569 1.383426 0.000000 4 C 3.364514 2.936558 2.334244 0.000000 5 C 2.911890 2.874379 2.936558 1.383426 0.000000 6 C 2.276826 2.911890 3.364514 2.450569 1.390914 7 H 1.085949 2.147968 3.417563 4.245231 3.524711 8 H 2.123885 1.091373 2.114409 3.493812 3.273709 9 H 3.472261 3.273709 3.493812 2.114409 1.091373 10 H 2.515755 3.332187 3.591703 2.760489 2.145150 11 H 2.713950 3.524711 4.245231 3.417563 2.147968 12 H 1.085761 2.145150 2.760489 3.591703 3.332187 13 H 3.420095 2.143231 1.086190 2.776189 3.554050 14 H 2.761481 2.142214 1.085780 2.558052 3.345918 15 H 3.585879 3.345918 2.558052 1.085780 2.142214 16 H 4.250165 3.554050 2.776189 1.086190 2.143231 6 7 8 9 10 6 C 0.000000 7 H 2.713950 0.000000 8 H 3.472261 2.440248 0.000000 9 H 2.123885 3.867746 3.314133 0.000000 10 H 1.085761 3.081999 4.122067 3.081382 0.000000 11 H 1.085949 2.717046 3.867746 2.440248 1.831066 12 H 2.515755 1.831066 3.081382 4.122067 2.261985 13 H 4.250165 4.288342 2.430475 3.895479 4.577877 14 H 3.585879 3.824784 3.076787 4.133204 3.480498 15 H 2.761481 4.568749 4.133204 3.076787 2.629682 16 H 3.420095 5.097818 3.895479 2.430475 3.825129 11 12 13 14 15 11 H 0.000000 12 H 3.081999 0.000000 13 H 5.097818 3.825129 0.000000 14 H 4.568749 2.629682 1.831365 0.000000 15 H 3.824784 3.480498 3.127412 2.298265 0.000000 16 H 4.288342 4.577877 2.796371 3.127412 1.831365 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368078 -1.182223 1.138413 2 6 0 0.368078 0.176223 1.437190 3 6 0 -0.686870 1.029462 1.167122 4 6 0 -0.686870 1.029462 -1.167122 5 6 0 0.368078 0.176223 -1.437190 6 6 0 0.368078 -1.182223 -1.138413 7 1 0 1.245741 -1.782676 1.358523 8 1 0 1.332337 0.637693 1.657067 9 1 0 1.332337 0.637693 -1.657067 10 1 0 -0.570320 -1.728330 -1.130992 11 1 0 1.245741 -1.782676 -1.358523 12 1 0 -0.570320 -1.728330 1.130992 13 1 0 -0.601244 2.087331 1.398186 14 1 0 -1.702225 0.645210 1.149133 15 1 0 -1.702225 0.645210 -1.149133 16 1 0 -0.601244 2.087331 -1.398186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4198467 3.4011264 2.2034494 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1594405584 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.09D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Two\Section g(boat)\Molecule template from E\BoatTS_Twomoleculesetup_properconformer_firsttrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975327 0.000000 0.000000 -0.220765 Ang= -25.51 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542333327 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0102 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 6 0.001107888 0.001501220 -0.006274610 2 6 -0.003151071 -0.001067827 0.004912322 3 6 0.001381970 -0.001031639 -0.000232550 4 6 0.001381970 -0.001031639 0.000232550 5 6 -0.003151071 -0.001067827 -0.004912322 6 6 0.001107888 0.001501220 0.006274610 7 1 0.000105414 0.000385697 0.000050097 8 1 -0.000312657 0.000414385 -0.001727442 9 1 -0.000312657 0.000414385 0.001727442 10 1 0.000454897 -0.000048774 -0.000042523 11 1 0.000105414 0.000385697 -0.000050097 12 1 0.000454897 -0.000048774 0.000042523 13 1 -0.000089409 -0.000320122 -0.000769272 14 1 0.000502968 0.000167059 -0.001514781 15 1 0.000502968 0.000167059 0.001514781 16 1 -0.000089409 -0.000320122 0.000769272 ------------------------------------------------------------------- Cartesian Forces: Max 0.006274610 RMS 0.001914693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004105015 RMS 0.000924866 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03687 0.00247 0.00748 0.00781 0.01299 Eigenvalues --- 0.01547 0.02537 0.03179 0.03331 0.03713 Eigenvalues --- 0.03969 0.04141 0.04419 0.05152 0.05417 Eigenvalues --- 0.05457 0.05564 0.05595 0.05660 0.06191 Eigenvalues --- 0.06524 0.07238 0.07801 0.10999 0.11012 Eigenvalues --- 0.12360 0.13628 0.20295 0.37685 0.37748 Eigenvalues --- 0.38208 0.38331 0.38570 0.38605 0.38814 Eigenvalues --- 0.38876 0.38885 0.38921 0.40920 0.46146 Eigenvalues --- 0.46434 0.55257 Eigenvectors required to have negative eigenvalues: R2 R7 D20 D36 D17 1 -0.59955 0.51776 0.17236 -0.17236 0.16466 D35 D3 D39 D4 D42 1 -0.16466 0.11517 -0.11517 0.10826 -0.10826 RFO step: Lambda0=2.194040203D-04 Lambda=-1.48174255D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03031250 RMS(Int)= 0.00150402 Iteration 2 RMS(Cart)= 0.00181434 RMS(Int)= 0.00037145 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00037145 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037145 ClnCor: largest displacement from symmetrization is 8.01D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62845 0.00277 0.00000 0.00343 0.00342 2.63187 R2 4.30258 -0.00411 0.00000 -0.10697 -0.10701 4.19557 R3 2.05215 0.00028 0.00000 0.00169 0.00169 2.05383 R4 2.05179 0.00045 0.00000 0.00178 0.00178 2.05358 R5 2.61430 0.00202 0.00000 0.01751 0.01752 2.63182 R6 2.06240 -0.00004 0.00000 -0.00059 -0.00059 2.06180 R7 4.41108 -0.00141 0.00000 -0.21269 -0.21265 4.19844 R8 2.05260 0.00015 0.00000 0.00126 0.00126 2.05387 R9 2.05183 0.00051 0.00000 0.00180 0.00180 2.05362 R10 2.61430 0.00202 0.00000 0.01751 0.01752 2.63182 R11 2.05183 0.00051 0.00000 0.00180 0.00180 2.05362 R12 2.05260 0.00015 0.00000 0.00126 0.00126 2.05387 R13 2.62845 0.00277 0.00000 0.00343 0.00342 2.63187 R14 2.06240 -0.00004 0.00000 -0.00059 -0.00059 2.06180 R15 2.05179 0.00045 0.00000 0.00178 0.00178 2.05358 R16 2.05215 0.00028 0.00000 0.00169 0.00169 2.05383 A1 1.78729 0.00089 0.00000 0.01443 0.01502 1.80231 A2 2.09034 0.00007 0.00000 0.00095 0.00069 2.09103 A3 2.08598 -0.00019 0.00000 -0.00803 -0.00827 2.07771 A4 1.77490 -0.00056 0.00000 0.00260 0.00238 1.77728 A5 1.56396 -0.00008 0.00000 0.01156 0.01139 1.57535 A6 2.00621 -0.00001 0.00000 -0.00692 -0.00699 1.99922 A7 2.16570 -0.00243 0.00000 -0.02862 -0.02941 2.13629 A8 2.04456 0.00067 0.00000 0.00202 0.00090 2.04546 A9 2.04013 0.00153 0.00000 0.00684 0.00556 2.04569 A10 1.76727 0.00044 0.00000 0.03402 0.03448 1.80176 A11 2.09328 0.00029 0.00000 -0.00190 -0.00232 2.09097 A12 2.09217 0.00010 0.00000 -0.01387 -0.01471 2.07746 A13 1.78516 -0.00076 0.00000 -0.00580 -0.00612 1.77904 A14 1.55423 -0.00093 0.00000 0.02052 0.02075 1.57498 A15 2.00635 0.00014 0.00000 -0.00699 -0.00724 1.99911 A16 1.76727 0.00044 0.00000 0.03402 0.03448 1.80176 A17 1.55423 -0.00093 0.00000 0.02052 0.02075 1.57498 A18 1.78516 -0.00076 0.00000 -0.00580 -0.00612 1.77904 A19 2.09217 0.00010 0.00000 -0.01387 -0.01471 2.07746 A20 2.09328 0.00029 0.00000 -0.00190 -0.00232 2.09097 A21 2.00635 0.00014 0.00000 -0.00699 -0.00724 1.99911 A22 2.16570 -0.00243 0.00000 -0.02862 -0.02941 2.13629 A23 2.04013 0.00153 0.00000 0.00684 0.00556 2.04569 A24 2.04456 0.00067 0.00000 0.00202 0.00090 2.04546 A25 1.78729 0.00089 0.00000 0.01443 0.01502 1.80231 A26 1.56396 -0.00008 0.00000 0.01156 0.01139 1.57535 A27 1.77490 -0.00056 0.00000 0.00260 0.00238 1.77728 A28 2.08598 -0.00019 0.00000 -0.00803 -0.00827 2.07771 A29 2.09034 0.00007 0.00000 0.00095 0.00069 2.09103 A30 2.00621 -0.00001 0.00000 -0.00692 -0.00699 1.99922 D1 1.16998 -0.00003 0.00000 -0.04171 -0.04164 1.12834 D2 -1.69013 0.00067 0.00000 0.03979 0.03952 -1.65061 D3 3.11427 -0.00008 0.00000 -0.02793 -0.02771 3.08656 D4 0.25417 0.00062 0.00000 0.05356 0.05345 0.30762 D5 -0.51757 -0.00041 0.00000 -0.06169 -0.06157 -0.57914 D6 2.90551 0.00029 0.00000 0.01980 0.01959 2.92510 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09784 0.00011 0.00000 0.00365 0.00360 -2.09424 D9 2.17080 0.00020 0.00000 0.00790 0.00793 2.17873 D10 -2.17080 -0.00020 0.00000 -0.00790 -0.00793 -2.17873 D11 2.01454 -0.00008 0.00000 -0.00425 -0.00433 2.01021 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09784 -0.00011 0.00000 -0.00365 -0.00360 2.09424 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01454 0.00008 0.00000 0.00425 0.00433 -2.01021 D16 -1.16022 0.00028 0.00000 0.03234 0.03215 -1.12806 D17 -3.10456 0.00079 0.00000 0.01663 0.01650 -3.08806 D18 0.50557 -0.00053 0.00000 0.07331 0.07301 0.57858 D19 1.70054 -0.00054 0.00000 -0.04966 -0.04971 1.65084 D20 -0.24380 -0.00004 0.00000 -0.06536 -0.06536 -0.30916 D21 -2.91686 -0.00135 0.00000 -0.00869 -0.00885 -2.92571 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09973 -0.00006 0.00000 -0.00637 -0.00593 2.09380 D24 -2.17011 -0.00020 0.00000 -0.00926 -0.00908 -2.17919 D25 2.17011 0.00020 0.00000 0.00926 0.00908 2.17919 D26 -2.01335 0.00014 0.00000 0.00289 0.00315 -2.01020 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09973 0.00006 0.00000 0.00637 0.00593 -2.09380 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01335 -0.00014 0.00000 -0.00289 -0.00315 2.01020 D31 1.16022 -0.00028 0.00000 -0.03234 -0.03215 1.12806 D32 -1.70054 0.00054 0.00000 0.04966 0.04971 -1.65084 D33 -0.50557 0.00053 0.00000 -0.07331 -0.07301 -0.57858 D34 2.91686 0.00135 0.00000 0.00869 0.00885 2.92571 D35 3.10456 -0.00079 0.00000 -0.01663 -0.01650 3.08806 D36 0.24380 0.00004 0.00000 0.06536 0.06536 0.30916 D37 -1.16998 0.00003 0.00000 0.04171 0.04164 -1.12834 D38 0.51757 0.00041 0.00000 0.06169 0.06157 0.57914 D39 -3.11427 0.00008 0.00000 0.02793 0.02771 -3.08656 D40 1.69013 -0.00067 0.00000 -0.03979 -0.03952 1.65061 D41 -2.90551 -0.00029 0.00000 -0.01980 -0.01959 -2.92510 D42 -0.25417 -0.00062 0.00000 -0.05356 -0.05345 -0.30762 Item Value Threshold Converged? Maximum Force 0.004105 0.000450 NO RMS Force 0.000925 0.000300 NO Maximum Displacement 0.118353 0.001800 NO RMS Displacement 0.031695 0.001200 NO Predicted change in Energy=-7.102067D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176998 1.220336 1.110099 2 6 0 -0.413189 -0.000009 1.429667 3 6 0 0.176933 -1.220551 1.110858 4 6 0 0.176933 -1.220551 -1.110858 5 6 0 -0.413189 -0.000009 -1.429667 6 6 0 0.176998 1.220336 -1.110099 7 1 0 -0.344529 2.147474 1.332924 8 1 0 -1.487626 0.000199 1.619391 9 1 0 -1.487626 0.000199 -1.619391 10 1 0 1.260799 1.299579 -1.115044 11 1 0 -0.344529 2.147474 -1.332924 12 1 0 1.260799 1.299579 1.115044 13 1 0 -0.344085 -2.147542 1.335556 14 1 0 1.260787 -1.299432 1.115405 15 1 0 1.260787 -1.299432 -1.115405 16 1 0 -0.344085 -2.147542 -1.335556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392725 0.000000 3 C 2.440886 1.392697 0.000000 4 C 3.300088 2.879624 2.221717 0.000000 5 C 2.878884 2.859334 2.879624 1.392697 0.000000 6 C 2.220198 2.878884 3.300088 2.440886 1.392725 7 H 1.086842 2.150757 3.415380 4.193755 3.499758 8 H 2.125814 1.091060 2.125933 3.422755 3.232827 9 H 3.421962 3.232827 3.422755 2.125933 1.091060 10 H 2.476321 3.311604 3.532769 2.743326 2.142464 11 H 2.664571 3.499758 4.193755 3.415380 2.150757 12 H 1.086706 2.142464 2.743326 3.532769 3.311604 13 H 3.415400 2.150705 1.086859 2.667530 3.501875 14 H 2.742965 2.142302 1.086730 2.477340 3.311811 15 H 3.532237 3.311811 2.477340 1.086730 2.142302 16 H 4.194682 3.501875 2.667530 1.086859 2.150705 6 7 8 9 10 6 C 0.000000 7 H 2.664571 0.000000 8 H 3.421962 2.449393 0.000000 9 H 2.125814 3.825393 3.238783 0.000000 10 H 1.086706 3.047713 4.088932 3.081655 0.000000 11 H 1.086842 2.665849 3.825393 2.449393 1.828517 12 H 2.476321 1.828517 3.081655 4.088932 2.230088 13 H 4.194682 4.295016 2.449701 3.827818 4.523686 14 H 3.532237 3.808611 3.081691 4.089246 3.424874 15 H 2.742965 4.522446 4.089246 3.081691 2.599011 16 H 3.415400 5.056475 3.827818 2.449701 3.808795 11 12 13 14 15 11 H 0.000000 12 H 3.047713 0.000000 13 H 5.056475 3.808795 0.000000 14 H 4.522446 2.599011 1.828489 0.000000 15 H 3.808611 3.424874 3.049937 2.230811 0.000000 16 H 4.295016 4.523686 2.671112 3.049937 1.828489 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690962 -1.021464 1.110099 2 6 0 0.371575 -0.179695 1.429667 3 6 0 0.371575 1.176021 1.110858 4 6 0 0.371575 1.176021 -1.110858 5 6 0 0.371575 -0.179695 -1.429667 6 6 0 -0.690962 -1.021464 -1.110099 7 1 0 -0.625004 -2.083172 1.332924 8 1 0 1.338794 -0.647568 1.619391 9 1 0 1.338794 -0.647568 -1.619391 10 1 0 -1.701194 -0.621045 -1.115044 11 1 0 -0.625004 -2.083172 -1.332924 12 1 0 -1.701194 -0.621045 1.115044 13 1 0 1.244149 1.783793 1.335556 14 1 0 -0.569875 1.718822 1.115405 15 1 0 -0.569875 1.718822 -1.115405 16 1 0 1.244149 1.783793 -1.335556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4395645 3.5424484 2.2701709 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8570906775 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Two\Section g(boat)\Molecule template from E\BoatTS_Twomoleculesetup_properconformer_firsttrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.901412 0.000000 0.000000 0.432961 Ang= 51.31 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543059897 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0102 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 6 -0.000110718 -0.000025221 -0.000611425 2 6 0.000198435 -0.000057124 0.000577321 3 6 -0.000099602 0.000137447 -0.000521983 4 6 -0.000099602 0.000137447 0.000521983 5 6 0.000198435 -0.000057124 -0.000577321 6 6 -0.000110718 -0.000025221 0.000611425 7 1 0.000020677 0.000015625 0.000035409 8 1 -0.000030673 -0.000031619 -0.000203595 9 1 -0.000030673 -0.000031619 0.000203595 10 1 0.000011576 -0.000002066 -0.000018297 11 1 0.000020677 0.000015625 -0.000035409 12 1 0.000011576 -0.000002066 0.000018297 13 1 0.000004813 -0.000023037 -0.000057626 14 1 0.000005492 -0.000014005 0.000027766 15 1 0.000005492 -0.000014005 -0.000027766 16 1 0.000004813 -0.000023037 0.000057626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611425 RMS 0.000215505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395720 RMS 0.000070456 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03492 0.00248 0.00748 0.00751 0.01300 Eigenvalues --- 0.01469 0.02540 0.03180 0.03332 0.03685 Eigenvalues --- 0.03972 0.04143 0.04422 0.05165 0.05418 Eigenvalues --- 0.05525 0.05558 0.05567 0.05662 0.06192 Eigenvalues --- 0.06661 0.07243 0.07839 0.11014 0.11049 Eigenvalues --- 0.12424 0.13664 0.20325 0.37654 0.37748 Eigenvalues --- 0.38208 0.38332 0.38543 0.38599 0.38814 Eigenvalues --- 0.38876 0.38885 0.38923 0.40889 0.46158 Eigenvalues --- 0.46443 0.55118 Eigenvectors required to have negative eigenvalues: R2 R7 D20 D36 D17 1 0.59141 -0.53381 -0.16272 0.16272 -0.15859 D35 D3 D39 D4 D42 1 0.15859 -0.11545 0.11545 -0.11199 0.11199 RFO step: Lambda0=3.747433581D-08 Lambda=-4.12010762D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00540291 RMS(Int)= 0.00002353 Iteration 2 RMS(Cart)= 0.00001931 RMS(Int)= 0.00001502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001502 ClnCor: largest displacement from symmetrization is 5.02D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63187 0.00001 0.00000 0.00109 0.00109 2.63296 R2 4.19557 -0.00034 0.00000 -0.03124 -0.03124 4.16432 R3 2.05383 0.00001 0.00000 0.00032 0.00032 2.05416 R4 2.05358 0.00001 0.00000 0.00032 0.00032 2.05390 R5 2.63182 -0.00009 0.00000 0.00124 0.00124 2.63306 R6 2.06180 -0.00001 0.00000 0.00009 0.00009 2.06189 R7 4.19844 -0.00040 0.00000 -0.03697 -0.03697 4.16146 R8 2.05387 0.00001 0.00000 0.00028 0.00028 2.05414 R9 2.05362 0.00000 0.00000 0.00025 0.00025 2.05387 R10 2.63182 -0.00009 0.00000 0.00124 0.00124 2.63306 R11 2.05362 0.00000 0.00000 0.00025 0.00025 2.05387 R12 2.05387 0.00001 0.00000 0.00028 0.00028 2.05414 R13 2.63187 0.00001 0.00000 0.00109 0.00109 2.63296 R14 2.06180 -0.00001 0.00000 0.00009 0.00009 2.06189 R15 2.05358 0.00001 0.00000 0.00032 0.00032 2.05390 R16 2.05383 0.00001 0.00000 0.00032 0.00032 2.05416 A1 1.80231 0.00003 0.00000 0.00481 0.00482 1.80713 A2 2.09103 0.00000 0.00000 -0.00152 -0.00154 2.08949 A3 2.07771 -0.00002 0.00000 -0.00218 -0.00221 2.07550 A4 1.77728 0.00000 0.00000 0.00242 0.00242 1.77970 A5 1.57535 0.00000 0.00000 0.00459 0.00460 1.57995 A6 1.99922 -0.00001 0.00000 -0.00233 -0.00236 1.99686 A7 2.13629 -0.00006 0.00000 -0.00319 -0.00323 2.13306 A8 2.04546 0.00003 0.00000 -0.00065 -0.00069 2.04477 A9 2.04569 -0.00001 0.00000 -0.00117 -0.00121 2.04448 A10 1.80176 0.00005 0.00000 0.00592 0.00593 1.80768 A11 2.09097 0.00001 0.00000 -0.00145 -0.00147 2.08950 A12 2.07746 -0.00001 0.00000 -0.00181 -0.00185 2.07561 A13 1.77904 -0.00007 0.00000 -0.00047 -0.00047 1.77857 A14 1.57498 0.00000 0.00000 0.00542 0.00542 1.58040 A15 1.99911 -0.00001 0.00000 -0.00228 -0.00230 1.99681 A16 1.80176 0.00005 0.00000 0.00592 0.00593 1.80768 A17 1.57498 0.00000 0.00000 0.00542 0.00542 1.58040 A18 1.77904 -0.00007 0.00000 -0.00047 -0.00047 1.77857 A19 2.07746 -0.00001 0.00000 -0.00181 -0.00185 2.07561 A20 2.09097 0.00001 0.00000 -0.00145 -0.00147 2.08950 A21 1.99911 -0.00001 0.00000 -0.00229 -0.00230 1.99681 A22 2.13629 -0.00006 0.00000 -0.00319 -0.00323 2.13306 A23 2.04569 -0.00001 0.00000 -0.00117 -0.00121 2.04448 A24 2.04546 0.00003 0.00000 -0.00065 -0.00069 2.04477 A25 1.80231 0.00003 0.00000 0.00481 0.00482 1.80713 A26 1.57535 0.00000 0.00000 0.00459 0.00460 1.57995 A27 1.77728 0.00000 0.00000 0.00242 0.00242 1.77970 A28 2.07771 -0.00002 0.00000 -0.00218 -0.00221 2.07550 A29 2.09103 0.00000 0.00000 -0.00152 -0.00154 2.08949 A30 1.99922 -0.00001 0.00000 -0.00233 -0.00236 1.99686 D1 1.12834 -0.00006 0.00000 -0.00988 -0.00988 1.11846 D2 -1.65061 0.00007 0.00000 0.00603 0.00603 -1.64457 D3 3.08656 -0.00004 0.00000 -0.00415 -0.00415 3.08241 D4 0.30762 0.00010 0.00000 0.01177 0.01176 0.31938 D5 -0.57914 -0.00008 0.00000 -0.01750 -0.01749 -0.59663 D6 2.92510 0.00006 0.00000 -0.00159 -0.00158 2.92352 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09424 0.00001 0.00000 0.00031 0.00031 -2.09394 D9 2.17873 0.00002 0.00000 0.00139 0.00138 2.18012 D10 -2.17873 -0.00002 0.00000 -0.00139 -0.00138 -2.18012 D11 2.01021 -0.00001 0.00000 -0.00107 -0.00108 2.00913 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09424 -0.00001 0.00000 -0.00031 -0.00031 2.09394 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01021 0.00001 0.00000 0.00107 0.00108 -2.00913 D16 -1.12806 0.00005 0.00000 0.00933 0.00933 -1.11873 D17 -3.08806 0.00009 0.00000 0.00639 0.00639 -3.08167 D18 0.57858 0.00009 0.00000 0.01870 0.01869 0.59726 D19 1.65084 -0.00008 0.00000 -0.00648 -0.00648 1.64436 D20 -0.30916 -0.00004 0.00000 -0.00942 -0.00942 -0.31857 D21 -2.92571 -0.00004 0.00000 0.00288 0.00288 -2.92283 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09380 0.00000 0.00000 0.00044 0.00046 2.09426 D24 -2.17919 -0.00001 0.00000 -0.00068 -0.00067 -2.17986 D25 2.17919 0.00001 0.00000 0.00068 0.00067 2.17986 D26 -2.01020 0.00001 0.00000 0.00112 0.00113 -2.00907 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09380 0.00000 0.00000 -0.00044 -0.00046 -2.09426 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01020 -0.00001 0.00000 -0.00112 -0.00113 2.00907 D31 1.12806 -0.00005 0.00000 -0.00933 -0.00933 1.11873 D32 -1.65084 0.00008 0.00000 0.00648 0.00648 -1.64436 D33 -0.57858 -0.00009 0.00000 -0.01870 -0.01869 -0.59726 D34 2.92571 0.00004 0.00000 -0.00288 -0.00288 2.92283 D35 3.08806 -0.00009 0.00000 -0.00639 -0.00639 3.08167 D36 0.30916 0.00004 0.00000 0.00942 0.00942 0.31857 D37 -1.12834 0.00006 0.00000 0.00988 0.00988 -1.11846 D38 0.57914 0.00008 0.00000 0.01750 0.01749 0.59663 D39 -3.08656 0.00004 0.00000 0.00415 0.00415 -3.08241 D40 1.65061 -0.00007 0.00000 -0.00603 -0.00603 1.64457 D41 -2.92510 -0.00006 0.00000 0.00159 0.00158 -2.92352 D42 -0.30762 -0.00010 0.00000 -0.01177 -0.01176 -0.31938 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.019365 0.001800 NO RMS Displacement 0.005404 0.001200 NO Predicted change in Energy=-2.068815D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176534 1.220010 1.101832 2 6 0 -0.412061 0.000001 1.428066 3 6 0 0.176685 -1.219790 1.101076 4 6 0 0.176685 -1.219790 -1.101076 5 6 0 -0.412061 0.000001 -1.428066 6 6 0 0.176534 1.220010 -1.101832 7 1 0 -0.344406 2.147048 1.327269 8 1 0 -1.487167 -0.000276 1.614242 9 1 0 -1.487167 -0.000276 -1.614242 10 1 0 1.260420 1.299960 -1.111776 11 1 0 -0.344406 2.147048 -1.327269 12 1 0 1.260420 1.299960 1.111776 13 1 0 -0.344456 -2.146996 1.325308 14 1 0 1.260540 -1.299904 1.111517 15 1 0 1.260540 -1.299904 -1.111517 16 1 0 -0.344456 -2.146996 -1.325308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393304 0.000000 3 C 2.439800 1.393353 0.000000 4 C 3.287161 2.868984 2.202151 0.000000 5 C 2.869713 2.856132 2.868984 1.393353 0.000000 6 C 2.203664 2.869713 3.287161 2.439800 1.393304 7 H 1.087014 2.150476 3.414424 4.183777 3.493746 8 H 2.125926 1.091107 2.125783 3.410068 3.226684 9 H 3.410874 3.226684 3.410068 2.125783 1.091107 10 H 2.466021 3.307247 3.524249 2.742943 2.141758 11 H 2.651662 3.493746 4.183777 3.414424 2.150476 12 H 1.086876 2.141758 2.742943 3.524249 3.307247 13 H 3.414396 2.150517 1.087005 2.649271 3.492168 14 H 2.743197 2.141856 1.086862 2.465101 3.307087 15 H 3.524762 3.307087 2.465101 1.086862 2.141856 16 H 4.183201 3.492168 2.649271 1.087005 2.150517 6 7 8 9 10 6 C 0.000000 7 H 2.651662 0.000000 8 H 3.410874 2.449338 0.000000 9 H 2.125926 3.816987 3.228484 0.000000 10 H 1.086876 3.040060 4.083016 3.080961 0.000000 11 H 1.087014 2.654538 3.816987 2.449338 1.827419 12 H 2.466021 1.827419 3.080961 4.083016 2.223552 13 H 4.183201 4.294044 2.449015 3.815121 4.516250 14 H 3.524762 3.808395 3.080853 4.082730 3.420866 15 H 2.743197 4.517189 4.082730 3.080853 2.599864 16 H 3.414396 5.047274 3.815121 2.449015 3.808245 11 12 13 14 15 11 H 0.000000 12 H 3.040060 0.000000 13 H 5.047274 3.808245 0.000000 14 H 4.517189 2.599864 1.827371 0.000000 15 H 3.808395 3.420866 3.038370 2.223033 0.000000 16 H 4.294044 4.516250 2.650617 3.038370 1.827371 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370787 -1.175631 1.101832 2 6 0 0.370787 0.178942 1.428066 3 6 0 -0.689501 1.021734 1.101076 4 6 0 -0.689501 1.021734 -1.101076 5 6 0 0.370787 0.178942 -1.428066 6 6 0 0.370787 -1.175631 -1.101832 7 1 0 1.242798 -1.784215 1.327269 8 1 0 1.338972 0.646351 1.614242 9 1 0 1.338972 0.646351 -1.614242 10 1 0 -0.570685 -1.718614 -1.111776 11 1 0 1.242798 -1.784215 -1.327269 12 1 0 -0.570685 -1.718614 1.111776 13 1 0 -0.623025 2.083280 1.325308 14 1 0 -1.700498 0.622928 1.111517 15 1 0 -1.700498 0.622928 -1.111517 16 1 0 -0.623025 2.083280 -1.325308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4435227 3.5738316 2.2833670 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2333083805 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Two\Section g(boat)\Molecule template from E\BoatTS_Twomoleculesetup_properconformer_firsttrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.900467 0.000000 0.000000 -0.434925 Ang= -51.56 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.543078594 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0102 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 6 0.000007402 0.000017141 0.000023837 2 6 -0.000043835 0.000058630 0.000100933 3 6 0.000025633 -0.000136568 -0.000029559 4 6 0.000025633 -0.000136568 0.000029559 5 6 -0.000043835 0.000058630 -0.000100933 6 6 0.000007402 0.000017141 -0.000023837 7 1 0.000013332 -0.000004276 0.000009596 8 1 -0.000008630 0.000037018 -0.000025115 9 1 -0.000008630 0.000037018 0.000025115 10 1 -0.000009135 0.000007296 -0.000040651 11 1 0.000013332 -0.000004276 -0.000009596 12 1 -0.000009135 0.000007296 0.000040651 13 1 0.000017040 0.000012247 0.000071690 14 1 -0.000001807 0.000008511 0.000020657 15 1 -0.000001807 0.000008511 -0.000020657 16 1 0.000017040 0.000012247 -0.000071690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136568 RMS 0.000044196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135701 RMS 0.000031218 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03792 0.00248 0.00748 0.00781 0.01300 Eigenvalues --- 0.01883 0.02540 0.03163 0.03332 0.03626 Eigenvalues --- 0.03972 0.04143 0.04422 0.05156 0.05392 Eigenvalues --- 0.05418 0.05567 0.05662 0.05909 0.06199 Eigenvalues --- 0.06438 0.07247 0.07816 0.11014 0.11050 Eigenvalues --- 0.12453 0.13664 0.21098 0.37589 0.37748 Eigenvalues --- 0.38208 0.38332 0.38509 0.38596 0.38814 Eigenvalues --- 0.38877 0.38885 0.38936 0.40904 0.46159 Eigenvalues --- 0.46443 0.55294 Eigenvectors required to have negative eigenvalues: R2 R7 D20 D36 D17 1 -0.59974 0.52921 0.15863 -0.15863 0.15363 D35 D3 D39 D4 D42 1 -0.15363 0.11661 -0.11661 0.11211 -0.11211 RFO step: Lambda0=2.303864738D-08 Lambda=-1.01357258D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081741 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.87D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63296 0.00002 0.00000 0.00003 0.00003 2.63299 R2 4.16432 0.00009 0.00000 0.00211 0.00211 4.16644 R3 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R4 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05388 R5 2.63306 0.00014 0.00000 0.00003 0.00003 2.63309 R6 2.06189 0.00000 0.00000 0.00003 0.00003 2.06193 R7 4.16146 0.00013 0.00000 0.00419 0.00419 4.16565 R8 2.05414 -0.00001 0.00000 -0.00001 -0.00001 2.05413 R9 2.05387 0.00000 0.00000 0.00000 0.00000 2.05388 R10 2.63306 0.00014 0.00000 0.00003 0.00003 2.63309 R11 2.05387 0.00000 0.00000 0.00000 0.00000 2.05388 R12 2.05414 -0.00001 0.00000 -0.00001 -0.00001 2.05413 R13 2.63296 0.00002 0.00000 0.00003 0.00003 2.63299 R14 2.06189 0.00000 0.00000 0.00003 0.00003 2.06193 R15 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05388 R16 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05413 A1 1.80713 0.00001 0.00000 -0.00020 -0.00020 1.80693 A2 2.08949 0.00000 0.00000 -0.00007 -0.00007 2.08942 A3 2.07550 0.00000 0.00000 0.00009 0.00009 2.07560 A4 1.77970 0.00000 0.00000 -0.00003 -0.00003 1.77967 A5 1.57995 0.00002 0.00000 0.00029 0.00029 1.58023 A6 1.99686 -0.00001 0.00000 -0.00004 -0.00004 1.99682 A7 2.13306 0.00000 0.00000 0.00042 0.00042 2.13348 A8 2.04477 -0.00003 0.00000 -0.00027 -0.00027 2.04450 A9 2.04448 0.00003 0.00000 0.00006 0.00006 2.04453 A10 1.80768 -0.00001 0.00000 -0.00061 -0.00061 1.80708 A11 2.08950 -0.00001 0.00000 -0.00009 -0.00009 2.08940 A12 2.07561 -0.00001 0.00000 -0.00003 -0.00003 2.07558 A13 1.77857 0.00005 0.00000 0.00092 0.00092 1.77949 A14 1.58040 0.00002 0.00000 -0.00009 -0.00009 1.58031 A15 1.99681 0.00000 0.00000 0.00003 0.00003 1.99684 A16 1.80768 -0.00001 0.00000 -0.00061 -0.00061 1.80708 A17 1.58040 0.00002 0.00000 -0.00009 -0.00009 1.58031 A18 1.77857 0.00005 0.00000 0.00092 0.00092 1.77949 A19 2.07561 -0.00001 0.00000 -0.00003 -0.00003 2.07558 A20 2.08950 -0.00001 0.00000 -0.00009 -0.00009 2.08940 A21 1.99681 0.00000 0.00000 0.00003 0.00003 1.99684 A22 2.13306 0.00000 0.00000 0.00042 0.00042 2.13348 A23 2.04448 0.00003 0.00000 0.00006 0.00006 2.04453 A24 2.04477 -0.00003 0.00000 -0.00027 -0.00027 2.04450 A25 1.80713 0.00001 0.00000 -0.00020 -0.00020 1.80693 A26 1.57995 0.00002 0.00000 0.00029 0.00029 1.58023 A27 1.77970 0.00000 0.00000 -0.00003 -0.00003 1.77967 A28 2.07550 0.00000 0.00000 0.00009 0.00009 2.07560 A29 2.08949 0.00000 0.00000 -0.00007 -0.00007 2.08942 A30 1.99686 -0.00001 0.00000 -0.00004 -0.00004 1.99682 D1 1.11846 0.00001 0.00000 0.00072 0.00072 1.11918 D2 -1.64457 0.00001 0.00000 0.00009 0.00009 -1.64448 D3 3.08241 0.00001 0.00000 0.00050 0.00050 3.08292 D4 0.31938 0.00001 0.00000 -0.00013 -0.00013 0.31925 D5 -0.59663 -0.00003 0.00000 0.00047 0.00047 -0.59617 D6 2.92352 -0.00003 0.00000 -0.00016 -0.00016 2.92335 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09394 0.00000 0.00000 -0.00015 -0.00015 -2.09409 D9 2.18012 0.00000 0.00000 -0.00018 -0.00018 2.17994 D10 -2.18012 0.00000 0.00000 0.00018 0.00018 -2.17994 D11 2.00913 0.00000 0.00000 0.00003 0.00003 2.00916 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09394 0.00000 0.00000 0.00015 0.00015 2.09409 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00913 0.00000 0.00000 -0.00003 -0.00003 -2.00916 D16 -1.11873 0.00000 0.00000 -0.00052 -0.00052 -1.11925 D17 -3.08167 -0.00004 0.00000 -0.00119 -0.00119 -3.08285 D18 0.59726 0.00001 0.00000 -0.00100 -0.00100 0.59627 D19 1.64436 -0.00001 0.00000 0.00005 0.00005 1.64441 D20 -0.31857 -0.00005 0.00000 -0.00062 -0.00062 -0.31920 D21 -2.92283 0.00000 0.00000 -0.00044 -0.00044 -2.92326 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09426 -0.00001 0.00000 -0.00015 -0.00015 2.09411 D24 -2.17986 0.00000 0.00000 -0.00004 -0.00004 -2.17990 D25 2.17986 0.00000 0.00000 0.00004 0.00004 2.17990 D26 -2.00907 -0.00001 0.00000 -0.00011 -0.00011 -2.00918 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09426 0.00001 0.00000 0.00015 0.00015 -2.09411 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00907 0.00001 0.00000 0.00011 0.00011 2.00918 D31 1.11873 0.00000 0.00000 0.00052 0.00052 1.11925 D32 -1.64436 0.00001 0.00000 -0.00005 -0.00005 -1.64441 D33 -0.59726 -0.00001 0.00000 0.00100 0.00100 -0.59627 D34 2.92283 0.00000 0.00000 0.00044 0.00044 2.92326 D35 3.08167 0.00004 0.00000 0.00119 0.00119 3.08285 D36 0.31857 0.00005 0.00000 0.00062 0.00062 0.31920 D37 -1.11846 -0.00001 0.00000 -0.00072 -0.00072 -1.11918 D38 0.59663 0.00003 0.00000 -0.00047 -0.00047 0.59617 D39 -3.08241 -0.00001 0.00000 -0.00050 -0.00050 -3.08292 D40 1.64457 -0.00001 0.00000 -0.00009 -0.00009 1.64448 D41 -2.92352 0.00003 0.00000 0.00016 0.00016 -2.92335 D42 -0.31938 -0.00001 0.00000 0.00013 0.00013 -0.31925 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003933 0.001800 NO RMS Displacement 0.000817 0.001200 YES Predicted change in Energy=-4.952667D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176582 1.220071 1.102392 2 6 0 -0.412053 -0.000008 1.428357 3 6 0 0.176686 -1.220041 1.102183 4 6 0 0.176686 -1.220041 -1.102183 5 6 0 -0.412053 -0.000008 -1.428357 6 6 0 0.176582 1.220071 -1.102392 7 1 0 -0.344514 2.147014 1.327792 8 1 0 -1.487216 -0.000040 1.614308 9 1 0 -1.487216 -0.000040 -1.614308 10 1 0 1.260443 1.300178 -1.112646 11 1 0 -0.344514 2.147014 -1.327792 12 1 0 1.260443 1.300178 1.112646 13 1 0 -0.344389 -2.147040 1.327390 14 1 0 1.260549 -1.300079 1.112524 15 1 0 1.260549 -1.300079 -1.112524 16 1 0 -0.344389 -2.147040 -1.327390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393319 0.000000 3 C 2.440112 1.393371 0.000000 4 C 3.288510 2.870319 2.204367 0.000000 5 C 2.870501 2.856714 2.870319 1.393371 0.000000 6 C 2.204783 2.870501 3.288510 2.440112 1.393319 7 H 1.087000 2.150437 3.414617 4.184912 3.494371 8 H 2.125783 1.091125 2.125851 3.411202 3.227040 9 H 3.411356 3.227040 3.411202 2.125851 1.091125 10 H 2.467299 3.308236 3.525834 2.743381 2.141821 11 H 2.652651 3.494371 4.184912 3.414617 2.150437 12 H 1.086865 2.141821 2.743381 3.525834 3.308236 13 H 3.414597 2.150469 1.086998 2.652107 3.494062 14 H 2.743400 2.141852 1.086864 2.467001 3.308150 15 H 3.525902 3.308150 2.467001 1.086864 2.141852 16 H 4.184816 3.494062 2.652107 1.086998 2.150469 6 7 8 9 10 6 C 0.000000 7 H 2.652651 0.000000 8 H 3.411356 2.449020 0.000000 9 H 2.125783 3.817271 3.228615 0.000000 10 H 1.086865 3.041177 4.083683 3.080886 0.000000 11 H 1.087000 2.655585 3.817271 2.449020 1.827377 12 H 2.467299 1.827377 3.080886 4.083683 2.225293 13 H 4.184816 4.294054 2.449079 3.816969 4.518027 14 H 3.525902 3.808545 3.080926 4.083616 3.422384 15 H 2.743400 4.518165 4.083616 3.080926 2.600256 16 H 3.414597 5.048653 3.816969 2.449079 3.808531 11 12 13 14 15 11 H 0.000000 12 H 3.041177 0.000000 13 H 5.048653 3.808531 0.000000 14 H 4.518165 2.600256 1.827386 0.000000 15 H 3.808545 3.422384 3.040781 2.225047 0.000000 16 H 4.294054 4.518027 2.654780 3.040781 1.827386 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176975 -1.220056 1.102392 2 6 0 0.411712 -0.000002 1.428357 3 6 0 -0.176975 1.220056 1.102183 4 6 0 -0.176975 1.220056 -1.102183 5 6 0 0.411712 -0.000002 -1.428357 6 6 0 -0.176975 -1.220056 -1.102392 7 1 0 0.344082 -2.147021 1.327792 8 1 0 1.486875 -0.000016 1.614308 9 1 0 1.486875 -0.000016 -1.614308 10 1 0 -1.260839 -1.300117 -1.112646 11 1 0 0.344082 -2.147021 -1.327792 12 1 0 -1.260839 -1.300117 1.112646 13 1 0 0.344139 2.147033 1.327390 14 1 0 -1.260835 1.300139 1.112524 15 1 0 -1.260835 1.300139 -1.112524 16 1 0 0.344139 2.147033 -1.327390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426929 3.5705061 2.2818066 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1864870392 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Two\Section g(boat)\Molecule template from E\BoatTS_Twomoleculesetup_properconformer_firsttrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974843 0.000000 0.000000 0.222894 Ang= 25.76 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.543092715 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0102 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 6 -0.000000017 -0.000010022 0.000108137 2 6 0.000012395 0.000011439 -0.000093313 3 6 -0.000004842 0.000003175 0.000055325 4 6 -0.000004842 0.000003175 -0.000055325 5 6 0.000012395 0.000011439 0.000093313 6 6 -0.000000017 -0.000010022 -0.000108137 7 1 -0.000003442 -0.000003559 -0.000003245 8 1 0.000002913 -0.000003157 0.000027822 9 1 0.000002913 -0.000003157 -0.000027822 10 1 -0.000003547 -0.000000357 0.000005661 11 1 -0.000003442 -0.000003559 0.000003245 12 1 -0.000003547 -0.000000357 -0.000005661 13 1 0.000000614 0.000002942 0.000010040 14 1 -0.000004075 -0.000000461 0.000007588 15 1 -0.000004075 -0.000000461 -0.000007588 16 1 0.000000614 0.000002942 -0.000010040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108137 RMS 0.000032234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061126 RMS 0.000011806 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02961 -0.00422 0.00248 0.00748 0.01300 Eigenvalues --- 0.01791 0.02540 0.03183 0.03332 0.03619 Eigenvalues --- 0.03972 0.04143 0.04422 0.04720 0.05289 Eigenvalues --- 0.05418 0.05567 0.05662 0.05724 0.06180 Eigenvalues --- 0.06410 0.07248 0.07699 0.11014 0.11050 Eigenvalues --- 0.12479 0.13664 0.21989 0.37576 0.37748 Eigenvalues --- 0.38208 0.38332 0.38482 0.38597 0.38814 Eigenvalues --- 0.38879 0.38885 0.38964 0.40920 0.46159 Eigenvalues --- 0.46443 0.55711 Eigenvectors required to have negative eigenvalues: R2 R7 D20 D36 D17 1 -0.60514 0.51571 0.18914 -0.18914 0.15836 D35 A16 A10 D39 D3 1 -0.15836 -0.12033 -0.12033 -0.11238 0.11238 RFO step: Lambda0=1.344944859D-08 Lambda=-4.21966821D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.03234338 RMS(Int)= 0.00071074 Iteration 2 RMS(Cart)= 0.00069108 RMS(Int)= 0.00046018 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00046018 ClnCor: largest displacement from symmetrization is 9.40D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63299 -0.00002 0.00000 -0.01014 -0.01015 2.62284 R2 4.16644 0.00006 0.00000 0.19938 0.19936 4.36580 R3 2.05413 0.00000 0.00000 -0.00203 -0.00203 2.05210 R4 2.05388 0.00000 0.00000 -0.00197 -0.00197 2.05191 R5 2.63309 -0.00001 0.00000 -0.00736 -0.00736 2.62573 R6 2.06193 0.00000 0.00000 -0.00064 -0.00064 2.06129 R7 4.16565 0.00005 0.00000 0.19924 0.19926 4.36491 R8 2.05413 0.00000 0.00000 -0.00169 -0.00169 2.05244 R9 2.05388 0.00000 0.00000 -0.00167 -0.00167 2.05221 R10 2.63309 -0.00001 0.00000 -0.00736 -0.00736 2.62573 R11 2.05388 0.00000 0.00000 -0.00167 -0.00167 2.05221 R12 2.05413 0.00000 0.00000 -0.00169 -0.00169 2.05244 R13 2.63299 -0.00002 0.00000 -0.01014 -0.01015 2.62284 R14 2.06193 0.00000 0.00000 -0.00064 -0.00064 2.06129 R15 2.05388 0.00000 0.00000 -0.00197 -0.00197 2.05191 R16 2.05413 0.00000 0.00000 -0.00203 -0.00203 2.05210 A1 1.80693 -0.00001 0.00000 -0.03002 -0.02964 1.77729 A2 2.08942 0.00000 0.00000 0.00837 0.00756 2.09698 A3 2.07560 0.00000 0.00000 0.01480 0.01367 2.08927 A4 1.77967 0.00000 0.00000 -0.00938 -0.00945 1.77022 A5 1.58023 0.00000 0.00000 -0.02844 -0.02829 1.55194 A6 1.99682 0.00000 0.00000 0.01224 0.01154 2.00836 A7 2.13348 0.00003 0.00000 0.02190 0.02082 2.15430 A8 2.04450 -0.00001 0.00000 0.00370 0.00239 2.04688 A9 2.04453 -0.00001 0.00000 0.00370 0.00239 2.04692 A10 1.80708 -0.00001 0.00000 -0.03024 -0.02984 1.77724 A11 2.08940 0.00000 0.00000 0.00628 0.00593 2.09533 A12 2.07558 0.00000 0.00000 0.00981 0.00884 2.08441 A13 1.77949 0.00001 0.00000 0.00654 0.00643 1.78592 A14 1.58031 0.00001 0.00000 -0.02795 -0.02796 1.55235 A15 1.99684 0.00000 0.00000 0.01090 0.01065 2.00750 A16 1.80708 -0.00001 0.00000 -0.03024 -0.02984 1.77724 A17 1.58031 0.00001 0.00000 -0.02795 -0.02796 1.55235 A18 1.77949 0.00001 0.00000 0.00654 0.00643 1.78592 A19 2.07558 0.00000 0.00000 0.00981 0.00884 2.08441 A20 2.08940 0.00000 0.00000 0.00629 0.00593 2.09533 A21 1.99684 0.00000 0.00000 0.01090 0.01065 2.00750 A22 2.13348 0.00003 0.00000 0.02190 0.02082 2.15430 A23 2.04453 -0.00001 0.00000 0.00370 0.00239 2.04692 A24 2.04450 -0.00001 0.00000 0.00370 0.00239 2.04688 A25 1.80693 -0.00001 0.00000 -0.03002 -0.02964 1.77729 A26 1.58023 0.00000 0.00000 -0.02844 -0.02829 1.55194 A27 1.77967 0.00000 0.00000 -0.00938 -0.00945 1.77022 A28 2.07560 0.00000 0.00000 0.01480 0.01367 2.08927 A29 2.08942 0.00000 0.00000 0.00837 0.00756 2.09698 A30 1.99682 0.00000 0.00000 0.01224 0.01154 2.00836 D1 1.11918 0.00001 0.00000 0.05173 0.05180 1.17098 D2 -1.64448 -0.00001 0.00000 -0.03644 -0.03654 -1.68102 D3 3.08292 0.00000 0.00000 0.02259 0.02256 3.10547 D4 0.31925 -0.00001 0.00000 -0.06557 -0.06578 0.25347 D5 -0.59617 0.00001 0.00000 0.09852 0.09885 -0.49731 D6 2.92335 0.00000 0.00000 0.01035 0.01052 2.93387 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09409 0.00000 0.00000 -0.00283 -0.00314 -2.09723 D9 2.17994 0.00000 0.00000 -0.00761 -0.00768 2.17226 D10 -2.17994 0.00000 0.00000 0.00761 0.00768 -2.17226 D11 2.00916 0.00000 0.00000 0.00478 0.00454 2.01370 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09409 0.00000 0.00000 0.00283 0.00314 2.09723 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00916 0.00000 0.00000 -0.00478 -0.00454 -2.01370 D16 -1.11925 -0.00001 0.00000 -0.05161 -0.05170 -1.17095 D17 -3.08285 -0.00001 0.00000 -0.04123 -0.04130 -3.12415 D18 0.59627 -0.00001 0.00000 -0.09957 -0.09977 0.49649 D19 1.64441 0.00001 0.00000 0.03655 0.03664 1.68105 D20 -0.31920 0.00000 0.00000 0.04693 0.04704 -0.27216 D21 -2.92326 0.00001 0.00000 -0.01141 -0.01143 -2.93470 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09411 0.00000 0.00000 -0.00225 -0.00178 2.09233 D24 -2.17990 0.00000 0.00000 0.00301 0.00320 -2.17670 D25 2.17990 0.00000 0.00000 -0.00301 -0.00320 2.17670 D26 -2.00918 0.00000 0.00000 -0.00526 -0.00497 -2.01415 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09411 0.00000 0.00000 0.00226 0.00178 -2.09233 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00918 0.00000 0.00000 0.00526 0.00497 2.01415 D31 1.11925 0.00001 0.00000 0.05161 0.05170 1.17095 D32 -1.64441 -0.00001 0.00000 -0.03655 -0.03664 -1.68105 D33 -0.59627 0.00001 0.00000 0.09957 0.09977 -0.49649 D34 2.92326 -0.00001 0.00000 0.01141 0.01143 2.93470 D35 3.08285 0.00001 0.00000 0.04123 0.04130 3.12415 D36 0.31920 0.00000 0.00000 -0.04693 -0.04704 0.27216 D37 -1.11918 -0.00001 0.00000 -0.05173 -0.05180 -1.17098 D38 0.59617 -0.00001 0.00000 -0.09852 -0.09885 0.49731 D39 -3.08292 0.00000 0.00000 -0.02259 -0.02256 -3.10547 D40 1.64448 0.00001 0.00000 0.03644 0.03654 1.68102 D41 -2.92335 0.00000 0.00000 -0.01035 -0.01052 -2.93387 D42 -0.31925 0.00001 0.00000 0.06557 0.06578 -0.25347 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.112189 0.001800 NO RMS Displacement 0.032601 0.001200 NO Predicted change in Energy=-3.764422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179018 1.221884 1.155141 2 6 0 -0.415060 0.000209 1.439717 3 6 0 0.177363 -1.223952 1.154905 4 6 0 0.177363 -1.223952 -1.154905 5 6 0 -0.415060 0.000209 -1.439717 6 6 0 0.179018 1.221884 -1.155141 7 1 0 -0.346830 2.147322 1.370265 8 1 0 -1.486049 0.001247 1.646597 9 1 0 -1.486049 0.001247 -1.646597 10 1 0 1.261691 1.301948 -1.134671 11 1 0 -0.346830 2.147322 -1.370265 12 1 0 1.261691 1.301948 1.134671 13 1 0 -0.344483 -2.147826 1.386758 14 1 0 1.260439 -1.300777 1.134869 15 1 0 1.260439 -1.300777 -1.134869 16 1 0 -0.344483 -2.147826 -1.386758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387950 0.000000 3 C 2.445836 1.389479 0.000000 4 C 3.364287 2.929437 2.309811 0.000000 5 C 2.928943 2.879434 2.929437 1.389479 0.000000 6 C 2.310282 2.928943 3.364287 2.445836 1.387950 7 H 1.085924 2.149319 3.418573 4.244614 3.537054 8 H 2.122247 1.090787 2.123632 3.480872 3.266857 9 H 3.480250 3.266857 3.480872 2.123632 1.090787 10 H 2.534133 3.336689 3.577443 2.748881 2.144545 11 H 2.740552 3.537054 4.244614 3.418573 2.149319 12 H 1.085822 2.144545 2.748881 3.577443 3.336689 13 H 3.417989 2.149846 1.086104 2.754255 3.550774 14 H 2.744759 2.143081 1.085983 2.534171 3.335919 15 H 3.574554 3.335919 2.534171 1.085983 2.143081 16 H 4.253263 3.550774 2.754255 1.086104 2.149846 6 7 8 9 10 6 C 0.000000 7 H 2.740552 0.000000 8 H 3.480250 2.445366 0.000000 9 H 2.122247 3.873618 3.293195 0.000000 10 H 1.085822 3.094625 4.120358 3.082850 0.000000 11 H 1.085924 2.740530 3.873618 2.445366 1.832349 12 H 2.534133 1.832349 3.082850 4.120358 2.269342 13 H 4.253263 4.295180 2.447285 3.888821 4.564903 14 H 3.574554 3.811577 3.082261 4.120075 3.453258 15 H 2.744759 4.555041 4.120075 3.082261 2.602726 16 H 3.417989 5.103868 3.888821 2.447285 3.813697 11 12 13 14 15 11 H 0.000000 12 H 3.094625 0.000000 13 H 5.103868 3.813697 0.000000 14 H 4.555041 2.602726 1.832134 0.000000 15 H 3.811577 3.453258 3.106746 2.269738 0.000000 16 H 4.295180 4.564903 2.773516 3.106746 1.832134 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693870 -1.022100 1.155141 2 6 0 0.373058 -0.181217 1.439717 3 6 0 0.373058 1.178759 1.154905 4 6 0 0.373058 1.178759 -1.154905 5 6 0 0.373058 -0.181217 -1.439717 6 6 0 -0.693870 -1.022100 -1.155141 7 1 0 -0.623668 -2.084184 1.370265 8 1 0 1.336639 -0.648688 1.646597 9 1 0 1.336639 -0.648688 -1.646597 10 1 0 -1.703297 -0.622542 -1.134671 11 1 0 -0.623668 -2.084184 -1.370265 12 1 0 -1.703297 -0.622542 1.134671 13 1 0 1.245241 1.783047 1.386758 14 1 0 -0.568390 1.719715 1.134869 15 1 0 -0.568390 1.719715 -1.134869 16 1 0 1.245241 1.783047 -1.386758 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4253246 3.3896217 2.2039609 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0683702494 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.10D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Two\Section g(boat)\Molecule template from E\BoatTS_Twomoleculesetup_properconformer_firsttrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974680 0.000000 0.000000 0.223605 Ang= 25.84 deg. Initial guess orbital symmetries: Occupied (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542336879 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0103 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 6 0.000143354 0.000689743 -0.003379009 2 6 -0.000459097 -0.000459110 0.002991637 3 6 0.000324414 0.000040845 -0.002995798 4 6 0.000324414 0.000040845 0.002995798 5 6 -0.000459097 -0.000459110 -0.002991637 6 6 0.000143354 0.000689743 0.003379009 7 1 -0.000056193 0.000274163 -0.000059735 8 1 -0.000309618 -0.000030960 -0.000916886 9 1 -0.000309618 -0.000030960 0.000916886 10 1 0.000276869 -0.000123024 0.000152723 11 1 -0.000056193 0.000274163 0.000059735 12 1 0.000276869 -0.000123024 -0.000152723 13 1 -0.000171436 -0.000292071 -0.000767185 14 1 0.000251708 -0.000099585 -0.000148321 15 1 0.000251708 -0.000099585 0.000148321 16 1 -0.000171436 -0.000292071 0.000767185 ------------------------------------------------------------------- Cartesian Forces: Max 0.003379009 RMS 0.001160104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003048283 RMS 0.000538846 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02827 0.00247 0.00748 0.00751 0.01299 Eigenvalues --- 0.01609 0.02538 0.03165 0.03331 0.03817 Eigenvalues --- 0.03969 0.04141 0.04419 0.04924 0.05339 Eigenvalues --- 0.05417 0.05564 0.05659 0.05727 0.06190 Eigenvalues --- 0.06242 0.07241 0.07708 0.10999 0.11020 Eigenvalues --- 0.12429 0.13632 0.21942 0.37542 0.37748 Eigenvalues --- 0.38208 0.38331 0.38473 0.38597 0.38814 Eigenvalues --- 0.38879 0.38885 0.38964 0.40942 0.46142 Eigenvalues --- 0.46437 0.55823 Eigenvectors required to have negative eigenvalues: R2 R7 D20 D36 D17 1 -0.59023 0.56630 0.13623 -0.13623 0.12697 D35 A16 A10 D39 D3 1 -0.12697 -0.11589 -0.11589 -0.11259 0.11259 RFO step: Lambda0=4.312617887D-07 Lambda=-1.25080357D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02872071 RMS(Int)= 0.00054919 Iteration 2 RMS(Cart)= 0.00046308 RMS(Int)= 0.00031547 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00031547 ClnCor: largest displacement from symmetrization is 1.12D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62284 0.00115 0.00000 0.00901 0.00901 2.63185 R2 4.36580 -0.00238 0.00000 -0.17041 -0.17042 4.19538 R3 2.05210 0.00025 0.00000 0.00179 0.00179 2.05389 R4 2.05191 0.00027 0.00000 0.00174 0.00174 2.05364 R5 2.62573 0.00066 0.00000 0.00627 0.00628 2.63201 R6 2.06129 0.00013 0.00000 0.00052 0.00052 2.06181 R7 4.36491 -0.00305 0.00000 -0.17045 -0.17043 4.19447 R8 2.05244 0.00017 0.00000 0.00146 0.00146 2.05390 R9 2.05221 0.00026 0.00000 0.00146 0.00146 2.05367 R10 2.62573 0.00066 0.00000 0.00627 0.00628 2.63201 R11 2.05221 0.00026 0.00000 0.00146 0.00146 2.05367 R12 2.05244 0.00017 0.00000 0.00146 0.00146 2.05390 R13 2.62284 0.00115 0.00000 0.00901 0.00901 2.63185 R14 2.06129 0.00013 0.00000 0.00052 0.00052 2.06181 R15 2.05191 0.00027 0.00000 0.00174 0.00174 2.05364 R16 2.05210 0.00025 0.00000 0.00179 0.00179 2.05389 A1 1.77729 0.00020 0.00000 0.02450 0.02478 1.80207 A2 2.09698 0.00011 0.00000 -0.00510 -0.00564 2.09134 A3 2.08927 -0.00011 0.00000 -0.01092 -0.01167 2.07760 A4 1.77022 -0.00021 0.00000 0.00701 0.00692 1.77714 A5 1.55194 -0.00009 0.00000 0.02293 0.02302 1.57496 A6 2.00836 0.00003 0.00000 -0.00850 -0.00896 1.99940 A7 2.15430 -0.00081 0.00000 -0.01794 -0.01866 2.13565 A8 2.04688 0.00033 0.00000 -0.00028 -0.00121 2.04567 A9 2.04692 0.00032 0.00000 -0.00031 -0.00124 2.04568 A10 1.77724 0.00037 0.00000 0.02470 0.02499 1.80223 A11 2.09533 0.00018 0.00000 -0.00392 -0.00412 2.09121 A12 2.08441 0.00004 0.00000 -0.00640 -0.00704 2.07737 A13 1.78592 -0.00074 0.00000 -0.00786 -0.00796 1.77796 A14 1.55235 -0.00012 0.00000 0.02283 0.02279 1.57513 A15 2.00750 -0.00001 0.00000 -0.00822 -0.00834 1.99916 A16 1.77724 0.00037 0.00000 0.02470 0.02499 1.80223 A17 1.55235 -0.00012 0.00000 0.02283 0.02279 1.57513 A18 1.78592 -0.00074 0.00000 -0.00786 -0.00796 1.77796 A19 2.08441 0.00004 0.00000 -0.00640 -0.00704 2.07737 A20 2.09533 0.00018 0.00000 -0.00392 -0.00412 2.09121 A21 2.00750 -0.00001 0.00000 -0.00822 -0.00834 1.99916 A22 2.15430 -0.00081 0.00000 -0.01794 -0.01866 2.13565 A23 2.04692 0.00032 0.00000 -0.00031 -0.00124 2.04568 A24 2.04688 0.00033 0.00000 -0.00028 -0.00121 2.04567 A25 1.77729 0.00020 0.00000 0.02450 0.02478 1.80207 A26 1.55194 -0.00009 0.00000 0.02293 0.02302 1.57496 A27 1.77022 -0.00021 0.00000 0.00701 0.00692 1.77714 A28 2.08927 -0.00011 0.00000 -0.01092 -0.01167 2.07760 A29 2.09698 0.00011 0.00000 -0.00510 -0.00564 2.09134 A30 2.00836 0.00003 0.00000 -0.00850 -0.00896 1.99940 D1 1.17098 -0.00022 0.00000 -0.04277 -0.04270 1.12828 D2 -1.68102 0.00039 0.00000 0.03180 0.03172 -1.64930 D3 3.10547 -0.00030 0.00000 -0.01917 -0.01917 3.08630 D4 0.25347 0.00031 0.00000 0.05540 0.05525 0.30872 D5 -0.49731 -0.00020 0.00000 -0.08150 -0.08125 -0.57856 D6 2.93387 0.00041 0.00000 -0.00693 -0.00683 2.92704 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09723 0.00011 0.00000 0.00346 0.00324 -2.09398 D9 2.17226 0.00011 0.00000 0.00671 0.00665 2.17891 D10 -2.17226 -0.00011 0.00000 -0.00671 -0.00665 -2.17891 D11 2.01370 0.00000 0.00000 -0.00325 -0.00341 2.01029 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09723 -0.00011 0.00000 -0.00346 -0.00324 2.09398 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01370 0.00000 0.00000 0.00325 0.00341 -2.01029 D16 -1.17095 0.00014 0.00000 0.04267 0.04259 -1.12836 D17 -3.12415 0.00072 0.00000 0.03676 0.03668 -3.08747 D18 0.49649 0.00023 0.00000 0.08237 0.08222 0.57872 D19 1.68105 -0.00047 0.00000 -0.03190 -0.03182 1.64922 D20 -0.27216 0.00011 0.00000 -0.03780 -0.03773 -0.30989 D21 -2.93470 -0.00038 0.00000 0.00780 0.00781 -2.92689 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09233 0.00005 0.00000 0.00115 0.00149 2.09382 D24 -2.17670 -0.00005 0.00000 -0.00263 -0.00249 -2.17919 D25 2.17670 0.00005 0.00000 0.00263 0.00249 2.17919 D26 -2.01415 0.00010 0.00000 0.00378 0.00398 -2.01017 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09233 -0.00005 0.00000 -0.00115 -0.00149 -2.09382 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01415 -0.00010 0.00000 -0.00378 -0.00398 2.01017 D31 1.17095 -0.00014 0.00000 -0.04267 -0.04259 1.12836 D32 -1.68105 0.00047 0.00000 0.03190 0.03182 -1.64922 D33 -0.49649 -0.00023 0.00000 -0.08237 -0.08222 -0.57872 D34 2.93470 0.00038 0.00000 -0.00780 -0.00781 2.92689 D35 3.12415 -0.00072 0.00000 -0.03676 -0.03668 3.08747 D36 0.27216 -0.00011 0.00000 0.03780 0.03773 0.30989 D37 -1.17098 0.00022 0.00000 0.04277 0.04270 -1.12828 D38 0.49731 0.00020 0.00000 0.08150 0.08125 0.57856 D39 -3.10547 0.00030 0.00000 0.01917 0.01917 -3.08630 D40 1.68102 -0.00039 0.00000 -0.03180 -0.03172 1.64930 D41 -2.93387 -0.00041 0.00000 0.00693 0.00683 -2.92704 D42 -0.25347 -0.00031 0.00000 -0.05540 -0.05525 -0.30872 Item Value Threshold Converged? Maximum Force 0.003048 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.100889 0.001800 NO RMS Displacement 0.028684 0.001200 NO Predicted change in Energy=-6.973863D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177012 1.220249 1.110050 2 6 0 -0.413533 0.000001 1.429284 3 6 0 0.176990 -1.220291 1.109810 4 6 0 0.176990 -1.220291 -1.109810 5 6 0 -0.413533 0.000001 -1.429284 6 6 0 0.177012 1.220249 -1.110050 7 1 0 -0.344132 2.147672 1.332732 8 1 0 -1.488205 0.000012 1.617708 9 1 0 -1.488205 0.000012 -1.617708 10 1 0 1.260893 1.298922 -1.114573 11 1 0 -0.344132 2.147672 -1.332732 12 1 0 1.260893 1.298922 1.114573 13 1 0 -0.343828 -2.147691 1.333370 14 1 0 1.260893 -1.298819 1.114523 15 1 0 1.260893 -1.298819 -1.114523 16 1 0 -0.343828 -2.147691 -1.333370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392716 0.000000 3 C 2.440539 1.392801 0.000000 4 C 3.299092 2.878338 2.219620 0.000000 5 C 2.878535 2.858568 2.878338 1.392801 0.000000 6 C 2.220099 2.878535 3.299092 2.440539 1.392716 7 H 1.086873 2.150960 3.415324 4.192941 3.499434 8 H 2.125945 1.091065 2.126023 3.420726 3.230956 9 H 3.420904 3.230956 3.420726 2.126023 1.091065 10 H 2.475870 3.310907 3.531169 2.742499 2.142415 11 H 2.664374 3.499434 4.192941 3.415324 2.150960 12 H 1.086742 2.142415 2.742499 3.531169 3.310907 13 H 3.415284 2.150963 1.086877 2.664667 3.499957 14 H 2.742357 2.142361 1.086754 2.475615 3.310829 15 H 3.531179 3.310829 2.475615 1.086754 2.142361 16 H 4.193399 3.499957 2.664667 1.086877 2.150963 6 7 8 9 10 6 C 0.000000 7 H 2.664374 0.000000 8 H 3.420904 2.450012 0.000000 9 H 2.125945 3.824453 3.235415 0.000000 10 H 1.086742 3.047258 4.087795 3.081859 0.000000 11 H 1.086873 2.665464 3.824453 2.450012 1.828681 12 H 2.475870 1.828681 3.081859 4.087795 2.229146 13 H 4.193399 4.295364 2.450118 3.825060 4.521802 14 H 3.531179 3.808152 3.081834 4.087736 3.423029 15 H 2.742357 4.521445 4.087736 3.081834 2.597741 16 H 3.415284 5.055516 3.825060 2.450118 3.808168 11 12 13 14 15 11 H 0.000000 12 H 3.047258 0.000000 13 H 5.055516 3.808168 0.000000 14 H 4.521445 2.597741 1.828553 0.000000 15 H 3.808152 3.423029 3.047604 2.229046 0.000000 16 H 4.295364 4.521802 2.666740 3.047604 1.828553 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177504 -1.220257 1.110050 2 6 0 0.413030 -0.000004 1.429284 3 6 0 -0.177504 1.220283 1.109810 4 6 0 -0.177504 1.220283 -1.109810 5 6 0 0.413030 -0.000004 -1.429284 6 6 0 -0.177504 -1.220257 -1.110050 7 1 0 0.343648 -2.147676 1.332732 8 1 0 1.487702 -0.000005 1.617708 9 1 0 1.487702 -0.000005 -1.617708 10 1 0 -1.261384 -1.298940 -1.114573 11 1 0 0.343648 -2.147676 -1.332732 12 1 0 -1.261384 -1.298940 1.114573 13 1 0 0.343305 2.147688 1.333370 14 1 0 -1.261408 1.298801 1.114523 15 1 0 -1.261408 1.298801 -1.114523 16 1 0 0.343305 2.147688 -1.333370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4400738 3.5450262 2.2715854 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8923926520 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Two\Section g(boat)\Molecule template from E\BoatTS_Twomoleculesetup_properconformer_firsttrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974677 0.000000 0.000000 -0.223620 Ang= -25.84 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543080271 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0102 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 6 -0.000174360 -0.000104334 -0.000494644 2 6 0.000324370 0.000025001 0.000428952 3 6 -0.000134880 0.000083004 -0.000521916 4 6 -0.000134880 0.000083004 0.000521916 5 6 0.000324370 0.000025001 -0.000428952 6 6 -0.000174360 -0.000104334 0.000494644 7 1 0.000030537 -0.000009475 0.000038635 8 1 -0.000009661 -0.000000799 -0.000107214 9 1 -0.000009661 -0.000000799 0.000107214 10 1 -0.000024529 0.000017791 -0.000092177 11 1 0.000030537 -0.000009475 -0.000038635 12 1 -0.000024529 0.000017791 0.000092177 13 1 0.000013385 0.000006087 0.000001196 14 1 -0.000024862 -0.000017275 0.000094981 15 1 -0.000024862 -0.000017275 -0.000094981 16 1 0.000013385 0.000006087 -0.000001196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521916 RMS 0.000194396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267477 RMS 0.000056880 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02788 0.00248 0.00748 0.00801 0.01300 Eigenvalues --- 0.01572 0.02540 0.03164 0.03332 0.03859 Eigenvalues --- 0.03972 0.04143 0.04422 0.05326 0.05418 Eigenvalues --- 0.05488 0.05567 0.05662 0.05952 0.06190 Eigenvalues --- 0.06734 0.07249 0.07889 0.11014 0.11049 Eigenvalues --- 0.12545 0.13664 0.22683 0.37508 0.37748 Eigenvalues --- 0.38208 0.38332 0.38458 0.38598 0.38814 Eigenvalues --- 0.38883 0.38885 0.38993 0.40961 0.46158 Eigenvalues --- 0.46443 0.55799 Eigenvectors required to have negative eigenvalues: R2 R7 D20 D36 D17 1 0.59370 -0.57726 -0.13679 0.13679 -0.12334 D35 D39 D3 A16 A10 1 0.12334 0.11022 -0.11022 0.11013 0.11013 RFO step: Lambda0=1.220517524D-07 Lambda=-2.61655314D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00378461 RMS(Int)= 0.00001492 Iteration 2 RMS(Cart)= 0.00001202 RMS(Int)= 0.00001034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001034 ClnCor: largest displacement from symmetrization is 1.20D-07 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63185 -0.00012 0.00000 0.00118 0.00118 2.63303 R2 4.19538 -0.00020 0.00000 -0.02822 -0.02822 4.16716 R3 2.05389 -0.00001 0.00000 0.00015 0.00015 2.05405 R4 2.05364 -0.00002 0.00000 0.00015 0.00015 2.05380 R5 2.63201 -0.00009 0.00000 0.00049 0.00049 2.63250 R6 2.06181 -0.00001 0.00000 0.00004 0.00004 2.06185 R7 4.19447 -0.00027 0.00000 -0.02380 -0.02380 4.17068 R8 2.05390 -0.00001 0.00000 0.00015 0.00015 2.05405 R9 2.05367 -0.00002 0.00000 0.00012 0.00012 2.05379 R10 2.63201 -0.00009 0.00000 0.00049 0.00049 2.63250 R11 2.05367 -0.00002 0.00000 0.00012 0.00012 2.05379 R12 2.05390 -0.00001 0.00000 0.00015 0.00015 2.05405 R13 2.63185 -0.00012 0.00000 0.00118 0.00118 2.63303 R14 2.06181 -0.00001 0.00000 0.00004 0.00004 2.06185 R15 2.05364 -0.00002 0.00000 0.00015 0.00015 2.05380 R16 2.05389 -0.00001 0.00000 0.00015 0.00015 2.05405 A1 1.80207 0.00001 0.00000 0.00467 0.00467 1.80674 A2 2.09134 -0.00001 0.00000 -0.00165 -0.00168 2.08966 A3 2.07760 -0.00002 0.00000 -0.00193 -0.00196 2.07564 A4 1.77714 0.00003 0.00000 0.00202 0.00203 1.77917 A5 1.57496 0.00004 0.00000 0.00472 0.00473 1.57968 A6 1.99940 -0.00002 0.00000 -0.00220 -0.00222 1.99718 A7 2.13565 0.00005 0.00000 -0.00199 -0.00201 2.13364 A8 2.04567 -0.00004 0.00000 -0.00094 -0.00096 2.04471 A9 2.04568 -0.00004 0.00000 -0.00098 -0.00101 2.04467 A10 1.80223 0.00002 0.00000 0.00387 0.00387 1.80610 A11 2.09121 0.00000 0.00000 -0.00129 -0.00131 2.08990 A12 2.07737 -0.00002 0.00000 -0.00141 -0.00143 2.07594 A13 1.77796 0.00000 0.00000 0.00106 0.00106 1.77902 A14 1.57513 0.00004 0.00000 0.00401 0.00401 1.57914 A15 1.99916 -0.00001 0.00000 -0.00183 -0.00184 1.99732 A16 1.80223 0.00002 0.00000 0.00387 0.00387 1.80610 A17 1.57513 0.00004 0.00000 0.00401 0.00401 1.57914 A18 1.77796 0.00000 0.00000 0.00106 0.00106 1.77902 A19 2.07737 -0.00002 0.00000 -0.00141 -0.00143 2.07594 A20 2.09121 0.00000 0.00000 -0.00129 -0.00131 2.08990 A21 1.99916 -0.00001 0.00000 -0.00183 -0.00184 1.99732 A22 2.13565 0.00005 0.00000 -0.00199 -0.00201 2.13364 A23 2.04568 -0.00004 0.00000 -0.00098 -0.00101 2.04467 A24 2.04567 -0.00004 0.00000 -0.00094 -0.00096 2.04471 A25 1.80207 0.00001 0.00000 0.00467 0.00467 1.80674 A26 1.57496 0.00004 0.00000 0.00472 0.00473 1.57968 A27 1.77714 0.00003 0.00000 0.00202 0.00203 1.77917 A28 2.07760 -0.00002 0.00000 -0.00193 -0.00196 2.07564 A29 2.09134 -0.00001 0.00000 -0.00165 -0.00168 2.08966 A30 1.99940 -0.00002 0.00000 -0.00220 -0.00222 1.99718 D1 1.12828 -0.00007 0.00000 -0.00774 -0.00774 1.12053 D2 -1.64930 0.00004 0.00000 0.00464 0.00464 -1.64467 D3 3.08630 -0.00003 0.00000 -0.00268 -0.00269 3.08361 D4 0.30872 0.00008 0.00000 0.00970 0.00970 0.31842 D5 -0.57856 -0.00012 0.00000 -0.01551 -0.01550 -0.59406 D6 2.92704 -0.00001 0.00000 -0.00312 -0.00312 2.92392 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09398 0.00000 0.00000 0.00005 0.00004 -2.09394 D9 2.17891 0.00001 0.00000 0.00100 0.00099 2.17990 D10 -2.17891 -0.00001 0.00000 -0.00099 -0.00099 -2.17990 D11 2.01029 0.00000 0.00000 -0.00095 -0.00095 2.00934 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09398 0.00000 0.00000 -0.00005 -0.00004 2.09394 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01029 0.00000 0.00000 0.00095 0.00095 -2.00934 D16 -1.12836 0.00006 0.00000 0.00814 0.00814 -1.12022 D17 -3.08747 0.00005 0.00000 0.00469 0.00469 -3.08278 D18 0.57872 0.00012 0.00000 0.01475 0.01474 0.59346 D19 1.64922 -0.00004 0.00000 -0.00423 -0.00423 1.64499 D20 -0.30989 -0.00006 0.00000 -0.00769 -0.00768 -0.31757 D21 -2.92689 0.00001 0.00000 0.00237 0.00237 -2.92452 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09382 0.00000 0.00000 0.00018 0.00019 2.09401 D24 -2.17919 0.00000 0.00000 -0.00065 -0.00064 -2.17984 D25 2.17919 0.00000 0.00000 0.00065 0.00064 2.17984 D26 -2.01017 0.00000 0.00000 0.00083 0.00083 -2.00934 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09382 0.00000 0.00000 -0.00018 -0.00019 -2.09401 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01017 0.00000 0.00000 -0.00083 -0.00083 2.00934 D31 1.12836 -0.00006 0.00000 -0.00814 -0.00814 1.12022 D32 -1.64922 0.00004 0.00000 0.00423 0.00423 -1.64499 D33 -0.57872 -0.00012 0.00000 -0.01475 -0.01474 -0.59346 D34 2.92689 -0.00001 0.00000 -0.00237 -0.00237 2.92452 D35 3.08747 -0.00005 0.00000 -0.00469 -0.00469 3.08278 D36 0.30989 0.00006 0.00000 0.00769 0.00768 0.31757 D37 -1.12828 0.00007 0.00000 0.00774 0.00774 -1.12053 D38 0.57856 0.00012 0.00000 0.01551 0.01550 0.59406 D39 -3.08630 0.00003 0.00000 0.00268 0.00269 -3.08361 D40 1.64930 -0.00004 0.00000 -0.00464 -0.00464 1.64467 D41 -2.92704 0.00001 0.00000 0.00312 0.00312 -2.92392 D42 -0.30872 -0.00008 0.00000 -0.00970 -0.00970 -0.31842 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.014108 0.001800 NO RMS Displacement 0.003786 0.001200 NO Predicted change in Energy=-1.306416D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176623 1.220011 1.102584 2 6 0 -0.412287 -0.000030 1.428292 3 6 0 0.176717 -1.219953 1.103514 4 6 0 0.176717 -1.219953 -1.103514 5 6 0 -0.412287 -0.000030 -1.428292 6 6 0 0.176623 1.220011 -1.102584 7 1 0 -0.344363 2.147095 1.327438 8 1 0 -1.487391 -0.000080 1.614356 9 1 0 -1.487391 -0.000080 -1.614356 10 1 0 1.260473 1.299751 -1.112243 11 1 0 -0.344363 2.147095 -1.327438 12 1 0 1.260473 1.299751 1.112243 13 1 0 -0.344253 -2.147087 1.328214 14 1 0 1.260571 -1.299654 1.112586 15 1 0 1.260571 -1.299654 -1.112586 16 1 0 -0.344253 -2.147087 -1.328214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393342 0.000000 3 C 2.439965 1.393061 0.000000 4 C 3.289422 2.871442 2.207028 0.000000 5 C 2.870653 2.856584 2.871442 1.393061 0.000000 6 C 2.205168 2.870653 3.289422 2.439965 1.393342 7 H 1.086954 2.150566 3.414481 4.185459 3.494111 8 H 2.125905 1.091085 2.125630 3.412355 3.227004 9 H 3.411646 3.227004 3.412355 2.125630 1.091085 10 H 2.467093 3.307851 3.526049 2.742902 2.141832 11 H 2.652530 3.494111 4.185459 3.414481 2.150566 12 H 1.086822 2.141832 2.742902 3.526049 3.307851 13 H 3.414611 2.150464 1.086958 2.654107 3.494683 14 H 2.742947 2.141763 1.086818 2.468237 3.308102 15 H 3.525711 3.308102 2.468237 1.086818 2.141763 16 H 4.185384 3.494683 2.654107 1.086958 2.150464 6 7 8 9 10 6 C 0.000000 7 H 2.652530 0.000000 8 H 3.411646 2.449325 0.000000 9 H 2.125905 3.817201 3.228713 0.000000 10 H 1.086822 3.040647 4.083462 3.080979 0.000000 11 H 1.086954 2.654876 3.817201 2.449325 1.827511 12 H 2.467093 1.827511 3.080979 4.083462 2.224487 13 H 4.185384 4.294182 2.449139 3.817738 4.517928 14 H 3.525711 3.808156 3.080902 4.083675 3.421517 15 H 2.742947 4.517700 4.083675 3.080902 2.599406 16 H 3.414611 5.049008 3.817738 2.449139 3.808213 11 12 13 14 15 11 H 0.000000 12 H 3.040647 0.000000 13 H 5.049008 3.808213 0.000000 14 H 4.517700 2.599406 1.827593 0.000000 15 H 3.808156 3.421517 3.041563 2.225173 0.000000 16 H 4.294182 4.517928 2.656427 3.041563 1.827593 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177046 -1.219996 1.102584 2 6 0 0.411911 0.000023 1.428292 3 6 0 -0.177046 1.219968 1.103514 4 6 0 -0.177046 1.219968 -1.103514 5 6 0 0.411911 0.000023 -1.428292 6 6 0 -0.177046 -1.219996 -1.102584 7 1 0 0.343904 -2.147100 1.327438 8 1 0 1.487015 0.000031 1.614356 9 1 0 1.487015 0.000031 -1.614356 10 1 0 -1.260899 -1.299694 -1.112243 11 1 0 0.343904 -2.147100 -1.327438 12 1 0 -1.260899 -1.299694 1.112243 13 1 0 0.343960 2.147082 1.328214 14 1 0 -1.260897 1.299711 1.112586 15 1 0 -1.260897 1.299711 -1.112586 16 1 0 0.343960 2.147082 -1.328214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4429240 3.5683997 2.2811324 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1705485739 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Two\Section g(boat)\Molecule template from E\BoatTS_Twomoleculesetup_properconformer_firsttrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000012 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.543093042 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0102 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 6 -0.000004031 0.000033941 -0.000122118 2 6 0.000023573 -0.000049872 0.000009724 3 6 -0.000015971 -0.000000371 0.000088362 4 6 -0.000015971 -0.000000371 -0.000088362 5 6 0.000023573 -0.000049872 -0.000009724 6 6 -0.000004031 0.000033941 0.000122118 7 1 -0.000001239 0.000011099 0.000029021 8 1 -0.000018088 0.000006503 0.000025557 9 1 -0.000018088 0.000006503 -0.000025557 10 1 0.000010028 0.000015302 -0.000060183 11 1 -0.000001239 0.000011099 -0.000029021 12 1 0.000010028 0.000015302 0.000060183 13 1 -0.000002853 -0.000005261 0.000019428 14 1 0.000008580 -0.000011341 0.000018111 15 1 0.000008580 -0.000011341 -0.000018111 16 1 -0.000002853 -0.000005261 -0.000019428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122118 RMS 0.000037733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127150 RMS 0.000022538 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03489 0.00248 0.00748 0.00811 0.01300 Eigenvalues --- 0.01651 0.02540 0.03170 0.03332 0.03760 Eigenvalues --- 0.03972 0.04143 0.04422 0.05302 0.05418 Eigenvalues --- 0.05497 0.05567 0.05662 0.05844 0.06166 Eigenvalues --- 0.06628 0.07250 0.07837 0.11014 0.11050 Eigenvalues --- 0.12551 0.13664 0.22544 0.37480 0.37748 Eigenvalues --- 0.38208 0.38332 0.38432 0.38599 0.38814 Eigenvalues --- 0.38883 0.38885 0.38995 0.40983 0.46159 Eigenvalues --- 0.46443 0.55486 Eigenvectors required to have negative eigenvalues: R2 R7 D20 D36 D17 1 -0.61063 0.54946 0.13475 -0.13475 0.12765 D35 A16 A10 D33 D18 1 -0.12765 -0.10653 -0.10653 0.10554 -0.10554 RFO step: Lambda0=2.845747963D-07 Lambda=-4.46240087D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056652 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 5.79D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63303 0.00006 0.00000 -0.00016 -0.00016 2.63287 R2 4.16716 0.00000 0.00000 0.00279 0.00279 4.16995 R3 2.05405 0.00002 0.00000 0.00003 0.00003 2.05408 R4 2.05380 0.00001 0.00000 0.00003 0.00003 2.05383 R5 2.63250 0.00001 0.00000 0.00026 0.00026 2.63276 R6 2.06185 0.00002 0.00000 0.00006 0.00006 2.06191 R7 4.17068 0.00013 0.00000 -0.00012 -0.00012 4.17056 R8 2.05405 0.00001 0.00000 0.00003 0.00003 2.05408 R9 2.05379 0.00001 0.00000 0.00003 0.00003 2.05382 R10 2.63250 0.00001 0.00000 0.00026 0.00026 2.63276 R11 2.05379 0.00001 0.00000 0.00003 0.00003 2.05382 R12 2.05405 0.00001 0.00000 0.00003 0.00003 2.05408 R13 2.63303 0.00006 0.00000 -0.00016 -0.00016 2.63287 R14 2.06185 0.00002 0.00000 0.00006 0.00006 2.06191 R15 2.05380 0.00001 0.00000 0.00003 0.00003 2.05383 R16 2.05405 0.00002 0.00000 0.00003 0.00003 2.05408 A1 1.80674 0.00000 0.00000 -0.00034 -0.00034 1.80640 A2 2.08966 -0.00001 0.00000 -0.00013 -0.00013 2.08953 A3 2.07564 -0.00001 0.00000 0.00024 0.00024 2.07588 A4 1.77917 0.00002 0.00000 0.00022 0.00022 1.77939 A5 1.57968 0.00003 0.00000 0.00011 0.00011 1.57980 A6 1.99718 -0.00001 0.00000 -0.00009 -0.00009 1.99708 A7 2.13364 0.00004 0.00000 0.00036 0.00036 2.13400 A8 2.04471 -0.00002 0.00000 -0.00017 -0.00017 2.04454 A9 2.04467 -0.00001 0.00000 -0.00006 -0.00006 2.04461 A10 1.80610 -0.00002 0.00000 0.00019 0.00019 1.80629 A11 2.08990 -0.00001 0.00000 -0.00030 -0.00030 2.08960 A12 2.07594 0.00000 0.00000 -0.00012 -0.00013 2.07582 A13 1.77902 0.00002 0.00000 0.00068 0.00068 1.77970 A14 1.57914 0.00001 0.00000 0.00039 0.00039 1.57954 A15 1.99732 -0.00001 0.00000 -0.00022 -0.00022 1.99710 A16 1.80610 -0.00002 0.00000 0.00019 0.00019 1.80629 A17 1.57914 0.00001 0.00000 0.00039 0.00039 1.57954 A18 1.77902 0.00002 0.00000 0.00068 0.00068 1.77970 A19 2.07594 0.00000 0.00000 -0.00012 -0.00013 2.07582 A20 2.08990 -0.00001 0.00000 -0.00030 -0.00030 2.08960 A21 1.99732 -0.00001 0.00000 -0.00022 -0.00022 1.99710 A22 2.13364 0.00004 0.00000 0.00036 0.00036 2.13400 A23 2.04467 -0.00001 0.00000 -0.00006 -0.00006 2.04461 A24 2.04471 -0.00002 0.00000 -0.00017 -0.00017 2.04454 A25 1.80674 0.00000 0.00000 -0.00034 -0.00034 1.80640 A26 1.57968 0.00003 0.00000 0.00011 0.00011 1.57980 A27 1.77917 0.00002 0.00000 0.00022 0.00022 1.77939 A28 2.07564 -0.00001 0.00000 0.00024 0.00024 2.07588 A29 2.08966 -0.00001 0.00000 -0.00013 -0.00013 2.08953 A30 1.99718 -0.00001 0.00000 -0.00009 -0.00009 1.99708 D1 1.12053 0.00000 0.00000 -0.00018 -0.00018 1.12035 D2 -1.64467 0.00000 0.00000 -0.00056 -0.00056 -1.64522 D3 3.08361 0.00002 0.00000 -0.00021 -0.00021 3.08340 D4 0.31842 0.00001 0.00000 -0.00059 -0.00059 0.31783 D5 -0.59406 -0.00004 0.00000 -0.00019 -0.00019 -0.59426 D6 2.92392 -0.00004 0.00000 -0.00057 -0.00057 2.92335 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09394 0.00000 0.00000 -0.00023 -0.00023 -2.09418 D9 2.17990 0.00000 0.00000 -0.00019 -0.00019 2.17972 D10 -2.17990 0.00000 0.00000 0.00019 0.00019 -2.17972 D11 2.00934 0.00000 0.00000 -0.00005 -0.00005 2.00929 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09394 0.00000 0.00000 0.00023 0.00023 2.09418 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00934 0.00000 0.00000 0.00005 0.00005 -2.00929 D16 -1.12022 0.00001 0.00000 -0.00008 -0.00008 -1.12030 D17 -3.08278 -0.00001 0.00000 -0.00092 -0.00092 -3.08370 D18 0.59346 0.00001 0.00000 0.00046 0.00046 0.59391 D19 1.64499 0.00001 0.00000 0.00027 0.00027 1.64527 D20 -0.31757 0.00000 0.00000 -0.00057 -0.00057 -0.31814 D21 -2.92452 0.00001 0.00000 0.00081 0.00081 -2.92371 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09401 0.00000 0.00000 0.00001 0.00001 2.09402 D24 -2.17984 0.00000 0.00000 -0.00005 -0.00005 -2.17988 D25 2.17984 0.00000 0.00000 0.00005 0.00005 2.17988 D26 -2.00934 0.00000 0.00000 0.00006 0.00006 -2.00928 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09401 0.00000 0.00000 -0.00001 -0.00001 -2.09402 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00934 0.00000 0.00000 -0.00006 -0.00006 2.00928 D31 1.12022 -0.00001 0.00000 0.00008 0.00008 1.12030 D32 -1.64499 -0.00001 0.00000 -0.00027 -0.00027 -1.64527 D33 -0.59346 -0.00001 0.00000 -0.00046 -0.00046 -0.59391 D34 2.92452 -0.00001 0.00000 -0.00081 -0.00081 2.92371 D35 3.08278 0.00001 0.00000 0.00092 0.00092 3.08370 D36 0.31757 0.00000 0.00000 0.00057 0.00057 0.31814 D37 -1.12053 0.00000 0.00000 0.00018 0.00018 -1.12035 D38 0.59406 0.00004 0.00000 0.00019 0.00019 0.59426 D39 -3.08361 -0.00002 0.00000 0.00021 0.00021 -3.08340 D40 1.64467 0.00000 0.00000 0.00056 0.00056 1.64522 D41 -2.92392 0.00004 0.00000 0.00057 0.00057 -2.92335 D42 -0.31842 -0.00001 0.00000 0.00059 0.00059 -0.31783 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001839 0.001800 NO RMS Displacement 0.000567 0.001200 YES Predicted change in Energy=-8.083072D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176662 1.220113 1.103321 2 6 0 -0.412103 -0.000028 1.428550 3 6 0 0.176672 -1.220139 1.103483 4 6 0 0.176672 -1.220139 -1.103483 5 6 0 -0.412103 -0.000028 -1.428550 6 6 0 0.176662 1.220113 -1.103321 7 1 0 -0.344601 2.147005 1.328411 8 1 0 -1.487177 0.000003 1.614955 9 1 0 -1.487177 0.000003 -1.614955 10 1 0 1.260498 1.300247 -1.113106 11 1 0 -0.344601 2.147005 -1.328411 12 1 0 1.260498 1.300247 1.113106 13 1 0 -0.344385 -2.147065 1.328911 14 1 0 1.260523 -1.300082 1.112984 15 1 0 1.260523 -1.300082 -1.112984 16 1 0 -0.344385 -2.147065 -1.328911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393256 0.000000 3 C 2.440252 1.393196 0.000000 4 C 3.290109 2.871675 2.206966 0.000000 5 C 2.871544 2.857101 2.871675 1.393196 0.000000 6 C 2.206643 2.871544 3.290109 2.440252 1.393256 7 H 1.086972 2.150427 3.414671 4.186107 3.495017 8 H 2.125747 1.091115 2.125733 3.412777 3.227803 9 H 3.412632 3.227803 3.412777 2.125733 1.091115 10 H 2.468536 3.308825 3.527080 2.743560 2.141918 11 H 2.654085 3.495017 4.186107 3.414671 2.150427 12 H 1.086838 2.141918 2.743560 3.527080 3.308825 13 H 3.414714 2.150414 1.086972 2.654663 3.495418 14 H 2.743398 2.141821 1.086837 2.468572 3.308657 15 H 3.526776 3.308657 2.468572 1.086837 2.141821 16 H 4.186303 3.495418 2.654663 1.086972 2.150414 6 7 8 9 10 6 C 0.000000 7 H 2.654085 0.000000 8 H 3.412632 2.448920 0.000000 9 H 2.125747 3.818181 3.229910 0.000000 10 H 1.086838 3.042095 4.084442 3.080942 0.000000 11 H 1.086972 2.656822 3.818181 2.448920 1.827483 12 H 2.468536 1.827483 3.080942 4.084442 2.226211 13 H 4.186303 4.294070 2.449019 3.818668 4.519187 14 H 3.526776 3.808575 3.080917 4.084327 3.423038 15 H 2.743398 4.518765 4.084327 3.080917 2.600330 16 H 3.414714 5.049792 3.818668 2.449019 3.808698 11 12 13 14 15 11 H 0.000000 12 H 3.042095 0.000000 13 H 5.049792 3.808698 0.000000 14 H 4.518765 2.600330 1.827494 0.000000 15 H 3.808575 3.423038 3.042361 2.225967 0.000000 16 H 4.294070 4.519187 2.657823 3.042361 1.827494 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177004 -1.220122 1.103321 2 6 0 0.411766 0.000017 1.428550 3 6 0 -0.177004 1.220130 1.103483 4 6 0 -0.177004 1.220130 -1.103483 5 6 0 0.411766 0.000017 -1.428550 6 6 0 -0.177004 -1.220122 -1.103321 7 1 0 0.344255 -2.147016 1.328411 8 1 0 1.486840 -0.000018 1.614955 9 1 0 1.486840 -0.000018 -1.614955 10 1 0 -1.260840 -1.300252 -1.113106 11 1 0 0.344255 -2.147016 -1.328411 12 1 0 -1.260840 -1.300252 1.113106 13 1 0 0.344056 2.147054 1.328911 14 1 0 -1.260855 1.300078 1.112984 15 1 0 -1.260855 1.300078 -1.112984 16 1 0 0.344056 2.147054 -1.328911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422902 3.5666598 2.2801614 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1420783274 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Two\Section g(boat)\Molecule template from E\BoatTS_Twomoleculesetup_properconformer_firsttrail.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000009 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.543093063 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0102 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 6 -0.000002574 0.000003071 -0.000020245 2 6 -0.000003983 0.000000799 -0.000021542 3 6 0.000010999 0.000005733 0.000033201 4 6 0.000010999 0.000005733 -0.000033201 5 6 -0.000003983 0.000000799 0.000021542 6 6 -0.000002574 0.000003071 0.000020245 7 1 -0.000001824 0.000005190 0.000002495 8 1 -0.000005380 -0.000002680 0.000008432 9 1 -0.000005380 -0.000002680 -0.000008432 10 1 0.000005545 -0.000002269 0.000003548 11 1 -0.000001824 0.000005190 -0.000002495 12 1 0.000005545 -0.000002269 -0.000003548 13 1 -0.000008357 -0.000005749 -0.000015803 14 1 0.000005574 -0.000004094 -0.000003998 15 1 0.000005574 -0.000004094 0.000003998 16 1 -0.000008357 -0.000005749 0.000015803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033201 RMS 0.000010746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020880 RMS 0.000004683 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03336 0.00248 0.00748 0.00784 0.01300 Eigenvalues --- 0.01508 0.02540 0.03170 0.03332 0.03972 Eigenvalues --- 0.04010 0.04143 0.04422 0.05311 0.05418 Eigenvalues --- 0.05499 0.05567 0.05662 0.05809 0.06176 Eigenvalues --- 0.06705 0.07247 0.07889 0.11014 0.11050 Eigenvalues --- 0.12545 0.13664 0.22112 0.37391 0.37748 Eigenvalues --- 0.38208 0.38332 0.38404 0.38599 0.38814 Eigenvalues --- 0.38883 0.38885 0.38985 0.40976 0.46159 Eigenvalues --- 0.46443 0.54891 Eigenvectors required to have negative eigenvalues: R2 R7 D20 D36 D17 1 -0.59458 0.57517 0.11054 -0.11054 0.10782 D35 A16 A10 A1 A25 1 -0.10782 -0.10684 -0.10684 0.10418 0.10418 RFO step: Lambda0=1.299749263D-08 Lambda=-2.28654099D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011044 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.41D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63287 0.00001 0.00000 -0.00006 -0.00006 2.63282 R2 4.16995 -0.00002 0.00000 0.00041 0.00041 4.17037 R3 2.05408 0.00001 0.00000 0.00001 0.00001 2.05409 R4 2.05383 0.00001 0.00000 0.00001 0.00001 2.05384 R5 2.63276 0.00000 0.00000 0.00007 0.00007 2.63283 R6 2.06191 0.00001 0.00000 0.00001 0.00001 2.06192 R7 4.17056 0.00000 0.00000 -0.00039 -0.00039 4.17017 R8 2.05408 0.00001 0.00000 0.00001 0.00001 2.05409 R9 2.05382 0.00001 0.00000 0.00001 0.00001 2.05384 R10 2.63276 0.00000 0.00000 0.00007 0.00007 2.63283 R11 2.05382 0.00001 0.00000 0.00001 0.00001 2.05384 R12 2.05408 0.00001 0.00000 0.00001 0.00001 2.05409 R13 2.63287 0.00001 0.00000 -0.00006 -0.00006 2.63282 R14 2.06191 0.00001 0.00000 0.00001 0.00001 2.06192 R15 2.05383 0.00001 0.00000 0.00001 0.00001 2.05384 R16 2.05408 0.00001 0.00000 0.00001 0.00001 2.05409 A1 1.80640 0.00000 0.00000 -0.00010 -0.00010 1.80630 A2 2.08953 0.00000 0.00000 0.00006 0.00006 2.08959 A3 2.07588 0.00000 0.00000 0.00003 0.00003 2.07592 A4 1.77939 0.00000 0.00000 -0.00001 -0.00001 1.77937 A5 1.57980 0.00000 0.00000 -0.00015 -0.00015 1.57965 A6 1.99708 0.00000 0.00000 0.00004 0.00004 1.99713 A7 2.13400 0.00000 0.00000 -0.00002 -0.00002 2.13398 A8 2.04454 0.00000 0.00000 0.00004 0.00004 2.04459 A9 2.04461 0.00000 0.00000 0.00003 0.00003 2.04464 A10 1.80629 0.00000 0.00000 0.00005 0.00005 1.80634 A11 2.08960 0.00000 0.00000 0.00000 0.00000 2.08961 A12 2.07582 0.00000 0.00000 0.00004 0.00004 2.07585 A13 1.77970 -0.00001 0.00000 -0.00020 -0.00020 1.77950 A14 1.57954 0.00000 0.00000 0.00004 0.00004 1.57958 A15 1.99710 0.00000 0.00000 0.00002 0.00002 1.99712 A16 1.80629 0.00000 0.00000 0.00005 0.00005 1.80634 A17 1.57954 0.00000 0.00000 0.00004 0.00004 1.57958 A18 1.77970 -0.00001 0.00000 -0.00020 -0.00020 1.77950 A19 2.07582 0.00000 0.00000 0.00004 0.00004 2.07585 A20 2.08960 0.00000 0.00000 0.00000 0.00000 2.08961 A21 1.99710 0.00000 0.00000 0.00002 0.00002 1.99712 A22 2.13400 0.00000 0.00000 -0.00002 -0.00002 2.13398 A23 2.04461 0.00000 0.00000 0.00003 0.00003 2.04464 A24 2.04454 0.00000 0.00000 0.00004 0.00004 2.04459 A25 1.80640 0.00000 0.00000 -0.00010 -0.00010 1.80630 A26 1.57980 0.00000 0.00000 -0.00015 -0.00015 1.57965 A27 1.77939 0.00000 0.00000 -0.00001 -0.00001 1.77937 A28 2.07588 0.00000 0.00000 0.00003 0.00003 2.07592 A29 2.08953 0.00000 0.00000 0.00006 0.00006 2.08959 A30 1.99708 0.00000 0.00000 0.00004 0.00004 1.99713 D1 1.12035 0.00000 0.00000 0.00003 0.00003 1.12038 D2 -1.64522 0.00000 0.00000 -0.00015 -0.00015 -1.64537 D3 3.08340 0.00000 0.00000 -0.00003 -0.00003 3.08337 D4 0.31783 0.00000 0.00000 -0.00021 -0.00021 0.31762 D5 -0.59426 0.00000 0.00000 0.00025 0.00025 -0.59401 D6 2.92335 0.00000 0.00000 0.00007 0.00007 2.92342 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09418 0.00000 0.00000 0.00002 0.00002 -2.09416 D9 2.17972 0.00000 0.00000 0.00001 0.00001 2.17973 D10 -2.17972 0.00000 0.00000 -0.00001 -0.00001 -2.17973 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09418 0.00000 0.00000 -0.00002 -0.00002 2.09416 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 -1.12030 0.00000 0.00000 -0.00010 -0.00010 -1.12040 D17 -3.08370 0.00001 0.00000 0.00011 0.00011 -3.08359 D18 0.59391 0.00000 0.00000 -0.00002 -0.00002 0.59390 D19 1.64527 0.00000 0.00000 0.00008 0.00008 1.64535 D20 -0.31814 0.00001 0.00000 0.00030 0.00030 -0.31784 D21 -2.92371 0.00000 0.00000 0.00016 0.00016 -2.92354 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09402 0.00000 0.00000 0.00005 0.00005 2.09407 D24 -2.17988 0.00000 0.00000 0.00006 0.00006 -2.17982 D25 2.17988 0.00000 0.00000 -0.00006 -0.00006 2.17982 D26 -2.00928 0.00000 0.00000 -0.00001 -0.00001 -2.00929 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09402 0.00000 0.00000 -0.00005 -0.00005 -2.09407 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00928 0.00000 0.00000 0.00001 0.00001 2.00929 D31 1.12030 0.00000 0.00000 0.00010 0.00010 1.12040 D32 -1.64527 0.00000 0.00000 -0.00008 -0.00008 -1.64535 D33 -0.59391 0.00000 0.00000 0.00002 0.00002 -0.59390 D34 2.92371 0.00000 0.00000 -0.00016 -0.00016 2.92354 D35 3.08370 -0.00001 0.00000 -0.00011 -0.00011 3.08359 D36 0.31814 -0.00001 0.00000 -0.00030 -0.00030 0.31784 D37 -1.12035 0.00000 0.00000 -0.00003 -0.00003 -1.12038 D38 0.59426 0.00000 0.00000 -0.00025 -0.00025 0.59401 D39 -3.08340 0.00000 0.00000 0.00003 0.00003 -3.08337 D40 1.64522 0.00000 0.00000 0.00015 0.00015 1.64537 D41 -2.92335 0.00000 0.00000 -0.00007 -0.00007 -2.92342 D42 -0.31783 0.00000 0.00000 0.00021 0.00021 -0.31762 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000596 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-4.933959D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.207 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4991 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7215 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9393 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9513 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5158 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4245 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2692 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1437 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1473 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4929 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7254 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9354 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9695 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5009 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4255 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4929 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5009 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9695 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9354 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7254 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4255 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2692 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1473 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1437 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4991 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5158 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9513 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9393 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7215 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4245 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1914 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2644 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6659 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2101 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0483 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.4958 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9876 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8885 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8885 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1239 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9876 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1239 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1884 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6832 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0287 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2668 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.228 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5161 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9784 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8982 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8982 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1234 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9784 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1234 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1884 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2668 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0287 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5161 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6832 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.228 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1914 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0483 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6659 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2644 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.4958 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2101 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176662 1.220113 1.103321 2 6 0 -0.412103 -0.000028 1.428550 3 6 0 0.176672 -1.220139 1.103483 4 6 0 0.176672 -1.220139 -1.103483 5 6 0 -0.412103 -0.000028 -1.428550 6 6 0 0.176662 1.220113 -1.103321 7 1 0 -0.344601 2.147005 1.328411 8 1 0 -1.487177 0.000003 1.614955 9 1 0 -1.487177 0.000003 -1.614955 10 1 0 1.260498 1.300247 -1.113106 11 1 0 -0.344601 2.147005 -1.328411 12 1 0 1.260498 1.300247 1.113106 13 1 0 -0.344385 -2.147065 1.328911 14 1 0 1.260523 -1.300082 1.112984 15 1 0 1.260523 -1.300082 -1.112984 16 1 0 -0.344385 -2.147065 -1.328911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393256 0.000000 3 C 2.440252 1.393196 0.000000 4 C 3.290109 2.871675 2.206966 0.000000 5 C 2.871544 2.857101 2.871675 1.393196 0.000000 6 C 2.206643 2.871544 3.290109 2.440252 1.393256 7 H 1.086972 2.150427 3.414671 4.186107 3.495017 8 H 2.125747 1.091115 2.125733 3.412777 3.227803 9 H 3.412632 3.227803 3.412777 2.125733 1.091115 10 H 2.468536 3.308825 3.527080 2.743560 2.141918 11 H 2.654085 3.495017 4.186107 3.414671 2.150427 12 H 1.086838 2.141918 2.743560 3.527080 3.308825 13 H 3.414714 2.150414 1.086972 2.654663 3.495418 14 H 2.743398 2.141821 1.086837 2.468572 3.308657 15 H 3.526776 3.308657 2.468572 1.086837 2.141821 16 H 4.186303 3.495418 2.654663 1.086972 2.150414 6 7 8 9 10 6 C 0.000000 7 H 2.654085 0.000000 8 H 3.412632 2.448920 0.000000 9 H 2.125747 3.818181 3.229910 0.000000 10 H 1.086838 3.042095 4.084442 3.080942 0.000000 11 H 1.086972 2.656822 3.818181 2.448920 1.827483 12 H 2.468536 1.827483 3.080942 4.084442 2.226211 13 H 4.186303 4.294070 2.449019 3.818668 4.519187 14 H 3.526776 3.808575 3.080917 4.084327 3.423038 15 H 2.743398 4.518765 4.084327 3.080917 2.600330 16 H 3.414714 5.049792 3.818668 2.449019 3.808698 11 12 13 14 15 11 H 0.000000 12 H 3.042095 0.000000 13 H 5.049792 3.808698 0.000000 14 H 4.518765 2.600330 1.827494 0.000000 15 H 3.808575 3.423038 3.042361 2.225967 0.000000 16 H 4.294070 4.519187 2.657823 3.042361 1.827494 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177004 -1.220122 1.103321 2 6 0 0.411766 0.000017 1.428550 3 6 0 -0.177004 1.220130 1.103483 4 6 0 -0.177004 1.220130 -1.103483 5 6 0 0.411766 0.000017 -1.428550 6 6 0 -0.177004 -1.220122 -1.103321 7 1 0 0.344255 -2.147016 1.328411 8 1 0 1.486840 -0.000018 1.614955 9 1 0 1.486840 -0.000018 -1.614955 10 1 0 -1.260840 -1.300252 -1.113106 11 1 0 0.344255 -2.147016 -1.328411 12 1 0 -1.260840 -1.300252 1.113106 13 1 0 0.344056 2.147054 1.328911 14 1 0 -1.260855 1.300078 1.112984 15 1 0 -1.260855 1.300078 -1.112984 16 1 0 0.344056 2.147054 -1.328911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422902 3.5666598 2.2801614 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79548 -0.75759 -0.68437 -0.63889 Alpha occ. eigenvalues -- -0.56259 -0.52547 -0.47614 -0.44915 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37906 -0.36754 -0.35435 -0.34037 Alpha occ. eigenvalues -- -0.33399 -0.22864 -0.21278 Alpha virt. eigenvalues -- 0.00178 0.00837 0.09663 0.11581 0.12931 Alpha virt. eigenvalues -- 0.13493 0.14032 0.17730 0.18743 0.19106 Alpha virt. eigenvalues -- 0.19578 0.23225 0.23468 0.26875 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49955 0.54638 Alpha virt. eigenvalues -- 0.55113 0.55847 0.58266 0.60938 0.62012 Alpha virt. eigenvalues -- 0.64531 0.64809 0.67153 0.70480 0.72808 Alpha virt. eigenvalues -- 0.78198 0.79566 0.83967 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87697 0.88168 0.89974 0.91140 0.92633 Alpha virt. eigenvalues -- 0.94169 0.95472 0.98041 1.01383 1.09296 Alpha virt. eigenvalues -- 1.13654 1.21505 1.21863 1.27782 1.42535 Alpha virt. eigenvalues -- 1.53002 1.53099 1.53241 1.60698 1.64513 Alpha virt. eigenvalues -- 1.73589 1.78195 1.81254 1.86672 1.89386 Alpha virt. eigenvalues -- 1.96341 2.01951 2.05465 2.05804 2.06401 Alpha virt. eigenvalues -- 2.07096 2.13692 2.17972 2.25907 2.25987 Alpha virt. eigenvalues -- 2.30131 2.31341 2.35457 2.50916 2.51909 Alpha virt. eigenvalues -- 2.56668 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89331 4.11765 4.27093 4.29063 4.38715 Alpha virt. eigenvalues -- 4.42738 4.53556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092609 0.566480 -0.042822 -0.021183 -0.023310 0.107768 2 C 0.566480 4.723775 0.566604 -0.023292 -0.041548 -0.023310 3 C -0.042822 0.566604 5.092544 0.107657 -0.023292 -0.021183 4 C -0.021183 -0.023292 0.107657 5.092544 0.566604 -0.042822 5 C -0.023310 -0.041548 -0.023292 0.566604 4.723775 0.566480 6 C 0.107768 -0.023310 -0.021183 -0.042822 0.566480 5.092609 7 H 0.364836 -0.025872 0.005212 0.000207 0.000374 -0.007186 8 H -0.054240 0.377112 -0.054237 0.000338 -0.001128 0.000340 9 H 0.000340 -0.001128 0.000338 -0.054237 0.377112 -0.054240 10 H -0.013106 -0.001340 0.001182 -0.008938 -0.035400 0.370464 11 H -0.007186 0.000374 0.000207 0.005212 -0.025872 0.364836 12 H 0.370464 -0.035400 -0.008938 0.001182 -0.001340 -0.013106 13 H 0.005212 -0.025871 0.364836 -0.007171 0.000374 0.000207 14 H -0.008939 -0.035412 0.370465 -0.013103 -0.001341 0.001183 15 H 0.001183 -0.001341 -0.013103 0.370465 -0.035412 -0.008939 16 H 0.000207 0.000374 -0.007171 0.364836 -0.025871 0.005212 7 8 9 10 11 12 1 C 0.364836 -0.054240 0.000340 -0.013106 -0.007186 0.370464 2 C -0.025872 0.377112 -0.001128 -0.001340 0.000374 -0.035400 3 C 0.005212 -0.054237 0.000338 0.001182 0.000207 -0.008938 4 C 0.000207 0.000338 -0.054237 -0.008938 0.005212 0.001182 5 C 0.000374 -0.001128 0.377112 -0.035400 -0.025872 -0.001340 6 C -0.007186 0.000340 -0.054240 0.370464 0.364836 -0.013106 7 H 0.567536 -0.007039 0.000054 0.000861 -0.001471 -0.041539 8 H -0.007039 0.617635 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617635 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575618 -0.041539 -0.003858 11 H -0.001471 0.000054 -0.007039 -0.041539 0.567536 0.000861 12 H -0.041539 0.005751 -0.000051 -0.003858 0.000861 0.575618 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005752 -0.000051 -0.000173 -0.000008 0.005002 15 H -0.000008 -0.000051 0.005752 0.005002 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008939 0.001183 0.000207 2 C -0.025871 -0.035412 -0.001341 0.000374 3 C 0.364836 0.370465 -0.013103 -0.007171 4 C -0.007171 -0.013103 0.370465 0.364836 5 C 0.000374 -0.001341 -0.035412 -0.025871 6 C 0.000207 0.001183 -0.008939 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005752 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005752 -0.007039 10 H -0.000008 -0.000173 0.005002 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005002 -0.000173 -0.000008 13 H 0.567528 -0.041542 0.000860 -0.001468 14 H -0.041542 0.575647 -0.003856 0.000860 15 H 0.000860 -0.003856 0.575647 -0.041542 16 H -0.001468 0.000860 -0.041542 0.567528 Mulliken charges: 1 1 C -0.338313 2 C -0.020204 3 C -0.338297 4 C -0.338297 5 C -0.020204 6 C -0.338313 7 H 0.144299 8 H 0.117065 9 H 0.117065 10 H 0.145589 11 H 0.144299 12 H 0.145589 13 H 0.144290 14 H 0.145572 15 H 0.145572 16 H 0.144290 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048426 2 C 0.096860 3 C -0.048435 4 C -0.048435 5 C 0.096860 6 C -0.048426 Electronic spatial extent (au): = 605.5684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0613 Y= -0.0004 Z= 0.0000 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6117 YY= -35.5691 ZZ= -42.4824 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2761 YY= 2.3186 ZZ= -4.5947 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2139 YYY= 0.0003 ZZZ= 0.0000 XYY= 1.5451 XXY= -0.0013 XXZ= 0.0000 XZZ= 2.5296 YZZ= 0.0020 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8276 YYYY= -319.1184 ZZZZ= -436.1829 XXXY= 0.0015 XXXZ= 0.0000 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2657 XXZZ= -79.0230 YYZZ= -119.4765 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0027 N-N= 2.251420783274D+02 E-N=-9.924316628920D+02 KE= 2.321695428077D+02 Symmetry A' KE= 1.160493456821D+02 Symmetry A" KE= 1.161201971256D+02 1|1| IMPERIAL COLLEGE-CHWS-141|FTS|RB3LYP|6-31G(d)|C6H10|OI513|10-Dec- 2015|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) scrf=check geom= connectivity||Title Card Required||0,1|C,0.1766624556,1.2201133024,1.1 033214458|C,-0.4121026561,-0.0000281625,1.428550435|C,0.1766716414,-1. 2201391536,1.1034831437|C,0.1766716414,-1.2201391536,-1.1034831437|C,- 0.4121026561,-0.0000281625,-1.428550435|C,0.1766624556,1.2201133024,-1 .1033214458|H,-0.3446005781,2.1470051322,1.3284110756|H,-1.4871769033, 0.0000028662,1.6149550054|H,-1.4871769033,0.0000028662,-1.6149550054|H ,1.2604976424,1.3002472019,-1.1131056548|H,-0.3446005781,2.1470051322, -1.3284110756|H,1.2604976424,1.3002472019,1.1131056548|H,-0.3443850413 ,-2.1470647848,1.3289113115|H,1.2605227314,-1.3000823198,1.1129836331| H,1.2605227314,-1.3000823198,-1.1129836331|H,-0.3443850413,-2.14706478 48,-1.3289113115||Version=EM64W-G09RevD.01|State=1-A'|HF=-234.5430931| RMSD=3.766e-009|RMSF=1.075e-005|Dipole=0.0241325,0.0001391,0.|Quadrupo le=1.6921922,1.7238556,-3.4160478,-0.0001471,0.,0.|PG=CS [X(C6H10)]||@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 4 minutes 5.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 21:56:02 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Two\Section g(boat)\Molecule template from E\BoatTS_Twomoleculesetup_properconformer_firsttrail.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1766624556,1.2201133024,1.1033214458 C,0,-0.4121026561,-0.0000281625,1.428550435 C,0,0.1766716414,-1.2201391536,1.1034831437 C,0,0.1766716414,-1.2201391536,-1.1034831437 C,0,-0.4121026561,-0.0000281625,-1.428550435 C,0,0.1766624556,1.2201133024,-1.1033214458 H,0,-0.3446005781,2.1470051322,1.3284110756 H,0,-1.4871769033,0.0000028662,1.6149550054 H,0,-1.4871769033,0.0000028662,-1.6149550054 H,0,1.2604976424,1.3002472019,-1.1131056548 H,0,-0.3446005781,2.1470051322,-1.3284110756 H,0,1.2604976424,1.3002472019,1.1131056548 H,0,-0.3443850413,-2.1470647848,1.3289113115 H,0,1.2605227314,-1.3000823198,1.1129836331 H,0,1.2605227314,-1.3000823198,-1.1129836331 H,0,-0.3443850413,-2.1470647848,-1.3289113115 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2066 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0868 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.207 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4991 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7215 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9393 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9513 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5158 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4245 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2692 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1437 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1473 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4929 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7254 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9354 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9695 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5009 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4255 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4929 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5009 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9695 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9354 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7254 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4255 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2692 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1473 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1437 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4991 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5158 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9513 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9393 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7215 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4245 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1914 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2644 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6659 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2101 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0483 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.4958 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9876 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8885 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8885 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1239 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9876 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1239 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.1884 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6832 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.0287 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.2668 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.228 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.5161 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9784 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8982 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.8982 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1234 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9784 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.1234 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.1884 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.2668 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.0287 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.5161 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6832 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.228 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1914 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.0483 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6659 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.2644 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.4958 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.2101 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176662 1.220113 1.103321 2 6 0 -0.412103 -0.000028 1.428550 3 6 0 0.176672 -1.220139 1.103483 4 6 0 0.176672 -1.220139 -1.103483 5 6 0 -0.412103 -0.000028 -1.428550 6 6 0 0.176662 1.220113 -1.103321 7 1 0 -0.344601 2.147005 1.328411 8 1 0 -1.487177 0.000003 1.614955 9 1 0 -1.487177 0.000003 -1.614955 10 1 0 1.260498 1.300247 -1.113106 11 1 0 -0.344601 2.147005 -1.328411 12 1 0 1.260498 1.300247 1.113106 13 1 0 -0.344385 -2.147065 1.328911 14 1 0 1.260523 -1.300082 1.112984 15 1 0 1.260523 -1.300082 -1.112984 16 1 0 -0.344385 -2.147065 -1.328911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393256 0.000000 3 C 2.440252 1.393196 0.000000 4 C 3.290109 2.871675 2.206966 0.000000 5 C 2.871544 2.857101 2.871675 1.393196 0.000000 6 C 2.206643 2.871544 3.290109 2.440252 1.393256 7 H 1.086972 2.150427 3.414671 4.186107 3.495017 8 H 2.125747 1.091115 2.125733 3.412777 3.227803 9 H 3.412632 3.227803 3.412777 2.125733 1.091115 10 H 2.468536 3.308825 3.527080 2.743560 2.141918 11 H 2.654085 3.495017 4.186107 3.414671 2.150427 12 H 1.086838 2.141918 2.743560 3.527080 3.308825 13 H 3.414714 2.150414 1.086972 2.654663 3.495418 14 H 2.743398 2.141821 1.086837 2.468572 3.308657 15 H 3.526776 3.308657 2.468572 1.086837 2.141821 16 H 4.186303 3.495418 2.654663 1.086972 2.150414 6 7 8 9 10 6 C 0.000000 7 H 2.654085 0.000000 8 H 3.412632 2.448920 0.000000 9 H 2.125747 3.818181 3.229910 0.000000 10 H 1.086838 3.042095 4.084442 3.080942 0.000000 11 H 1.086972 2.656822 3.818181 2.448920 1.827483 12 H 2.468536 1.827483 3.080942 4.084442 2.226211 13 H 4.186303 4.294070 2.449019 3.818668 4.519187 14 H 3.526776 3.808575 3.080917 4.084327 3.423038 15 H 2.743398 4.518765 4.084327 3.080917 2.600330 16 H 3.414714 5.049792 3.818668 2.449019 3.808698 11 12 13 14 15 11 H 0.000000 12 H 3.042095 0.000000 13 H 5.049792 3.808698 0.000000 14 H 4.518765 2.600330 1.827494 0.000000 15 H 3.808575 3.423038 3.042361 2.225967 0.000000 16 H 4.294070 4.519187 2.657823 3.042361 1.827494 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177004 -1.220122 1.103321 2 6 0 0.411766 0.000017 1.428550 3 6 0 -0.177004 1.220130 1.103483 4 6 0 -0.177004 1.220130 -1.103483 5 6 0 0.411766 0.000017 -1.428550 6 6 0 -0.177004 -1.220122 -1.103321 7 1 0 0.344255 -2.147016 1.328411 8 1 0 1.486840 -0.000018 1.614955 9 1 0 1.486840 -0.000018 -1.614955 10 1 0 -1.260840 -1.300252 -1.113106 11 1 0 0.344255 -2.147016 -1.328411 12 1 0 -1.260840 -1.300252 1.113106 13 1 0 0.344056 2.147054 1.328911 14 1 0 -1.260855 1.300078 1.112984 15 1 0 -1.260855 1.300078 -1.112984 16 1 0 0.344056 2.147054 -1.328911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422902 3.5666598 2.2801614 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1420783274 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Two\Section g(boat)\Molecule template from E\BoatTS_Twomoleculesetup_properconformer_firsttrail.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 (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.543093063 A.U. after 1 cycles NFock= 1 Conv=0.71D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. 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=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D+02 8.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.69D+01 1.21D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 6.87D-01 1.41D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.44D-03 8.58D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 7.55D-06 3.18D-04. 25 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.04D-08 1.58D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D-11 4.52D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.14D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 167 with 27 vectors. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79548 -0.75759 -0.68437 -0.63889 Alpha occ. eigenvalues -- -0.56259 -0.52547 -0.47614 -0.44915 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37906 -0.36754 -0.35435 -0.34037 Alpha occ. eigenvalues -- -0.33399 -0.22864 -0.21278 Alpha virt. eigenvalues -- 0.00178 0.00837 0.09663 0.11581 0.12931 Alpha virt. eigenvalues -- 0.13493 0.14032 0.17730 0.18743 0.19106 Alpha virt. eigenvalues -- 0.19578 0.23225 0.23468 0.26875 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49955 0.54638 Alpha virt. eigenvalues -- 0.55113 0.55847 0.58266 0.60938 0.62012 Alpha virt. eigenvalues -- 0.64531 0.64809 0.67153 0.70480 0.72808 Alpha virt. eigenvalues -- 0.78198 0.79566 0.83967 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87697 0.88168 0.89974 0.91140 0.92633 Alpha virt. eigenvalues -- 0.94169 0.95472 0.98041 1.01383 1.09296 Alpha virt. eigenvalues -- 1.13654 1.21505 1.21863 1.27782 1.42535 Alpha virt. eigenvalues -- 1.53002 1.53099 1.53241 1.60698 1.64513 Alpha virt. eigenvalues -- 1.73589 1.78195 1.81254 1.86672 1.89386 Alpha virt. eigenvalues -- 1.96341 2.01951 2.05465 2.05804 2.06401 Alpha virt. eigenvalues -- 2.07096 2.13692 2.17972 2.25907 2.25987 Alpha virt. eigenvalues -- 2.30131 2.31341 2.35457 2.50916 2.51909 Alpha virt. eigenvalues -- 2.56668 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89331 4.11765 4.27093 4.29063 4.38715 Alpha virt. eigenvalues -- 4.42738 4.53556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092609 0.566480 -0.042822 -0.021183 -0.023310 0.107768 2 C 0.566480 4.723774 0.566604 -0.023292 -0.041548 -0.023310 3 C -0.042822 0.566604 5.092544 0.107657 -0.023292 -0.021183 4 C -0.021183 -0.023292 0.107657 5.092544 0.566604 -0.042822 5 C -0.023310 -0.041548 -0.023292 0.566604 4.723774 0.566480 6 C 0.107768 -0.023310 -0.021183 -0.042822 0.566480 5.092609 7 H 0.364836 -0.025872 0.005212 0.000207 0.000374 -0.007186 8 H -0.054240 0.377112 -0.054237 0.000338 -0.001128 0.000340 9 H 0.000340 -0.001128 0.000338 -0.054237 0.377112 -0.054240 10 H -0.013106 -0.001340 0.001182 -0.008938 -0.035400 0.370464 11 H -0.007186 0.000374 0.000207 0.005212 -0.025872 0.364836 12 H 0.370464 -0.035400 -0.008938 0.001182 -0.001340 -0.013106 13 H 0.005212 -0.025871 0.364836 -0.007171 0.000374 0.000207 14 H -0.008939 -0.035412 0.370465 -0.013103 -0.001341 0.001183 15 H 0.001183 -0.001341 -0.013103 0.370465 -0.035412 -0.008939 16 H 0.000207 0.000374 -0.007171 0.364836 -0.025871 0.005212 7 8 9 10 11 12 1 C 0.364836 -0.054240 0.000340 -0.013106 -0.007186 0.370464 2 C -0.025872 0.377112 -0.001128 -0.001340 0.000374 -0.035400 3 C 0.005212 -0.054237 0.000338 0.001182 0.000207 -0.008938 4 C 0.000207 0.000338 -0.054237 -0.008938 0.005212 0.001182 5 C 0.000374 -0.001128 0.377112 -0.035400 -0.025872 -0.001340 6 C -0.007186 0.000340 -0.054240 0.370464 0.364836 -0.013106 7 H 0.567536 -0.007039 0.000054 0.000861 -0.001471 -0.041539 8 H -0.007039 0.617635 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617635 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575618 -0.041539 -0.003858 11 H -0.001471 0.000054 -0.007039 -0.041539 0.567536 0.000861 12 H -0.041539 0.005751 -0.000051 -0.003858 0.000861 0.575618 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005752 -0.000051 -0.000173 -0.000008 0.005002 15 H -0.000008 -0.000051 0.005752 0.005002 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008939 0.001183 0.000207 2 C -0.025871 -0.035412 -0.001341 0.000374 3 C 0.364836 0.370465 -0.013103 -0.007171 4 C -0.007171 -0.013103 0.370465 0.364836 5 C 0.000374 -0.001341 -0.035412 -0.025871 6 C 0.000207 0.001183 -0.008939 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005752 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005752 -0.007039 10 H -0.000008 -0.000173 0.005002 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005002 -0.000173 -0.000008 13 H 0.567528 -0.041542 0.000860 -0.001468 14 H -0.041542 0.575647 -0.003856 0.000860 15 H 0.000860 -0.003856 0.575647 -0.041542 16 H -0.001468 0.000860 -0.041542 0.567528 Mulliken charges: 1 1 C -0.338313 2 C -0.020204 3 C -0.338297 4 C -0.338297 5 C -0.020204 6 C -0.338313 7 H 0.144299 8 H 0.117065 9 H 0.117065 10 H 0.145589 11 H 0.144299 12 H 0.145589 13 H 0.144290 14 H 0.145572 15 H 0.145572 16 H 0.144290 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048426 2 C 0.096860 3 C -0.048435 4 C -0.048435 5 C 0.096860 6 C -0.048426 APT charges: 1 1 C 0.081472 2 C -0.122089 3 C 0.081452 4 C 0.081452 5 C -0.122089 6 C 0.081472 7 H -0.008587 8 H 0.004160 9 H 0.004160 10 H -0.013924 11 H -0.008587 12 H -0.013924 13 H -0.008561 14 H -0.013922 15 H -0.013922 16 H -0.008561 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058961 2 C -0.117930 3 C 0.058969 4 C 0.058969 5 C -0.117930 6 C 0.058961 Electronic spatial extent (au): = 605.5684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0613 Y= -0.0004 Z= 0.0000 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6117 YY= -35.5691 ZZ= -42.4824 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2761 YY= 2.3186 ZZ= -4.5947 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2139 YYY= 0.0003 ZZZ= 0.0000 XYY= 1.5451 XXY= -0.0013 XXZ= 0.0000 XZZ= 2.5296 YZZ= 0.0020 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8276 YYYY= -319.1184 ZZZZ= -436.1829 XXXY= 0.0015 XXXZ= 0.0000 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2657 XXZZ= -79.0230 YYZZ= -119.4765 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0027 N-N= 2.251420783274D+02 E-N=-9.924316620304D+02 KE= 2.321695424941D+02 Symmetry A' KE= 1.160493455130D+02 Symmetry A" KE= 1.161201969811D+02 Exact polarizability: 55.244 -0.002 80.964 0.000 0.000 72.809 Approx polarizability: 81.665 -0.007 140.157 0.000 0.000 124.901 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 --- -530.2983 -9.7803 -0.0010 -0.0010 -0.0009 15.4280 Low frequencies --- 17.6331 135.5393 261.5939 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.5198387 1.2088112 4.5747586 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -530.2983 135.4828 261.5939 Red. masses -- 9.1568 2.2436 6.7679 Frc consts -- 1.5172 0.0243 0.2729 IR Inten -- 0.3346 0.0000 0.2870 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.43 0.16 -0.04 0.01 -0.01 -0.01 0.35 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.03 0.00 0.14 3 6 -0.01 0.03 -0.43 -0.16 -0.04 -0.01 -0.01 0.01 0.35 4 6 -0.01 0.03 0.43 0.16 0.04 -0.01 -0.01 0.01 -0.35 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.03 0.00 -0.14 6 6 0.01 0.03 -0.43 -0.16 0.04 0.01 -0.01 -0.01 -0.35 7 1 0.02 -0.01 0.20 0.33 0.04 -0.04 -0.01 -0.02 0.28 8 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.01 0.00 0.20 9 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.01 0.00 -0.20 10 1 0.02 0.03 0.15 -0.17 0.22 0.11 -0.01 0.02 -0.14 11 1 0.02 -0.01 -0.20 -0.33 -0.04 -0.04 -0.01 -0.02 -0.28 12 1 0.02 0.03 -0.15 0.17 -0.22 0.11 -0.01 0.02 0.14 13 1 -0.02 -0.01 -0.20 -0.33 0.04 0.04 -0.01 0.02 0.28 14 1 -0.02 0.03 0.15 -0.17 -0.22 -0.11 -0.01 -0.02 0.14 15 1 -0.02 0.03 -0.15 0.17 0.22 -0.11 -0.01 -0.02 -0.14 16 1 -0.02 -0.01 0.20 0.33 -0.04 0.04 -0.01 0.02 -0.28 4 5 6 A" A" A" Frequencies -- 339.2672 384.8143 401.5489 Red. masses -- 4.4912 2.0932 1.7249 Frc consts -- 0.3046 0.1826 0.1639 IR Inten -- 0.0000 6.2736 2.0078 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 -0.21 0.09 0.00 -0.07 -0.03 0.09 -0.01 2 6 0.00 0.13 0.00 -0.01 0.00 0.15 0.12 0.00 0.03 3 6 -0.05 0.16 0.21 0.09 0.00 -0.07 -0.03 -0.09 -0.01 4 6 0.05 -0.16 0.21 -0.09 0.00 -0.07 0.03 0.09 -0.01 5 6 0.00 -0.13 0.00 0.01 0.00 0.15 -0.12 0.00 0.03 6 6 -0.05 -0.16 -0.21 -0.09 0.00 -0.07 0.03 -0.09 -0.01 7 1 0.04 0.15 -0.24 0.08 0.00 -0.02 -0.28 -0.04 0.02 8 1 0.00 0.17 0.00 -0.08 0.00 0.53 0.10 0.00 0.11 9 1 0.00 -0.17 0.00 0.08 0.00 0.53 -0.10 0.00 0.11 10 1 -0.05 -0.16 -0.21 -0.09 0.05 -0.25 0.05 -0.37 -0.08 11 1 -0.04 -0.15 -0.24 -0.08 0.00 -0.02 0.28 0.04 0.02 12 1 0.05 0.16 -0.21 0.09 -0.05 -0.25 -0.05 0.37 -0.08 13 1 -0.04 0.15 0.24 0.08 0.00 -0.02 -0.28 0.04 0.02 14 1 -0.05 0.16 0.21 0.09 0.05 -0.25 -0.05 -0.37 -0.08 15 1 0.05 -0.16 0.21 -0.09 -0.05 -0.25 0.05 0.37 -0.08 16 1 0.04 -0.15 0.24 -0.08 0.00 -0.02 0.28 -0.04 0.02 7 8 9 A' A' A' Frequencies -- 403.8756 437.0542 747.3182 Red. masses -- 2.0925 1.8398 1.4068 Frc consts -- 0.2011 0.2071 0.4629 IR Inten -- 0.1510 0.0654 0.0136 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.04 -0.02 0.09 -0.03 -0.01 0.03 0.00 2 6 -0.12 0.00 0.16 0.08 0.00 0.11 0.00 0.00 0.13 3 6 0.05 0.04 -0.04 -0.02 -0.09 -0.03 -0.01 -0.03 0.00 4 6 0.05 0.04 0.04 -0.02 -0.09 0.03 -0.01 -0.03 0.00 5 6 -0.12 0.00 -0.16 0.08 0.00 -0.11 0.00 0.00 -0.13 6 6 0.05 -0.04 0.04 -0.02 0.09 0.03 -0.01 0.03 0.00 7 1 0.12 0.02 0.07 -0.25 -0.03 0.01 0.13 0.02 -0.38 8 1 -0.17 0.00 0.49 0.05 0.00 0.30 0.06 0.00 -0.23 9 1 -0.17 0.00 -0.49 0.05 0.00 -0.30 0.06 0.00 0.23 10 1 0.06 -0.19 0.17 -0.04 0.32 0.11 -0.01 -0.08 -0.22 11 1 0.12 0.02 -0.07 -0.25 -0.03 -0.01 0.13 0.02 0.38 12 1 0.06 -0.19 -0.17 -0.04 0.32 -0.11 -0.01 -0.08 0.22 13 1 0.12 -0.02 0.07 -0.25 0.03 0.01 0.13 -0.02 -0.38 14 1 0.06 0.19 -0.17 -0.04 -0.32 -0.11 -0.01 0.08 0.22 15 1 0.06 0.19 0.17 -0.04 -0.32 0.11 -0.01 0.08 -0.22 16 1 0.12 -0.02 -0.07 -0.25 0.03 -0.01 0.13 -0.02 0.38 10 11 12 A" A' A' Frequencies -- 769.3079 783.0302 831.5903 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5061 0.3997 0.4468 IR Inten -- 39.6664 1.7062 23.3589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 0.04 -0.01 -0.02 0.02 0.03 0.00 2 6 -0.01 0.00 0.13 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.02 -0.03 -0.03 -0.04 -0.01 0.02 -0.02 0.03 0.00 4 6 0.02 0.03 -0.03 -0.04 -0.01 -0.02 -0.02 0.03 0.00 5 6 0.01 0.00 0.13 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 0.02 -0.03 -0.03 0.04 -0.01 0.02 0.02 0.03 0.00 7 1 0.06 -0.01 -0.39 -0.19 -0.07 0.28 0.02 -0.06 -0.38 8 1 0.08 0.00 -0.35 0.00 0.05 0.00 0.00 -0.07 0.00 9 1 -0.08 0.00 -0.35 0.00 0.05 0.00 0.00 -0.07 0.00 10 1 0.02 0.03 0.14 0.03 0.19 0.30 0.02 0.05 0.30 11 1 -0.06 0.01 -0.39 -0.19 -0.07 -0.28 0.02 -0.06 0.38 12 1 -0.02 -0.03 0.14 0.03 0.19 -0.30 0.02 0.05 -0.30 13 1 0.06 0.01 -0.39 0.19 -0.07 -0.28 -0.02 -0.06 0.38 14 1 -0.02 0.03 0.14 -0.03 0.19 0.30 -0.02 0.05 0.30 15 1 0.02 -0.03 0.14 -0.03 0.19 -0.30 -0.02 0.05 -0.30 16 1 -0.06 -0.01 -0.39 0.19 -0.07 0.28 -0.02 -0.06 -0.38 13 14 15 A" A" A' Frequencies -- 864.7805 960.6178 981.8381 Red. masses -- 1.1887 1.0636 1.2357 Frc consts -- 0.5238 0.5783 0.7019 IR Inten -- 0.0000 0.0000 2.4282 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.00 -0.03 0.01 -0.01 0.01 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.08 3 6 -0.06 -0.02 0.00 0.03 0.01 0.01 0.01 0.02 -0.04 4 6 0.06 0.02 0.00 -0.03 -0.01 0.01 0.01 0.02 0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.08 6 6 -0.06 0.02 0.00 0.03 -0.01 -0.01 0.01 -0.02 0.04 7 1 -0.17 -0.08 0.30 0.16 0.17 0.20 -0.07 0.02 0.35 8 1 0.00 0.11 0.00 0.00 -0.22 0.00 0.06 0.00 -0.27 9 1 0.00 -0.11 0.00 0.00 0.22 0.00 0.06 0.00 0.27 10 1 -0.04 -0.16 -0.29 0.01 0.28 -0.22 0.00 0.02 -0.28 11 1 0.17 0.08 0.30 -0.16 -0.17 0.20 -0.07 0.02 -0.35 12 1 0.04 0.16 -0.29 -0.01 -0.28 -0.22 0.00 0.02 0.28 13 1 0.17 -0.08 -0.30 -0.16 0.17 -0.20 -0.07 -0.02 0.35 14 1 -0.04 0.16 0.29 0.01 -0.28 0.22 0.00 -0.02 0.28 15 1 0.04 -0.16 0.29 -0.01 0.28 0.22 0.00 -0.02 -0.28 16 1 -0.17 0.08 -0.30 0.16 -0.17 -0.20 -0.07 -0.02 -0.35 16 17 18 A' A" A" Frequencies -- 989.3184 1012.9901 1020.0788 Red. masses -- 1.0831 1.3884 1.2414 Frc consts -- 0.6246 0.8394 0.7611 IR Inten -- 0.0929 0.2492 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.01 -0.04 0.07 0.00 -0.01 -0.07 2 6 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 -0.01 0.00 3 6 -0.03 -0.02 -0.01 -0.01 0.04 0.07 0.00 -0.01 0.07 4 6 -0.03 -0.02 0.01 0.01 -0.04 0.07 0.00 0.01 0.07 5 6 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 0.01 0.00 6 6 0.03 -0.02 -0.01 0.01 0.04 0.07 0.00 0.01 -0.07 7 1 -0.16 -0.17 -0.16 -0.03 -0.15 -0.37 -0.03 0.07 0.34 8 1 0.00 0.27 0.00 -0.01 0.00 0.20 0.00 -0.01 0.00 9 1 0.00 0.27 0.00 0.01 0.00 0.20 0.00 0.01 0.00 10 1 0.01 0.27 -0.24 0.01 0.01 -0.25 0.01 -0.01 0.36 11 1 -0.16 -0.17 0.16 0.03 0.15 -0.37 0.03 -0.07 0.34 12 1 0.01 0.27 0.24 -0.01 -0.01 -0.25 -0.01 0.01 0.36 13 1 0.16 -0.17 0.16 -0.03 0.15 -0.37 0.03 0.07 -0.33 14 1 -0.01 0.27 -0.24 -0.01 0.01 -0.25 0.01 0.01 -0.36 15 1 -0.01 0.27 0.24 0.01 -0.01 -0.25 -0.01 -0.01 -0.36 16 1 0.16 -0.17 -0.16 0.03 -0.15 -0.37 -0.03 -0.07 -0.33 19 20 21 A' A" A' Frequencies -- 1037.3647 1040.6948 1079.9907 Red. masses -- 1.4359 1.4131 1.3464 Frc consts -- 0.9104 0.9017 0.9253 IR Inten -- 0.1742 42.6707 0.0337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.01 -0.03 0.08 0.01 -0.01 -0.08 -0.01 2 6 0.00 0.00 -0.05 0.01 0.00 -0.06 0.05 0.00 -0.03 3 6 -0.02 -0.09 -0.01 -0.03 -0.08 0.01 -0.01 0.08 -0.01 4 6 -0.02 -0.09 0.01 0.03 0.08 0.01 -0.01 0.08 0.01 5 6 0.00 0.00 0.05 -0.01 0.00 -0.06 0.05 0.00 0.03 6 6 -0.02 0.09 0.01 0.03 -0.08 0.01 -0.01 -0.08 0.01 7 1 0.21 0.25 0.11 0.20 0.18 -0.13 -0.10 -0.16 -0.13 8 1 -0.07 0.00 0.34 -0.09 0.00 0.45 -0.03 0.00 0.42 9 1 -0.07 0.00 -0.34 0.09 0.00 0.45 -0.03 0.00 -0.42 10 1 0.00 -0.08 -0.24 0.01 0.07 0.20 -0.03 0.03 -0.31 11 1 0.21 0.25 -0.11 -0.20 -0.18 -0.13 -0.10 -0.16 0.13 12 1 0.00 -0.08 0.24 -0.01 -0.07 0.20 -0.03 0.03 0.31 13 1 0.21 -0.25 0.11 0.20 -0.18 -0.13 -0.10 0.16 -0.13 14 1 0.00 0.08 0.24 -0.01 0.07 0.20 -0.03 -0.03 0.31 15 1 0.00 0.08 -0.24 0.01 -0.07 0.20 -0.03 -0.03 -0.31 16 1 0.21 -0.25 -0.11 -0.20 0.18 -0.13 -0.10 0.16 0.13 22 23 24 A" A' A" Frequencies -- 1081.2509 1284.8297 1286.7045 Red. masses -- 1.3316 1.3792 2.1735 Frc consts -- 0.9172 1.3414 2.1201 IR Inten -- 7.2059 0.8677 0.2279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.04 -0.05 -0.04 0.01 0.09 0.04 0.03 2 6 -0.01 0.00 0.00 0.00 0.09 0.00 -0.17 0.00 -0.05 3 6 0.00 -0.08 0.04 0.05 -0.04 -0.01 0.09 -0.04 0.03 4 6 0.00 0.08 0.04 0.05 -0.04 0.01 -0.09 0.04 0.03 5 6 0.01 0.00 0.00 0.00 0.09 0.00 0.17 0.00 -0.05 6 6 0.00 -0.08 0.04 -0.05 -0.04 -0.01 -0.09 -0.04 0.03 7 1 0.16 0.18 0.06 -0.06 -0.07 -0.06 0.02 -0.02 -0.12 8 1 0.03 0.00 -0.28 0.00 0.56 0.00 -0.18 0.00 -0.06 9 1 -0.03 0.00 -0.28 0.00 0.56 0.00 0.18 0.00 -0.06 10 1 -0.02 0.09 -0.37 -0.05 -0.21 0.18 -0.07 -0.43 0.04 11 1 -0.16 -0.18 0.06 -0.06 -0.07 0.06 -0.02 0.02 -0.12 12 1 0.02 -0.09 -0.37 -0.05 -0.21 -0.18 0.07 0.43 0.04 13 1 0.16 -0.18 0.06 0.06 -0.07 0.06 0.02 0.02 -0.12 14 1 0.02 0.09 -0.37 0.04 -0.21 0.17 0.07 -0.43 0.04 15 1 -0.02 -0.09 -0.37 0.04 -0.21 -0.17 -0.07 0.43 0.04 16 1 -0.16 0.18 0.06 0.06 -0.07 -0.06 -0.02 -0.02 -0.12 25 26 27 A' A" A' Frequencies -- 1293.9544 1305.2444 1447.6942 Red. masses -- 2.0198 1.2586 1.3209 Frc consts -- 1.9925 1.2633 1.6311 IR Inten -- 0.5675 0.0000 4.0023 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.02 -0.05 -0.04 -0.02 0.03 -0.01 0.01 2 6 -0.17 0.00 -0.04 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.09 -0.03 0.02 0.05 -0.04 0.02 -0.03 -0.01 -0.01 4 6 0.09 -0.03 -0.02 -0.05 0.04 0.02 -0.03 -0.01 0.01 5 6 -0.17 0.00 0.04 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.09 0.02 -0.02 0.05 0.04 -0.02 0.03 -0.01 -0.01 7 1 -0.02 -0.04 -0.09 -0.05 -0.03 0.01 -0.27 -0.20 -0.06 8 1 -0.17 0.00 -0.03 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.17 0.00 0.03 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.06 0.41 -0.16 0.05 0.19 -0.04 0.03 -0.20 -0.02 11 1 -0.02 -0.04 0.09 0.05 0.03 0.01 -0.27 -0.20 0.06 12 1 0.06 0.41 0.16 -0.05 -0.19 -0.04 0.03 -0.20 0.02 13 1 -0.01 0.04 -0.09 0.05 -0.03 -0.01 0.27 -0.20 0.06 14 1 0.06 -0.42 0.16 0.05 -0.19 0.04 -0.03 -0.20 -0.02 15 1 0.06 -0.42 -0.16 -0.05 0.19 0.04 -0.03 -0.20 0.02 16 1 -0.01 0.04 0.09 -0.05 0.03 -0.01 0.27 -0.20 -0.06 28 29 30 A" A" A' Frequencies -- 1460.1211 1542.4822 1556.7024 Red. masses -- 1.1880 1.3407 1.2924 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3409 5.4725 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.04 0.07 0.01 -0.04 -0.06 -0.01 2 6 0.00 0.08 0.00 -0.04 0.00 -0.02 0.03 0.00 0.02 3 6 -0.02 0.01 0.01 0.04 -0.07 0.01 -0.04 0.06 -0.01 4 6 0.02 -0.01 0.01 -0.04 0.07 0.01 -0.04 0.06 0.01 5 6 0.00 -0.08 0.00 0.04 0.00 -0.02 0.03 0.00 -0.02 6 6 -0.02 -0.01 -0.01 -0.04 -0.07 0.01 -0.04 -0.06 0.01 7 1 -0.31 -0.19 -0.03 -0.34 -0.16 -0.03 0.33 0.16 0.02 8 1 0.00 -0.24 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 9 1 0.00 0.24 0.00 0.05 0.00 0.00 0.04 0.00 0.00 10 1 -0.03 0.28 0.05 -0.07 0.31 0.05 -0.06 0.31 0.07 11 1 0.31 0.19 -0.03 0.34 0.16 -0.03 0.33 0.16 -0.02 12 1 0.03 -0.28 0.05 0.07 -0.31 0.05 -0.06 0.31 -0.07 13 1 0.31 -0.20 0.03 -0.34 0.16 -0.03 0.33 -0.15 0.02 14 1 -0.03 -0.28 -0.05 0.07 0.31 0.05 -0.06 -0.31 -0.07 15 1 0.03 0.28 -0.05 -0.07 -0.31 0.05 -0.06 -0.31 0.07 16 1 -0.31 0.20 0.03 0.34 -0.16 -0.03 0.33 -0.15 -0.02 31 32 33 A' A" A" Frequencies -- 1575.2072 1639.2774 3135.1749 Red. masses -- 1.8795 3.4712 1.0843 Frc consts -- 2.7477 5.4959 6.2796 IR Inten -- 0.2028 0.0000 8.5565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.01 0.04 0.14 0.02 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.06 0.00 0.01 3 6 0.03 -0.09 -0.01 -0.04 0.14 -0.02 0.00 -0.01 0.00 4 6 0.03 -0.09 0.01 0.04 -0.14 -0.02 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.06 0.00 0.01 6 6 -0.03 -0.09 -0.01 -0.04 -0.14 0.02 0.00 -0.01 0.00 7 1 0.26 0.05 -0.05 -0.20 0.01 0.01 0.06 -0.10 0.02 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.67 0.00 -0.12 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.67 0.00 -0.12 10 1 -0.06 0.33 0.09 -0.09 0.29 0.02 0.03 0.00 0.00 11 1 0.26 0.05 0.05 0.20 -0.01 0.01 -0.06 0.10 0.02 12 1 -0.06 0.33 -0.09 0.09 -0.29 0.02 -0.03 0.00 0.00 13 1 -0.26 0.05 0.05 0.20 0.01 -0.01 0.06 0.10 0.02 14 1 0.06 0.33 0.09 -0.09 -0.29 -0.02 -0.03 0.00 0.00 15 1 0.06 0.33 -0.09 0.09 0.29 -0.02 0.03 0.00 0.00 16 1 -0.26 0.05 -0.05 -0.20 -0.01 -0.01 -0.06 -0.10 0.02 34 35 36 A' A" A" Frequencies -- 3138.3795 3147.9437 3151.9210 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2998 6.1786 6.2134 IR Inten -- 33.3453 0.0000 10.7431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.03 0.00 0.02 0.03 0.00 2 6 -0.06 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.01 0.00 -0.02 0.03 0.00 0.02 -0.03 0.00 4 6 0.00 0.01 0.00 0.02 -0.03 0.00 -0.02 0.03 0.00 5 6 -0.06 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 7 1 -0.05 0.09 -0.02 0.16 -0.26 0.06 0.15 -0.25 0.06 8 1 0.68 0.00 0.12 0.00 0.00 0.00 0.12 0.00 0.02 9 1 0.68 0.00 -0.12 0.00 0.00 0.00 -0.12 0.00 0.02 10 1 0.01 0.00 0.00 0.39 0.02 0.00 0.39 0.02 -0.01 11 1 -0.05 0.09 0.02 -0.16 0.26 0.06 -0.15 0.25 0.06 12 1 0.01 0.00 0.00 -0.39 -0.02 0.00 -0.39 -0.02 -0.01 13 1 -0.05 -0.09 -0.02 -0.16 -0.26 -0.06 0.15 0.25 0.06 14 1 0.01 0.00 0.00 0.39 -0.02 0.00 -0.39 0.02 -0.01 15 1 0.01 0.00 0.00 -0.39 0.02 0.00 0.39 -0.02 -0.01 16 1 -0.05 -0.09 0.02 0.16 0.26 -0.06 -0.15 -0.25 0.06 37 38 39 A' A' A" Frequencies -- 3157.4101 3163.0425 3226.2764 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1983 6.2462 6.8475 IR Inten -- 31.5455 5.2490 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 0.04 -0.03 0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 0.01 -0.02 0.03 0.00 -0.04 -0.03 -0.01 4 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 0.04 0.03 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 0.01 -0.02 -0.03 0.00 -0.04 0.03 0.01 7 1 0.17 -0.29 0.07 -0.17 0.28 -0.06 -0.19 0.34 -0.08 8 1 0.00 0.00 0.00 -0.10 0.00 -0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.10 0.00 0.02 0.00 0.00 0.00 10 1 -0.37 -0.02 0.00 0.36 0.02 -0.01 0.31 0.03 0.00 11 1 0.17 -0.29 -0.07 -0.17 0.28 0.06 0.19 -0.34 -0.08 12 1 -0.37 -0.02 0.00 0.36 0.02 0.01 -0.31 -0.03 0.00 13 1 -0.17 -0.29 -0.07 -0.17 -0.28 -0.07 0.19 0.33 0.08 14 1 0.37 -0.02 0.00 0.36 -0.02 0.01 0.31 -0.02 0.00 15 1 0.37 -0.02 0.00 0.36 -0.02 -0.01 -0.31 0.02 0.00 16 1 -0.17 -0.29 0.07 -0.17 -0.28 0.07 -0.19 -0.33 0.08 40 41 42 A" A' A' Frequencies -- 3227.3729 3237.5810 3241.3571 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8463 6.8849 6.8978 IR Inten -- 1.2079 14.5874 48.4609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 -0.04 0.02 -0.01 0.04 -0.02 0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 -0.01 0.04 0.02 0.01 0.04 0.02 0.01 4 6 0.04 0.03 -0.01 0.04 0.02 -0.01 0.04 0.02 -0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 -0.01 -0.04 0.02 0.01 0.04 -0.02 -0.01 7 1 0.18 -0.33 0.07 0.17 -0.31 0.07 -0.17 0.30 -0.07 8 1 0.11 0.00 0.02 0.00 0.00 0.00 -0.10 0.00 -0.02 9 1 -0.11 0.00 0.02 0.00 0.00 0.00 -0.10 0.00 0.02 10 1 -0.31 -0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 11 1 -0.18 0.33 0.07 0.17 -0.31 -0.07 -0.17 0.30 0.07 12 1 0.31 0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 13 1 0.18 0.33 0.08 -0.17 -0.31 -0.07 -0.17 -0.30 -0.07 14 1 0.31 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 15 1 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 16 1 -0.18 -0.33 0.08 -0.17 -0.31 0.07 -0.17 -0.30 0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.26369 506.00318 791.49712 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21320 0.17117 0.10943 Rotational constants (GHZ): 4.44229 3.56666 2.28016 1 imaginary frequencies ignored. Zero-point vibrational energy 369541.3 (Joules/Mol) 88.32250 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.93 376.37 488.13 553.66 577.74 (Kelvin) 581.09 628.82 1075.22 1106.86 1126.60 1196.47 1244.22 1382.11 1412.64 1423.41 1457.47 1467.66 1492.53 1497.33 1553.86 1555.68 1848.58 1851.28 1861.71 1877.95 2082.91 2100.79 2219.29 2239.74 2266.37 2358.55 4510.81 4515.42 4529.18 4534.91 4542.80 4550.91 4641.89 4643.46 4658.15 4663.58 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111340 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396007 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431753 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.521 77.221 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.559 11.502 Vibration 1 0.613 1.918 2.867 Vibration 2 0.669 1.743 1.651 Vibration 3 0.719 1.597 1.216 Vibration 4 0.754 1.503 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.949 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.612592D-51 -51.212829 -117.921897 Total V=0 0.337235D+14 13.527933 31.149216 Vib (Bot) 0.145152D-63 -63.838178 -146.992837 Vib (Bot) 1 0.150262D+01 0.176850 0.407212 Vib (Bot) 2 0.741910D+00 -0.129649 -0.298527 Vib (Bot) 3 0.547565D+00 -0.261564 -0.602273 Vib (Bot) 4 0.468264D+00 -0.329509 -0.758723 Vib (Bot) 5 0.443368D+00 -0.353235 -0.813354 Vib (Bot) 6 0.440060D+00 -0.356489 -0.820845 Vib (Bot) 7 0.396463D+00 -0.401798 -0.925173 Vib (V=0) 0.799068D+01 0.902584 2.078276 Vib (V=0) 1 0.208363D+01 0.318820 0.734110 Vib (V=0) 2 0.139467D+01 0.144471 0.332656 Vib (V=0) 3 0.124150D+01 0.093948 0.216323 Vib (V=0) 4 0.118503D+01 0.073731 0.169771 Vib (V=0) 5 0.116826D+01 0.067541 0.155518 Vib (V=0) 6 0.116607D+01 0.066726 0.153641 Vib (V=0) 7 0.113811D+01 0.056184 0.129368 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144395D+06 5.159552 11.880307 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002574 0.000003063 -0.000020240 2 6 -0.000003976 0.000000803 -0.000021544 3 6 0.000010996 0.000005742 0.000033203 4 6 0.000010996 0.000005742 -0.000033203 5 6 -0.000003976 0.000000803 0.000021544 6 6 -0.000002574 0.000003063 0.000020240 7 1 -0.000001823 0.000005189 0.000002493 8 1 -0.000005381 -0.000002681 0.000008432 9 1 -0.000005381 -0.000002681 -0.000008432 10 1 0.000005541 -0.000002270 0.000003549 11 1 -0.000001823 0.000005189 -0.000002493 12 1 0.000005541 -0.000002270 -0.000003549 13 1 -0.000008357 -0.000005752 -0.000015803 14 1 0.000005575 -0.000004095 -0.000003998 15 1 0.000005575 -0.000004095 0.000003998 16 1 -0.000008357 -0.000005752 0.000015803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033203 RMS 0.000010746 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020879 RMS 0.000004683 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03654 0.00233 0.00720 0.00820 0.01311 Eigenvalues --- 0.01481 0.02386 0.02473 0.02989 0.03104 Eigenvalues --- 0.03792 0.03888 0.04162 0.04843 0.05282 Eigenvalues --- 0.05329 0.05484 0.05492 0.05598 0.05861 Eigenvalues --- 0.06504 0.06971 0.07566 0.10573 0.10823 Eigenvalues --- 0.12096 0.13132 0.17792 0.34710 0.34953 Eigenvalues --- 0.35543 0.35679 0.35877 0.36082 0.36103 Eigenvalues --- 0.36145 0.36169 0.36389 0.37922 0.43335 Eigenvalues --- 0.43576 0.51526 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D6 D21 1 -0.57611 0.57596 0.11800 -0.11800 -0.11788 D34 D38 D5 D18 D33 1 0.11788 0.11571 -0.11571 -0.11564 0.11564 Angle between quadratic step and forces= 65.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013068 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.40D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63287 0.00001 0.00000 -0.00006 -0.00006 2.63281 R2 4.16995 -0.00002 0.00000 0.00027 0.00027 4.17022 R3 2.05408 0.00001 0.00000 0.00001 0.00001 2.05409 R4 2.05383 0.00001 0.00000 0.00001 0.00001 2.05384 R5 2.63276 0.00000 0.00000 0.00006 0.00006 2.63281 R6 2.06191 0.00001 0.00000 0.00002 0.00002 2.06192 R7 4.17056 0.00000 0.00000 -0.00034 -0.00034 4.17022 R8 2.05408 0.00001 0.00000 0.00001 0.00001 2.05409 R9 2.05382 0.00001 0.00000 0.00001 0.00001 2.05384 R10 2.63276 0.00000 0.00000 0.00006 0.00006 2.63281 R11 2.05382 0.00001 0.00000 0.00001 0.00001 2.05384 R12 2.05408 0.00001 0.00000 0.00001 0.00001 2.05409 R13 2.63287 0.00001 0.00000 -0.00006 -0.00006 2.63281 R14 2.06191 0.00001 0.00000 0.00002 0.00002 2.06192 R15 2.05383 0.00001 0.00000 0.00001 0.00001 2.05384 R16 2.05408 0.00001 0.00000 0.00001 0.00001 2.05409 A1 1.80640 0.00000 0.00000 -0.00008 -0.00008 1.80632 A2 2.08953 0.00000 0.00000 0.00006 0.00006 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77939 0.00000 0.00000 0.00004 0.00004 1.77942 A5 1.57980 0.00000 0.00000 -0.00016 -0.00016 1.57963 A6 1.99708 0.00000 0.00000 0.00004 0.00004 1.99713 A7 2.13400 0.00000 0.00000 0.00001 0.00001 2.13401 A8 2.04454 0.00000 0.00000 0.00005 0.00005 2.04459 A9 2.04461 0.00000 0.00000 -0.00001 -0.00001 2.04459 A10 1.80629 0.00000 0.00000 0.00003 0.00003 1.80632 A11 2.08960 0.00000 0.00000 -0.00001 -0.00001 2.08959 A12 2.07582 0.00000 0.00000 0.00007 0.00007 2.07589 A13 1.77970 -0.00001 0.00000 -0.00028 -0.00028 1.77942 A14 1.57954 0.00000 0.00000 0.00010 0.00010 1.57963 A15 1.99710 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80629 0.00000 0.00000 0.00003 0.00003 1.80632 A17 1.57954 0.00000 0.00000 0.00010 0.00010 1.57963 A18 1.77970 -0.00001 0.00000 -0.00028 -0.00028 1.77942 A19 2.07582 0.00000 0.00000 0.00007 0.00007 2.07589 A20 2.08960 0.00000 0.00000 -0.00001 -0.00001 2.08959 A21 1.99710 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13400 0.00000 0.00000 0.00001 0.00001 2.13401 A23 2.04461 0.00000 0.00000 -0.00001 -0.00001 2.04459 A24 2.04454 0.00000 0.00000 0.00005 0.00005 2.04459 A25 1.80640 0.00000 0.00000 -0.00008 -0.00008 1.80632 A26 1.57980 0.00000 0.00000 -0.00016 -0.00016 1.57963 A27 1.77939 0.00000 0.00000 0.00004 0.00004 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08953 0.00000 0.00000 0.00006 0.00006 2.08959 A30 1.99708 0.00000 0.00000 0.00004 0.00004 1.99713 D1 1.12035 0.00000 0.00000 0.00003 0.00003 1.12038 D2 -1.64522 0.00000 0.00000 -0.00013 -0.00013 -1.64535 D3 3.08340 0.00000 0.00000 0.00004 0.00004 3.08345 D4 0.31783 0.00000 0.00000 -0.00011 -0.00011 0.31772 D5 -0.59426 0.00000 0.00000 0.00027 0.00027 -0.59399 D6 2.92335 0.00000 0.00000 0.00012 0.00012 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09418 0.00000 0.00000 0.00005 0.00005 -2.09413 D9 2.17972 0.00000 0.00000 0.00004 0.00004 2.17976 D10 -2.17972 0.00000 0.00000 -0.00004 -0.00004 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09418 0.00000 0.00000 -0.00005 -0.00005 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 -1.12030 0.00000 0.00000 -0.00008 -0.00008 -1.12038 D17 -3.08370 0.00001 0.00000 0.00026 0.00026 -3.08345 D18 0.59391 0.00000 0.00000 0.00007 0.00007 0.59399 D19 1.64527 0.00000 0.00000 0.00008 0.00008 1.64535 D20 -0.31814 0.00001 0.00000 0.00042 0.00042 -0.31772 D21 -2.92371 0.00000 0.00000 0.00024 0.00024 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09402 0.00000 0.00000 0.00011 0.00011 2.09413 D24 -2.17988 0.00000 0.00000 0.00012 0.00012 -2.17976 D25 2.17988 0.00000 0.00000 -0.00012 -0.00012 2.17976 D26 -2.00928 0.00000 0.00000 -0.00002 -0.00002 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09402 0.00000 0.00000 -0.00011 -0.00011 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00928 0.00000 0.00000 0.00002 0.00002 2.00930 D31 1.12030 0.00000 0.00000 0.00008 0.00008 1.12038 D32 -1.64527 0.00000 0.00000 -0.00008 -0.00008 -1.64535 D33 -0.59391 0.00000 0.00000 -0.00007 -0.00007 -0.59399 D34 2.92371 0.00000 0.00000 -0.00024 -0.00024 2.92347 D35 3.08370 -0.00001 0.00000 -0.00026 -0.00026 3.08345 D36 0.31814 -0.00001 0.00000 -0.00042 -0.00042 0.31772 D37 -1.12035 0.00000 0.00000 -0.00003 -0.00003 -1.12038 D38 0.59426 0.00000 0.00000 -0.00027 -0.00027 0.59399 D39 -3.08340 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D40 1.64522 0.00000 0.00000 0.00013 0.00013 1.64535 D41 -2.92335 0.00000 0.00000 -0.00012 -0.00012 -2.92347 D42 -0.31783 0.00000 0.00000 0.00011 0.00011 -0.31772 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000728 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-1.086670D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0868 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.207 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4991 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7215 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9393 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9513 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5158 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4245 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2692 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1437 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1473 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4929 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7254 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9354 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9695 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5009 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4255 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4929 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5009 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9695 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9354 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7254 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4255 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2692 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1473 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1437 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4991 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5158 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9513 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9393 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7215 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4245 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1914 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2644 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6659 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2101 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0483 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.4958 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9876 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8885 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8885 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1239 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9876 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1239 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1884 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6832 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0287 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2668 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.228 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5161 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9784 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8982 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8982 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1234 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9784 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1234 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1884 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2668 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0287 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5161 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6832 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.228 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1914 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0483 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6659 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2644 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.4958 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2101 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RB3LYP|6-31G(d)|C6H10|OI513|10-Dec -2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,0.1766624556,1.2201133024,1.103321 4458|C,-0.4121026561,-0.0000281625,1.428550435|C,0.1766716414,-1.22013 91536,1.1034831437|C,0.1766716414,-1.2201391536,-1.1034831437|C,-0.412 1026561,-0.0000281625,-1.428550435|C,0.1766624556,1.2201133024,-1.1033 214458|H,-0.3446005781,2.1470051322,1.3284110756|H,-1.4871769033,0.000 0028662,1.6149550054|H,-1.4871769033,0.0000028662,-1.6149550054|H,1.26 04976424,1.3002472019,-1.1131056548|H,-0.3446005781,2.1470051322,-1.32 84110756|H,1.2604976424,1.3002472019,1.1131056548|H,-0.3443850413,-2.1 470647848,1.3289113115|H,1.2605227314,-1.3000823198,1.1129836331|H,1.2 605227314,-1.3000823198,-1.1129836331|H,-0.3443850413,-2.1470647848,-1 .3289113115||Version=EM64W-G09RevD.01|State=1-A'|HF=-234.5430931|RMSD= 7.150e-010|RMSF=1.075e-005|ZeroPoint=0.1407509|Thermal=0.1470861|Dipol e=0.0241325,0.0001393,0.|DipoleDeriv=0.0897693,-0.0283575,0.127327,-0. 0417496,0.0688005,-0.0200783,-0.0600601,0.009137,0.0858452,0.136229,0. 0000315,-0.2146835,0.0000371,-0.0535738,-0.000148,0.0214318,-0.0000778 ,-0.4489228,0.0897339,0.02829,0.1273363,0.0417308,0.0687008,0.0201076, -0.0601689,-0.0091954,0.0859205,0.0897339,0.02829,-0.1273363,0.0417308 ,0.0687008,-0.0201076,0.0601689,0.0091955,0.0859205,0.136229,0.0000316 ,0.2146835,0.0000371,-0.0535738,0.000148,-0.0214318,0.0000778,-0.44892 28,0.0897693,-0.0283575,-0.127327,-0.0417496,0.0688005,0.0200783,0.060 0601,-0.009137,0.0858452,0.014206,0.0526317,0.0115581,0.0406797,-0.070 0728,-0.0478686,0.0208415,-0.0937535,0.0301059,-0.1364715,-0.0000006,0 .0977148,0.0000063,0.0265196,0.0000165,0.0156114,0.0000186,0.122431,-0 .1364715,-0.0000006,-0.0977148,0.0000063,0.0265196,-0.0000165,-0.01561 14,-0.0000186,0.122431,-0.1038466,-0.0271562,0.0169299,0.017833,0.0148 193,0.0161573,-0.0108797,0.0380627,0.0472552,0.014206,0.0526317,-0.011 5581,0.0406797,-0.0700728,0.0478686,-0.0208415,0.0937535,0.0301059,-0. 1038466,-0.0271562,-0.0169299,0.017833,0.0148193,-0.0161573,0.0108797, -0.0380627,0.0472552,0.0142519,-0.0525777,0.0115444,-0.0406696,-0.0700 279,0.0478824,0.0208708,0.0938549,0.0300919,-0.103872,0.0271388,-0.016 8877,-0.0178677,0.0148343,0.0161612,0.0109285,0.0380692,0.0472731,-0.1 03872,0.0271388,0.0168877,-0.0178677,0.0148343,-0.0161612,-0.0109284,- 0.0380692,0.0472731,0.0142519,-0.0525777,-0.0115444,-0.0406696,-0.0700 279,-0.0478824,-0.0208708,-0.0938549,0.0300919|Polar=55.2441459,-0.002 2667,80.9644938,0.,0.,72.8089656|PG=CS [X(C6H10)]|NImag=1||0.64178783, 0.01698719,0.69621737,-0.06099207,0.03078730,0.07470224,-0.16756613,-0 .11952491,0.03780627,0.65087875,-0.09386695,-0.29578197,-0.00153446,-0 .00007065,0.68866288,0.03834923,0.05621340,-0.05352498,-0.12438376,-0. 00002190,0.20269189,0.01808488,-0.00063138,-0.01759813,-0.16760112,0.0 9393678,0.03835789,0.64175581,0.00062961,-0.05881618,0.02645870,0.1195 7974,-0.29589098,-0.05619863,-0.01704109,0.69630830,-0.01760017,-0.026 44174,0.04436840,0.03782011,0.00153289,-0.05351837,-0.06112908,-0.0308 8639,0.07478056,0.00538218,0.00560215,-0.01342771,-0.00074100,-0.01365 825,0.00023142,-0.01855342,0.00616391,0.01709978,0.64175581,-0.0056043 0,-0.01861627,0.02894575,-0.00215978,0.02849933,0.00138442,0.00616391, -0.03032986,-0.03269932,-0.01704109,0.69630830,0.01342636,0.02893918,- 0.04220684,0.00199520,-0.07024295,-0.01975993,-0.01709978,0.03269932,0 .07599360,0.06112908,0.03088639,0.07478056,-0.00073984,0.00216120,-0.0 0200125,0.00654710,-0.00000170,0.00601905,-0.00074100,-0.00215978,-0.0 0199520,-0.16760112,0.11957974,-0.03782011,0.65087875,0.01366257,0.028 50123,-0.07026279,-0.00000170,-0.06637451,-0.00000095,-0.01365825,0.02 849933,0.07024295,0.09393678,-0.29589098,-0.00153289,-0.00007065,0.688 66288,-0.00023318,0.00137330,-0.01976607,-0.00601905,0.00000095,-0.019 69384,-0.00023142,-0.00138442,-0.01975993,-0.03835789,0.05619863,-0.05 351837,0.12438376,0.00002190,0.20269189,-0.01857807,-0.00616614,0.0171 0775,-0.00073984,0.01366257,0.00023318,0.00538218,-0.00560430,-0.01342 636,0.01808488,0.00062961,0.01760017,-0.16756613,-0.09386695,-0.038349 23,0.64178783,-0.00616614,-0.03035413,0.03271263,0.00216120,0.02850123 ,-0.00137330,0.00560215,-0.01861627,-0.02893918,-0.00063138,-0.0588161 8,0.02644174,-0.11952491,-0.29578197,-0.05621340,0.01698719,0.69621737 ,-0.01710775,-0.03271263,0.07605406,0.00200125,0.07026279,-0.01976607, 0.01342771,-0.02894575,-0.04220684,0.01759813,-0.02645870,0.04436840,- 0.03780627,0.00153446,-0.05352498,0.06099207,-0.03078730,0.07470224,-0 .12612203,0.11831442,0.03363184,0.00925971,-0.01203420,-0.00468938,-0. 00017701,-0.00280982,0.00061327,0.00001560,-0.00076935,0.00129455,0.00 038038,0.00132715,-0.00009590,-0.00042669,-0.00226374,-0.00215265,0.12 521071,0.11674017,-0.26067512,-0.04830591,0.01642225,-0.01855703,-0.00 831668,-0.00414990,-0.00332416,0.00221589,-0.00012774,0.00032157,0.000 19807,-0.00006972,-0.00010064,-0.00014962,-0.00009227,0.00020940,0.000 82198,-0.12656825,0.27677921,0.03437045,-0.06014215,-0.03985842,-0.005 65551,0.01389263,0.00376182,0.00331641,-0.00045613,0.00197125,0.000169 79,-0.00208959,0.00244542,0.00083727,0.00294400,-0.00000152,0.00284095 ,-0.00776531,-0.00658487,-0.03457077,0.05284369,0.04208362,-0.01245591 ,0.00106817,0.00135491,-0.31637228,0.00000840,0.05055529,-0.01245626,- 0.00106941,0.00135425,-0.00007795,0.00015893,-0.00010494,-0.00047250,0 .00000035,0.00022572,-0.00007872,-0.00015965,-0.00010614,0.00102157,-0 .00011873,-0.00111729,0.33806990,-0.03063601,0.00143517,0.00294183,0.0 0000703,-0.05835923,0.00000166,0.03063735,0.00143791,-0.00294390,-0.00 021510,0.00037994,-0.00030296,-0.00000019,-0.00036612,-0.00000018,0.00 021503,0.00037954,0.00030365,0.00029026,0.00115762,-0.00048432,-0.0000 0742,0.06150343,0.00851874,0.00083183,0.00171696,0.04153295,0.00000920 ,-0.04744569,0.00851889,-0.00083860,0.00170904,-0.00066984,-0.00045223 ,0.00104716,-0.00062361,0.00000371,0.00131987,-0.00067187,0.00044835,0 .00103948,-0.00126154,0.00028732,-0.00417840,-0.05612647,-0.00000115,0 .03659555,-0.00007872,-0.00015965,0.00010614,-0.00047250,0.00000035,-0 .00022572,-0.00007795,0.00015893,0.00010494,-0.01245626,-0.00106941,-0 .00135425,-0.31637228,0.00000840,-0.05055529,-0.01245591,0.00106817,-0 .00135491,-0.00001639,-0.00005277,-0.00010012,0.00034348,0.00000004,0. 00013967,0.33806990,0.00021503,0.00037954,-0.00030365,-0.00000019,-0.0 0036612,0.00000018,-0.00021510,0.00037994,0.00030296,0.03063735,0.0014 3791,0.00294390,0.00000703,-0.05835923,-0.00000166,-0.03063601,0.00143 517,-0.00294183,0.00001992,-0.00004196,-0.00000223,0.00000004,0.000113 55,0.00000007,-0.00000742,0.06150343,0.00067187,-0.00044835,0.00103948 ,0.00062361,-0.00000371,0.00131987,0.00066984,0.00045223,0.00104716,-0 .00851889,0.00083860,0.00170904,-0.04153295,-0.00000920,-0.04744569,-0 .00851874,-0.00083183,0.00171696,-0.00000872,0.00004347,-0.00016005,-0 .00013967,-0.00000007,-0.00103747,0.05612647,0.00000115,0.03659555,-0. 00201233,-0.00006124,-0.00039453,0.00070216,0.00013551,-0.00015553,-0. 00019674,-0.00017645,-0.00009202,0.00102700,0.00127440,-0.00008499,-0. 01230608,0.00066790,-0.00018097,-0.33794684,-0.01781042,-0.00294749,0. 00024835,-0.00013647,0.00002181,0.00017059,0.00015946,0.00020796,0.000 57433,-0.00232569,-0.00073517,0.35751605,-0.00066641,-0.00038309,0.001 05378,-0.00010568,0.00081225,0.00006294,0.00009093,-0.00028154,-0.0005 1698,-0.00041415,0.00126856,0.00012925,-0.02973284,0.00340246,0.000595 34,-0.01580473,-0.06010451,0.00029774,0.00010157,0.00008687,0.00004546 ,0.00004050,-0.00001476,-0.00002937,-0.00223241,-0.00436259,-0.0013223 0,0.02159967,0.05441651,0.00991709,0.00417215,-0.01636746,-0.00071668, -0.00751451,0.00085049,-0.00197895,0.00393862,0.00446256,-0.00103557,0 .00414074,-0.00870467,-0.01152035,-0.01167089,0.00023465,0.00868239,0. 00890633,-0.01974656,-0.00003802,-0.00012703,-0.00073930,0.00006095,-0 .00023866,0.00031539,-0.00245001,-0.00254585,0.00654932,0.00438066,0.0 0122115,0.03360063,-0.00042669,-0.00226374,0.00215265,0.00038038,0.001 32715,0.00009590,0.00001560,-0.00076935,-0.00129455,-0.00017701,-0.002 80982,-0.00061327,0.00925971,-0.01203420,0.00468938,-0.12612203,0.1183 1442,-0.03363184,0.00043916,-0.00006910,-0.00045266,-0.00001639,0.0000 1992,0.00000872,0.00102157,0.00029026,0.00126154,-0.01093395,0.0258191 5,-0.00669663,0.12521071,-0.00009227,0.00020940,-0.00082198,-0.0000697 2,-0.00010064,0.00014962,-0.00012774,0.00032157,-0.00019807,-0.0041499 0,-0.00332416,-0.00221589,0.01642225,-0.01855703,0.00831668,0.11674017 ,-0.26067512,0.04830591,-0.00006910,0.00064954,0.00022368,-0.00005277, -0.00004196,-0.00004347,-0.00011873,0.00115762,-0.00028732,-0.00259546 ,0.00453099,-0.00107059,-0.12656825,0.27677921,-0.00284095,0.00776531, -0.00658487,-0.00083727,-0.00294400,-0.00000152,-0.00016979,0.00208959 ,0.00244542,-0.00331641,0.00045613,0.00197125,0.00565551,-0.01389263,0 .00376182,-0.03437045,0.06014215,-0.03985842,0.00045266,-0.00022368,0. 00072829,0.00010012,0.00000223,-0.00016005,0.00111729,0.00048432,-0.00 417840,0.00050112,-0.00093514,0.00067931,0.03457077,-0.05284369,0.0420 8362,-0.33794684,-0.01781042,0.00294749,-0.01230608,0.00066790,0.00018 097,0.00102700,0.00127440,0.00008499,-0.00019674,-0.00017645,0.0000920 2,0.00070216,0.00013551,0.00015553,-0.00201233,-0.00006124,0.00039453, -0.01093395,-0.00259546,-0.00050112,0.00057433,-0.00232569,0.00073517, 0.00017059,0.00015946,-0.00020796,0.00212982,0.00001609,0.00100807,0.0 0024835,-0.00013647,-0.00002181,0.35751605,-0.01580473,-0.06010451,-0. 00029774,-0.02973284,0.00340246,-0.00059534,-0.00041415,0.00126856,-0. 00012925,0.00009093,-0.00028154,0.00051698,-0.00010568,0.00081225,-0.0 0006294,-0.00066641,-0.00038309,-0.00105378,0.02581915,0.00453099,0.00 093514,-0.00223241,-0.00436259,0.00132230,0.00004050,-0.00001476,0.000 02937,0.00001609,0.00084612,0.00036439,0.00010157,0.00008687,-0.000045 46,0.02159967,0.05441651,-0.00868239,-0.00890633,-0.01974656,0.0115203 5,0.01167089,0.00023465,0.00103557,-0.00414074,-0.00870467,0.00197895, -0.00393862,0.00446256,0.00071668,0.00751451,0.00085049,-0.00991709,-0 .00417215,-0.01636746,0.00669663,0.00107059,0.00067931,0.00245001,0.00 254585,0.00654932,-0.00006095,0.00023866,0.00031539,-0.00100807,-0.000 36439,-0.00090668,0.00003802,0.00012703,-0.00073930,-0.00438066,-0.001 22115,0.03360063,-0.00017534,0.00281050,0.00061350,0.00925942,0.012030 13,-0.00469178,-0.12606872,-0.11826958,0.03366822,-0.00042718,0.002264 82,-0.00215226,0.00038035,-0.00132787,-0.00009568,0.00001579,0.0007696 7,0.00129574,0.00060587,0.00079052,0.00025905,0.00102103,-0.00029104,- 0.00126331,-0.00001636,-0.00002004,-0.00000881,0.00007195,0.00007012,- 0.00025260,0.00007107,0.00000565,-0.00004680,0.00035157,0.00049233,0.0 0016824,0.12515269,0.00415101,-0.00332327,-0.00221385,-0.01641935,-0.0 1855816,0.00832206,-0.11670136,-0.26069044,0.04838546,0.00009353,0.000 21166,-0.00082281,0.00006970,-0.00010180,0.00014980,0.00012780,0.00032 241,-0.00019745,-0.00079048,-0.00122940,0.00032266,0.00011831,0.001157 78,-0.00028941,0.00005274,-0.00004189,-0.00004355,0.00002041,0.0000009 2,-0.00000808,-0.00000562,0.00000633,-0.00001542,-0.00004226,0.0001858 2,0.00005866,0.12652813,0.27679855,0.00331781,0.00045715,0.00197322,-0 .00565101,-0.01389417,0.00376508,0.03440657,0.06023096,-0.03990148,0.0 0283632,0.00775509,-0.00657071,0.00083663,-0.00294101,-0.00000061,0.00 016949,0.00208821,0.00244579,0.00025912,-0.00032266,0.00054440,-0.0011 1741,0.00048337,-0.00418113,-0.00010003,0.00000209,-0.00016029,0.00005 423,-0.00001983,-0.00031309,0.00004668,-0.00001519,-0.00031736,0.00048 067,0.00030348,-0.00006089,-0.03461009,-0.05292969,0.04210989,0.001027 30,-0.00127369,0.00008214,-0.01231143,-0.00067197,0.00018325,-0.337951 19,0.01776622,0.00303221,-0.00201489,0.00006218,0.00039264,0.00070249, -0.00013720,0.00015572,-0.00019610,0.00017785,0.00009325,0.00035164,0. 00004225,0.00048059,0.00057482,0.00232591,0.00073755,0.00017066,-0.000 15951,-0.00020816,0.00012974,0.00001095,-0.00005278,0.00007200,-0.0000 2043,-0.00005437,0.00047439,0.00071491,-0.00086066,-0.01092873,0.00259 282,-0.00049806,0.35751989,0.00041402,0.00126995,0.00012757,0.02973867 ,0.00340222,0.00058551,0.01575080,-0.06009688,0.00030286,0.00066354,-0 .00038095,0.00105096,0.00010623,0.00081007,0.00006320,-0.00009059,-0.0 0028054,-0.00051535,-0.00049188,0.00018588,-0.00030289,0.00223343,-0.0 0436352,-0.00132139,-0.00004049,-0.00001486,-0.00002930,-0.00001086,-0 .00021835,0.00028796,-0.00007004,0.00000090,-0.00001994,-0.00071458,-0 .00018566,-0.00020293,-0.02582004,0.00452665,-0.00092794,-0.02155048,0 .05441177,0.00103415,0.00413763,-0.00870619,0.01151625,-0.01166651,0.0 0023590,-0.00859856,0.00890523,-0.01975415,-0.00990915,0.00416891,-0.0 1636184,0.00071608,-0.00751185,0.00085131,0.00197971,0.00393785,0.0044 6124,0.00016799,-0.00005863,-0.00006120,0.00244997,-0.00254406,0.00655 567,-0.00006066,-0.00023881,0.00031458,0.00005233,0.00028837,-0.001167 32,0.00025240,-0.00000802,-0.00031299,-0.00086134,0.00020255,0.0013136 2,0.00670168,-0.00106999,0.00067866,-0.00447010,0.00122037,0.03360167, -0.00019610,0.00017785,-0.00009325,0.00070249,-0.00013720,-0.00015572, -0.00201489,0.00006218,-0.00039264,-0.33795119,0.01776622,-0.00303221, -0.01231143,-0.00067197,-0.00018325,0.00102730,-0.00127369,-0.00008214 ,0.00007200,-0.00002043,0.00005437,0.00017066,-0.00015951,0.00020816,0 .00057482,0.00232591,-0.00073755,0.00047439,0.00071491,0.00086066,0.00 035164,0.00004225,-0.00048059,0.00012974,0.00001095,0.00005278,0.00024 849,0.00013637,0.00002201,0.00213093,-0.00001617,-0.00100879,0.3575198 9,-0.00009059,-0.00028054,0.00051535,0.00010623,0.00081007,-0.00006320 ,0.00066354,-0.00038095,-0.00105096,0.01575080,-0.06009688,-0.00030286 ,0.02973867,0.00340222,-0.00058551,0.00041402,0.00126995,-0.00012757,- 0.00007004,0.00000090,0.00001994,-0.00004049,-0.00001486,0.00002930,0. 00223343,-0.00436352,0.00132139,-0.00071458,-0.00018566,0.00020293,-0. 00049188,0.00018588,0.00030289,-0.00001086,-0.00021835,-0.00028796,-0. 00010156,0.00008669,-0.00004525,-0.00001617,0.00084663,0.00036393,-0.0 2155048,0.05441177,-0.00197971,-0.00393785,0.00446124,-0.00071608,0.00 751185,0.00085131,0.00990915,-0.00416891,-0.01636184,0.00859856,-0.008 90523,-0.01975415,-0.01151625,0.01166651,0.00023590,-0.00103415,-0.004 13763,-0.00870619,-0.00025240,0.00000802,-0.00031299,0.00006066,0.0002 3881,0.00031458,-0.00244997,0.00254406,0.00655567,0.00086134,-0.000202 55,0.00131362,-0.00016799,0.00005863,-0.00006120,-0.00005233,-0.000288 37,-0.00116732,-0.00003803,0.00012699,-0.00073897,0.00100879,-0.000363 93,-0.00091000,0.00447010,-0.00122037,0.03360167,0.00001579,0.00076967 ,-0.00129574,0.00038035,-0.00132787,0.00009568,-0.00042718,0.00226482, 0.00215226,-0.12606872,-0.11826958,-0.03366822,0.00925942,0.01203013,0 .00469178,-0.00017534,0.00281050,-0.00061350,0.00007107,0.00000565,0.0 0004680,-0.00001636,-0.00002004,0.00000881,0.00102103,-0.00029104,0.00 126331,0.00035157,0.00049233,-0.00016824,0.00060587,0.00079052,-0.0002 5905,0.00007195,0.00007012,0.00025260,0.00043812,0.00006825,-0.0004529 3,0.00024849,-0.00010156,0.00003803,-0.01092873,-0.02582004,-0.0067016 8,0.12515269,0.00012780,0.00032241,0.00019745,0.00006970,-0.00010180,- 0.00014980,0.00009353,0.00021166,0.00082281,-0.11670136,-0.26069044,-0 .04838546,-0.01641935,-0.01855816,-0.00832206,0.00415101,-0.00332327,0 .00221385,-0.00000562,0.00000633,0.00001542,0.00005274,-0.00004189,0.0 0004355,0.00011831,0.00115778,0.00028941,-0.00004226,0.00018582,-0.000 05866,-0.00079048,-0.00122940,-0.00032266,0.00002041,0.00000092,0.0000 0808,0.00006825,0.00064816,-0.00022462,0.00013637,0.00008669,-0.000126 99,0.00259282,0.00452665,0.00106999,0.12652813,0.27679855,-0.00016949, -0.00208821,0.00244579,-0.00083663,0.00294101,-0.00000061,-0.00283632, -0.00775509,-0.00657071,-0.03440657,-0.06023096,-0.03990148,0.00565101 ,0.01389417,0.00376508,-0.00331781,-0.00045715,0.00197322,-0.00004668, 0.00001519,-0.00031736,0.00010003,-0.00000209,-0.00016029,0.00111741,- 0.00048337,-0.00418113,-0.00048067,-0.00030348,-0.00006089,-0.00025912 ,0.00032266,0.00054440,-0.00005423,0.00001983,-0.00031309,0.00045293,0 .00022462,0.00072750,-0.00002201,0.00004525,-0.00073897,0.00049806,0.0 0092794,0.00067866,0.03461009,0.05292969,0.04210989||0.00000257,-0.000 00306,0.00002024,0.00000398,-0.00000080,0.00002154,-0.00001100,-0.0000 0574,-0.00003320,-0.00001100,-0.00000574,0.00003320,0.00000398,-0.0000 0080,-0.00002154,0.00000257,-0.00000306,-0.00002024,0.00000182,-0.0000 0519,-0.00000249,0.00000538,0.00000268,-0.00000843,0.00000538,0.000002 68,0.00000843,-0.00000554,0.00000227,-0.00000355,0.00000182,-0.0000051 9,0.00000249,-0.00000554,0.00000227,0.00000355,0.00000836,0.00000575,0 .00001580,-0.00000558,0.00000410,0.00000400,-0.00000558,0.00000410,-0. 00000400,0.00000836,0.00000575,-0.00001580|||@ Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 21:56:54 2015.