Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5160. 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 03-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Ex ii)\EX 2) TRI AM1-6 31 tri.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity genchk ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=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=1,71=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=1,71=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 1.57674 -0.693 -0.22732 C -0.44698 -1.4372 0.48963 C -0.44697 1.4372 0.48963 C 1.57674 0.69299 -0.22732 H 2.0757 -1.23587 0.57039 H 1.47368 -1.23597 -1.16007 H 2.07571 1.23585 0.57039 H 1.47369 1.23596 -1.16007 H -0.39423 2.51757 0.3789 H -0.39425 -2.51757 0.3789 C -1.32276 0.70359 -0.28988 H -1.87053 1.21337 -1.08121 C -1.32277 -0.70358 -0.28988 H -1.87053 -1.21336 -1.08121 H -0.12658 -1.06859 1.45741 H -0.12658 1.06859 1.45741 Add virtual bond connecting atoms C1 and C2 Dist= 4.29D+00. Add virtual bond connecting atoms C1 and H15 Dist= 4.58D+00. Add virtual bond connecting atoms C4 and C3 Dist= 4.29D+00. Add virtual bond connecting atoms C4 and H16 Dist= 4.58D+00. Add virtual bond connecting atoms H5 and H15 Dist= 4.50D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2723 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.386 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0842 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.425 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0873 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.3831 calculate D2E/DX2 analytically ! ! R8 R(2,15) 1.084 calculate D2E/DX2 analytically ! ! R9 R(3,4) 2.2723 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0873 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.3831 calculate D2E/DX2 analytically ! ! R12 R(3,16) 1.084 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0863 calculate D2E/DX2 analytically ! ! R14 R(4,8) 1.0842 calculate D2E/DX2 analytically ! ! R15 R(4,16) 2.425 calculate D2E/DX2 analytically ! ! R16 R(5,15) 2.3801 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0891 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.4072 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0891 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.118 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 90.7855 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 91.3048 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 119.9832 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 120.0536 calculate D2E/DX2 analytically ! ! A6 A(4,1,15) 98.9101 calculate D2E/DX2 analytically ! ! A7 A(5,1,6) 115.1607 calculate D2E/DX2 analytically ! ! A8 A(6,1,15) 116.9595 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 104.4833 calculate D2E/DX2 analytically ! ! A10 A(1,2,13) 102.263 calculate D2E/DX2 analytically ! ! A11 A(10,2,13) 120.0236 calculate D2E/DX2 analytically ! ! A12 A(10,2,15) 114.485 calculate D2E/DX2 analytically ! ! A13 A(13,2,15) 120.6615 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 104.4833 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 102.2631 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 120.0235 calculate D2E/DX2 analytically ! ! A17 A(9,3,16) 114.485 calculate D2E/DX2 analytically ! ! A18 A(11,3,16) 120.6615 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.1181 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 119.9832 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 120.0535 calculate D2E/DX2 analytically ! ! A22 A(1,4,16) 98.9102 calculate D2E/DX2 analytically ! ! A23 A(3,4,7) 90.7856 calculate D2E/DX2 analytically ! ! A24 A(3,4,8) 91.3049 calculate D2E/DX2 analytically ! ! A25 A(7,4,8) 115.1607 calculate D2E/DX2 analytically ! ! A26 A(7,4,16) 74.6365 calculate D2E/DX2 analytically ! ! A27 A(8,4,16) 116.9595 calculate D2E/DX2 analytically ! ! A28 A(3,11,12) 118.6672 calculate D2E/DX2 analytically ! ! A29 A(3,11,13) 122.0346 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 117.9096 calculate D2E/DX2 analytically ! ! A31 A(2,13,11) 122.0346 calculate D2E/DX2 analytically ! ! A32 A(2,13,14) 118.6673 calculate D2E/DX2 analytically ! ! A33 A(11,13,14) 117.9097 calculate D2E/DX2 analytically ! ! A34 A(2,15,5) 85.2315 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) 175.2723 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 49.4699 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,10) -62.4706 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) 171.7271 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,10) 52.7194 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,13) -73.0829 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,7) 102.5181 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,8) -103.2033 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,16) 25.1777 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -102.5179 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,7) 0.0002 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,8) 154.2788 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,16) -77.3402 calculate D2E/DX2 analytically ! ! D15 D(6,1,4,3) 103.2032 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,7) -154.2787 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,8) -0.0001 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,16) 128.3809 calculate D2E/DX2 analytically ! ! D19 D(15,1,4,3) -25.1777 calculate D2E/DX2 analytically ! ! D20 D(15,1,4,7) 77.3404 calculate D2E/DX2 analytically ! ! D21 D(15,1,4,8) -128.381 calculate D2E/DX2 analytically ! ! D22 D(15,1,4,16) 0.0 calculate D2E/DX2 analytically ! ! D23 D(1,2,13,11) -57.9019 calculate D2E/DX2 analytically ! ! D24 D(1,2,13,14) 108.3614 calculate D2E/DX2 analytically ! ! D25 D(10,2,13,11) -172.8131 calculate D2E/DX2 analytically ! ! D26 D(10,2,13,14) -6.5497 calculate D2E/DX2 analytically ! ! D27 D(15,2,13,11) 33.148 calculate D2E/DX2 analytically ! ! D28 D(15,2,13,14) -160.5887 calculate D2E/DX2 analytically ! ! D29 D(5,2,15,1) 20.9928 calculate D2E/DX2 analytically ! ! D30 D(10,2,15,5) 82.5108 calculate D2E/DX2 analytically ! ! D31 D(13,2,15,5) -122.1014 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,1) -175.2722 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,7) 62.4706 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,8) -52.7194 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,1) -49.4698 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,7) -171.727 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,8) 73.083 calculate D2E/DX2 analytically ! ! D38 D(4,3,11,12) -108.3613 calculate D2E/DX2 analytically ! ! D39 D(4,3,11,13) 57.9019 calculate D2E/DX2 analytically ! ! D40 D(9,3,11,12) 6.5499 calculate D2E/DX2 analytically ! ! D41 D(9,3,11,13) 172.8131 calculate D2E/DX2 analytically ! ! D42 D(16,3,11,12) 160.5885 calculate D2E/DX2 analytically ! ! D43 D(16,3,11,13) -33.1483 calculate D2E/DX2 analytically ! ! D44 D(3,11,13,2) 0.0001 calculate D2E/DX2 analytically ! ! D45 D(3,11,13,14) -166.3625 calculate D2E/DX2 analytically ! ! D46 D(12,11,13,2) 166.3626 calculate D2E/DX2 analytically ! ! D47 D(12,11,13,14) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576735 -0.692998 -0.227319 2 6 0 -0.446981 -1.437202 0.489632 3 6 0 -0.446970 1.437203 0.489632 4 6 0 1.576738 0.692990 -0.227318 5 1 0 2.075699 -1.235865 0.570390 6 1 0 1.473679 -1.235970 -1.160072 7 1 0 2.075707 1.235853 0.570391 8 1 0 1.473686 1.235963 -1.160071 9 1 0 -0.394233 2.517570 0.378896 10 1 0 -0.394250 -2.517568 0.378896 11 6 0 -1.322764 0.703589 -0.289882 12 1 0 -1.870525 1.213372 -1.081210 13 6 0 -1.322769 -0.703582 -0.289883 14 1 0 -1.870533 -1.213360 -1.081210 15 1 0 -0.126582 -1.068592 1.457408 16 1 0 -0.126576 1.068592 1.457409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.272286 0.000000 3 C 3.024427 2.874405 0.000000 4 C 1.385988 3.024430 2.272282 0.000000 5 H 1.086282 2.531990 3.676367 2.146109 0.000000 6 H 1.084190 2.539873 3.681884 2.145120 1.832192 7 H 2.146108 3.676370 2.531988 1.086283 2.471718 8 H 2.145119 3.681887 2.539869 1.084190 3.076824 9 H 3.815751 3.956674 1.087307 2.753419 4.497278 10 H 2.753422 1.087306 3.956672 3.815753 2.789280 11 C 3.218923 2.440824 1.383057 2.900196 4.006382 12 H 4.030754 3.394048 2.131702 3.589366 4.929425 13 C 2.900198 1.383057 2.440825 3.218924 3.545840 14 H 3.589368 2.131701 3.394048 4.030754 4.277971 15 H 2.425008 1.084029 2.705226 2.973680 2.380089 16 H 2.973681 2.705227 1.084029 2.425007 3.308676 6 7 8 9 10 6 H 0.000000 7 H 3.076824 0.000000 8 H 2.471933 1.832192 0.000000 9 H 4.466159 2.789278 2.738623 0.000000 10 H 2.738626 4.497280 4.466162 5.035138 0.000000 11 C 3.512722 3.545840 2.976707 2.144752 3.418370 12 H 4.145986 4.277971 3.345217 2.451995 4.269802 13 C 2.976707 4.006385 3.512723 3.418372 2.144751 14 H 3.345218 4.929426 4.145986 4.269802 2.451995 15 H 3.072467 3.308677 3.837060 3.754382 1.826025 16 H 3.837060 2.380090 3.072467 1.826025 3.754382 11 12 13 14 15 11 C 0.000000 12 H 1.089092 0.000000 13 C 1.407171 2.144982 0.000000 14 H 2.144981 2.426732 1.089090 0.000000 15 H 2.761250 3.833181 2.148749 3.083327 0.000000 16 H 2.148748 3.083327 2.761251 3.833181 2.137184 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576734 -0.693000 -0.227319 2 6 0 -0.446983 -1.437201 0.489632 3 6 0 -0.446969 1.437204 0.489632 4 6 0 1.576739 0.692988 -0.227318 5 1 0 2.075698 -1.235867 0.570390 6 1 0 1.473678 -1.235971 -1.160072 7 1 0 2.075708 1.235851 0.570391 8 1 0 1.473687 1.235962 -1.160071 9 1 0 -0.394231 2.517571 0.378896 10 1 0 -0.394253 -2.517567 0.378896 11 6 0 -1.322763 0.703590 -0.289882 12 1 0 -1.870524 1.213374 -1.081210 13 6 0 -1.322770 -0.703581 -0.289883 14 1 0 -1.870534 -1.213358 -1.081210 15 1 0 -0.126583 -1.068592 1.457408 16 1 0 -0.126575 1.068592 1.457409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403612 3.4578334 2.2553290 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 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 223.9782043341 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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 canonical form, NReq=19626819. 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) = -234.543896545 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0103 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 canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D-01 1.39D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.22D-02 3.81D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.32D-05 2.12D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-07 5.50D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 8.20D-11 1.26D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.67D-14 4.77D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 246 with 51 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 -- -10.18530 -10.18529 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73933 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51484 -0.48498 -0.45842 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33508 -0.22108 -0.21895 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09612 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25000 0.29348 0.32426 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46599 0.50500 0.52395 Alpha virt. eigenvalues -- 0.55562 0.57716 0.58425 0.61580 0.62707 Alpha virt. eigenvalues -- 0.64310 0.65790 0.67238 0.67546 0.73023 Alpha virt. eigenvalues -- 0.74529 0.82097 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88480 0.89383 0.93857 0.95402 Alpha virt. eigenvalues -- 0.96128 0.98966 1.00750 1.05960 1.07025 Alpha virt. eigenvalues -- 1.11169 1.16089 1.23215 1.28854 1.38666 Alpha virt. eigenvalues -- 1.39800 1.49549 1.52969 1.60927 1.61223 Alpha virt. eigenvalues -- 1.73967 1.76518 1.82976 1.92159 1.93227 Alpha virt. eigenvalues -- 1.96093 1.97570 1.99294 2.03557 2.05345 Alpha virt. eigenvalues -- 2.09033 2.13049 2.19530 2.19767 2.25200 Alpha virt. eigenvalues -- 2.27787 2.27835 2.43194 2.52855 2.57666 Alpha virt. eigenvalues -- 2.60457 2.60927 2.67135 2.70070 2.87019 Alpha virt. eigenvalues -- 3.05006 4.12014 4.22895 4.27925 4.28736 Alpha virt. eigenvalues -- 4.43249 4.53694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022968 0.090606 -0.014184 0.570308 0.376824 0.382180 2 C 0.090606 5.097597 -0.030612 -0.014184 -0.008620 -0.007006 3 C -0.014184 -0.030612 5.097597 0.090607 0.000867 0.000601 4 C 0.570308 -0.014184 0.090607 5.022968 -0.038179 -0.034305 5 H 0.376824 -0.008620 0.000867 -0.038179 0.570628 -0.042363 6 H 0.382180 -0.007006 0.000601 -0.034305 -0.042363 0.553322 7 H -0.038179 0.000867 -0.008620 0.376824 -0.008120 0.004827 8 H -0.034305 0.000601 -0.007006 0.382180 0.004827 -0.007937 9 H 0.000937 0.000390 0.362273 -0.004593 -0.000025 -0.000024 10 H -0.004593 0.362273 0.000390 0.000937 0.000387 -0.000780 11 C -0.022215 -0.043048 0.564537 -0.013605 0.000523 0.000449 12 H -0.000100 0.006654 -0.059616 0.000601 0.000006 -0.000006 13 C -0.013605 0.564538 -0.043048 -0.022215 0.000309 -0.002515 14 H 0.000601 -0.059616 0.006654 -0.000100 -0.000044 0.000399 15 H -0.013425 0.370663 0.005834 -0.006330 -0.002764 0.000917 16 H -0.006330 0.005834 0.370663 -0.013425 0.000433 -0.000001 7 8 9 10 11 12 1 C -0.038179 -0.034305 0.000937 -0.004593 -0.022215 -0.000100 2 C 0.000867 0.000601 0.000390 0.362273 -0.043048 0.006654 3 C -0.008620 -0.007006 0.362273 0.000390 0.564537 -0.059616 4 C 0.376824 0.382180 -0.004593 0.000937 -0.013605 0.000601 5 H -0.008120 0.004827 -0.000025 0.000387 0.000523 0.000006 6 H 0.004827 -0.007937 -0.000024 -0.000780 0.000449 -0.000006 7 H 0.570628 -0.042363 0.000387 -0.000025 0.000309 -0.000044 8 H -0.042363 0.553322 -0.000780 -0.000024 -0.002515 0.000399 9 H 0.000387 -0.000780 0.573356 -0.000007 -0.026901 -0.007313 10 H -0.000025 -0.000024 -0.000007 0.573356 0.005469 -0.000159 11 C 0.000309 -0.002515 -0.026901 0.005469 4.789070 0.369502 12 H -0.000044 0.000399 -0.007313 -0.000159 0.369502 0.617455 13 C 0.000523 0.000449 0.005469 -0.026901 0.546416 -0.045299 14 H 0.000006 -0.000006 -0.000159 -0.007313 -0.045299 -0.008006 15 H 0.000433 -0.000001 -0.000092 -0.043175 -0.013390 -0.000012 16 H -0.002764 0.000917 -0.043175 -0.000092 -0.029610 0.005451 13 14 15 16 1 C -0.013605 0.000601 -0.013425 -0.006330 2 C 0.564538 -0.059616 0.370663 0.005834 3 C -0.043048 0.006654 0.005834 0.370663 4 C -0.022215 -0.000100 -0.006330 -0.013425 5 H 0.000309 -0.000044 -0.002764 0.000433 6 H -0.002515 0.000399 0.000917 -0.000001 7 H 0.000523 0.000006 0.000433 -0.002764 8 H 0.000449 -0.000006 -0.000001 0.000917 9 H 0.005469 -0.000159 -0.000092 -0.043175 10 H -0.026901 -0.007313 -0.043175 -0.000092 11 C 0.546416 -0.045299 -0.013390 -0.029610 12 H -0.045299 -0.008006 -0.000012 0.005451 13 C 4.789069 0.369502 -0.029609 -0.013390 14 H 0.369502 0.617455 0.005451 -0.000012 15 H -0.029609 0.005451 0.564542 0.005132 16 H -0.013390 -0.000012 0.005132 0.564542 Mulliken charges: 1 1 C -0.297490 2 C -0.336937 3 C -0.336937 4 C -0.297490 5 H 0.145312 6 H 0.152241 7 H 0.145312 8 H 0.152241 9 H 0.140256 10 H 0.140256 11 C -0.079693 12 H 0.120485 13 C -0.079693 14 H 0.120486 15 H 0.155825 16 H 0.155825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000063 2 C -0.040855 3 C -0.040855 4 C 0.000063 11 C 0.040792 13 C 0.040793 APT charges: 1 1 C -0.890707 2 C -0.832991 3 C -0.832992 4 C -0.890708 5 H 0.465748 6 H 0.406598 7 H 0.465748 8 H 0.406598 9 H 0.526349 10 H 0.526349 11 C -0.488987 12 H 0.485000 13 C -0.488986 14 H 0.485000 15 H 0.328990 16 H 0.328991 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018361 2 C 0.022348 3 C 0.022348 4 C -0.018362 11 C -0.003987 13 C -0.003987 Electronic spatial extent (au): = 615.1952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3941 Y= 0.0000 Z= 0.0065 Tot= 0.3942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6378 YY= -35.6281 ZZ= -36.6987 XY= 0.0000 XZ= 2.5891 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9829 YY= 2.0268 ZZ= 0.9562 XY= 0.0000 XZ= 2.5891 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6380 YYY= 0.0000 ZZZ= 0.1720 XYY= 1.1147 XXY= 0.0000 XXZ= -1.8791 XZZ= 1.1859 YZZ= 0.0000 YYZ= -1.1634 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2071 YYYY= -313.5992 ZZZZ= -102.5964 XXXY= 0.0002 XXXZ= 16.8126 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= 2.7277 ZZZY= 0.0000 XXYY= -122.2914 XXZZ= -82.8201 YYZZ= -71.9624 XXYZ= 0.0000 YYXZ= 4.1418 ZZXY= 0.0000 N-N= 2.239782043341D+02 E-N=-9.900807614532D+02 KE= 2.321594471408D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.591 0.000 137.842 12.370 0.000 74.228 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000348 -0.000001651 0.000005880 2 6 0.000004187 0.000007907 -0.000006704 3 6 0.000004023 -0.000007038 -0.000006740 4 6 0.000000514 0.000001669 0.000005859 5 1 -0.000000547 -0.000002633 0.000001152 6 1 -0.000002235 0.000001194 -0.000001757 7 1 -0.000000704 0.000002585 0.000001031 8 1 -0.000002199 -0.000001196 -0.000001685 9 1 0.000006176 0.000000538 -0.000002339 10 1 0.000006200 -0.000001397 -0.000002424 11 6 -0.000011532 0.000000826 0.000002941 12 1 -0.000000734 0.000001069 0.000000476 13 6 -0.000010873 -0.000000267 0.000004091 14 1 -0.000001247 -0.000001541 -0.000000245 15 1 0.000004231 0.000004436 0.000000150 16 1 0.000004392 -0.000004502 0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011532 RMS 0.000004075 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012650 RMS 0.000003218 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02952 0.00167 0.00566 0.00686 0.01261 Eigenvalues --- 0.01460 0.01608 0.01675 0.01872 0.01911 Eigenvalues --- 0.02085 0.02234 0.02312 0.02592 0.02984 Eigenvalues --- 0.03783 0.04770 0.05053 0.06261 0.06355 Eigenvalues --- 0.06675 0.07821 0.09233 0.09981 0.11254 Eigenvalues --- 0.12542 0.12688 0.15910 0.30505 0.31844 Eigenvalues --- 0.33254 0.35261 0.35420 0.35987 0.36100 Eigenvalues --- 0.36116 0.36503 0.36663 0.36997 0.45391 Eigenvalues --- 0.45592 0.50113 Eigenvectors required to have negative eigenvalues: R9 R1 D43 D27 D42 1 0.56059 0.51381 0.22735 -0.19358 0.19184 A34 D28 D13 D16 R5 1 0.16400 -0.16231 0.15826 -0.15342 0.14867 RFO step: Lambda0=6.281063569D-10 Lambda=-1.79854595D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010758 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29400 0.00000 0.00000 0.00005 0.00005 4.29405 R2 2.61914 0.00000 0.00000 -0.00003 -0.00003 2.61911 R3 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R4 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R5 4.58260 0.00000 0.00000 -0.00028 -0.00028 4.58232 R6 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R7 2.61360 0.00000 0.00000 -0.00001 -0.00001 2.61359 R8 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R9 4.29399 0.00000 0.00000 0.00006 0.00006 4.29405 R10 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R11 2.61360 0.00000 0.00000 -0.00001 -0.00001 2.61358 R12 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R13 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R14 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R15 4.58260 -0.00001 0.00000 -0.00028 -0.00028 4.58232 R16 4.49772 0.00000 0.00000 -0.00039 -0.00039 4.49732 R17 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R18 2.65917 0.00000 0.00000 0.00003 0.00003 2.65920 R19 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 A1 1.90447 0.00000 0.00000 -0.00002 -0.00002 1.90445 A2 1.58451 0.00000 0.00000 -0.00007 -0.00007 1.58444 A3 1.59357 0.00000 0.00000 -0.00003 -0.00003 1.59354 A4 2.09410 0.00000 0.00000 0.00005 0.00005 2.09416 A5 2.09533 0.00000 0.00000 -0.00002 -0.00002 2.09531 A6 1.72631 0.00000 0.00000 -0.00003 -0.00003 1.72628 A7 2.00993 0.00000 0.00000 0.00002 0.00002 2.00995 A8 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 A9 1.82358 0.00000 0.00000 -0.00013 -0.00013 1.82344 A10 1.78483 0.00001 0.00000 0.00018 0.00018 1.78500 A11 2.09481 0.00000 0.00000 0.00004 0.00004 2.09485 A12 1.99814 0.00000 0.00000 0.00002 0.00002 1.99816 A13 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A14 1.82358 -0.00001 0.00000 -0.00013 -0.00013 1.82344 A15 1.78483 0.00001 0.00000 0.00018 0.00018 1.78500 A16 2.09481 0.00000 0.00000 0.00004 0.00004 2.09485 A17 1.99814 0.00000 0.00000 0.00002 0.00002 1.99816 A18 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A19 1.90447 0.00000 0.00000 -0.00002 -0.00002 1.90445 A20 2.09410 0.00000 0.00000 0.00006 0.00006 2.09416 A21 2.09533 0.00000 0.00000 -0.00002 -0.00002 2.09531 A22 1.72631 0.00000 0.00000 -0.00003 -0.00003 1.72628 A23 1.58451 0.00000 0.00000 -0.00007 -0.00007 1.58444 A24 1.59357 0.00000 0.00000 -0.00003 -0.00003 1.59354 A25 2.00993 0.00000 0.00000 0.00002 0.00002 2.00995 A26 1.30265 0.00000 0.00000 -0.00007 -0.00007 1.30258 A27 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 A28 2.07113 0.00000 0.00000 0.00002 0.00002 2.07115 A29 2.12991 -0.00001 0.00000 -0.00004 -0.00004 2.12987 A30 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A31 2.12991 0.00000 0.00000 -0.00004 -0.00004 2.12987 A32 2.07113 0.00000 0.00000 0.00001 0.00001 2.07115 A33 2.05791 0.00000 0.00000 0.00001 0.00001 2.05793 A34 1.48757 0.00000 0.00000 0.00014 0.00014 1.48771 D1 3.05908 0.00000 0.00000 0.00002 0.00002 3.05910 D2 0.86341 0.00000 0.00000 -0.00005 -0.00005 0.86336 D3 -1.09032 0.00000 0.00000 0.00004 0.00004 -1.09027 D4 2.99720 0.00000 0.00000 -0.00003 -0.00003 2.99717 D5 0.92013 0.00000 0.00000 0.00006 0.00006 0.92019 D6 -1.27554 0.00000 0.00000 -0.00001 -0.00001 -1.27555 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.78928 0.00000 0.00000 -0.00008 -0.00008 1.78920 D9 -1.80124 0.00000 0.00000 0.00006 0.00006 -1.80118 D10 0.43943 0.00000 0.00000 0.00002 0.00002 0.43945 D11 -1.78928 0.00000 0.00000 0.00007 0.00007 -1.78920 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.69267 0.00000 0.00000 0.00014 0.00014 2.69281 D14 -1.34984 0.00000 0.00000 0.00009 0.00009 -1.34975 D15 1.80124 0.00000 0.00000 -0.00006 -0.00006 1.80118 D16 -2.69267 0.00000 0.00000 -0.00014 -0.00014 -2.69281 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.24067 0.00000 0.00000 -0.00004 -0.00004 2.24063 D19 -0.43943 0.00000 0.00000 -0.00002 -0.00002 -0.43945 D20 1.34984 0.00000 0.00000 -0.00010 -0.00010 1.34975 D21 -2.24067 0.00000 0.00000 0.00004 0.00004 -2.24063 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.01058 0.00000 0.00000 0.00010 0.00010 -1.01048 D24 1.89126 0.00000 0.00000 0.00006 0.00006 1.89132 D25 -3.01616 0.00000 0.00000 0.00012 0.00012 -3.01604 D26 -0.11431 0.00000 0.00000 0.00007 0.00007 -0.11424 D27 0.57854 0.00000 0.00000 0.00000 0.00000 0.57854 D28 -2.80280 0.00000 0.00000 -0.00005 -0.00005 -2.80285 D29 0.36639 0.00000 0.00000 0.00004 0.00004 0.36643 D30 1.44009 -0.00001 0.00000 -0.00026 -0.00026 1.43982 D31 -2.13107 -0.00001 0.00000 -0.00014 -0.00014 -2.13121 D32 -3.05908 0.00000 0.00000 -0.00002 -0.00002 -3.05910 D33 1.09032 0.00000 0.00000 -0.00004 -0.00004 1.09027 D34 -0.92013 0.00000 0.00000 -0.00006 -0.00006 -0.92019 D35 -0.86341 0.00000 0.00000 0.00005 0.00005 -0.86336 D36 -2.99720 0.00000 0.00000 0.00003 0.00003 -2.99717 D37 1.27554 0.00000 0.00000 0.00001 0.00001 1.27555 D38 -1.89126 0.00000 0.00000 -0.00006 -0.00006 -1.89132 D39 1.01058 0.00000 0.00000 -0.00010 -0.00010 1.01048 D40 0.11432 0.00000 0.00000 -0.00008 -0.00008 0.11424 D41 3.01616 0.00000 0.00000 -0.00012 -0.00012 3.01604 D42 2.80280 0.00000 0.00000 0.00005 0.00005 2.80285 D43 -0.57855 0.00000 0.00000 0.00001 0.00001 -0.57854 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -2.90357 0.00000 0.00000 0.00004 0.00004 -2.90353 D46 2.90357 0.00000 0.00000 -0.00004 -0.00004 2.90353 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000364 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-8.678677D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2723 -DE/DX = 0.0 ! ! R2 R(1,4) 1.386 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0863 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0842 -DE/DX = 0.0 ! ! R5 R(1,15) 2.425 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0873 -DE/DX = 0.0 ! ! R7 R(2,13) 1.3831 -DE/DX = 0.0 ! ! R8 R(2,15) 1.084 -DE/DX = 0.0 ! ! R9 R(3,4) 2.2723 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0873 -DE/DX = 0.0 ! ! R11 R(3,11) 1.3831 -DE/DX = 0.0 ! ! R12 R(3,16) 1.084 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0863 -DE/DX = 0.0 ! ! R14 R(4,8) 1.0842 -DE/DX = 0.0 ! ! R15 R(4,16) 2.425 -DE/DX = 0.0 ! ! R16 R(5,15) 2.3801 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0891 -DE/DX = 0.0 ! ! R18 R(11,13) 1.4072 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0891 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.118 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.7855 -DE/DX = 0.0 ! ! A3 A(2,1,6) 91.3048 -DE/DX = 0.0 ! ! A4 A(4,1,5) 119.9832 -DE/DX = 0.0 ! ! A5 A(4,1,6) 120.0536 -DE/DX = 0.0 ! ! A6 A(4,1,15) 98.9101 -DE/DX = 0.0 ! ! A7 A(5,1,6) 115.1607 -DE/DX = 0.0 ! ! A8 A(6,1,15) 116.9595 -DE/DX = 0.0 ! ! A9 A(1,2,10) 104.4833 -DE/DX = 0.0 ! ! A10 A(1,2,13) 102.263 -DE/DX = 0.0 ! ! A11 A(10,2,13) 120.0236 -DE/DX = 0.0 ! ! A12 A(10,2,15) 114.485 -DE/DX = 0.0 ! ! A13 A(13,2,15) 120.6615 -DE/DX = 0.0 ! ! A14 A(4,3,9) 104.4833 -DE/DX = 0.0 ! ! A15 A(4,3,11) 102.2631 -DE/DX = 0.0 ! ! A16 A(9,3,11) 120.0235 -DE/DX = 0.0 ! ! A17 A(9,3,16) 114.485 -DE/DX = 0.0 ! ! A18 A(11,3,16) 120.6615 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.1181 -DE/DX = 0.0 ! ! A20 A(1,4,7) 119.9832 -DE/DX = 0.0 ! ! A21 A(1,4,8) 120.0535 -DE/DX = 0.0 ! ! A22 A(1,4,16) 98.9102 -DE/DX = 0.0 ! ! A23 A(3,4,7) 90.7856 -DE/DX = 0.0 ! ! A24 A(3,4,8) 91.3049 -DE/DX = 0.0 ! ! A25 A(7,4,8) 115.1607 -DE/DX = 0.0 ! ! A26 A(7,4,16) 74.6365 -DE/DX = 0.0 ! ! A27 A(8,4,16) 116.9595 -DE/DX = 0.0 ! ! A28 A(3,11,12) 118.6672 -DE/DX = 0.0 ! ! A29 A(3,11,13) 122.0346 -DE/DX = 0.0 ! ! A30 A(12,11,13) 117.9096 -DE/DX = 0.0 ! ! A31 A(2,13,11) 122.0346 -DE/DX = 0.0 ! ! A32 A(2,13,14) 118.6673 -DE/DX = 0.0 ! ! A33 A(11,13,14) 117.9097 -DE/DX = 0.0 ! ! A34 A(2,15,5) 85.2315 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) 175.2723 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 49.4699 -DE/DX = 0.0 ! ! D3 D(5,1,2,10) -62.4706 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) 171.7271 -DE/DX = 0.0 ! ! D5 D(6,1,2,10) 52.7194 -DE/DX = 0.0 ! ! D6 D(6,1,2,13) -73.0829 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,7) 102.5181 -DE/DX = 0.0 ! ! D9 D(2,1,4,8) -103.2033 -DE/DX = 0.0 ! ! D10 D(2,1,4,16) 25.1777 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -102.5179 -DE/DX = 0.0 ! ! D12 D(5,1,4,7) 0.0002 -DE/DX = 0.0 ! ! D13 D(5,1,4,8) 154.2788 -DE/DX = 0.0 ! ! D14 D(5,1,4,16) -77.3402 -DE/DX = 0.0 ! ! D15 D(6,1,4,3) 103.2032 -DE/DX = 0.0 ! ! D16 D(6,1,4,7) -154.2787 -DE/DX = 0.0 ! ! D17 D(6,1,4,8) -0.0001 -DE/DX = 0.0 ! ! D18 D(6,1,4,16) 128.3809 -DE/DX = 0.0 ! ! D19 D(15,1,4,3) -25.1777 -DE/DX = 0.0 ! ! D20 D(15,1,4,7) 77.3404 -DE/DX = 0.0 ! ! D21 D(15,1,4,8) -128.381 -DE/DX = 0.0 ! ! D22 D(15,1,4,16) 0.0 -DE/DX = 0.0 ! ! D23 D(1,2,13,11) -57.9019 -DE/DX = 0.0 ! ! D24 D(1,2,13,14) 108.3614 -DE/DX = 0.0 ! ! D25 D(10,2,13,11) -172.8131 -DE/DX = 0.0 ! ! D26 D(10,2,13,14) -6.5497 -DE/DX = 0.0 ! ! D27 D(15,2,13,11) 33.148 -DE/DX = 0.0 ! ! D28 D(15,2,13,14) -160.5887 -DE/DX = 0.0 ! ! D29 D(5,2,15,1) 20.9928 -DE/DX = 0.0 ! ! D30 D(10,2,15,5) 82.5108 -DE/DX = 0.0 ! ! D31 D(13,2,15,5) -122.1014 -DE/DX = 0.0 ! ! D32 D(9,3,4,1) -175.2722 -DE/DX = 0.0 ! ! D33 D(9,3,4,7) 62.4706 -DE/DX = 0.0 ! ! D34 D(9,3,4,8) -52.7194 -DE/DX = 0.0 ! ! D35 D(11,3,4,1) -49.4698 -DE/DX = 0.0 ! ! D36 D(11,3,4,7) -171.727 -DE/DX = 0.0 ! ! D37 D(11,3,4,8) 73.083 -DE/DX = 0.0 ! ! D38 D(4,3,11,12) -108.3613 -DE/DX = 0.0 ! ! D39 D(4,3,11,13) 57.9019 -DE/DX = 0.0 ! ! D40 D(9,3,11,12) 6.5499 -DE/DX = 0.0 ! ! D41 D(9,3,11,13) 172.8131 -DE/DX = 0.0 ! ! D42 D(16,3,11,12) 160.5885 -DE/DX = 0.0 ! ! D43 D(16,3,11,13) -33.1483 -DE/DX = 0.0 ! ! D44 D(3,11,13,2) 0.0001 -DE/DX = 0.0 ! ! D45 D(3,11,13,14) -166.3625 -DE/DX = 0.0 ! ! D46 D(12,11,13,2) 166.3626 -DE/DX = 0.0 ! ! D47 D(12,11,13,14) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576735 -0.692998 -0.227319 2 6 0 -0.446981 -1.437202 0.489632 3 6 0 -0.446970 1.437203 0.489632 4 6 0 1.576738 0.692990 -0.227318 5 1 0 2.075699 -1.235865 0.570390 6 1 0 1.473679 -1.235970 -1.160072 7 1 0 2.075707 1.235853 0.570391 8 1 0 1.473686 1.235963 -1.160071 9 1 0 -0.394233 2.517570 0.378896 10 1 0 -0.394250 -2.517568 0.378896 11 6 0 -1.322764 0.703589 -0.289882 12 1 0 -1.870525 1.213372 -1.081210 13 6 0 -1.322769 -0.703582 -0.289883 14 1 0 -1.870533 -1.213360 -1.081210 15 1 0 -0.126582 -1.068592 1.457408 16 1 0 -0.126576 1.068592 1.457409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.272286 0.000000 3 C 3.024427 2.874405 0.000000 4 C 1.385988 3.024430 2.272282 0.000000 5 H 1.086282 2.531990 3.676367 2.146109 0.000000 6 H 1.084190 2.539873 3.681884 2.145120 1.832192 7 H 2.146108 3.676370 2.531988 1.086283 2.471718 8 H 2.145119 3.681887 2.539869 1.084190 3.076824 9 H 3.815751 3.956674 1.087307 2.753419 4.497278 10 H 2.753422 1.087306 3.956672 3.815753 2.789280 11 C 3.218923 2.440824 1.383057 2.900196 4.006382 12 H 4.030754 3.394048 2.131702 3.589366 4.929425 13 C 2.900198 1.383057 2.440825 3.218924 3.545840 14 H 3.589368 2.131701 3.394048 4.030754 4.277971 15 H 2.425008 1.084029 2.705226 2.973680 2.380089 16 H 2.973681 2.705227 1.084029 2.425007 3.308676 6 7 8 9 10 6 H 0.000000 7 H 3.076824 0.000000 8 H 2.471933 1.832192 0.000000 9 H 4.466159 2.789278 2.738623 0.000000 10 H 2.738626 4.497280 4.466162 5.035138 0.000000 11 C 3.512722 3.545840 2.976707 2.144752 3.418370 12 H 4.145986 4.277971 3.345217 2.451995 4.269802 13 C 2.976707 4.006385 3.512723 3.418372 2.144751 14 H 3.345218 4.929426 4.145986 4.269802 2.451995 15 H 3.072467 3.308677 3.837060 3.754382 1.826025 16 H 3.837060 2.380090 3.072467 1.826025 3.754382 11 12 13 14 15 11 C 0.000000 12 H 1.089092 0.000000 13 C 1.407171 2.144982 0.000000 14 H 2.144981 2.426732 1.089090 0.000000 15 H 2.761250 3.833181 2.148749 3.083327 0.000000 16 H 2.148748 3.083327 2.761251 3.833181 2.137184 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576734 -0.693000 -0.227319 2 6 0 -0.446983 -1.437201 0.489632 3 6 0 -0.446969 1.437204 0.489632 4 6 0 1.576739 0.692988 -0.227318 5 1 0 2.075698 -1.235867 0.570390 6 1 0 1.473678 -1.235971 -1.160072 7 1 0 2.075708 1.235851 0.570391 8 1 0 1.473687 1.235962 -1.160071 9 1 0 -0.394231 2.517571 0.378896 10 1 0 -0.394253 -2.517567 0.378896 11 6 0 -1.322763 0.703590 -0.289882 12 1 0 -1.870524 1.213374 -1.081210 13 6 0 -1.322770 -0.703581 -0.289883 14 1 0 -1.870534 -1.213358 -1.081210 15 1 0 -0.126583 -1.068592 1.457408 16 1 0 -0.126575 1.068592 1.457409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403612 3.4578334 2.2553290 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RB3LYP|6-31G(d)|C6H10|ZG1312|03-Dec -2015|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty genchk||Title Card Required||0,1|C,1.576735,-0.692998,-0.227319|C,- 0.446981,-1.437202,0.489632|C,-0.44697,1.437203,0.489632|C,1.576738,0. 69299,-0.227318|H,2.075699,-1.235865,0.57039|H,1.473679,-1.23597,-1.16 0072|H,2.075707,1.235853,0.570391|H,1.473686,1.235963,-1.160071|H,-0.3 94233,2.51757,0.378896|H,-0.39425,-2.517568,0.378896|C,-1.322764,0.703 589,-0.289882|H,-1.870525,1.213372,-1.08121|C,-1.322769,-0.703582,-0.2 89883|H,-1.870533,-1.21336,-1.08121|H,-0.126582,-1.068592,1.457408|H,- 0.126576,1.068592,1.457409||Version=EM64W-G09RevD.01|State=1-A|HF=-234 .5438965|RMSD=8.842e-009|RMSF=4.075e-006|Dipole=0.1550502,-0.0000009,0 .0025744|Polar=0.,0.,0.,0.,0.,0.|Quadrupole=-2.2177463,1.5068632,0.710 8831,0.0000153,1.9249602,-0.0000046|PG=C01 [X(C6H10)]||@ BLACK HOLES SUCK. Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 03 15:22:42 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\zg1312\Desktop\Y3 Computational\Ex ii)\EX 2) TRI AM1-631 tri.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.576735,-0.692998,-0.227319 C,0,-0.446981,-1.437202,0.489632 C,0,-0.44697,1.437203,0.489632 C,0,1.576738,0.69299,-0.227318 H,0,2.075699,-1.235865,0.57039 H,0,1.473679,-1.23597,-1.160072 H,0,2.075707,1.235853,0.570391 H,0,1.473686,1.235963,-1.160071 H,0,-0.394233,2.51757,0.378896 H,0,-0.39425,-2.517568,0.378896 C,0,-1.322764,0.703589,-0.289882 H,0,-1.870525,1.213372,-1.08121 C,0,-1.322769,-0.703582,-0.289883 H,0,-1.870533,-1.21336,-1.08121 H,0,-0.126582,-1.068592,1.457408 H,0,-0.126576,1.068592,1.457409 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2723 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.386 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0863 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0842 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.425 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0873 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.3831 calculate D2E/DX2 analytically ! ! R8 R(2,15) 1.084 calculate D2E/DX2 analytically ! ! R9 R(3,4) 2.2723 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0873 calculate D2E/DX2 analytically ! ! R11 R(3,11) 1.3831 calculate D2E/DX2 analytically ! ! R12 R(3,16) 1.084 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0863 calculate D2E/DX2 analytically ! ! R14 R(4,8) 1.0842 calculate D2E/DX2 analytically ! ! R15 R(4,16) 2.425 calculate D2E/DX2 analytically ! ! R16 R(5,15) 2.3801 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0891 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.4072 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0891 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.118 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 90.7855 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 91.3048 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 119.9832 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 120.0536 calculate D2E/DX2 analytically ! ! A6 A(4,1,15) 98.9101 calculate D2E/DX2 analytically ! ! A7 A(5,1,6) 115.1607 calculate D2E/DX2 analytically ! ! A8 A(6,1,15) 116.9595 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 104.4833 calculate D2E/DX2 analytically ! ! A10 A(1,2,13) 102.263 calculate D2E/DX2 analytically ! ! A11 A(10,2,13) 120.0236 calculate D2E/DX2 analytically ! ! A12 A(10,2,15) 114.485 calculate D2E/DX2 analytically ! ! A13 A(13,2,15) 120.6615 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 104.4833 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 102.2631 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 120.0235 calculate D2E/DX2 analytically ! ! A17 A(9,3,16) 114.485 calculate D2E/DX2 analytically ! ! A18 A(11,3,16) 120.6615 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.1181 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 119.9832 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 120.0535 calculate D2E/DX2 analytically ! ! A22 A(1,4,16) 98.9102 calculate D2E/DX2 analytically ! ! A23 A(3,4,7) 90.7856 calculate D2E/DX2 analytically ! ! A24 A(3,4,8) 91.3049 calculate D2E/DX2 analytically ! ! A25 A(7,4,8) 115.1607 calculate D2E/DX2 analytically ! ! A26 A(7,4,16) 74.6365 calculate D2E/DX2 analytically ! ! A27 A(8,4,16) 116.9595 calculate D2E/DX2 analytically ! ! A28 A(3,11,12) 118.6672 calculate D2E/DX2 analytically ! ! A29 A(3,11,13) 122.0346 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 117.9096 calculate D2E/DX2 analytically ! ! A31 A(2,13,11) 122.0346 calculate D2E/DX2 analytically ! ! A32 A(2,13,14) 118.6673 calculate D2E/DX2 analytically ! ! A33 A(11,13,14) 117.9097 calculate D2E/DX2 analytically ! ! A34 A(2,15,5) 85.2315 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,10) 175.2723 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) 49.4699 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,10) -62.4706 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) 171.7271 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,10) 52.7194 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,13) -73.0829 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,7) 102.5181 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,8) -103.2033 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,16) 25.1777 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -102.5179 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,7) 0.0002 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,8) 154.2788 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,16) -77.3402 calculate D2E/DX2 analytically ! ! D15 D(6,1,4,3) 103.2032 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,7) -154.2787 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,8) -0.0001 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,16) 128.3809 calculate D2E/DX2 analytically ! ! D19 D(15,1,4,3) -25.1777 calculate D2E/DX2 analytically ! ! D20 D(15,1,4,7) 77.3404 calculate D2E/DX2 analytically ! ! D21 D(15,1,4,8) -128.381 calculate D2E/DX2 analytically ! ! D22 D(15,1,4,16) 0.0 calculate D2E/DX2 analytically ! ! D23 D(1,2,13,11) -57.9019 calculate D2E/DX2 analytically ! ! D24 D(1,2,13,14) 108.3614 calculate D2E/DX2 analytically ! ! D25 D(10,2,13,11) -172.8131 calculate D2E/DX2 analytically ! ! D26 D(10,2,13,14) -6.5497 calculate D2E/DX2 analytically ! ! D27 D(15,2,13,11) 33.148 calculate D2E/DX2 analytically ! ! D28 D(15,2,13,14) -160.5887 calculate D2E/DX2 analytically ! ! D29 D(5,2,15,1) 20.9928 calculate D2E/DX2 analytically ! ! D30 D(10,2,15,5) 82.5108 calculate D2E/DX2 analytically ! ! D31 D(13,2,15,5) -122.1014 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,1) -175.2722 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,7) 62.4706 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,8) -52.7194 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,1) -49.4698 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,7) -171.727 calculate D2E/DX2 analytically ! ! D37 D(11,3,4,8) 73.083 calculate D2E/DX2 analytically ! ! D38 D(4,3,11,12) -108.3613 calculate D2E/DX2 analytically ! ! D39 D(4,3,11,13) 57.9019 calculate D2E/DX2 analytically ! ! D40 D(9,3,11,12) 6.5499 calculate D2E/DX2 analytically ! ! D41 D(9,3,11,13) 172.8131 calculate D2E/DX2 analytically ! ! D42 D(16,3,11,12) 160.5885 calculate D2E/DX2 analytically ! ! D43 D(16,3,11,13) -33.1483 calculate D2E/DX2 analytically ! ! D44 D(3,11,13,2) 0.0001 calculate D2E/DX2 analytically ! ! D45 D(3,11,13,14) -166.3625 calculate D2E/DX2 analytically ! ! D46 D(12,11,13,2) 166.3626 calculate D2E/DX2 analytically ! ! D47 D(12,11,13,14) 0.0 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 1.576735 -0.692998 -0.227319 2 6 0 -0.446981 -1.437202 0.489632 3 6 0 -0.446970 1.437203 0.489632 4 6 0 1.576738 0.692990 -0.227318 5 1 0 2.075699 -1.235865 0.570390 6 1 0 1.473679 -1.235970 -1.160072 7 1 0 2.075707 1.235853 0.570391 8 1 0 1.473686 1.235963 -1.160071 9 1 0 -0.394233 2.517570 0.378896 10 1 0 -0.394250 -2.517568 0.378896 11 6 0 -1.322764 0.703589 -0.289882 12 1 0 -1.870525 1.213372 -1.081210 13 6 0 -1.322769 -0.703582 -0.289883 14 1 0 -1.870533 -1.213360 -1.081210 15 1 0 -0.126582 -1.068592 1.457408 16 1 0 -0.126576 1.068592 1.457409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.272286 0.000000 3 C 3.024427 2.874405 0.000000 4 C 1.385988 3.024430 2.272282 0.000000 5 H 1.086282 2.531990 3.676367 2.146109 0.000000 6 H 1.084190 2.539873 3.681884 2.145120 1.832192 7 H 2.146108 3.676370 2.531988 1.086283 2.471718 8 H 2.145119 3.681887 2.539869 1.084190 3.076824 9 H 3.815751 3.956674 1.087307 2.753419 4.497278 10 H 2.753422 1.087306 3.956672 3.815753 2.789280 11 C 3.218923 2.440824 1.383057 2.900196 4.006382 12 H 4.030754 3.394048 2.131702 3.589366 4.929425 13 C 2.900198 1.383057 2.440825 3.218924 3.545840 14 H 3.589368 2.131701 3.394048 4.030754 4.277971 15 H 2.425008 1.084029 2.705226 2.973680 2.380089 16 H 2.973681 2.705227 1.084029 2.425007 3.308676 6 7 8 9 10 6 H 0.000000 7 H 3.076824 0.000000 8 H 2.471933 1.832192 0.000000 9 H 4.466159 2.789278 2.738623 0.000000 10 H 2.738626 4.497280 4.466162 5.035138 0.000000 11 C 3.512722 3.545840 2.976707 2.144752 3.418370 12 H 4.145986 4.277971 3.345217 2.451995 4.269802 13 C 2.976707 4.006385 3.512723 3.418372 2.144751 14 H 3.345218 4.929426 4.145986 4.269802 2.451995 15 H 3.072467 3.308677 3.837060 3.754382 1.826025 16 H 3.837060 2.380090 3.072467 1.826025 3.754382 11 12 13 14 15 11 C 0.000000 12 H 1.089092 0.000000 13 C 1.407171 2.144982 0.000000 14 H 2.144981 2.426732 1.089090 0.000000 15 H 2.761250 3.833181 2.148749 3.083327 0.000000 16 H 2.148748 3.083327 2.761251 3.833181 2.137184 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576734 -0.693000 -0.227319 2 6 0 -0.446983 -1.437201 0.489632 3 6 0 -0.446969 1.437204 0.489632 4 6 0 1.576739 0.692988 -0.227318 5 1 0 2.075698 -1.235867 0.570390 6 1 0 1.473678 -1.235971 -1.160072 7 1 0 2.075708 1.235851 0.570391 8 1 0 1.473687 1.235962 -1.160071 9 1 0 -0.394231 2.517571 0.378896 10 1 0 -0.394253 -2.517567 0.378896 11 6 0 -1.322763 0.703590 -0.289882 12 1 0 -1.870524 1.213374 -1.081210 13 6 0 -1.322770 -0.703581 -0.289883 14 1 0 -1.870534 -1.213358 -1.081210 15 1 0 -0.126583 -1.068592 1.457408 16 1 0 -0.126575 1.068592 1.457409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403612 3.4578334 2.2553290 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 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 223.9782043341 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\Ex ii)\EX 2) TRI AM1-631 tri.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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) = -234.543896545 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0103 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 canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.06D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.85D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.80D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 261 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 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 -- -10.18530 -10.18529 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73933 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51484 -0.48498 -0.45842 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39988 -0.36126 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33508 -0.22108 -0.21895 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09612 0.10980 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25000 0.29348 0.32426 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46599 0.50500 0.52395 Alpha virt. eigenvalues -- 0.55562 0.57716 0.58425 0.61580 0.62707 Alpha virt. eigenvalues -- 0.64310 0.65790 0.67238 0.67546 0.73023 Alpha virt. eigenvalues -- 0.74529 0.82097 0.85458 0.86436 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88480 0.89383 0.93857 0.95402 Alpha virt. eigenvalues -- 0.96128 0.98966 1.00750 1.05960 1.07025 Alpha virt. eigenvalues -- 1.11169 1.16089 1.23215 1.28854 1.38666 Alpha virt. eigenvalues -- 1.39800 1.49549 1.52969 1.60927 1.61223 Alpha virt. eigenvalues -- 1.73967 1.76518 1.82976 1.92159 1.93227 Alpha virt. eigenvalues -- 1.96093 1.97570 1.99294 2.03557 2.05345 Alpha virt. eigenvalues -- 2.09033 2.13049 2.19530 2.19767 2.25200 Alpha virt. eigenvalues -- 2.27787 2.27835 2.43194 2.52855 2.57666 Alpha virt. eigenvalues -- 2.60457 2.60927 2.67135 2.70070 2.87019 Alpha virt. eigenvalues -- 3.05006 4.12014 4.22895 4.27925 4.28736 Alpha virt. eigenvalues -- 4.43249 4.53694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022968 0.090606 -0.014184 0.570308 0.376824 0.382180 2 C 0.090606 5.097597 -0.030612 -0.014184 -0.008620 -0.007006 3 C -0.014184 -0.030612 5.097597 0.090606 0.000867 0.000601 4 C 0.570308 -0.014184 0.090606 5.022968 -0.038179 -0.034305 5 H 0.376824 -0.008620 0.000867 -0.038179 0.570628 -0.042363 6 H 0.382180 -0.007006 0.000601 -0.034305 -0.042363 0.553321 7 H -0.038179 0.000867 -0.008620 0.376824 -0.008120 0.004827 8 H -0.034305 0.000601 -0.007006 0.382180 0.004827 -0.007937 9 H 0.000937 0.000390 0.362273 -0.004593 -0.000025 -0.000024 10 H -0.004593 0.362273 0.000390 0.000937 0.000387 -0.000780 11 C -0.022215 -0.043048 0.564537 -0.013605 0.000523 0.000449 12 H -0.000100 0.006654 -0.059616 0.000601 0.000006 -0.000006 13 C -0.013605 0.564538 -0.043048 -0.022215 0.000309 -0.002515 14 H 0.000601 -0.059616 0.006654 -0.000100 -0.000044 0.000399 15 H -0.013425 0.370663 0.005834 -0.006330 -0.002764 0.000917 16 H -0.006330 0.005834 0.370663 -0.013425 0.000433 -0.000001 7 8 9 10 11 12 1 C -0.038179 -0.034305 0.000937 -0.004593 -0.022215 -0.000100 2 C 0.000867 0.000601 0.000390 0.362273 -0.043048 0.006654 3 C -0.008620 -0.007006 0.362273 0.000390 0.564537 -0.059616 4 C 0.376824 0.382180 -0.004593 0.000937 -0.013605 0.000601 5 H -0.008120 0.004827 -0.000025 0.000387 0.000523 0.000006 6 H 0.004827 -0.007937 -0.000024 -0.000780 0.000449 -0.000006 7 H 0.570628 -0.042363 0.000387 -0.000025 0.000309 -0.000044 8 H -0.042363 0.553322 -0.000780 -0.000024 -0.002515 0.000399 9 H 0.000387 -0.000780 0.573356 -0.000007 -0.026901 -0.007313 10 H -0.000025 -0.000024 -0.000007 0.573356 0.005469 -0.000159 11 C 0.000309 -0.002515 -0.026901 0.005469 4.789071 0.369502 12 H -0.000044 0.000399 -0.007313 -0.000159 0.369502 0.617455 13 C 0.000523 0.000449 0.005469 -0.026901 0.546416 -0.045299 14 H 0.000006 -0.000006 -0.000159 -0.007313 -0.045299 -0.008006 15 H 0.000433 -0.000001 -0.000092 -0.043175 -0.013390 -0.000012 16 H -0.002764 0.000917 -0.043175 -0.000092 -0.029610 0.005451 13 14 15 16 1 C -0.013605 0.000601 -0.013425 -0.006330 2 C 0.564538 -0.059616 0.370663 0.005834 3 C -0.043048 0.006654 0.005834 0.370663 4 C -0.022215 -0.000100 -0.006330 -0.013425 5 H 0.000309 -0.000044 -0.002764 0.000433 6 H -0.002515 0.000399 0.000917 -0.000001 7 H 0.000523 0.000006 0.000433 -0.002764 8 H 0.000449 -0.000006 -0.000001 0.000917 9 H 0.005469 -0.000159 -0.000092 -0.043175 10 H -0.026901 -0.007313 -0.043175 -0.000092 11 C 0.546416 -0.045299 -0.013390 -0.029610 12 H -0.045299 -0.008006 -0.000012 0.005451 13 C 4.789070 0.369502 -0.029609 -0.013390 14 H 0.369502 0.617455 0.005451 -0.000012 15 H -0.029609 0.005451 0.564542 0.005132 16 H -0.013390 -0.000012 0.005132 0.564542 Mulliken charges: 1 1 C -0.297490 2 C -0.336937 3 C -0.336937 4 C -0.297490 5 H 0.145312 6 H 0.152241 7 H 0.145312 8 H 0.152241 9 H 0.140256 10 H 0.140256 11 C -0.079694 12 H 0.120486 13 C -0.079693 14 H 0.120486 15 H 0.155825 16 H 0.155825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000063 2 C -0.040855 3 C -0.040855 4 C 0.000063 11 C 0.040792 13 C 0.040792 APT charges: 1 1 C -0.008335 2 C 0.067077 3 C 0.067078 4 C -0.008334 5 H 0.004333 6 H -0.005117 7 H 0.004333 8 H -0.005117 9 H 0.002054 10 H 0.002055 11 C -0.060617 12 H 0.005071 13 C -0.060616 14 H 0.005071 15 H -0.004468 16 H -0.004469 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009119 2 C 0.064663 3 C 0.064664 4 C -0.009118 11 C -0.055546 13 C -0.055544 Electronic spatial extent (au): = 615.1952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3941 Y= 0.0000 Z= 0.0065 Tot= 0.3942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6378 YY= -35.6281 ZZ= -36.6987 XY= 0.0000 XZ= 2.5891 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9829 YY= 2.0268 ZZ= 0.9562 XY= 0.0000 XZ= 2.5891 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6380 YYY= 0.0000 ZZZ= 0.1720 XYY= 1.1147 XXY= 0.0000 XXZ= -1.8791 XZZ= 1.1859 YZZ= 0.0000 YYZ= -1.1634 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2071 YYYY= -313.5991 ZZZZ= -102.5964 XXXY= 0.0002 XXXZ= 16.8127 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= 2.7277 ZZZY= 0.0000 XXYY= -122.2914 XXZZ= -82.8201 YYZZ= -71.9624 XXYZ= 0.0000 YYXZ= 4.1418 ZZXY= 0.0000 N-N= 2.239782043341D+02 E-N=-9.900807675253D+02 KE= 2.321594489719D+02 Exact polarizability: 76.079 0.000 80.748 6.785 0.000 50.532 Approx polarizability: 130.591 0.000 137.842 12.370 0.000 74.228 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -525.0722 -6.3551 0.0006 0.0009 0.0012 10.3544 Low frequencies --- 19.9083 135.8563 203.7390 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9394754 3.0801334 0.8392002 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 -- -525.0719 135.8007 203.7260 Red. masses -- 8.2376 2.1667 3.9492 Frc consts -- 1.3381 0.0235 0.0966 IR Inten -- 5.8000 0.7238 0.9933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.38 -0.10 0.12 0.09 0.05 0.16 0.06 0.16 -0.12 2 6 0.36 0.12 -0.11 -0.09 -0.06 -0.05 -0.22 -0.12 0.11 3 6 0.36 -0.12 -0.11 0.09 -0.06 0.05 0.22 -0.12 -0.11 4 6 -0.38 0.10 0.12 -0.09 0.05 -0.16 -0.06 0.16 0.12 5 1 0.09 0.05 -0.06 0.06 0.29 0.35 0.04 0.02 -0.21 6 1 0.13 0.04 -0.02 0.21 -0.20 0.29 -0.08 0.29 -0.18 7 1 0.09 -0.05 -0.06 -0.06 0.29 -0.35 -0.04 0.02 0.21 8 1 0.13 -0.04 -0.02 -0.21 -0.20 -0.29 0.08 0.29 0.18 9 1 0.24 -0.10 -0.06 0.10 -0.06 0.13 0.31 -0.13 -0.15 10 1 0.24 0.10 -0.06 -0.10 -0.06 -0.13 -0.31 -0.13 0.15 11 6 0.01 -0.07 -0.02 0.02 0.02 0.04 0.10 -0.05 -0.06 12 1 -0.09 0.01 0.09 0.03 0.09 0.08 0.20 -0.04 -0.13 13 6 0.01 0.07 -0.02 -0.02 0.02 -0.04 -0.10 -0.05 0.06 14 1 -0.09 -0.01 0.09 -0.03 0.09 -0.08 -0.20 -0.04 0.13 15 1 -0.18 -0.03 0.14 -0.10 -0.13 -0.02 0.00 -0.07 0.01 16 1 -0.18 0.03 0.14 0.10 -0.13 0.02 0.00 -0.07 -0.01 4 5 6 A A A Frequencies -- 284.4902 377.0836 404.7224 Red. masses -- 2.7210 2.5727 2.8930 Frc consts -- 0.1298 0.2155 0.2792 IR Inten -- 0.3295 0.1091 2.3340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.07 0.08 0.00 -0.01 0.25 -0.10 -0.07 2 6 -0.05 0.04 0.16 0.02 0.22 0.03 0.04 0.04 -0.02 3 6 -0.05 -0.04 0.16 0.02 -0.22 0.03 -0.04 0.04 0.02 4 6 -0.10 0.00 -0.07 0.08 0.00 -0.01 -0.25 -0.10 0.07 5 1 0.01 0.00 -0.14 0.04 -0.01 0.01 0.31 -0.04 -0.06 6 1 -0.27 -0.01 -0.05 0.11 -0.01 -0.01 0.35 -0.08 -0.09 7 1 0.01 0.00 -0.14 0.04 0.01 0.01 -0.31 -0.04 0.06 8 1 -0.27 0.01 -0.05 0.11 0.01 -0.01 -0.35 -0.08 0.09 9 1 -0.03 -0.03 0.28 0.06 -0.20 0.33 0.12 0.02 -0.07 10 1 -0.03 0.03 0.28 0.06 0.20 0.33 -0.12 0.02 0.07 11 6 0.16 0.00 -0.09 -0.10 0.00 -0.05 0.02 0.06 -0.05 12 1 0.37 0.03 -0.22 -0.15 0.12 0.06 0.14 0.02 -0.16 13 6 0.16 0.00 -0.09 -0.10 0.00 -0.05 -0.02 0.06 0.05 14 1 0.37 -0.03 -0.22 -0.15 -0.12 0.06 -0.14 0.02 0.16 15 1 -0.14 0.14 0.15 0.00 0.47 -0.06 0.29 0.09 -0.13 16 1 -0.14 -0.14 0.15 0.00 -0.47 -0.06 -0.29 0.09 0.13 7 8 9 A A A Frequencies -- 490.4899 591.2449 624.0565 Red. masses -- 2.5094 2.0017 1.0936 Frc consts -- 0.3557 0.4123 0.2509 IR Inten -- 0.6238 0.0140 1.6106 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.03 0.00 0.05 2 6 -0.08 0.02 0.09 0.03 -0.07 0.06 0.00 0.00 -0.02 3 6 0.08 0.02 -0.09 -0.03 -0.07 -0.06 0.00 0.00 -0.02 4 6 -0.09 -0.03 0.05 0.00 0.00 0.00 0.03 0.00 0.05 5 1 0.08 -0.06 -0.07 0.02 -0.01 -0.02 0.44 -0.06 -0.24 6 1 0.03 0.00 -0.06 -0.03 0.00 0.00 -0.47 0.06 0.07 7 1 -0.08 -0.06 0.07 -0.02 -0.01 0.02 0.44 0.06 -0.24 8 1 -0.03 0.00 0.06 0.03 0.00 0.00 -0.47 -0.06 0.07 9 1 -0.06 0.03 -0.09 0.12 -0.04 0.33 0.02 -0.01 -0.06 10 1 0.06 0.03 0.09 -0.12 -0.04 -0.33 0.02 0.01 -0.06 11 6 -0.14 0.00 0.14 -0.10 0.11 -0.11 -0.02 0.00 -0.01 12 1 -0.40 0.04 0.34 -0.21 0.02 -0.10 -0.04 0.01 0.00 13 6 0.14 0.00 -0.14 0.10 0.11 0.11 -0.02 0.00 -0.01 14 1 0.40 0.04 -0.34 0.21 0.02 0.10 -0.04 -0.01 0.00 15 1 -0.31 0.09 0.14 0.08 -0.48 0.21 -0.02 -0.02 0.00 16 1 0.31 0.09 -0.14 -0.08 -0.48 -0.21 -0.02 0.02 0.00 10 11 12 A A A Frequencies -- 696.8184 782.4827 815.1851 Red. masses -- 1.2074 1.5039 1.1179 Frc consts -- 0.3454 0.5425 0.4377 IR Inten -- 24.2127 0.5110 0.1676 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.04 -0.01 -0.01 0.02 -0.04 -0.02 2 6 0.00 0.04 0.01 -0.01 0.04 0.02 0.00 -0.01 0.02 3 6 0.00 -0.04 0.01 0.01 0.04 -0.02 0.00 0.01 0.02 4 6 0.02 0.00 -0.02 -0.04 -0.01 0.01 0.02 0.04 -0.02 5 1 -0.02 -0.01 0.00 0.10 -0.01 -0.05 0.34 0.14 -0.09 6 1 0.02 0.00 -0.01 0.02 0.01 -0.03 0.33 -0.05 -0.06 7 1 -0.02 0.01 0.00 -0.10 -0.01 0.05 0.34 -0.14 -0.09 8 1 0.02 0.00 -0.01 -0.02 0.01 0.03 0.33 0.05 -0.06 9 1 0.32 -0.09 -0.28 -0.42 0.10 0.31 -0.27 0.04 0.06 10 1 0.32 0.09 -0.28 0.42 0.10 -0.31 -0.27 -0.04 0.06 11 6 -0.07 0.00 0.04 0.12 -0.03 -0.06 -0.02 -0.03 -0.01 12 1 0.37 -0.05 -0.29 -0.12 0.02 0.14 -0.03 -0.02 -0.01 13 6 -0.07 0.00 0.04 -0.12 -0.03 0.06 -0.02 0.03 -0.01 14 1 0.37 0.05 -0.29 0.12 0.02 -0.14 -0.03 0.02 -0.01 15 1 -0.19 -0.11 0.14 -0.30 -0.13 0.19 -0.31 -0.15 0.19 16 1 -0.19 0.11 0.14 0.30 -0.13 -0.19 -0.31 0.15 0.19 13 14 15 A A A Frequencies -- 855.3015 910.3234 951.5929 Red. masses -- 1.0297 1.1533 1.3757 Frc consts -- 0.4438 0.5631 0.7340 IR Inten -- 0.2461 13.8306 17.0506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.07 0.01 -0.02 -0.02 -0.01 0.01 2 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 -0.09 -0.03 3 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 0.09 -0.03 4 6 -0.01 -0.01 -0.03 -0.07 0.01 0.02 -0.02 0.01 0.01 5 1 0.12 0.43 0.18 -0.34 -0.11 0.14 0.14 0.04 -0.05 6 1 -0.08 -0.43 0.25 -0.36 -0.12 0.11 0.09 0.04 -0.03 7 1 0.12 -0.43 0.18 0.34 -0.11 -0.14 0.14 -0.04 -0.05 8 1 -0.08 0.43 0.25 0.36 -0.12 -0.11 0.09 -0.04 -0.03 9 1 0.08 -0.01 -0.03 -0.27 0.04 0.16 0.08 0.13 0.42 10 1 0.08 0.01 -0.03 0.27 0.04 -0.16 0.08 -0.13 0.42 11 6 0.00 0.01 0.00 -0.02 0.00 0.01 -0.06 0.06 0.03 12 1 0.00 0.01 0.00 0.03 -0.03 -0.05 0.23 -0.10 -0.27 13 6 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.06 -0.06 0.03 14 1 0.00 -0.01 0.00 -0.03 -0.03 0.05 0.23 0.10 -0.27 15 1 0.07 0.03 -0.04 0.26 0.05 -0.12 0.04 0.28 -0.18 16 1 0.07 -0.03 -0.04 -0.26 0.05 0.12 0.04 -0.28 -0.18 16 17 18 A A A Frequencies -- 971.5046 984.5771 992.4250 Red. masses -- 1.2875 1.3167 1.1335 Frc consts -- 0.7159 0.7520 0.6578 IR Inten -- 0.1560 2.8195 2.0136 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.05 0.02 -0.04 -0.05 -0.01 -0.04 2 6 -0.01 -0.07 0.05 0.06 0.00 -0.04 -0.04 -0.01 0.02 3 6 -0.01 0.07 0.05 -0.06 0.00 0.04 0.04 -0.01 -0.02 4 6 0.00 0.00 -0.01 -0.05 0.02 0.04 0.05 -0.01 0.04 5 1 0.05 0.01 -0.03 -0.39 -0.07 0.17 -0.29 0.06 0.16 6 1 0.10 0.04 -0.05 -0.06 -0.07 0.03 0.53 0.00 -0.11 7 1 0.05 -0.01 -0.03 0.39 -0.07 -0.17 0.29 0.06 -0.16 8 1 0.10 -0.04 -0.05 0.06 -0.07 -0.03 -0.53 0.00 0.11 9 1 0.55 0.03 -0.01 0.32 -0.04 -0.19 -0.15 0.01 0.05 10 1 0.55 -0.03 -0.01 -0.32 -0.04 0.19 0.15 0.01 -0.05 11 6 0.00 0.05 -0.06 0.04 -0.01 -0.05 0.00 0.00 -0.01 12 1 -0.30 0.07 0.16 -0.25 0.04 0.19 -0.12 -0.01 0.06 13 6 0.00 -0.05 -0.06 -0.04 -0.01 0.05 0.00 0.00 0.01 14 1 -0.30 -0.07 0.16 0.25 0.04 -0.19 0.12 -0.01 -0.06 15 1 -0.20 0.07 0.07 -0.22 -0.02 0.07 0.19 0.05 -0.08 16 1 -0.20 -0.07 0.07 0.22 -0.02 -0.07 -0.19 0.05 0.08 19 20 21 A A A Frequencies -- 1010.9631 1016.8157 1110.3288 Red. masses -- 1.1860 1.1254 1.6496 Frc consts -- 0.7142 0.6855 1.1982 IR Inten -- 27.8548 5.3500 1.4926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.02 -0.02 0.00 0.03 0.01 -0.01 0.00 2 6 -0.06 0.02 0.03 -0.02 -0.02 0.00 0.07 -0.03 0.05 3 6 -0.06 -0.02 0.03 0.02 -0.02 0.00 0.07 0.03 0.05 4 6 -0.05 0.00 0.02 0.02 0.00 -0.03 0.01 0.01 0.00 5 1 0.28 0.09 -0.11 0.22 0.02 -0.10 -0.08 -0.04 0.03 6 1 0.30 0.13 -0.09 -0.13 0.02 0.03 -0.05 -0.04 0.02 7 1 0.28 -0.09 -0.11 -0.22 0.02 0.10 -0.08 0.04 0.03 8 1 0.30 -0.13 -0.09 0.13 0.02 -0.03 -0.05 0.04 0.02 9 1 0.09 -0.06 -0.19 0.01 -0.03 -0.08 -0.15 0.05 0.01 10 1 0.09 0.06 -0.19 -0.01 -0.03 0.08 -0.15 -0.05 0.01 11 6 0.01 -0.01 -0.01 0.04 0.01 -0.04 -0.08 0.10 -0.07 12 1 0.08 0.07 -0.01 -0.39 0.08 0.31 0.16 0.55 0.04 13 6 0.01 0.01 -0.01 -0.04 0.01 0.04 -0.08 -0.10 -0.07 14 1 0.08 -0.07 -0.01 0.39 0.08 -0.31 0.16 -0.55 0.04 15 1 0.45 -0.02 -0.13 0.34 0.11 -0.18 0.18 -0.25 0.10 16 1 0.45 0.02 -0.13 -0.34 0.11 0.18 0.18 0.25 0.10 22 23 24 A A A Frequencies -- 1114.6105 1255.4653 1260.4790 Red. masses -- 1.5296 1.4108 1.7932 Frc consts -- 1.1196 1.3102 1.6786 IR Inten -- 0.4954 0.0408 0.1186 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 0.13 -0.02 0.16 0.00 2 6 -0.03 0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 -0.05 3 6 0.03 0.12 0.00 0.02 0.00 0.02 0.00 -0.02 -0.05 4 6 0.00 0.00 0.00 -0.04 0.00 -0.13 -0.02 -0.16 0.00 5 1 0.01 0.01 0.00 -0.14 -0.45 -0.08 0.07 0.36 0.06 6 1 0.01 0.00 0.00 0.09 0.45 -0.15 0.00 0.37 -0.10 7 1 -0.01 0.01 0.00 0.14 -0.45 0.08 0.07 -0.36 0.06 8 1 -0.01 0.00 0.00 -0.09 0.45 0.15 0.00 -0.37 -0.10 9 1 0.38 0.13 0.31 -0.01 0.00 0.01 -0.07 -0.02 -0.02 10 1 -0.38 0.13 -0.31 0.01 0.00 -0.01 -0.07 0.02 -0.02 11 6 0.02 -0.08 0.05 -0.01 0.00 -0.02 0.04 0.04 0.04 12 1 -0.12 -0.32 -0.02 -0.06 -0.09 -0.05 0.09 0.26 0.15 13 6 -0.02 -0.08 -0.05 0.01 0.00 0.02 0.04 -0.04 0.04 14 1 0.12 -0.32 0.02 0.06 -0.09 0.05 0.09 -0.26 0.15 15 1 0.22 -0.21 0.03 -0.04 0.07 -0.04 -0.27 0.08 0.01 16 1 -0.22 -0.21 -0.03 0.04 0.07 0.04 -0.27 -0.08 0.01 25 26 27 A A A Frequencies -- 1281.3549 1326.9205 1454.9718 Red. masses -- 1.4707 1.5033 1.2177 Frc consts -- 1.4227 1.5595 1.5188 IR Inten -- 0.2767 1.5203 0.8182 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 2 6 0.06 0.00 0.09 -0.06 0.00 -0.06 -0.01 0.00 -0.02 3 6 -0.06 0.00 -0.09 -0.06 0.00 -0.06 0.01 0.00 0.02 4 6 -0.01 0.00 -0.03 -0.01 0.09 0.00 0.00 0.00 0.00 5 1 -0.08 -0.12 0.00 0.05 -0.20 -0.09 -0.01 0.00 0.00 6 1 0.02 0.09 -0.03 0.08 -0.21 0.05 -0.01 0.00 0.00 7 1 0.08 -0.12 0.00 0.05 0.20 -0.09 0.01 0.00 0.00 8 1 -0.02 0.09 0.03 0.08 0.21 0.05 0.01 0.00 0.00 9 1 0.05 -0.01 -0.04 0.03 -0.02 -0.08 -0.20 -0.05 -0.40 10 1 -0.05 -0.01 0.04 0.03 0.02 -0.08 0.20 -0.05 0.40 11 6 0.05 -0.02 0.08 0.05 0.01 0.06 0.05 0.06 0.06 12 1 0.23 0.42 0.24 0.21 0.41 0.22 -0.11 -0.34 -0.09 13 6 -0.05 -0.02 -0.08 0.05 -0.01 0.06 -0.05 0.06 -0.06 14 1 -0.23 0.42 -0.24 0.21 -0.41 0.22 0.11 -0.34 0.09 15 1 0.25 -0.27 0.14 -0.19 0.23 -0.12 0.10 -0.36 0.10 16 1 -0.25 -0.27 -0.14 -0.19 -0.23 -0.12 -0.10 -0.36 -0.10 28 29 30 A A A Frequencies -- 1492.4561 1514.3547 1567.9456 Red. masses -- 1.1082 1.6324 1.4339 Frc consts -- 1.4544 2.2057 2.0769 IR Inten -- 1.1757 6.8589 2.5622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 -0.02 0.01 0.00 0.02 -0.10 -0.01 2 6 0.00 0.00 0.00 0.03 0.01 0.04 0.03 -0.05 0.04 3 6 0.00 0.00 0.00 0.03 -0.01 0.04 0.03 0.05 0.04 4 6 0.01 0.07 0.00 -0.02 -0.01 0.00 0.02 0.10 -0.01 5 1 0.02 -0.38 -0.31 0.03 -0.11 -0.10 -0.03 0.27 0.27 6 1 0.19 -0.40 0.24 0.09 -0.11 0.06 -0.18 0.27 -0.20 7 1 -0.02 -0.38 0.31 0.03 0.11 -0.10 -0.03 -0.27 0.27 8 1 -0.19 -0.40 -0.24 0.09 0.11 0.06 -0.18 -0.27 -0.20 9 1 0.00 0.00 0.00 -0.27 -0.05 -0.41 -0.10 0.02 -0.25 10 1 0.00 0.00 0.00 -0.27 0.05 -0.41 -0.10 -0.02 -0.25 11 6 0.00 0.00 0.00 0.02 0.16 0.01 -0.02 -0.05 -0.02 12 1 0.00 -0.01 0.00 -0.15 -0.22 -0.13 0.04 0.06 0.01 13 6 0.00 0.00 0.00 0.02 -0.16 0.01 -0.02 0.05 -0.02 14 1 0.00 -0.01 0.00 -0.15 0.22 -0.13 0.04 -0.06 0.01 15 1 -0.01 0.00 0.00 -0.08 0.30 -0.05 -0.03 0.32 -0.09 16 1 0.01 0.00 0.00 -0.08 -0.30 -0.05 -0.03 -0.32 -0.09 31 32 33 A A A Frequencies -- 1613.4665 1617.2688 3152.8277 Red. masses -- 2.4793 2.3651 1.0816 Frc consts -- 3.8027 3.6448 6.3343 IR Inten -- 1.3568 0.6245 4.0095 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 0.09 -0.06 0.10 -0.10 0.10 0.00 0.01 0.00 3 6 -0.06 -0.09 -0.06 -0.10 -0.10 -0.10 0.00 0.01 0.00 4 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.04 0.21 0.23 -0.01 0.00 0.01 -0.02 0.02 -0.03 6 1 -0.11 0.22 -0.21 -0.01 0.00 0.00 0.00 0.01 0.02 7 1 0.04 -0.21 0.23 0.01 0.00 -0.01 0.02 0.02 0.03 8 1 -0.11 -0.22 -0.21 0.01 0.00 0.00 0.00 0.01 -0.02 9 1 0.07 -0.07 0.22 0.16 -0.08 0.33 -0.01 -0.20 0.02 10 1 0.07 0.07 0.22 -0.16 -0.08 -0.33 0.01 -0.20 -0.02 11 6 0.06 0.16 0.04 0.11 0.10 0.11 0.03 -0.03 0.04 12 1 -0.10 -0.14 -0.05 -0.09 -0.37 -0.04 -0.34 0.31 -0.49 13 6 0.06 -0.16 0.04 -0.11 0.10 -0.11 -0.03 -0.03 -0.04 14 1 -0.10 0.14 -0.05 0.09 -0.37 0.04 0.34 0.31 0.49 15 1 0.06 -0.36 0.07 -0.06 0.38 -0.03 0.02 0.03 0.06 16 1 0.06 0.36 0.07 0.06 0.38 0.03 -0.02 0.03 -0.06 34 35 36 A A A Frequencies -- 3162.2520 3163.1758 3170.4494 Red. masses -- 1.0534 1.0646 1.0617 Frc consts -- 6.2065 6.2760 6.2877 IR Inten -- 2.9880 23.2358 26.9179 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 2 6 -0.01 0.01 -0.01 -0.01 0.03 -0.02 0.02 -0.03 0.03 3 6 0.01 0.01 0.01 -0.01 -0.03 -0.02 -0.02 -0.03 -0.03 4 6 -0.02 -0.04 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 5 1 -0.24 0.27 -0.41 -0.03 0.04 -0.06 -0.08 0.09 -0.13 6 1 0.05 0.19 0.34 0.01 0.03 0.05 0.02 0.07 0.12 7 1 0.24 0.27 0.41 -0.03 -0.04 -0.06 0.08 0.09 0.13 8 1 -0.05 0.19 -0.34 0.01 -0.03 0.05 -0.02 0.07 -0.12 9 1 -0.01 -0.15 0.02 0.02 0.48 -0.06 0.02 0.51 -0.06 10 1 0.01 -0.15 -0.02 0.02 -0.48 -0.06 -0.02 0.51 0.06 11 6 -0.01 0.00 -0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 12 1 0.05 -0.05 0.07 0.19 -0.18 0.28 -0.09 0.07 -0.12 13 6 0.01 0.00 0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 14 1 -0.05 -0.05 -0.07 0.19 0.18 0.28 0.08 0.07 0.12 15 1 0.04 0.05 0.13 0.10 0.12 0.29 -0.12 -0.15 -0.35 16 1 -0.04 0.05 -0.13 0.10 -0.12 0.29 0.12 -0.15 0.35 37 38 39 A A A Frequencies -- 3174.4754 3177.5137 3239.1168 Red. masses -- 1.0666 1.0830 1.1144 Frc consts -- 6.3326 6.4426 6.8887 IR Inten -- 10.6530 7.5545 1.0665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.06 2 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.02 0.02 3 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.02 -0.02 4 6 -0.02 -0.05 0.00 0.00 0.01 0.00 0.02 -0.01 0.06 5 1 0.24 -0.26 0.40 -0.06 0.07 -0.10 0.17 -0.19 0.27 6 1 -0.05 -0.20 -0.36 0.01 0.05 0.10 0.06 0.27 0.46 7 1 0.24 0.26 0.40 -0.06 -0.07 -0.10 -0.17 -0.19 -0.27 8 1 -0.05 0.20 -0.36 0.01 -0.05 0.10 -0.06 0.27 -0.46 9 1 0.00 0.01 0.00 -0.01 -0.28 0.03 -0.01 -0.16 0.02 10 1 0.00 -0.01 0.00 -0.01 0.28 0.03 0.01 -0.16 -0.02 11 6 -0.01 0.01 -0.01 -0.03 0.02 -0.04 0.00 0.00 0.00 12 1 0.10 -0.09 0.14 0.28 -0.26 0.40 0.01 -0.01 0.02 13 6 -0.01 -0.01 -0.01 -0.03 -0.02 -0.04 0.00 0.00 0.00 14 1 0.10 0.09 0.14 0.28 0.26 0.40 -0.01 -0.01 -0.02 15 1 -0.01 -0.02 -0.04 -0.09 -0.11 -0.26 -0.06 -0.07 -0.17 16 1 -0.01 0.02 -0.04 -0.09 0.11 -0.26 0.06 -0.07 0.17 40 41 42 A A A Frequencies -- 3244.7237 3247.1954 3263.4633 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9126 6.9209 7.0077 IR Inten -- 8.1893 15.9432 22.2560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.02 0.01 0.07 2 6 0.01 0.05 0.04 -0.01 -0.05 -0.04 0.00 0.01 0.01 3 6 0.01 -0.05 0.04 0.01 -0.05 0.04 0.00 -0.01 0.01 4 6 0.00 0.00 -0.01 0.01 0.00 0.02 0.02 -0.01 0.07 5 1 0.02 -0.02 0.02 0.07 -0.08 0.12 -0.19 0.22 -0.31 6 1 0.01 0.04 0.07 0.02 0.10 0.17 -0.06 -0.28 -0.48 7 1 0.02 0.02 0.02 -0.07 -0.08 -0.12 -0.19 -0.22 -0.31 8 1 0.01 -0.04 0.07 -0.02 0.10 -0.17 -0.06 0.28 -0.48 9 1 0.03 0.43 -0.04 0.02 0.38 -0.03 0.00 0.05 0.00 10 1 0.03 -0.43 -0.04 -0.02 0.38 0.03 0.00 -0.05 0.00 11 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 0.04 -0.06 -0.03 0.03 -0.05 0.00 0.00 -0.01 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 -0.04 -0.06 0.03 0.03 0.05 0.00 0.00 -0.01 15 1 -0.17 -0.19 -0.48 0.16 0.18 0.47 -0.02 -0.02 -0.06 16 1 -0.17 0.19 -0.48 -0.16 0.18 -0.47 -0.02 0.02 -0.06 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.80439 521.92833 800.21194 X 0.99977 0.00000 0.02153 Y 0.00000 1.00000 0.00000 Z -0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20830 0.16595 0.10824 Rotational constants (GHZ): 4.34036 3.45783 2.25533 1 imaginary frequencies ignored. Zero-point vibrational energy 369074.4 (Joules/Mol) 88.21090 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.39 293.12 409.32 542.54 582.30 (Kelvin) 705.70 850.67 897.88 1002.56 1125.82 1172.87 1230.59 1309.75 1369.13 1397.78 1416.59 1427.88 1454.55 1462.97 1597.51 1603.67 1806.33 1813.55 1843.58 1909.14 2093.38 2147.31 2178.82 2255.92 2321.42 2326.89 4536.21 4549.77 4551.10 4561.56 4567.36 4571.73 4660.36 4668.43 4671.98 4695.39 Zero-point correction= 0.140573 (Hartree/Particle) Thermal correction to Energy= 0.146991 Thermal correction to Enthalpy= 0.147935 Thermal correction to Gibbs Free Energy= 0.111006 Sum of electronic and zero-point Energies= -234.403324 Sum of electronic and thermal Energies= -234.396906 Sum of electronic and thermal Enthalpies= -234.395962 Sum of electronic and thermal Free Energies= -234.432890 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.238 24.804 77.723 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.460 18.842 11.939 Vibration 1 0.614 1.918 2.862 Vibration 2 0.639 1.835 2.099 Vibration 3 0.683 1.702 1.507 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.945 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.872643D-51 -51.059164 -117.568069 Total V=0 0.397919D+14 13.599795 31.314685 Vib (Bot) 0.200143D-63 -63.698660 -146.671585 Vib (Bot) 1 0.149898D+01 0.175796 0.404786 Vib (Bot) 2 0.977337D+00 -0.009955 -0.022923 Vib (Bot) 3 0.674201D+00 -0.171211 -0.394227 Vib (Bot) 4 0.480459D+00 -0.318343 -0.733012 Vib (Bot) 5 0.438864D+00 -0.357670 -0.823565 Vib (Bot) 6 0.337897D+00 -0.471216 -1.085014 Vib (Bot) 7 0.254823D+00 -0.593762 -1.367187 Vib (V=0) 0.912638D+01 0.960299 2.211169 Vib (V=0) 1 0.208017D+01 0.318099 0.732451 Vib (V=0) 2 0.159781D+01 0.203525 0.468634 Vib (V=0) 3 0.133937D+01 0.126901 0.292201 Vib (V=0) 4 0.119343D+01 0.076796 0.176829 Vib (V=0) 5 0.116528D+01 0.066431 0.152964 Vib (V=0) 6 0.110347D+01 0.042760 0.098459 Vib (V=0) 7 0.106119D+01 0.025793 0.059391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149176D+06 5.173699 11.912882 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000358 -0.000001703 0.000005871 2 6 0.000004215 0.000007856 -0.000006669 3 6 0.000004051 -0.000006987 -0.000006705 4 6 0.000000524 0.000001721 0.000005850 5 1 -0.000000552 -0.000002631 0.000001160 6 1 -0.000002238 0.000001198 -0.000001758 7 1 -0.000000708 0.000002583 0.000001039 8 1 -0.000002203 -0.000001200 -0.000001686 9 1 0.000006175 0.000000528 -0.000002344 10 1 0.000006199 -0.000001387 -0.000002429 11 6 -0.000011566 0.000000889 0.000002906 12 1 -0.000000733 0.000001065 0.000000480 13 6 -0.000010907 -0.000000329 0.000004056 14 1 -0.000001245 -0.000001537 -0.000000242 15 1 0.000004235 0.000004448 0.000000152 16 1 0.000004396 -0.000004514 0.000000319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011566 RMS 0.000004074 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012650 RMS 0.000003219 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 --- -0.02952 0.00167 0.00566 0.00686 0.01261 Eigenvalues --- 0.01460 0.01608 0.01675 0.01872 0.01911 Eigenvalues --- 0.02085 0.02234 0.02312 0.02592 0.02984 Eigenvalues --- 0.03783 0.04770 0.05053 0.06261 0.06355 Eigenvalues --- 0.06675 0.07821 0.09233 0.09981 0.11254 Eigenvalues --- 0.12542 0.12688 0.15910 0.30505 0.31844 Eigenvalues --- 0.33254 0.35261 0.35420 0.35987 0.36100 Eigenvalues --- 0.36116 0.36503 0.36663 0.36997 0.45391 Eigenvalues --- 0.45592 0.50113 Eigenvectors required to have negative eigenvalues: R9 R1 D43 D27 D42 1 0.56059 0.51381 0.22735 -0.19358 0.19184 A34 D28 D13 D16 R5 1 0.16400 -0.16231 0.15826 -0.15342 0.14867 Angle between quadratic step and forces= 51.04 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010762 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29400 0.00000 0.00000 0.00005 0.00005 4.29405 R2 2.61914 0.00000 0.00000 -0.00003 -0.00003 2.61911 R3 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R4 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R5 4.58260 0.00000 0.00000 -0.00028 -0.00028 4.58232 R6 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R7 2.61360 0.00000 0.00000 -0.00001 -0.00001 2.61359 R8 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R9 4.29399 0.00000 0.00000 0.00006 0.00006 4.29405 R10 2.05471 0.00000 0.00000 0.00000 0.00000 2.05471 R11 2.61360 0.00000 0.00000 -0.00001 -0.00001 2.61359 R12 2.04852 0.00000 0.00000 0.00000 0.00000 2.04852 R13 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R14 2.04882 0.00000 0.00000 0.00000 0.00000 2.04882 R15 4.58260 -0.00001 0.00000 -0.00028 -0.00028 4.58232 R16 4.49772 0.00000 0.00000 -0.00039 -0.00039 4.49732 R17 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R18 2.65917 0.00000 0.00000 0.00003 0.00003 2.65920 R19 2.05808 0.00000 0.00000 0.00000 0.00000 2.05809 A1 1.90447 0.00000 0.00000 -0.00002 -0.00002 1.90445 A2 1.58451 0.00000 0.00000 -0.00007 -0.00007 1.58444 A3 1.59357 0.00000 0.00000 -0.00003 -0.00003 1.59354 A4 2.09410 0.00000 0.00000 0.00005 0.00005 2.09416 A5 2.09533 0.00000 0.00000 -0.00002 -0.00002 2.09531 A6 1.72631 0.00000 0.00000 -0.00003 -0.00003 1.72628 A7 2.00993 0.00000 0.00000 0.00002 0.00002 2.00995 A8 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 A9 1.82358 0.00000 0.00000 -0.00013 -0.00013 1.82344 A10 1.78483 0.00001 0.00000 0.00018 0.00018 1.78500 A11 2.09481 0.00000 0.00000 0.00004 0.00004 2.09485 A12 1.99814 0.00000 0.00000 0.00002 0.00002 1.99816 A13 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A14 1.82358 -0.00001 0.00000 -0.00013 -0.00013 1.82344 A15 1.78483 0.00001 0.00000 0.00018 0.00018 1.78500 A16 2.09481 0.00000 0.00000 0.00004 0.00004 2.09485 A17 1.99814 0.00000 0.00000 0.00002 0.00002 1.99816 A18 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A19 1.90447 0.00000 0.00000 -0.00002 -0.00002 1.90445 A20 2.09410 0.00000 0.00000 0.00006 0.00006 2.09416 A21 2.09533 0.00000 0.00000 -0.00002 -0.00002 2.09531 A22 1.72631 0.00000 0.00000 -0.00003 -0.00003 1.72628 A23 1.58451 0.00000 0.00000 -0.00007 -0.00007 1.58444 A24 1.59357 0.00000 0.00000 -0.00003 -0.00003 1.59354 A25 2.00993 0.00000 0.00000 0.00002 0.00002 2.00995 A26 1.30265 0.00000 0.00000 -0.00007 -0.00007 1.30258 A27 2.04133 0.00000 0.00000 0.00000 0.00000 2.04133 A28 2.07113 0.00000 0.00000 0.00002 0.00002 2.07115 A29 2.12991 -0.00001 0.00000 -0.00004 -0.00004 2.12987 A30 2.05791 0.00000 0.00000 0.00002 0.00002 2.05793 A31 2.12991 0.00000 0.00000 -0.00004 -0.00004 2.12987 A32 2.07113 0.00000 0.00000 0.00001 0.00001 2.07115 A33 2.05791 0.00000 0.00000 0.00001 0.00001 2.05793 A34 1.48757 0.00000 0.00000 0.00014 0.00014 1.48771 D1 3.05908 0.00000 0.00000 0.00002 0.00002 3.05910 D2 0.86341 0.00000 0.00000 -0.00005 -0.00005 0.86336 D3 -1.09032 0.00000 0.00000 0.00004 0.00004 -1.09027 D4 2.99720 0.00000 0.00000 -0.00003 -0.00003 2.99717 D5 0.92013 0.00000 0.00000 0.00006 0.00006 0.92019 D6 -1.27554 0.00000 0.00000 -0.00001 -0.00001 -1.27555 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.78928 0.00000 0.00000 -0.00008 -0.00008 1.78920 D9 -1.80124 0.00000 0.00000 0.00006 0.00006 -1.80118 D10 0.43943 0.00000 0.00000 0.00002 0.00002 0.43945 D11 -1.78928 0.00000 0.00000 0.00007 0.00007 -1.78920 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.69267 0.00000 0.00000 0.00014 0.00014 2.69281 D14 -1.34984 0.00000 0.00000 0.00009 0.00009 -1.34975 D15 1.80124 0.00000 0.00000 -0.00006 -0.00006 1.80118 D16 -2.69267 0.00000 0.00000 -0.00014 -0.00014 -2.69281 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.24067 0.00000 0.00000 -0.00004 -0.00004 2.24063 D19 -0.43943 0.00000 0.00000 -0.00002 -0.00002 -0.43945 D20 1.34984 0.00000 0.00000 -0.00010 -0.00010 1.34975 D21 -2.24067 0.00000 0.00000 0.00004 0.00004 -2.24063 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -1.01058 0.00000 0.00000 0.00010 0.00010 -1.01048 D24 1.89126 0.00000 0.00000 0.00006 0.00006 1.89132 D25 -3.01616 0.00000 0.00000 0.00012 0.00012 -3.01604 D26 -0.11431 0.00000 0.00000 0.00007 0.00007 -0.11424 D27 0.57854 0.00000 0.00000 0.00000 0.00000 0.57854 D28 -2.80280 0.00000 0.00000 -0.00005 -0.00005 -2.80285 D29 0.36639 0.00000 0.00000 0.00004 0.00004 0.36643 D30 1.44009 -0.00001 0.00000 -0.00026 -0.00026 1.43982 D31 -2.13107 -0.00001 0.00000 -0.00014 -0.00014 -2.13122 D32 -3.05908 0.00000 0.00000 -0.00002 -0.00002 -3.05910 D33 1.09032 0.00000 0.00000 -0.00004 -0.00004 1.09027 D34 -0.92013 0.00000 0.00000 -0.00006 -0.00006 -0.92019 D35 -0.86341 0.00000 0.00000 0.00005 0.00005 -0.86336 D36 -2.99720 0.00000 0.00000 0.00003 0.00003 -2.99717 D37 1.27554 0.00000 0.00000 0.00001 0.00001 1.27555 D38 -1.89126 0.00000 0.00000 -0.00006 -0.00006 -1.89132 D39 1.01058 0.00000 0.00000 -0.00010 -0.00010 1.01048 D40 0.11432 0.00000 0.00000 -0.00008 -0.00008 0.11424 D41 3.01616 0.00000 0.00000 -0.00012 -0.00012 3.01604 D42 2.80280 0.00000 0.00000 0.00005 0.00005 2.80285 D43 -0.57855 0.00000 0.00000 0.00001 0.00001 -0.57854 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -2.90357 0.00000 0.00000 0.00004 0.00004 -2.90353 D46 2.90357 0.00000 0.00000 -0.00004 -0.00004 2.90353 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000364 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-8.684925D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2723 -DE/DX = 0.0 ! ! R2 R(1,4) 1.386 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0863 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0842 -DE/DX = 0.0 ! ! R5 R(1,15) 2.425 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0873 -DE/DX = 0.0 ! ! R7 R(2,13) 1.3831 -DE/DX = 0.0 ! ! R8 R(2,15) 1.084 -DE/DX = 0.0 ! ! R9 R(3,4) 2.2723 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0873 -DE/DX = 0.0 ! ! R11 R(3,11) 1.3831 -DE/DX = 0.0 ! ! R12 R(3,16) 1.084 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0863 -DE/DX = 0.0 ! ! R14 R(4,8) 1.0842 -DE/DX = 0.0 ! ! R15 R(4,16) 2.425 -DE/DX = 0.0 ! ! R16 R(5,15) 2.3801 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0891 -DE/DX = 0.0 ! ! R18 R(11,13) 1.4072 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0891 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.118 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.7855 -DE/DX = 0.0 ! ! A3 A(2,1,6) 91.3048 -DE/DX = 0.0 ! ! A4 A(4,1,5) 119.9832 -DE/DX = 0.0 ! ! A5 A(4,1,6) 120.0536 -DE/DX = 0.0 ! ! A6 A(4,1,15) 98.9101 -DE/DX = 0.0 ! ! A7 A(5,1,6) 115.1607 -DE/DX = 0.0 ! ! A8 A(6,1,15) 116.9595 -DE/DX = 0.0 ! ! A9 A(1,2,10) 104.4833 -DE/DX = 0.0 ! ! A10 A(1,2,13) 102.263 -DE/DX = 0.0 ! ! A11 A(10,2,13) 120.0236 -DE/DX = 0.0 ! ! A12 A(10,2,15) 114.485 -DE/DX = 0.0 ! ! A13 A(13,2,15) 120.6615 -DE/DX = 0.0 ! ! A14 A(4,3,9) 104.4833 -DE/DX = 0.0 ! ! A15 A(4,3,11) 102.2631 -DE/DX = 0.0 ! ! A16 A(9,3,11) 120.0235 -DE/DX = 0.0 ! ! A17 A(9,3,16) 114.485 -DE/DX = 0.0 ! ! A18 A(11,3,16) 120.6615 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.1181 -DE/DX = 0.0 ! ! A20 A(1,4,7) 119.9832 -DE/DX = 0.0 ! ! A21 A(1,4,8) 120.0535 -DE/DX = 0.0 ! ! A22 A(1,4,16) 98.9102 -DE/DX = 0.0 ! ! A23 A(3,4,7) 90.7856 -DE/DX = 0.0 ! ! A24 A(3,4,8) 91.3049 -DE/DX = 0.0 ! ! A25 A(7,4,8) 115.1607 -DE/DX = 0.0 ! ! A26 A(7,4,16) 74.6365 -DE/DX = 0.0 ! ! A27 A(8,4,16) 116.9595 -DE/DX = 0.0 ! ! A28 A(3,11,12) 118.6672 -DE/DX = 0.0 ! ! A29 A(3,11,13) 122.0346 -DE/DX = 0.0 ! ! A30 A(12,11,13) 117.9096 -DE/DX = 0.0 ! ! A31 A(2,13,11) 122.0346 -DE/DX = 0.0 ! ! A32 A(2,13,14) 118.6673 -DE/DX = 0.0 ! ! A33 A(11,13,14) 117.9097 -DE/DX = 0.0 ! ! A34 A(2,15,5) 85.2315 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) 175.2723 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 49.4699 -DE/DX = 0.0 ! ! D3 D(5,1,2,10) -62.4706 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) 171.7271 -DE/DX = 0.0 ! ! D5 D(6,1,2,10) 52.7194 -DE/DX = 0.0 ! ! D6 D(6,1,2,13) -73.0829 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,7) 102.5181 -DE/DX = 0.0 ! ! D9 D(2,1,4,8) -103.2033 -DE/DX = 0.0 ! ! D10 D(2,1,4,16) 25.1777 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) -102.5179 -DE/DX = 0.0 ! ! D12 D(5,1,4,7) 0.0002 -DE/DX = 0.0 ! ! D13 D(5,1,4,8) 154.2788 -DE/DX = 0.0 ! ! D14 D(5,1,4,16) -77.3402 -DE/DX = 0.0 ! ! D15 D(6,1,4,3) 103.2032 -DE/DX = 0.0 ! ! D16 D(6,1,4,7) -154.2787 -DE/DX = 0.0 ! ! D17 D(6,1,4,8) -0.0001 -DE/DX = 0.0 ! ! D18 D(6,1,4,16) 128.3809 -DE/DX = 0.0 ! ! D19 D(15,1,4,3) -25.1777 -DE/DX = 0.0 ! ! D20 D(15,1,4,7) 77.3404 -DE/DX = 0.0 ! ! D21 D(15,1,4,8) -128.381 -DE/DX = 0.0 ! ! D22 D(15,1,4,16) 0.0 -DE/DX = 0.0 ! ! D23 D(1,2,13,11) -57.9019 -DE/DX = 0.0 ! ! D24 D(1,2,13,14) 108.3614 -DE/DX = 0.0 ! ! D25 D(10,2,13,11) -172.8131 -DE/DX = 0.0 ! ! D26 D(10,2,13,14) -6.5497 -DE/DX = 0.0 ! ! D27 D(15,2,13,11) 33.148 -DE/DX = 0.0 ! ! D28 D(15,2,13,14) -160.5887 -DE/DX = 0.0 ! ! D29 D(5,2,15,1) 20.9928 -DE/DX = 0.0 ! ! D30 D(10,2,15,5) 82.5108 -DE/DX = 0.0 ! ! D31 D(13,2,15,5) -122.1014 -DE/DX = 0.0 ! ! D32 D(9,3,4,1) -175.2722 -DE/DX = 0.0 ! ! D33 D(9,3,4,7) 62.4706 -DE/DX = 0.0 ! ! D34 D(9,3,4,8) -52.7194 -DE/DX = 0.0 ! ! D35 D(11,3,4,1) -49.4698 -DE/DX = 0.0 ! ! D36 D(11,3,4,7) -171.727 -DE/DX = 0.0 ! ! D37 D(11,3,4,8) 73.083 -DE/DX = 0.0 ! ! D38 D(4,3,11,12) -108.3613 -DE/DX = 0.0 ! ! D39 D(4,3,11,13) 57.9019 -DE/DX = 0.0 ! ! D40 D(9,3,11,12) 6.5499 -DE/DX = 0.0 ! ! D41 D(9,3,11,13) 172.8131 -DE/DX = 0.0 ! ! D42 D(16,3,11,12) 160.5885 -DE/DX = 0.0 ! ! D43 D(16,3,11,13) -33.1483 -DE/DX = 0.0 ! ! D44 D(3,11,13,2) 0.0001 -DE/DX = 0.0 ! ! D45 D(3,11,13,14) -166.3625 -DE/DX = 0.0 ! ! D46 D(12,11,13,2) 166.3626 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 03 15:23:51 2015.