Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5064. 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 27-Nov-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt _berny_631g_dielsalders_partb_finalfinal.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt=(calcfc,ts) freq rb3lyp/6-31g(d) geom=connectivity -------------------------------------------------------- 1/5=1,10=4,14=-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=-5,116=1,140=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=4,14=-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=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.28664 -1.2552 0.69856 C -0.51223 -0.38396 1.41426 C -0.51223 -0.38396 -1.41426 C 0.28664 -1.2552 -0.69856 H 1.05721 -1.84337 1.22235 H 1.05721 -1.84337 -1.22235 C 0.25205 1.45597 0.69163 H -0.52984 2.00063 1.24161 H 1.19147 1.30062 1.24168 C 0.25205 1.45597 -0.69163 H -0.52984 2.00063 -1.24161 H 1.19147 1.30062 -1.24168 H -0.37019 -0.27186 -2.49823 H -0.37019 -0.27186 2.49823 H -1.50747 -0.08919 -1.04736 H -1.50747 -0.08919 1.04736 Add virtual bond connecting atoms C7 and C2 Dist= 4.00D+00. Add virtual bond connecting atoms C10 and C3 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3971 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1193 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.099 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.1009 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3818 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.1193 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.099 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.1009 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.3833 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1934 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6469 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.3837 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 99.3399 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.0295 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 121.2541 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 101.6043 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 88.8498 calculate D2E/DX2 analytically ! ! A9 A(14,2,16) 114.7245 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 99.3399 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 120.0295 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 121.2541 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 101.6043 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 88.8498 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 114.7245 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 121.1934 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 118.3837 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.6469 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 90.1751 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 90.8524 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.9357 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 115.2782 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 119.9923 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 120.0138 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.9357 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 90.1751 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 90.8524 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 119.9923 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 120.0138 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 115.2782 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -59.7662 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -169.0672 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.5938 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 109.9807 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 0.6797 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -155.6593 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.8728 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.8728 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 174.0287 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -70.6871 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 51.8299 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -62.4996 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 52.7847 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 175.3016 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 52.5212 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) 167.8055 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,10) -69.6776 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,1) 59.7662 calculate D2E/DX2 analytically ! ! D21 D(10,3,4,6) -109.9807 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,1) 169.0672 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,6) -0.6797 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,1) -34.5938 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,6) 155.6593 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -51.8299 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,11) -174.0287 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,12) 70.6871 calculate D2E/DX2 analytically ! ! D29 D(13,3,10,7) -175.3016 calculate D2E/DX2 analytically ! ! D30 D(13,3,10,11) 62.4996 calculate D2E/DX2 analytically ! ! D31 D(13,3,10,12) -52.7847 calculate D2E/DX2 analytically ! ! D32 D(15,3,10,7) 69.6776 calculate D2E/DX2 analytically ! ! D33 D(15,3,10,11) -52.5212 calculate D2E/DX2 analytically ! ! D34 D(15,3,10,12) -167.8055 calculate D2E/DX2 analytically ! ! D35 D(2,7,10,3) 0.0 calculate D2E/DX2 analytically ! ! D36 D(2,7,10,11) 102.3037 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,12) -103.1674 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,3) -102.3037 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,11) 0.0 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,12) 154.5289 calculate D2E/DX2 analytically ! ! D41 D(9,7,10,3) 103.1674 calculate D2E/DX2 analytically ! ! D42 D(9,7,10,11) -154.5289 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,12) 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= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.286644 -1.255202 0.698560 2 6 0 -0.512231 -0.383956 1.414256 3 6 0 -0.512231 -0.383956 -1.414256 4 6 0 0.286644 -1.255202 -0.698560 5 1 0 1.057213 -1.843368 1.222350 6 1 0 1.057213 -1.843368 -1.222350 7 6 0 0.252046 1.455968 0.691630 8 1 0 -0.529841 2.000628 1.241611 9 1 0 1.191466 1.300618 1.241677 10 6 0 0.252046 1.455968 -0.691630 11 1 0 -0.529841 2.000628 -1.241611 12 1 0 1.191466 1.300618 -1.241677 13 1 0 -0.370187 -0.271861 -2.498235 14 1 0 -0.370187 -0.271861 2.498235 15 1 0 -1.507472 -0.089192 -1.047356 16 1 0 -1.507472 -0.089192 1.047356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381844 0.000000 3 C 2.421004 2.828511 0.000000 4 C 1.397119 2.421004 1.381844 0.000000 5 H 1.101849 2.151713 3.397753 2.151652 0.000000 6 H 2.151652 3.397753 2.151713 1.101849 2.444699 7 C 2.711400 2.119346 2.898999 3.047010 3.437379 8 H 3.400292 2.390890 3.569339 3.877027 4.158776 9 H 2.765122 2.402115 3.576920 3.333983 3.146911 10 C 3.047010 2.898999 2.119346 2.711400 3.898363 11 H 3.877027 3.569339 2.390890 3.400292 4.833855 12 H 3.333983 3.576920 2.402115 2.765122 3.996762 13 H 3.408501 3.916672 1.098978 2.153420 4.283673 14 H 2.153420 1.098978 3.916672 3.408501 2.476891 15 H 2.761639 2.671501 1.100911 2.167969 3.847896 16 H 2.167969 1.100911 2.671501 2.761639 3.112132 6 7 8 9 10 6 H 0.000000 7 C 3.898363 0.000000 8 H 4.833855 1.100219 0.000000 9 H 3.996762 1.099634 1.858202 0.000000 10 C 3.437379 1.383261 2.155325 2.155069 0.000000 11 H 4.158776 2.155325 2.483223 3.101554 1.100219 12 H 3.146911 2.155069 3.101554 2.483354 1.099634 13 H 2.476891 3.680734 4.379057 4.347228 2.576118 14 H 4.283673 2.576118 2.601691 2.547624 3.680734 15 H 3.112132 2.916761 3.249996 3.802040 2.368536 16 H 3.847896 2.368536 2.315349 3.041973 2.916761 11 12 13 14 15 11 H 0.000000 12 H 1.858202 0.000000 13 H 2.601691 2.547624 0.000000 14 H 4.379057 4.347228 4.996469 0.000000 15 H 2.315349 3.041973 1.852521 3.728002 0.000000 16 H 3.249996 3.802040 3.728002 1.852521 2.094711 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.270608 -1.258657 0.698560 2 6 0 -0.517085 -0.377288 1.414256 3 6 0 -0.517085 -0.377288 -1.414256 4 6 0 0.270608 -1.258657 -0.698560 5 1 0 1.033609 -1.856608 1.222350 6 1 0 1.033609 -1.856608 -1.222350 7 6 0 0.270608 1.452734 0.691630 8 1 0 -0.504265 2.007326 1.241611 9 1 0 1.207970 1.285410 1.241677 10 6 0 0.270608 1.452734 -0.691630 11 1 0 -0.504265 2.007326 -1.241611 12 1 0 1.207970 1.285410 -1.241677 13 1 0 -0.373621 -0.267014 -2.498235 14 1 0 -0.373621 -0.267014 2.498235 15 1 0 -1.508483 -0.069848 -1.047356 16 1 0 -1.508483 -0.069848 1.047356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764620 3.8581524 2.4540264 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6209297139 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.46D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') Virtual (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541173532 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=27978178. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.18D-01 1.37D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 3.63D-02 8.45D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 9.87D-04 4.74D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.07D-05 5.65D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 5.12D-08 3.93D-05. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 8.22D-11 1.95D-06. 7 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.05D-13 3.80D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 151 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18913 -10.18911 -10.18321 -10.18261 -10.17140 Alpha occ. eigenvalues -- -10.17086 -0.80662 -0.73838 -0.71276 -0.61434 Alpha occ. eigenvalues -- -0.57359 -0.50904 -0.48554 -0.46150 -0.41834 Alpha occ. eigenvalues -- -0.40151 -0.39777 -0.36361 -0.35369 -0.33749 Alpha occ. eigenvalues -- -0.33230 -0.22537 -0.21156 Alpha virt. eigenvalues -- 0.00309 0.02652 0.08943 0.10635 0.13485 Alpha virt. eigenvalues -- 0.13644 0.14413 0.14925 0.17125 0.20230 Alpha virt. eigenvalues -- 0.20234 0.23628 0.24774 0.29440 0.32695 Alpha virt. eigenvalues -- 0.36793 0.42904 0.47534 0.50831 0.51988 Alpha virt. eigenvalues -- 0.56066 0.56466 0.58040 0.61246 0.63524 Alpha virt. eigenvalues -- 0.64129 0.65371 0.68950 0.69740 0.75289 Alpha virt. eigenvalues -- 0.76188 0.81579 0.84574 0.85535 0.85816 Alpha virt. eigenvalues -- 0.86435 0.87621 0.88826 0.93001 0.94781 Alpha virt. eigenvalues -- 0.95457 0.97809 1.02258 1.07186 1.10050 Alpha virt. eigenvalues -- 1.13922 1.18511 1.26403 1.27576 1.40318 Alpha virt. eigenvalues -- 1.46992 1.50325 1.56776 1.64384 1.64838 Alpha virt. eigenvalues -- 1.73125 1.78232 1.79339 1.93888 1.94372 Alpha virt. eigenvalues -- 1.96294 1.96753 2.01132 2.05139 2.06795 Alpha virt. eigenvalues -- 2.09523 2.13990 2.20940 2.21752 2.23267 Alpha virt. eigenvalues -- 2.27584 2.29261 2.44869 2.52549 2.58080 Alpha virt. eigenvalues -- 2.60871 2.61725 2.66843 2.70958 2.87633 Alpha virt. eigenvalues -- 3.05453 4.14006 4.23678 4.27671 4.30710 Alpha virt. eigenvalues -- 4.44653 4.54440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.797420 0.532665 -0.044852 0.589322 0.369455 -0.043509 2 C 0.532665 5.122797 -0.035517 -0.044852 -0.059945 0.006707 3 C -0.044852 -0.035517 5.122797 0.532665 0.006707 -0.059945 4 C 0.589322 -0.044852 0.532665 4.797420 -0.043509 0.369455 5 H 0.369455 -0.059945 0.006707 -0.043509 0.617898 -0.008171 6 H -0.043509 0.006707 -0.059945 0.369455 -0.008171 0.617898 7 C -0.027117 0.135075 -0.021028 -0.033076 0.001086 0.000023 8 H 0.000673 -0.014077 0.001382 0.000970 -0.000079 0.000009 9 H -0.004249 -0.015476 0.001285 0.000700 0.000783 -0.000015 10 C -0.033076 -0.021028 0.135075 -0.027117 0.000023 0.001086 11 H 0.000970 0.001382 -0.014077 0.000673 0.000009 -0.000079 12 H 0.000700 0.001285 -0.015476 -0.004249 -0.000015 0.000783 13 H 0.005408 0.000519 0.361257 -0.027406 -0.000154 -0.006831 14 H -0.027406 0.361257 0.000519 0.005408 -0.006831 -0.000154 15 H -0.013278 0.005831 0.369160 -0.028625 -0.000027 0.004942 16 H -0.028625 0.369160 0.005831 -0.013278 0.004942 -0.000027 7 8 9 10 11 12 1 C -0.027117 0.000673 -0.004249 -0.033076 0.000970 0.000700 2 C 0.135075 -0.014077 -0.015476 -0.021028 0.001382 0.001285 3 C -0.021028 0.001382 0.001285 0.135075 -0.014077 -0.015476 4 C -0.033076 0.000970 0.000700 -0.027117 0.000673 -0.004249 5 H 0.001086 -0.000079 0.000783 0.000023 0.000009 -0.000015 6 H 0.000023 0.000009 -0.000015 0.001086 -0.000079 0.000783 7 C 5.055416 0.373460 0.381342 0.538352 -0.037905 -0.034264 8 H 0.373460 0.574314 -0.038590 -0.037905 -0.008036 0.004502 9 H 0.381342 -0.038590 0.558352 -0.034264 0.004502 -0.008082 10 C 0.538352 -0.037905 -0.034264 5.055416 0.373460 0.381342 11 H -0.037905 -0.008036 0.004502 0.373460 0.574314 -0.038590 12 H -0.034264 0.004502 -0.008082 0.381342 -0.038590 0.558352 13 H 0.001570 -0.000044 -0.000047 -0.008558 0.000298 -0.001431 14 H -0.008558 0.000298 -0.001431 0.001570 -0.000044 -0.000047 15 H -0.008323 0.000789 -0.000007 -0.021438 -0.003816 0.001794 16 H -0.021438 -0.003816 0.001794 -0.008323 0.000789 -0.000007 13 14 15 16 1 C 0.005408 -0.027406 -0.013278 -0.028625 2 C 0.000519 0.361257 0.005831 0.369160 3 C 0.361257 0.000519 0.369160 0.005831 4 C -0.027406 0.005408 -0.028625 -0.013278 5 H -0.000154 -0.006831 -0.000027 0.004942 6 H -0.006831 -0.000154 0.004942 -0.000027 7 C 0.001570 -0.008558 -0.008323 -0.021438 8 H -0.000044 0.000298 0.000789 -0.003816 9 H -0.000047 -0.001431 -0.000007 0.001794 10 C -0.008558 0.001570 -0.021438 -0.008323 11 H 0.000298 -0.000044 -0.003816 0.000789 12 H -0.001431 -0.000047 0.001794 -0.000007 13 H 0.574320 -0.000009 -0.040194 -0.000094 14 H -0.000009 0.574320 -0.000094 -0.040194 15 H -0.040194 -0.000094 0.570114 0.007050 16 H -0.000094 -0.040194 0.007050 0.570114 Mulliken charges: 1 1 C -0.074501 2 C -0.345782 3 C -0.345782 4 C -0.074501 5 H 0.117828 6 H 0.117828 7 C -0.294616 8 H 0.146152 9 H 0.153402 10 C -0.294616 11 H 0.146152 12 H 0.153402 13 H 0.141396 14 H 0.141396 15 H 0.156122 16 H 0.156122 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043327 2 C -0.048264 3 C -0.048264 4 C 0.043327 7 C 0.004937 10 C 0.004937 APT charges: 1 1 C -0.506382 2 C -0.800045 3 C -0.800045 4 C -0.506382 5 H 0.486342 6 H 0.486342 7 C -0.855836 8 H 0.448031 9 H 0.385222 10 C -0.855836 11 H 0.448031 12 H 0.385222 13 H 0.510953 14 H 0.510953 15 H 0.331714 16 H 0.331714 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020040 2 C 0.042622 3 C 0.042622 4 C -0.020040 7 C -0.022583 10 C -0.022583 Electronic spatial extent (au): = 581.8931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0445 Y= 0.4792 Z= 0.0000 Tot= 0.4813 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.0210 YY= -41.0864 ZZ= -35.7499 XY= -2.7449 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9314 YY= -3.1339 ZZ= 2.2025 XY= -2.7449 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4394 YYY= -0.9517 ZZZ= 0.0000 XYY= 1.2090 XXY= 0.9823 XXZ= 0.0000 XZZ= 1.5527 YZZ= 1.1766 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -107.0310 YYYY= -382.6813 ZZZZ= -310.7186 XXXY= -4.6096 XXXZ= 0.0000 YYYX= -18.2073 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.5608 XXZZ= -72.5365 YYZZ= -115.2488 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.2345 N-N= 2.286209297139D+02 E-N=-9.993220642603D+02 KE= 2.321123454835D+02 Symmetry A' KE= 1.194695158080D+02 Symmetry A" KE= 1.126428296755D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 76.430 -7.918 126.109 0.000 0.000 132.884 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008700640 -0.024537153 -0.010226977 2 6 -0.005233640 0.026376374 0.006326460 3 6 -0.005233640 0.026376374 -0.006326460 4 6 0.008700640 -0.024537153 0.010226977 5 1 -0.004969162 0.006259230 -0.003533251 6 1 -0.004969162 0.006259230 0.003533251 7 6 -0.004355761 -0.006653261 0.036280841 8 1 0.009911016 0.001086896 -0.005226146 9 1 -0.007785254 0.007780010 -0.005741296 10 6 -0.004355761 -0.006653261 -0.036280841 11 1 0.009911016 0.001086896 0.005226146 12 1 -0.007785254 0.007780010 0.005741296 13 1 -0.004166630 -0.004072200 0.006804914 14 1 -0.004166630 -0.004072200 -0.006804914 15 1 0.007898791 -0.006239895 -0.004944091 16 1 0.007898791 -0.006239895 0.004944091 ------------------------------------------------------------------- Cartesian Forces: Max 0.036280841 RMS 0.012055825 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023138201 RMS 0.005374602 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04507 0.00172 0.00571 0.01284 0.01483 Eigenvalues --- 0.01563 0.01983 0.02479 0.03133 0.03225 Eigenvalues --- 0.03397 0.03426 0.04281 0.04778 0.05274 Eigenvalues --- 0.05391 0.05453 0.05564 0.06155 0.06260 Eigenvalues --- 0.06680 0.07264 0.07610 0.11879 0.12169 Eigenvalues --- 0.13240 0.17006 0.17309 0.32752 0.32774 Eigenvalues --- 0.32803 0.32976 0.33012 0.33091 0.33432 Eigenvalues --- 0.33474 0.33696 0.33719 0.38545 0.46606 Eigenvalues --- 0.46874 0.51946 Eigenvectors required to have negative eigenvalues: R4 R8 D42 D40 D24 1 0.56423 0.56423 -0.20110 0.20110 0.17905 D3 D25 D6 R14 A14 1 -0.17905 0.16399 -0.16399 -0.12302 -0.10661 RFO step: Lambda0=4.606499337D-03 Lambda=-9.24154125D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.04715757 RMS(Int)= 0.00056752 Iteration 2 RMS(Cart)= 0.00052846 RMS(Int)= 0.00031158 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00031158 ClnCor: largest displacement from symmetrization is 1.58D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61131 0.01712 0.00000 0.00371 0.00349 2.61480 R2 2.64017 -0.00712 0.00000 0.01130 0.01089 2.65106 R3 2.08219 -0.00849 0.00000 -0.02054 -0.02054 2.06165 R4 4.00498 0.00037 0.00000 0.19483 0.19497 4.19995 R5 2.07677 -0.00767 0.00000 -0.01878 -0.01878 2.05798 R6 2.08042 -0.01046 0.00000 -0.02792 -0.02792 2.05250 R7 2.61131 0.01712 0.00000 0.00371 0.00349 2.61480 R8 4.00498 0.00037 0.00000 0.19483 0.19497 4.19995 R9 2.07677 -0.00767 0.00000 -0.01878 -0.01878 2.05798 R10 2.08042 -0.01046 0.00000 -0.02792 -0.02792 2.05250 R11 2.08219 -0.00849 0.00000 -0.02054 -0.02054 2.06165 R12 2.07911 -0.00912 0.00000 -0.02290 -0.02290 2.05621 R13 2.07801 -0.01062 0.00000 -0.02553 -0.02553 2.05248 R14 2.61398 0.02314 0.00000 0.00644 0.00685 2.62084 R15 2.07911 -0.00912 0.00000 -0.02290 -0.02290 2.05621 R16 2.07801 -0.01062 0.00000 -0.02553 -0.02553 2.05248 A1 2.11522 -0.00201 0.00000 0.00954 0.00939 2.12461 A2 2.08823 0.00009 0.00000 -0.01231 -0.01253 2.07570 A3 2.06619 0.00159 0.00000 -0.00320 -0.00353 2.06266 A4 1.73381 0.00875 0.00000 0.03028 0.02973 1.76354 A5 2.09491 -0.00123 0.00000 0.00106 0.00003 2.09494 A6 2.11628 -0.00159 0.00000 -0.00612 -0.00550 2.11078 A7 1.77333 -0.00017 0.00000 0.02581 0.02597 1.79930 A8 1.55072 -0.00170 0.00000 -0.04521 -0.04523 1.50549 A9 2.00232 -0.00010 0.00000 -0.00050 -0.00018 2.00214 A10 1.73381 0.00875 0.00000 0.03028 0.02973 1.76354 A11 2.09491 -0.00123 0.00000 0.00106 0.00003 2.09494 A12 2.11628 -0.00159 0.00000 -0.00612 -0.00550 2.11078 A13 1.77333 -0.00017 0.00000 0.02581 0.02597 1.79930 A14 1.55072 -0.00170 0.00000 -0.04521 -0.04523 1.50549 A15 2.00232 -0.00010 0.00000 -0.00050 -0.00018 2.00214 A16 2.11522 -0.00201 0.00000 0.00954 0.00939 2.12461 A17 2.06619 0.00159 0.00000 -0.00320 -0.00353 2.06266 A18 2.08823 0.00009 0.00000 -0.01231 -0.01253 2.07570 A19 1.57385 0.00409 0.00000 0.00270 0.00262 1.57647 A20 1.58567 0.00389 0.00000 0.00049 0.00035 1.58602 A21 1.91874 -0.00289 0.00000 -0.01083 -0.01054 1.90820 A22 2.01198 -0.00053 0.00000 -0.00050 -0.00050 2.01149 A23 2.09426 -0.00060 0.00000 0.00367 0.00338 2.09764 A24 2.09464 -0.00094 0.00000 0.00026 0.00048 2.09511 A25 1.91874 -0.00289 0.00000 -0.01083 -0.01054 1.90820 A26 1.57385 0.00409 0.00000 0.00270 0.00262 1.57647 A27 1.58567 0.00389 0.00000 0.00049 0.00035 1.58602 A28 2.09426 -0.00060 0.00000 0.00367 0.00338 2.09764 A29 2.09464 -0.00094 0.00000 0.00026 0.00048 2.09511 A30 2.01198 -0.00053 0.00000 -0.00050 -0.00050 2.01149 D1 -1.04312 0.00216 0.00000 0.01534 0.01595 -1.02717 D2 -2.95078 -0.00303 0.00000 -0.03670 -0.03634 -2.98712 D3 0.60378 0.00525 0.00000 -0.02088 -0.02067 0.58310 D4 1.91952 0.00019 0.00000 -0.02410 -0.02373 1.89580 D5 0.01186 -0.00500 0.00000 -0.07614 -0.07601 -0.06415 D6 -2.71677 0.00328 0.00000 -0.06032 -0.06035 -2.77711 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.96484 -0.00209 0.00000 -0.03989 -0.04030 2.92454 D9 -2.96484 0.00209 0.00000 0.03989 0.04030 -2.92454 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.03737 -0.00095 0.00000 -0.02108 -0.02120 3.01617 D12 -1.23372 -0.00136 0.00000 -0.02152 -0.02164 -1.25537 D13 0.90460 -0.00139 0.00000 -0.02372 -0.02355 0.88105 D14 -1.09082 0.00078 0.00000 -0.00060 -0.00021 -1.09104 D15 0.92127 0.00037 0.00000 -0.00105 -0.00066 0.92061 D16 3.05959 0.00034 0.00000 -0.00324 -0.00257 3.05702 D17 0.91667 0.00030 0.00000 -0.00903 -0.00902 0.90765 D18 2.92876 -0.00011 0.00000 -0.00948 -0.00946 2.91930 D19 -1.21610 -0.00014 0.00000 -0.01167 -0.01137 -1.22747 D20 1.04312 -0.00216 0.00000 -0.01534 -0.01595 1.02717 D21 -1.91952 -0.00019 0.00000 0.02410 0.02373 -1.89580 D22 2.95078 0.00303 0.00000 0.03670 0.03634 2.98712 D23 -0.01186 0.00500 0.00000 0.07614 0.07601 0.06415 D24 -0.60378 -0.00525 0.00000 0.02088 0.02067 -0.58310 D25 2.71677 -0.00328 0.00000 0.06032 0.06035 2.77711 D26 -0.90460 0.00139 0.00000 0.02372 0.02355 -0.88105 D27 -3.03737 0.00095 0.00000 0.02108 0.02120 -3.01617 D28 1.23372 0.00136 0.00000 0.02152 0.02164 1.25537 D29 -3.05959 -0.00034 0.00000 0.00324 0.00257 -3.05702 D30 1.09082 -0.00078 0.00000 0.00060 0.00021 1.09104 D31 -0.92127 -0.00037 0.00000 0.00105 0.00066 -0.92061 D32 1.21610 0.00014 0.00000 0.01167 0.01137 1.22747 D33 -0.91667 -0.00030 0.00000 0.00903 0.00902 -0.90765 D34 -2.92876 0.00011 0.00000 0.00948 0.00946 -2.91930 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.78554 0.00292 0.00000 -0.00204 -0.00212 1.78341 D37 -1.80061 -0.00248 0.00000 0.00660 0.00645 -1.79416 D38 -1.78554 -0.00292 0.00000 0.00204 0.00212 -1.78341 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.69704 -0.00539 0.00000 0.00863 0.00857 2.70561 D41 1.80061 0.00248 0.00000 -0.00660 -0.00645 1.79416 D42 -2.69704 0.00539 0.00000 -0.00863 -0.00857 -2.70561 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.023138 0.000450 NO RMS Force 0.005375 0.000300 NO Maximum Displacement 0.155256 0.001800 NO RMS Displacement 0.047150 0.001200 NO Predicted change in Energy=-2.364701D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265397 -1.306826 0.701441 2 6 0 -0.510654 -0.422093 1.429174 3 6 0 -0.510654 -0.422093 -1.429174 4 6 0 0.265397 -1.306826 -0.701441 5 1 0 1.040339 -1.876242 1.216674 6 1 0 1.040339 -1.876242 -1.216674 7 6 0 0.262746 1.527301 0.693443 8 1 0 -0.518634 2.050828 1.240548 9 1 0 1.191793 1.382776 1.237182 10 6 0 0.262746 1.527301 -0.693443 11 1 0 -0.518634 2.050828 -1.240548 12 1 0 1.191793 1.382776 -1.237182 13 1 0 -0.384183 -0.346283 -2.508183 14 1 0 -0.384183 -0.346283 2.508183 15 1 0 -1.479166 -0.095825 -1.061447 16 1 0 -1.479166 -0.095825 1.061447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383692 0.000000 3 C 2.434035 2.858348 0.000000 4 C 1.402882 2.434035 1.383692 0.000000 5 H 1.090979 2.136652 3.394207 2.145679 0.000000 6 H 2.145679 3.394207 2.136652 1.090979 2.433349 7 C 2.834140 2.222518 2.983922 3.158796 3.530231 8 H 3.489869 2.480117 3.639068 3.957255 4.225263 9 H 2.894683 2.488522 3.642160 3.442445 3.262600 10 C 3.158796 2.983922 2.222518 2.834140 3.979611 11 H 3.957255 3.639068 2.480117 3.489869 4.887762 12 H 3.442445 3.642160 2.488522 2.894683 4.082346 13 H 3.412665 3.940117 1.089038 2.146838 4.271370 14 H 2.146838 1.089038 3.940117 3.412665 2.457240 15 H 2.760036 2.692148 1.086135 2.153980 3.835053 16 H 2.153980 1.086135 2.692148 2.760036 3.088994 6 7 8 9 10 6 H 0.000000 7 C 3.979611 0.000000 8 H 4.887762 1.088098 0.000000 9 H 4.082346 1.086124 1.836263 0.000000 10 C 3.530231 1.386886 2.150571 2.147400 0.000000 11 H 4.225263 2.150571 2.481096 3.083990 1.088098 12 H 3.262600 2.147400 3.083990 2.474363 1.086124 13 H 2.457240 3.765534 4.451652 4.416005 2.687400 14 H 4.271370 2.687400 2.714980 2.662478 3.765534 15 H 3.088994 2.957777 3.290885 3.821515 2.409197 16 H 3.835053 2.409197 2.358563 3.057968 2.957777 11 12 13 14 15 11 H 0.000000 12 H 1.836263 0.000000 13 H 2.714980 2.662478 0.000000 14 H 4.451652 4.416005 5.016367 0.000000 15 H 2.358563 3.057968 1.831601 3.742189 0.000000 16 H 3.290885 3.821515 3.742189 1.831601 2.122895 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266131 -1.302969 0.701441 2 6 0 -0.509092 -0.417511 1.429174 3 6 0 -0.509092 -0.417511 -1.429174 4 6 0 0.266131 -1.302969 -0.701441 5 1 0 1.040541 -1.873109 1.216674 6 1 0 1.040541 -1.873109 -1.216674 7 6 0 0.266131 1.531160 0.693443 8 1 0 -0.514759 2.055417 1.240548 9 1 0 1.195042 1.385766 1.237182 10 6 0 0.266131 1.531160 -0.693443 11 1 0 -0.514759 2.055417 -1.240548 12 1 0 1.195042 1.385766 -1.237182 13 1 0 -0.382549 -0.341819 -2.508183 14 1 0 -0.382549 -0.341819 2.508183 15 1 0 -1.477299 -0.090337 -1.061447 16 1 0 -1.477299 -0.090337 1.061447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3488023 3.5905585 2.3233034 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5922964012 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.57D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_631g_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.000000 -0.004764 Ang= -0.55 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543582102 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000730574 -0.006579980 -0.002522783 2 6 0.001238051 0.007229948 0.001218618 3 6 0.001238051 0.007229948 -0.001218618 4 6 0.000730574 -0.006579980 0.002522783 5 1 -0.000514441 0.001375300 -0.000596652 6 1 -0.000514441 0.001375300 0.000596652 7 6 -0.001842612 -0.002965754 0.007758997 8 1 0.001984359 0.001354804 -0.001090240 9 1 -0.000886013 0.002376147 -0.000974742 10 6 -0.001842612 -0.002965754 -0.007758997 11 1 0.001984359 0.001354804 0.001090240 12 1 -0.000886013 0.002376147 0.000974742 13 1 -0.001447260 -0.001390707 0.000955944 14 1 -0.001447260 -0.001390707 -0.000955944 15 1 0.000737341 -0.001399758 -0.000889289 16 1 0.000737341 -0.001399758 0.000889289 ------------------------------------------------------------------- Cartesian Forces: Max 0.007758997 RMS 0.002908096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005283950 RMS 0.001271467 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04226 0.00172 0.00571 0.01294 0.01483 Eigenvalues --- 0.01628 0.01983 0.02479 0.03122 0.03224 Eigenvalues --- 0.03364 0.03425 0.04188 0.04775 0.05273 Eigenvalues --- 0.05390 0.05442 0.05564 0.06155 0.06208 Eigenvalues --- 0.06561 0.07247 0.07608 0.11873 0.12151 Eigenvalues --- 0.13232 0.16861 0.17305 0.32762 0.32774 Eigenvalues --- 0.32825 0.32976 0.33012 0.33097 0.33432 Eigenvalues --- 0.33514 0.33719 0.33750 0.38382 0.46573 Eigenvalues --- 0.46865 0.51903 Eigenvectors required to have negative eigenvalues: R8 R4 D42 D40 D24 1 0.57125 0.57125 -0.19775 0.19775 0.17581 D3 D25 D6 R14 A14 1 -0.17581 0.15374 -0.15374 -0.11957 -0.11149 RFO step: Lambda0=4.093869071D-04 Lambda=-9.39821826D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02334009 RMS(Int)= 0.00016685 Iteration 2 RMS(Cart)= 0.00015131 RMS(Int)= 0.00010503 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010503 ClnCor: largest displacement from symmetrization is 5.67D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61480 0.00427 0.00000 -0.00166 -0.00170 2.61310 R2 2.65106 -0.00156 0.00000 0.00721 0.00713 2.65820 R3 2.06165 -0.00136 0.00000 -0.00356 -0.00356 2.05809 R4 4.19995 0.00028 0.00000 0.08271 0.08273 4.28269 R5 2.05798 -0.00121 0.00000 -0.00337 -0.00337 2.05461 R6 2.05250 -0.00138 0.00000 -0.00398 -0.00398 2.04852 R7 2.61480 0.00427 0.00000 -0.00166 -0.00170 2.61310 R8 4.19995 0.00028 0.00000 0.08271 0.08273 4.28269 R9 2.05798 -0.00121 0.00000 -0.00337 -0.00337 2.05461 R10 2.05250 -0.00138 0.00000 -0.00398 -0.00398 2.04852 R11 2.06165 -0.00136 0.00000 -0.00356 -0.00356 2.05809 R12 2.05621 -0.00132 0.00000 -0.00348 -0.00348 2.05273 R13 2.05248 -0.00156 0.00000 -0.00365 -0.00365 2.04883 R14 2.62084 0.00528 0.00000 -0.00164 -0.00157 2.61927 R15 2.05621 -0.00132 0.00000 -0.00348 -0.00348 2.05273 R16 2.05248 -0.00156 0.00000 -0.00365 -0.00365 2.04883 A1 2.12461 -0.00069 0.00000 0.00486 0.00484 2.12945 A2 2.07570 0.00013 0.00000 -0.00494 -0.00506 2.07065 A3 2.06266 0.00041 0.00000 -0.00466 -0.00480 2.05786 A4 1.76354 0.00271 0.00000 0.01591 0.01575 1.77929 A5 2.09494 -0.00050 0.00000 -0.00039 -0.00083 2.09411 A6 2.11078 -0.00046 0.00000 -0.00388 -0.00374 2.10705 A7 1.79930 0.00026 0.00000 0.02102 0.02101 1.82031 A8 1.50549 -0.00067 0.00000 -0.02220 -0.02216 1.48333 A9 2.00214 -0.00005 0.00000 -0.00273 -0.00259 1.99954 A10 1.76354 0.00271 0.00000 0.01591 0.01575 1.77929 A11 2.09494 -0.00050 0.00000 -0.00039 -0.00083 2.09411 A12 2.11078 -0.00046 0.00000 -0.00388 -0.00374 2.10705 A13 1.79930 0.00026 0.00000 0.02102 0.02101 1.82031 A14 1.50549 -0.00067 0.00000 -0.02220 -0.02216 1.48333 A15 2.00214 -0.00005 0.00000 -0.00273 -0.00259 1.99954 A16 2.12461 -0.00069 0.00000 0.00486 0.00484 2.12945 A17 2.06266 0.00041 0.00000 -0.00466 -0.00480 2.05786 A18 2.07570 0.00013 0.00000 -0.00494 -0.00506 2.07065 A19 1.57647 0.00133 0.00000 0.00628 0.00627 1.58274 A20 1.58602 0.00122 0.00000 0.00528 0.00527 1.59129 A21 1.90820 -0.00070 0.00000 -0.00329 -0.00326 1.90493 A22 2.01149 -0.00007 0.00000 -0.00111 -0.00114 2.01035 A23 2.09764 -0.00036 0.00000 -0.00290 -0.00297 2.09467 A24 2.09511 -0.00031 0.00000 0.00067 0.00073 2.09584 A25 1.90820 -0.00070 0.00000 -0.00329 -0.00326 1.90493 A26 1.57647 0.00133 0.00000 0.00628 0.00627 1.58274 A27 1.58602 0.00122 0.00000 0.00528 0.00527 1.59129 A28 2.09764 -0.00036 0.00000 -0.00290 -0.00297 2.09467 A29 2.09511 -0.00031 0.00000 0.00067 0.00073 2.09584 A30 2.01149 -0.00007 0.00000 -0.00111 -0.00114 2.01035 D1 -1.02717 0.00094 0.00000 0.01196 0.01209 -1.01508 D2 -2.98712 -0.00107 0.00000 -0.02512 -0.02501 -3.01213 D3 0.58310 0.00168 0.00000 -0.00555 -0.00551 0.57759 D4 1.89580 0.00018 0.00000 -0.01393 -0.01386 1.88193 D5 -0.06415 -0.00182 0.00000 -0.05101 -0.05097 -0.11512 D6 -2.77711 0.00093 0.00000 -0.03145 -0.03147 -2.80858 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.92454 -0.00078 0.00000 -0.02575 -0.02582 2.89872 D9 -2.92454 0.00078 0.00000 0.02575 0.02582 -2.89872 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.01617 -0.00046 0.00000 -0.01507 -0.01516 3.00102 D12 -1.25537 -0.00049 0.00000 -0.01598 -0.01605 -1.27142 D13 0.88105 -0.00047 0.00000 -0.01380 -0.01381 0.86724 D14 -1.09104 0.00022 0.00000 -0.00048 -0.00032 -1.09135 D15 0.92061 0.00020 0.00000 -0.00139 -0.00121 0.91940 D16 3.05702 0.00021 0.00000 0.00079 0.00103 3.05805 D17 0.90765 0.00002 0.00000 -0.00757 -0.00760 0.90005 D18 2.91930 0.00000 0.00000 -0.00849 -0.00849 2.91081 D19 -1.22747 0.00001 0.00000 -0.00631 -0.00625 -1.23373 D20 1.02717 -0.00094 0.00000 -0.01196 -0.01209 1.01508 D21 -1.89580 -0.00018 0.00000 0.01393 0.01386 -1.88193 D22 2.98712 0.00107 0.00000 0.02512 0.02501 3.01213 D23 0.06415 0.00182 0.00000 0.05101 0.05097 0.11512 D24 -0.58310 -0.00168 0.00000 0.00555 0.00551 -0.57759 D25 2.77711 -0.00093 0.00000 0.03145 0.03147 2.80858 D26 -0.88105 0.00047 0.00000 0.01380 0.01381 -0.86724 D27 -3.01617 0.00046 0.00000 0.01507 0.01516 -3.00102 D28 1.25537 0.00049 0.00000 0.01598 0.01605 1.27142 D29 -3.05702 -0.00021 0.00000 -0.00079 -0.00103 -3.05805 D30 1.09104 -0.00022 0.00000 0.00048 0.00032 1.09135 D31 -0.92061 -0.00020 0.00000 0.00139 0.00121 -0.91940 D32 1.22747 -0.00001 0.00000 0.00631 0.00625 1.23373 D33 -0.90765 -0.00002 0.00000 0.00757 0.00760 -0.90005 D34 -2.91930 0.00000 0.00000 0.00849 0.00849 -2.91081 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.78341 0.00102 0.00000 0.00426 0.00424 1.78765 D37 -1.79416 -0.00091 0.00000 -0.00475 -0.00478 -1.79894 D38 -1.78341 -0.00102 0.00000 -0.00426 -0.00424 -1.78765 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.70561 -0.00193 0.00000 -0.00901 -0.00902 2.69659 D41 1.79416 0.00091 0.00000 0.00475 0.00478 1.79894 D42 -2.70561 0.00193 0.00000 0.00901 0.00902 -2.69659 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005284 0.000450 NO RMS Force 0.001271 0.000300 NO Maximum Displacement 0.078750 0.001800 NO RMS Displacement 0.023304 0.001200 NO Predicted change in Energy=-2.727384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253003 -1.331697 0.703329 2 6 0 -0.507198 -0.438940 1.436268 3 6 0 -0.507198 -0.438940 -1.436268 4 6 0 0.253003 -1.331697 -0.703329 5 1 0 1.034890 -1.892905 1.213057 6 1 0 1.034890 -1.892905 -1.213057 7 6 0 0.267062 1.557114 0.693029 8 1 0 -0.516128 2.077976 1.236421 9 1 0 1.195787 1.424449 1.236484 10 6 0 0.267062 1.557114 -0.693029 11 1 0 -0.516128 2.077976 -1.236421 12 1 0 1.195787 1.424449 -1.236484 13 1 0 -0.392433 -0.386181 -2.516159 14 1 0 -0.392433 -0.386181 2.516159 15 1 0 -1.467345 -0.096181 -1.067823 16 1 0 -1.467345 -0.096181 1.067823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382795 0.000000 3 C 2.439835 2.872537 0.000000 4 C 1.406657 2.439835 1.382795 0.000000 5 H 1.089093 2.131167 3.392783 2.144490 0.000000 6 H 2.144490 3.392783 2.131167 1.089093 2.426114 7 C 2.888863 2.266300 3.019539 3.208620 3.572481 8 H 3.535763 2.524854 3.671269 3.997507 4.263109 9 H 2.961323 2.532250 3.676409 3.499722 3.321337 10 C 3.208620 3.019539 2.266300 2.888863 4.015639 11 H 3.997507 3.671269 2.524854 3.535763 4.916655 12 H 3.499722 3.676409 2.532250 2.961323 4.126861 13 H 3.416971 3.954445 1.087253 2.144048 4.267847 14 H 2.144048 1.087253 3.954445 3.416971 2.450621 15 H 2.760992 2.703672 1.084028 2.149175 3.832990 16 H 2.149175 1.084028 2.703672 2.760992 3.083908 6 7 8 9 10 6 H 0.000000 7 C 4.015639 0.000000 8 H 4.916655 1.086259 0.000000 9 H 4.126861 1.084193 1.832416 0.000000 10 C 3.572481 1.386058 2.146499 2.145496 0.000000 11 H 4.263109 2.146499 2.472842 3.077825 1.086259 12 H 3.321337 2.145496 3.077825 2.472969 1.084193 13 H 2.450621 3.809228 4.491017 4.459054 2.745020 14 H 4.267847 2.745020 2.779407 2.727342 3.809228 15 H 3.083908 2.973575 3.307766 3.835938 2.425288 16 H 3.832990 2.425288 2.379118 3.071324 2.973575 11 12 13 14 15 11 H 0.000000 12 H 1.832416 0.000000 13 H 2.779407 2.727342 0.000000 14 H 4.491017 4.459054 5.032318 0.000000 15 H 2.379118 3.071324 1.826804 3.752928 0.000000 16 H 3.307766 3.835938 3.752928 1.826804 2.135647 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262406 -1.323741 0.703329 2 6 0 -0.502131 -0.434694 1.436268 3 6 0 -0.502131 -0.434694 -1.436268 4 6 0 0.262406 -1.323741 -0.703329 5 1 0 1.047014 -1.881138 1.213057 6 1 0 1.047014 -1.881138 -1.213057 7 6 0 0.262406 1.565104 0.693029 8 1 0 -0.523309 2.082149 1.236421 9 1 0 1.191766 1.436960 1.236484 10 6 0 0.262406 1.565104 -0.693029 11 1 0 -0.523309 2.082149 -1.236421 12 1 0 1.191766 1.436960 -1.236484 13 1 0 -0.387624 -0.381378 -2.516159 14 1 0 -0.387624 -0.381378 2.516159 15 1 0 -1.463934 -0.096612 -1.067823 16 1 0 -1.463934 -0.096612 1.067823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3381316 3.4790745 2.2666941 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2366951209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.62D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_631g_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002236 Ang= -0.26 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543881785 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250592 -0.000613428 -0.000328704 2 6 0.000289186 0.000658607 0.000113759 3 6 0.000289186 0.000658607 -0.000113759 4 6 0.000250592 -0.000613428 0.000328704 5 1 -0.000111938 -0.000159455 0.000013521 6 1 -0.000111938 -0.000159455 -0.000013521 7 6 -0.000293963 -0.000293705 0.000611980 8 1 0.000134932 0.000276365 -0.000059332 9 1 0.000027348 0.000307764 -0.000073855 10 6 -0.000293963 -0.000293705 -0.000611980 11 1 0.000134932 0.000276365 0.000059332 12 1 0.000027348 0.000307764 0.000073855 13 1 -0.000207742 -0.000056212 -0.000049945 14 1 -0.000207742 -0.000056212 0.000049945 15 1 -0.000088414 -0.000119937 -0.000095350 16 1 -0.000088414 -0.000119937 0.000095350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658607 RMS 0.000284454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000696390 RMS 0.000184987 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03943 0.00172 0.00571 0.01303 0.01483 Eigenvalues --- 0.01812 0.01982 0.02478 0.03079 0.03223 Eigenvalues --- 0.03288 0.03423 0.04059 0.04772 0.05273 Eigenvalues --- 0.05389 0.05415 0.05565 0.06091 0.06154 Eigenvalues --- 0.06476 0.07236 0.07606 0.11863 0.12130 Eigenvalues --- 0.13218 0.16694 0.17300 0.32760 0.32774 Eigenvalues --- 0.32826 0.32975 0.33012 0.33098 0.33432 Eigenvalues --- 0.33507 0.33719 0.33741 0.38233 0.46524 Eigenvalues --- 0.46856 0.51864 Eigenvectors required to have negative eigenvalues: R4 R8 D40 D42 D3 1 -0.57567 -0.57567 -0.19659 0.19659 0.17274 D24 D6 D25 R14 A8 1 -0.17274 0.13847 -0.13847 0.11669 0.11556 RFO step: Lambda0=2.880095364D-06 Lambda=-2.90532694D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00517615 RMS(Int)= 0.00000928 Iteration 2 RMS(Cart)= 0.00000905 RMS(Int)= 0.00000435 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000435 ClnCor: largest displacement from symmetrization is 1.43D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61310 0.00070 0.00000 0.00043 0.00042 2.61353 R2 2.65820 -0.00009 0.00000 0.00089 0.00088 2.65908 R3 2.05809 0.00001 0.00000 0.00002 0.00002 2.05811 R4 4.28269 0.00022 0.00000 0.01023 0.01023 4.29292 R5 2.05461 0.00002 0.00000 0.00010 0.00010 2.05471 R6 2.04852 0.00001 0.00000 0.00007 0.00007 2.04859 R7 2.61310 0.00070 0.00000 0.00043 0.00042 2.61353 R8 4.28269 0.00022 0.00000 0.01023 0.01023 4.29292 R9 2.05461 0.00002 0.00000 0.00010 0.00010 2.05471 R10 2.04852 0.00001 0.00000 0.00007 0.00007 2.04859 R11 2.05809 0.00001 0.00000 0.00002 0.00002 2.05811 R12 2.05273 0.00001 0.00000 0.00004 0.00004 2.05278 R13 2.04883 -0.00005 0.00000 -0.00003 -0.00003 2.04880 R14 2.61927 0.00051 0.00000 -0.00006 -0.00006 2.61921 R15 2.05273 0.00001 0.00000 0.00004 0.00004 2.05278 R16 2.04883 -0.00005 0.00000 -0.00003 -0.00003 2.04880 A1 2.12945 -0.00017 0.00000 0.00061 0.00061 2.13005 A2 2.07065 0.00012 0.00000 0.00041 0.00041 2.07105 A3 2.05786 0.00005 0.00000 -0.00022 -0.00022 2.05763 A4 1.77929 0.00052 0.00000 0.00431 0.00430 1.78359 A5 2.09411 -0.00006 0.00000 0.00050 0.00049 2.09460 A6 2.10705 -0.00004 0.00000 -0.00087 -0.00087 2.10618 A7 1.82031 -0.00001 0.00000 0.00324 0.00324 1.82355 A8 1.48333 -0.00023 0.00000 -0.00450 -0.00449 1.47884 A9 1.99954 -0.00003 0.00000 -0.00127 -0.00127 1.99828 A10 1.77929 0.00052 0.00000 0.00431 0.00430 1.78359 A11 2.09411 -0.00006 0.00000 0.00050 0.00049 2.09460 A12 2.10705 -0.00004 0.00000 -0.00087 -0.00087 2.10618 A13 1.82031 -0.00001 0.00000 0.00324 0.00324 1.82355 A14 1.48333 -0.00023 0.00000 -0.00450 -0.00449 1.47884 A15 1.99954 -0.00003 0.00000 -0.00127 -0.00127 1.99828 A16 2.12945 -0.00017 0.00000 0.00061 0.00061 2.13005 A17 2.05786 0.00005 0.00000 -0.00022 -0.00022 2.05763 A18 2.07065 0.00012 0.00000 0.00041 0.00041 2.07105 A19 1.58274 0.00018 0.00000 0.00177 0.00177 1.58451 A20 1.59129 0.00018 0.00000 0.00188 0.00188 1.59317 A21 1.90493 -0.00009 0.00000 -0.00032 -0.00032 1.90461 A22 2.01035 0.00000 0.00000 -0.00031 -0.00031 2.01004 A23 2.09467 -0.00006 0.00000 -0.00074 -0.00075 2.09393 A24 2.09584 -0.00004 0.00000 -0.00033 -0.00033 2.09551 A25 1.90493 -0.00009 0.00000 -0.00032 -0.00032 1.90461 A26 1.58274 0.00018 0.00000 0.00177 0.00177 1.58451 A27 1.59129 0.00018 0.00000 0.00188 0.00188 1.59317 A28 2.09467 -0.00006 0.00000 -0.00074 -0.00075 2.09393 A29 2.09584 -0.00004 0.00000 -0.00033 -0.00033 2.09551 A30 2.01035 0.00000 0.00000 -0.00031 -0.00031 2.01004 D1 -1.01508 0.00022 0.00000 0.00369 0.00370 -1.01138 D2 -3.01213 -0.00012 0.00000 -0.00377 -0.00377 -3.01590 D3 0.57759 0.00025 0.00000 0.00075 0.00075 0.57835 D4 1.88193 0.00021 0.00000 0.00745 0.00745 1.88938 D5 -0.11512 -0.00013 0.00000 -0.00002 -0.00002 -0.11514 D6 -2.80858 0.00024 0.00000 0.00451 0.00451 -2.80407 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.89872 0.00000 0.00000 0.00381 0.00381 2.90253 D9 -2.89872 0.00000 0.00000 -0.00381 -0.00381 -2.90253 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.00102 -0.00009 0.00000 -0.00343 -0.00343 2.99758 D12 -1.27142 -0.00008 0.00000 -0.00364 -0.00365 -1.27507 D13 0.86724 -0.00007 0.00000 -0.00328 -0.00329 0.86395 D14 -1.09135 0.00008 0.00000 0.00057 0.00058 -1.09078 D15 0.91940 0.00009 0.00000 0.00036 0.00036 0.91976 D16 3.05805 0.00009 0.00000 0.00072 0.00073 3.05877 D17 0.90005 -0.00001 0.00000 -0.00176 -0.00176 0.89829 D18 2.91081 0.00000 0.00000 -0.00198 -0.00198 2.90883 D19 -1.23373 0.00000 0.00000 -0.00162 -0.00161 -1.23534 D20 1.01508 -0.00022 0.00000 -0.00369 -0.00370 1.01138 D21 -1.88193 -0.00021 0.00000 -0.00745 -0.00745 -1.88938 D22 3.01213 0.00012 0.00000 0.00377 0.00377 3.01590 D23 0.11512 0.00013 0.00000 0.00002 0.00002 0.11514 D24 -0.57759 -0.00025 0.00000 -0.00075 -0.00075 -0.57835 D25 2.80858 -0.00024 0.00000 -0.00451 -0.00451 2.80407 D26 -0.86724 0.00007 0.00000 0.00328 0.00329 -0.86395 D27 -3.00102 0.00009 0.00000 0.00343 0.00343 -2.99758 D28 1.27142 0.00008 0.00000 0.00364 0.00365 1.27507 D29 -3.05805 -0.00009 0.00000 -0.00072 -0.00073 -3.05877 D30 1.09135 -0.00008 0.00000 -0.00057 -0.00058 1.09078 D31 -0.91940 -0.00009 0.00000 -0.00036 -0.00036 -0.91976 D32 1.23373 0.00000 0.00000 0.00162 0.00161 1.23534 D33 -0.90005 0.00001 0.00000 0.00176 0.00176 -0.89829 D34 -2.91081 0.00000 0.00000 0.00198 0.00198 -2.90883 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.78765 0.00013 0.00000 0.00163 0.00163 1.78929 D37 -1.79894 -0.00014 0.00000 -0.00198 -0.00198 -1.80091 D38 -1.78765 -0.00013 0.00000 -0.00163 -0.00163 -1.78929 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.69659 -0.00027 0.00000 -0.00361 -0.00361 2.69298 D41 1.79894 0.00014 0.00000 0.00198 0.00198 1.80091 D42 -2.69659 0.00027 0.00000 0.00361 0.00361 -2.69298 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000696 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.018506 0.001800 NO RMS Displacement 0.005174 0.001200 NO Predicted change in Energy=-1.309768D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.252727 -1.335816 0.703562 2 6 0 -0.504329 -0.440722 1.437331 3 6 0 -0.504329 -0.440722 -1.437331 4 6 0 0.252727 -1.335816 -0.703562 5 1 0 1.030684 -1.902667 1.213081 6 1 0 1.030684 -1.902667 -1.213081 7 6 0 0.266259 1.562491 0.693012 8 1 0 -0.517894 2.082674 1.235713 9 1 0 1.195773 1.434242 1.236153 10 6 0 0.266259 1.562491 -0.693012 11 1 0 -0.517894 2.082674 -1.235713 12 1 0 1.195773 1.434242 -1.236153 13 1 0 -0.391862 -0.390920 -2.517657 14 1 0 -0.391862 -0.390920 2.517657 15 1 0 -1.463719 -0.095647 -1.068966 16 1 0 -1.463719 -0.095647 1.068966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383019 0.000000 3 C 2.440851 2.874663 0.000000 4 C 1.407125 2.440851 1.383019 0.000000 5 H 1.089104 2.131627 3.393852 2.144775 0.000000 6 H 2.144775 3.393852 2.131627 1.089104 2.426162 7 C 2.898357 2.271713 3.024076 3.217264 3.586382 8 H 3.544448 2.531474 3.675987 4.005086 4.275693 9 H 2.974257 2.538959 3.681488 3.510705 3.341070 10 C 3.217264 3.024076 2.271713 2.898357 4.028009 11 H 4.005086 3.675987 2.531474 3.544448 4.927233 12 H 3.510705 3.681488 2.538959 2.974257 4.142579 13 H 3.418271 3.956900 1.087305 2.144589 4.269358 14 H 2.144589 1.087305 3.956900 3.418271 2.451720 15 H 2.761532 2.705740 1.084066 2.148889 3.833419 16 H 2.148889 1.084066 2.705740 2.761532 3.083527 6 7 8 9 10 6 H 0.000000 7 C 4.028009 0.000000 8 H 4.927233 1.086282 0.000000 9 H 4.142579 1.084180 1.832244 0.000000 10 C 3.586382 1.386025 2.146035 2.145256 0.000000 11 H 4.275693 2.146035 2.471426 3.076888 1.086282 12 H 3.341070 2.145256 3.076888 2.472306 1.084180 13 H 2.451720 3.815408 4.496925 4.465746 2.752865 14 H 4.269358 2.752865 2.788894 2.737527 3.815408 15 H 3.083527 2.974359 3.309261 3.837581 2.425610 16 H 3.833419 2.425610 2.380645 3.072687 2.974359 11 12 13 14 15 11 H 0.000000 12 H 1.832244 0.000000 13 H 2.788894 2.737527 0.000000 14 H 4.496925 4.465746 5.035314 0.000000 15 H 2.380645 3.072687 1.826135 3.754987 0.000000 16 H 3.309261 3.837581 3.754987 1.826135 2.137931 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261498 -1.327801 0.703562 2 6 0 -0.499729 -0.436252 1.437331 3 6 0 -0.499729 -0.436252 -1.437331 4 6 0 0.261498 -1.327801 -0.703562 5 1 0 1.042093 -1.891013 1.213081 6 1 0 1.042093 -1.891013 -1.213081 7 6 0 0.261498 1.570538 0.693012 8 1 0 -0.525075 2.087054 1.235713 9 1 0 1.191600 1.446630 1.236153 10 6 0 0.261498 1.570538 -0.693012 11 1 0 -0.525075 2.087054 -1.235713 12 1 0 1.191600 1.446630 -1.236153 13 1 0 -0.387496 -0.385925 -2.517657 14 1 0 -0.387496 -0.385925 2.517657 15 1 0 -1.460719 -0.095659 -1.068966 16 1 0 -1.460719 -0.095659 1.068966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3388926 3.4609365 2.2568436 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0064650637 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.62D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_631g_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000096 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543896869 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035120 -0.000081860 -0.000051450 2 6 0.000038634 0.000048306 -0.000018671 3 6 0.000038634 0.000048306 0.000018671 4 6 0.000035120 -0.000081860 0.000051450 5 1 -0.000034320 -0.000028411 0.000013540 6 1 -0.000034320 -0.000028411 -0.000013540 7 6 -0.000057539 -0.000001596 0.000036261 8 1 0.000016056 0.000022982 0.000007018 9 1 0.000006656 0.000027244 -0.000012786 10 6 -0.000057539 -0.000001596 -0.000036261 11 1 0.000016056 0.000022982 -0.000007018 12 1 0.000006656 0.000027244 0.000012786 13 1 -0.000016202 0.000019645 -0.000002821 14 1 -0.000016202 0.000019645 0.000002821 15 1 0.000011596 -0.000006311 -0.000009514 16 1 0.000011596 -0.000006311 0.000009514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081860 RMS 0.000031793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128445 RMS 0.000031577 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03908 0.00172 0.00571 0.01306 0.01483 Eigenvalues --- 0.01769 0.01982 0.02478 0.03078 0.03222 Eigenvalues --- 0.03263 0.03422 0.04016 0.04771 0.05273 Eigenvalues --- 0.05325 0.05389 0.05543 0.05913 0.06154 Eigenvalues --- 0.06456 0.07248 0.07606 0.11865 0.12106 Eigenvalues --- 0.13219 0.16271 0.17299 0.32755 0.32774 Eigenvalues --- 0.32824 0.32975 0.33012 0.33097 0.33432 Eigenvalues --- 0.33509 0.33719 0.33738 0.38123 0.46474 Eigenvalues --- 0.46853 0.51868 Eigenvectors required to have negative eigenvalues: R8 R4 D40 D42 D3 1 0.57222 0.57222 0.20141 -0.20141 -0.17214 D24 D25 D6 A14 A8 1 0.17214 0.14094 -0.14094 -0.11646 -0.11646 RFO step: Lambda0=1.471797110D-08 Lambda=-1.03472497D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00105586 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 1.67D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61353 0.00007 0.00000 0.00008 0.00008 2.61361 R2 2.65908 -0.00004 0.00000 0.00005 0.00005 2.65913 R3 2.05811 0.00000 0.00000 -0.00002 -0.00002 2.05809 R4 4.29292 0.00003 0.00000 0.00095 0.00095 4.29387 R5 2.05471 0.00000 0.00000 0.00001 0.00001 2.05471 R6 2.04859 -0.00002 0.00000 -0.00006 -0.00006 2.04853 R7 2.61353 0.00007 0.00000 0.00008 0.00008 2.61361 R8 4.29292 0.00003 0.00000 0.00095 0.00095 4.29387 R9 2.05471 0.00000 0.00000 0.00001 0.00001 2.05471 R10 2.04859 -0.00002 0.00000 -0.00006 -0.00006 2.04853 R11 2.05811 0.00000 0.00000 -0.00002 -0.00002 2.05809 R12 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R13 2.04880 0.00000 0.00000 0.00001 0.00001 2.04881 R14 2.61921 0.00002 0.00000 -0.00004 -0.00004 2.61917 R15 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R16 2.04880 0.00000 0.00000 0.00001 0.00001 2.04881 A1 2.13005 -0.00005 0.00000 -0.00007 -0.00007 2.12998 A2 2.07105 0.00002 0.00000 0.00005 0.00005 2.07110 A3 2.05763 0.00003 0.00000 0.00021 0.00021 2.05785 A4 1.78359 0.00013 0.00000 0.00123 0.00123 1.78482 A5 2.09460 -0.00002 0.00000 0.00017 0.00017 2.09477 A6 2.10618 0.00000 0.00000 -0.00016 -0.00016 2.10602 A7 1.82355 -0.00003 0.00000 0.00007 0.00007 1.82361 A8 1.47884 -0.00007 0.00000 -0.00107 -0.00107 1.47777 A9 1.99828 0.00000 0.00000 -0.00020 -0.00020 1.99808 A10 1.78359 0.00013 0.00000 0.00123 0.00123 1.78482 A11 2.09460 -0.00002 0.00000 0.00017 0.00017 2.09477 A12 2.10618 0.00000 0.00000 -0.00016 -0.00016 2.10602 A13 1.82355 -0.00003 0.00000 0.00007 0.00007 1.82361 A14 1.47884 -0.00007 0.00000 -0.00107 -0.00107 1.47777 A15 1.99828 0.00000 0.00000 -0.00020 -0.00020 1.99808 A16 2.13005 -0.00005 0.00000 -0.00007 -0.00007 2.12998 A17 2.05763 0.00003 0.00000 0.00021 0.00021 2.05785 A18 2.07105 0.00002 0.00000 0.00005 0.00005 2.07110 A19 1.58451 0.00002 0.00000 0.00011 0.00011 1.58462 A20 1.59317 0.00003 0.00000 0.00033 0.00033 1.59349 A21 1.90461 -0.00003 0.00000 -0.00009 -0.00009 1.90451 A22 2.01004 0.00000 0.00000 -0.00008 -0.00008 2.00996 A23 2.09393 0.00000 0.00000 0.00014 0.00014 2.09407 A24 2.09551 -0.00001 0.00000 -0.00021 -0.00021 2.09530 A25 1.90461 -0.00003 0.00000 -0.00009 -0.00009 1.90451 A26 1.58451 0.00002 0.00000 0.00011 0.00011 1.58462 A27 1.59317 0.00003 0.00000 0.00033 0.00033 1.59349 A28 2.09393 0.00000 0.00000 0.00014 0.00014 2.09407 A29 2.09551 -0.00001 0.00000 -0.00021 -0.00021 2.09530 A30 2.01004 0.00000 0.00000 -0.00008 -0.00008 2.00996 D1 -1.01138 0.00005 0.00000 0.00090 0.00091 -1.01047 D2 -3.01590 0.00000 0.00000 -0.00017 -0.00017 -3.01607 D3 0.57835 0.00004 0.00000 0.00034 0.00034 0.57869 D4 1.88938 0.00004 0.00000 0.00191 0.00191 1.89129 D5 -0.11514 0.00000 0.00000 0.00083 0.00083 -0.11431 D6 -2.80407 0.00003 0.00000 0.00134 0.00134 -2.80273 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.90253 0.00000 0.00000 0.00097 0.00097 2.90350 D9 -2.90253 0.00000 0.00000 -0.00097 -0.00097 -2.90350 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.99758 -0.00001 0.00000 -0.00047 -0.00047 2.99711 D12 -1.27507 -0.00001 0.00000 -0.00054 -0.00054 -1.27560 D13 0.86395 -0.00001 0.00000 -0.00065 -0.00065 0.86330 D14 -1.09078 0.00002 0.00000 0.00033 0.00033 -1.09045 D15 0.91976 0.00002 0.00000 0.00027 0.00027 0.92003 D16 3.05877 0.00002 0.00000 0.00015 0.00015 3.05893 D17 0.89829 0.00000 0.00000 -0.00013 -0.00013 0.89816 D18 2.90883 0.00000 0.00000 -0.00019 -0.00019 2.90864 D19 -1.23534 0.00000 0.00000 -0.00030 -0.00030 -1.23565 D20 1.01138 -0.00005 0.00000 -0.00090 -0.00091 1.01047 D21 -1.88938 -0.00004 0.00000 -0.00191 -0.00191 -1.89129 D22 3.01590 0.00000 0.00000 0.00017 0.00017 3.01607 D23 0.11514 0.00000 0.00000 -0.00083 -0.00083 0.11431 D24 -0.57835 -0.00004 0.00000 -0.00034 -0.00034 -0.57869 D25 2.80407 -0.00003 0.00000 -0.00134 -0.00134 2.80273 D26 -0.86395 0.00001 0.00000 0.00065 0.00065 -0.86330 D27 -2.99758 0.00001 0.00000 0.00047 0.00047 -2.99711 D28 1.27507 0.00001 0.00000 0.00054 0.00054 1.27560 D29 -3.05877 -0.00002 0.00000 -0.00015 -0.00015 -3.05893 D30 1.09078 -0.00002 0.00000 -0.00033 -0.00033 1.09045 D31 -0.91976 -0.00002 0.00000 -0.00027 -0.00027 -0.92003 D32 1.23534 0.00000 0.00000 0.00030 0.00030 1.23565 D33 -0.89829 0.00000 0.00000 0.00013 0.00013 -0.89816 D34 -2.90883 0.00000 0.00000 0.00019 0.00019 -2.90864 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.78929 0.00001 0.00000 0.00014 0.00014 1.78943 D37 -1.80091 -0.00001 0.00000 -0.00024 -0.00024 -1.80116 D38 -1.78929 -0.00001 0.00000 -0.00014 -0.00014 -1.78943 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.69298 -0.00002 0.00000 -0.00039 -0.00039 2.69260 D41 1.80091 0.00001 0.00000 0.00024 0.00024 1.80116 D42 -2.69298 0.00002 0.00000 0.00039 0.00039 -2.69260 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004249 0.001800 NO RMS Displacement 0.001056 0.001200 YES Predicted change in Energy=-5.100121D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.252764 -1.336690 0.703575 2 6 0 -0.503554 -0.440862 1.437287 3 6 0 -0.503554 -0.440862 -1.437287 4 6 0 0.252764 -1.336690 -0.703575 5 1 0 1.029569 -1.904915 1.213295 6 1 0 1.029569 -1.904915 -1.213295 7 6 0 0.265845 1.563391 0.693003 8 1 0 -0.518529 2.083102 1.235837 9 1 0 1.195595 1.435995 1.235949 10 6 0 0.265845 1.563391 -0.693003 11 1 0 -0.518529 2.083102 -1.235837 12 1 0 1.195595 1.435995 -1.235949 13 1 0 -0.391333 -0.391080 -2.517642 14 1 0 -0.391333 -0.391080 2.517642 15 1 0 -1.462719 -0.095304 -1.068880 16 1 0 -1.462719 -0.095304 1.068880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383061 0.000000 3 C 2.440863 2.874574 0.000000 4 C 1.407150 2.440863 1.383061 0.000000 5 H 1.089092 2.131688 3.394040 2.144924 0.000000 6 H 2.144924 3.394040 2.131688 1.089092 2.426590 7 C 2.900130 2.272216 3.024424 3.218862 3.589307 8 H 3.545867 2.532035 3.676440 4.006393 4.278013 9 H 2.976597 2.539732 3.681832 3.512615 3.345109 10 C 3.218862 3.024424 2.272216 2.900130 4.030682 11 H 4.006393 3.676440 2.532035 3.545867 4.929416 12 H 3.512615 3.681832 2.539732 2.976597 4.145846 13 H 3.418373 3.956834 1.087308 2.144732 4.269725 14 H 2.144732 1.087308 3.956834 3.418373 2.451934 15 H 2.761433 2.705601 1.084035 2.148806 3.833342 16 H 2.148806 1.084035 2.705601 2.761433 3.083350 6 7 8 9 10 6 H 0.000000 7 C 4.030682 0.000000 8 H 4.929416 1.086283 0.000000 9 H 4.145846 1.084184 1.832203 0.000000 10 C 3.589307 1.386006 2.146105 2.145115 0.000000 11 H 4.278013 2.146105 2.471674 3.076799 1.086283 12 H 3.345109 2.145115 3.076799 2.471897 1.084184 13 H 2.451934 3.815768 4.497373 4.466093 2.753389 14 H 4.269725 2.753389 2.789405 2.738482 3.815768 15 H 3.083350 2.973791 3.308877 3.837153 2.424971 16 H 3.833342 2.424971 2.380089 3.072364 2.973791 11 12 13 14 15 11 H 0.000000 12 H 1.832203 0.000000 13 H 2.789405 2.738482 0.000000 14 H 4.497373 4.466093 5.035284 0.000000 15 H 2.380089 3.072364 1.825996 3.754795 0.000000 16 H 3.308877 3.837153 3.754795 1.825996 2.137759 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261242 -1.328692 0.703575 2 6 0 -0.499109 -0.436285 1.437287 3 6 0 -0.499109 -0.436285 -1.437287 4 6 0 0.261242 -1.328692 -0.703575 5 1 0 1.040603 -1.893407 1.213295 6 1 0 1.040603 -1.893407 -1.213295 7 6 0 0.261242 1.571419 0.693003 8 1 0 -0.525468 2.087587 1.235837 9 1 0 1.191557 1.448218 1.235949 10 6 0 0.261242 1.571419 -0.693003 11 1 0 -0.525468 2.087587 -1.235837 12 1 0 1.191557 1.448218 -1.235949 13 1 0 -0.387114 -0.385997 -2.517642 14 1 0 -0.387114 -0.385997 2.517642 15 1 0 -1.459823 -0.095057 -1.068880 16 1 0 -1.459823 -0.095057 1.068880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3401824 3.4580236 2.2553131 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9782381885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.62D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_631g_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000015 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543897422 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004304 -0.000011085 0.000000456 2 6 0.000006995 0.000003876 -0.000007785 3 6 0.000006995 0.000003876 0.000007785 4 6 -0.000004304 -0.000011085 -0.000000456 5 1 -0.000000236 -0.000001237 0.000001447 6 1 -0.000000236 -0.000001237 -0.000001447 7 6 -0.000006067 0.000000895 0.000002162 8 1 -0.000000661 -0.000000395 0.000002481 9 1 0.000001843 -0.000002900 -0.000001196 10 6 -0.000006067 0.000000895 -0.000002162 11 1 -0.000000661 -0.000000395 -0.000002481 12 1 0.000001843 -0.000002900 0.000001196 13 1 0.000002423 0.000006282 -0.000000970 14 1 0.000002423 0.000006282 0.000000970 15 1 0.000000007 0.000004565 0.000004516 16 1 0.000000007 0.000004565 -0.000004516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011085 RMS 0.000004181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018490 RMS 0.000004397 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04138 0.00172 0.00571 0.01345 0.01483 Eigenvalues --- 0.01812 0.01982 0.02478 0.03120 0.03222 Eigenvalues --- 0.03293 0.03422 0.04041 0.04771 0.05243 Eigenvalues --- 0.05273 0.05389 0.05515 0.05838 0.06154 Eigenvalues --- 0.06473 0.07218 0.07606 0.11865 0.12102 Eigenvalues --- 0.13219 0.16055 0.17298 0.32759 0.32774 Eigenvalues --- 0.32826 0.32975 0.33012 0.33098 0.33432 Eigenvalues --- 0.33512 0.33719 0.33750 0.38138 0.46462 Eigenvalues --- 0.46852 0.51863 Eigenvectors required to have negative eigenvalues: R8 R4 D42 D40 D24 1 -0.57124 -0.57124 0.20090 -0.20090 -0.17315 D3 D6 D25 R14 A8 1 0.17315 0.14915 -0.14915 0.11708 0.11453 RFO step: Lambda0=1.012466225D-09 Lambda=-1.63082995D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010442 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.56D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61361 0.00000 0.00000 -0.00001 -0.00001 2.61360 R2 2.65913 0.00000 0.00000 0.00002 0.00002 2.65915 R3 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R4 4.29387 -0.00001 0.00000 0.00003 0.00003 4.29390 R5 2.05471 0.00000 0.00000 0.00000 0.00000 2.05472 R6 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R7 2.61361 0.00000 0.00000 -0.00001 -0.00001 2.61360 R8 4.29387 -0.00001 0.00000 0.00003 0.00003 4.29390 R9 2.05471 0.00000 0.00000 0.00000 0.00000 2.05472 R10 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R11 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R12 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R13 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R14 2.61917 0.00000 0.00000 -0.00002 -0.00002 2.61915 R15 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R16 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 2.12998 -0.00001 0.00000 -0.00003 -0.00003 2.12995 A2 2.07110 0.00000 0.00000 0.00001 0.00001 2.07112 A3 2.05785 0.00000 0.00000 0.00002 0.00002 2.05787 A4 1.78482 0.00002 0.00000 0.00015 0.00015 1.78497 A5 2.09477 0.00000 0.00000 0.00004 0.00004 2.09481 A6 2.10602 0.00000 0.00000 -0.00002 -0.00002 2.10601 A7 1.82361 -0.00001 0.00000 -0.00011 -0.00011 1.82350 A8 1.47777 -0.00001 0.00000 -0.00015 -0.00015 1.47763 A9 1.99808 0.00000 0.00000 0.00001 0.00001 1.99809 A10 1.78482 0.00002 0.00000 0.00015 0.00015 1.78497 A11 2.09477 0.00000 0.00000 0.00004 0.00004 2.09481 A12 2.10602 0.00000 0.00000 -0.00002 -0.00002 2.10601 A13 1.82361 -0.00001 0.00000 -0.00011 -0.00011 1.82350 A14 1.47777 -0.00001 0.00000 -0.00015 -0.00015 1.47763 A15 1.99808 0.00000 0.00000 0.00001 0.00001 1.99809 A16 2.12998 -0.00001 0.00000 -0.00003 -0.00003 2.12995 A17 2.05785 0.00000 0.00000 0.00002 0.00002 2.05787 A18 2.07110 0.00000 0.00000 0.00001 0.00001 2.07112 A19 1.58462 0.00000 0.00000 -0.00005 -0.00005 1.58456 A20 1.59349 0.00000 0.00000 -0.00002 -0.00002 1.59347 A21 1.90451 0.00000 0.00000 -0.00002 -0.00002 1.90450 A22 2.00996 0.00000 0.00000 0.00001 0.00001 2.00997 A23 2.09407 0.00000 0.00000 0.00005 0.00005 2.09412 A24 2.09530 0.00000 0.00000 -0.00002 -0.00002 2.09528 A25 1.90451 0.00000 0.00000 -0.00002 -0.00002 1.90450 A26 1.58462 0.00000 0.00000 -0.00005 -0.00005 1.58456 A27 1.59349 0.00000 0.00000 -0.00002 -0.00002 1.59347 A28 2.09407 0.00000 0.00000 0.00005 0.00005 2.09412 A29 2.09530 0.00000 0.00000 -0.00002 -0.00002 2.09528 A30 2.00996 0.00000 0.00000 0.00001 0.00001 2.00997 D1 -1.01047 0.00001 0.00000 0.00009 0.00009 -1.01038 D2 -3.01607 0.00000 0.00000 0.00010 0.00010 -3.01597 D3 0.57869 0.00000 0.00000 0.00001 0.00001 0.57870 D4 1.89129 0.00000 0.00000 0.00010 0.00010 1.89139 D5 -0.11431 0.00000 0.00000 0.00010 0.00010 -0.11420 D6 -2.80273 0.00000 0.00000 0.00001 0.00001 -2.80272 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.90350 0.00000 0.00000 0.00000 0.00000 2.90350 D9 -2.90350 0.00000 0.00000 0.00000 0.00000 -2.90350 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.99711 0.00000 0.00000 -0.00002 -0.00002 2.99708 D12 -1.27560 0.00000 0.00000 -0.00001 -0.00001 -1.27562 D13 0.86330 0.00000 0.00000 -0.00005 -0.00005 0.86325 D14 -1.09045 0.00000 0.00000 0.00004 0.00004 -1.09040 D15 0.92003 0.00000 0.00000 0.00005 0.00005 0.92008 D16 3.05893 0.00000 0.00000 0.00002 0.00002 3.05894 D17 0.89816 0.00000 0.00000 0.00002 0.00002 0.89818 D18 2.90864 0.00000 0.00000 0.00003 0.00003 2.90867 D19 -1.23565 0.00000 0.00000 -0.00001 -0.00001 -1.23565 D20 1.01047 -0.00001 0.00000 -0.00009 -0.00009 1.01038 D21 -1.89129 0.00000 0.00000 -0.00010 -0.00010 -1.89139 D22 3.01607 0.00000 0.00000 -0.00010 -0.00010 3.01597 D23 0.11431 0.00000 0.00000 -0.00010 -0.00010 0.11420 D24 -0.57869 0.00000 0.00000 -0.00001 -0.00001 -0.57870 D25 2.80273 0.00000 0.00000 -0.00001 -0.00001 2.80272 D26 -0.86330 0.00000 0.00000 0.00005 0.00005 -0.86325 D27 -2.99711 0.00000 0.00000 0.00002 0.00002 -2.99708 D28 1.27560 0.00000 0.00000 0.00001 0.00001 1.27562 D29 -3.05893 0.00000 0.00000 -0.00002 -0.00002 -3.05894 D30 1.09045 0.00000 0.00000 -0.00004 -0.00004 1.09040 D31 -0.92003 0.00000 0.00000 -0.00005 -0.00005 -0.92008 D32 1.23565 0.00000 0.00000 0.00001 0.00001 1.23565 D33 -0.89816 0.00000 0.00000 -0.00002 -0.00002 -0.89818 D34 -2.90864 0.00000 0.00000 -0.00003 -0.00003 -2.90867 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.78943 0.00000 0.00000 -0.00006 -0.00006 1.78937 D37 -1.80116 0.00000 0.00000 0.00005 0.00005 -1.80111 D38 -1.78943 0.00000 0.00000 0.00006 0.00006 -1.78937 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.69260 0.00000 0.00000 0.00010 0.00010 2.69270 D41 1.80116 0.00000 0.00000 -0.00005 -0.00005 1.80111 D42 -2.69260 0.00000 0.00000 -0.00010 -0.00010 -2.69270 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000356 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-7.647926D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4072 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2722 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0873 -DE/DX = 0.0 ! ! R6 R(2,16) 1.084 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3831 -DE/DX = 0.0 ! ! R8 R(3,10) 2.2722 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0873 -DE/DX = 0.0 ! ! R10 R(3,15) 1.084 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0891 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0863 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0842 -DE/DX = 0.0 ! ! R14 R(7,10) 1.386 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0863 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,4) 122.0391 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6655 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.906 -DE/DX = 0.0 ! ! A4 A(1,2,7) 102.2626 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.0213 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6662 -DE/DX = 0.0 ! ! A7 A(7,2,14) 104.4853 -DE/DX = 0.0 ! ! A8 A(7,2,16) 84.6701 -DE/DX = 0.0 ! ! A9 A(14,2,16) 114.4816 -DE/DX = 0.0 ! ! A10 A(4,3,10) 102.2626 -DE/DX = 0.0 ! ! A11 A(4,3,13) 120.0213 -DE/DX = 0.0 ! ! A12 A(4,3,15) 120.6662 -DE/DX = 0.0 ! ! A13 A(10,3,13) 104.4853 -DE/DX = 0.0 ! ! A14 A(10,3,15) 84.6701 -DE/DX = 0.0 ! ! A15 A(13,3,15) 114.4816 -DE/DX = 0.0 ! ! A16 A(1,4,3) 122.0391 -DE/DX = 0.0 ! ! A17 A(1,4,6) 117.906 -DE/DX = 0.0 ! ! A18 A(3,4,6) 118.6655 -DE/DX = 0.0 ! ! A19 A(2,7,8) 90.7919 -DE/DX = 0.0 ! ! A20 A(2,7,9) 91.3004 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.1207 -DE/DX = 0.0 ! ! A22 A(8,7,9) 115.1623 -DE/DX = 0.0 ! ! A23 A(8,7,10) 119.9813 -DE/DX = 0.0 ! ! A24 A(9,7,10) 120.0521 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.1207 -DE/DX = 0.0 ! ! A26 A(3,10,11) 90.7919 -DE/DX = 0.0 ! ! A27 A(3,10,12) 91.3004 -DE/DX = 0.0 ! ! A28 A(7,10,11) 119.9813 -DE/DX = 0.0 ! ! A29 A(7,10,12) 120.0521 -DE/DX = 0.0 ! ! A30 A(11,10,12) 115.1623 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.8959 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -172.808 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.1564 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 108.3629 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -6.5492 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -160.5847 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.3584 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.3584 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 171.7216 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -73.0868 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 49.4632 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -62.478 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 52.7137 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 175.2637 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 51.461 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) 166.6527 -DE/DX = 0.0 ! ! D19 D(16,2,7,10) -70.7973 -DE/DX = 0.0 ! ! D20 D(10,3,4,1) 57.8959 -DE/DX = 0.0 ! ! D21 D(10,3,4,6) -108.3629 -DE/DX = 0.0 ! ! D22 D(13,3,4,1) 172.808 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) 6.5492 -DE/DX = 0.0 ! ! D24 D(15,3,4,1) -33.1564 -DE/DX = 0.0 ! ! D25 D(15,3,4,6) 160.5847 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -49.4632 -DE/DX = 0.0 ! ! D27 D(4,3,10,11) -171.7216 -DE/DX = 0.0 ! ! D28 D(4,3,10,12) 73.0868 -DE/DX = 0.0 ! ! D29 D(13,3,10,7) -175.2637 -DE/DX = 0.0 ! ! D30 D(13,3,10,11) 62.478 -DE/DX = 0.0 ! ! D31 D(13,3,10,12) -52.7137 -DE/DX = 0.0 ! ! D32 D(15,3,10,7) 70.7973 -DE/DX = 0.0 ! ! D33 D(15,3,10,11) -51.461 -DE/DX = 0.0 ! ! D34 D(15,3,10,12) -166.6527 -DE/DX = 0.0 ! ! D35 D(2,7,10,3) 0.0 -DE/DX = 0.0 ! ! D36 D(2,7,10,11) 102.5267 -DE/DX = 0.0 ! ! D37 D(2,7,10,12) -103.1988 -DE/DX = 0.0 ! ! D38 D(8,7,10,3) -102.5267 -DE/DX = 0.0 ! ! D39 D(8,7,10,11) 0.0 -DE/DX = 0.0 ! ! D40 D(8,7,10,12) 154.2745 -DE/DX = 0.0 ! ! D41 D(9,7,10,3) 103.1988 -DE/DX = 0.0 ! ! D42 D(9,7,10,11) -154.2745 -DE/DX = 0.0 ! ! D43 D(9,7,10,12) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.252764 -1.336690 0.703575 2 6 0 -0.503554 -0.440862 1.437287 3 6 0 -0.503554 -0.440862 -1.437287 4 6 0 0.252764 -1.336690 -0.703575 5 1 0 1.029569 -1.904915 1.213295 6 1 0 1.029569 -1.904915 -1.213295 7 6 0 0.265845 1.563391 0.693003 8 1 0 -0.518529 2.083102 1.235837 9 1 0 1.195595 1.435995 1.235949 10 6 0 0.265845 1.563391 -0.693003 11 1 0 -0.518529 2.083102 -1.235837 12 1 0 1.195595 1.435995 -1.235949 13 1 0 -0.391333 -0.391080 -2.517642 14 1 0 -0.391333 -0.391080 2.517642 15 1 0 -1.462719 -0.095304 -1.068880 16 1 0 -1.462719 -0.095304 1.068880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383061 0.000000 3 C 2.440863 2.874574 0.000000 4 C 1.407150 2.440863 1.383061 0.000000 5 H 1.089092 2.131688 3.394040 2.144924 0.000000 6 H 2.144924 3.394040 2.131688 1.089092 2.426590 7 C 2.900130 2.272216 3.024424 3.218862 3.589307 8 H 3.545867 2.532035 3.676440 4.006393 4.278013 9 H 2.976597 2.539732 3.681832 3.512615 3.345109 10 C 3.218862 3.024424 2.272216 2.900130 4.030682 11 H 4.006393 3.676440 2.532035 3.545867 4.929416 12 H 3.512615 3.681832 2.539732 2.976597 4.145846 13 H 3.418373 3.956834 1.087308 2.144732 4.269725 14 H 2.144732 1.087308 3.956834 3.418373 2.451934 15 H 2.761433 2.705601 1.084035 2.148806 3.833342 16 H 2.148806 1.084035 2.705601 2.761433 3.083350 6 7 8 9 10 6 H 0.000000 7 C 4.030682 0.000000 8 H 4.929416 1.086283 0.000000 9 H 4.145846 1.084184 1.832203 0.000000 10 C 3.589307 1.386006 2.146105 2.145115 0.000000 11 H 4.278013 2.146105 2.471674 3.076799 1.086283 12 H 3.345109 2.145115 3.076799 2.471897 1.084184 13 H 2.451934 3.815768 4.497373 4.466093 2.753389 14 H 4.269725 2.753389 2.789405 2.738482 3.815768 15 H 3.083350 2.973791 3.308877 3.837153 2.424971 16 H 3.833342 2.424971 2.380089 3.072364 2.973791 11 12 13 14 15 11 H 0.000000 12 H 1.832203 0.000000 13 H 2.789405 2.738482 0.000000 14 H 4.497373 4.466093 5.035284 0.000000 15 H 2.380089 3.072364 1.825996 3.754795 0.000000 16 H 3.308877 3.837153 3.754795 1.825996 2.137759 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261242 -1.328692 0.703575 2 6 0 -0.499109 -0.436285 1.437287 3 6 0 -0.499109 -0.436285 -1.437287 4 6 0 0.261242 -1.328692 -0.703575 5 1 0 1.040603 -1.893407 1.213295 6 1 0 1.040603 -1.893407 -1.213295 7 6 0 0.261242 1.571419 0.693003 8 1 0 -0.525468 2.087587 1.235837 9 1 0 1.191557 1.448218 1.235949 10 6 0 0.261242 1.571419 -0.693003 11 1 0 -0.525468 2.087587 -1.235837 12 1 0 1.191557 1.448218 -1.235949 13 1 0 -0.387114 -0.385997 -2.517642 14 1 0 -0.387114 -0.385997 2.517642 15 1 0 -1.459823 -0.095057 -1.068880 16 1 0 -1.459823 -0.095057 1.068880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3401824 3.4580236 2.2553131 ********************************************************************** 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 -0.71080 -0.61715 Alpha occ. eigenvalues -- -0.57582 -0.51484 -0.48497 -0.45843 -0.42156 Alpha occ. eigenvalues -- -0.40125 -0.39988 -0.36126 -0.35002 -0.33747 Alpha occ. eigenvalues -- -0.33508 -0.22108 -0.21895 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09611 0.10979 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20356 Alpha virt. eigenvalues -- 0.20554 0.23970 0.24998 0.29348 0.32425 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46598 0.50501 0.52395 Alpha virt. eigenvalues -- 0.55562 0.57716 0.58424 0.61580 0.62708 Alpha virt. eigenvalues -- 0.64310 0.65790 0.67240 0.67546 0.73025 Alpha virt. eigenvalues -- 0.74529 0.82096 0.85459 0.86437 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89383 0.93857 0.95400 Alpha virt. eigenvalues -- 0.96128 0.98966 1.00746 1.05961 1.07020 Alpha virt. eigenvalues -- 1.11167 1.16089 1.23217 1.28852 1.38666 Alpha virt. eigenvalues -- 1.39801 1.49550 1.52969 1.60930 1.61224 Alpha virt. eigenvalues -- 1.73965 1.76515 1.82975 1.92155 1.93225 Alpha virt. eigenvalues -- 1.96098 1.97570 1.99297 2.03558 2.05345 Alpha virt. eigenvalues -- 2.09033 2.13047 2.19530 2.19766 2.25199 Alpha virt. eigenvalues -- 2.27788 2.27835 2.43193 2.52856 2.57668 Alpha virt. eigenvalues -- 2.60454 2.60928 2.67132 2.70068 2.87019 Alpha virt. eigenvalues -- 3.05011 4.12014 4.22894 4.27925 4.28736 Alpha virt. eigenvalues -- 4.43249 4.53694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789060 0.564515 -0.043050 0.546455 0.369500 -0.045297 2 C 0.564515 5.097605 -0.030608 -0.043050 -0.059617 0.006655 3 C -0.043050 -0.030608 5.097605 0.564515 0.006655 -0.059617 4 C 0.546455 -0.043050 0.564515 4.789060 -0.045297 0.369500 5 H 0.369500 -0.059617 0.006655 -0.045297 0.617463 -0.008009 6 H -0.045297 0.006655 -0.059617 0.369500 -0.008009 0.617463 7 C -0.013613 0.090628 -0.014183 -0.022218 0.000601 -0.000100 8 H 0.000309 -0.008620 0.000867 0.000523 -0.000044 0.000006 9 H -0.002516 -0.007010 0.000601 0.000449 0.000399 -0.000006 10 C -0.022218 -0.014183 0.090628 -0.013613 -0.000100 0.000601 11 H 0.000523 0.000867 -0.008620 0.000309 0.000006 -0.000044 12 H 0.000449 0.000601 -0.007010 -0.002516 -0.000006 0.000399 13 H 0.005468 0.000389 0.362270 -0.026899 -0.000159 -0.007314 14 H -0.026899 0.362270 0.000389 0.005468 -0.007314 -0.000159 15 H -0.013383 0.005833 0.370666 -0.029608 -0.000012 0.005451 16 H -0.029608 0.370666 0.005833 -0.013383 0.005451 -0.000012 7 8 9 10 11 12 1 C -0.013613 0.000309 -0.002516 -0.022218 0.000523 0.000449 2 C 0.090628 -0.008620 -0.007010 -0.014183 0.000867 0.000601 3 C -0.014183 0.000867 0.000601 0.090628 -0.008620 -0.007010 4 C -0.022218 0.000523 0.000449 -0.013613 0.000309 -0.002516 5 H 0.000601 -0.000044 0.000399 -0.000100 0.000006 -0.000006 6 H -0.000100 0.000006 -0.000006 0.000601 -0.000044 0.000399 7 C 5.022987 0.376822 0.382183 0.570278 -0.038179 -0.034306 8 H 0.376822 0.570628 -0.042361 -0.038179 -0.008120 0.004827 9 H 0.382183 -0.042361 0.553319 -0.034306 0.004827 -0.007938 10 C 0.570278 -0.038179 -0.034306 5.022987 0.376822 0.382183 11 H -0.038179 -0.008120 0.004827 0.376822 0.570628 -0.042361 12 H -0.034306 0.004827 -0.007938 0.382183 -0.042361 0.553319 13 H 0.000937 -0.000025 -0.000024 -0.004592 0.000387 -0.000780 14 H -0.004592 0.000387 -0.000780 0.000937 -0.000025 -0.000024 15 H -0.006328 0.000433 -0.000001 -0.013427 -0.002763 0.000917 16 H -0.013427 -0.002763 0.000917 -0.006328 0.000433 -0.000001 13 14 15 16 1 C 0.005468 -0.026899 -0.013383 -0.029608 2 C 0.000389 0.362270 0.005833 0.370666 3 C 0.362270 0.000389 0.370666 0.005833 4 C -0.026899 0.005468 -0.029608 -0.013383 5 H -0.000159 -0.007314 -0.000012 0.005451 6 H -0.007314 -0.000159 0.005451 -0.000012 7 C 0.000937 -0.004592 -0.006328 -0.013427 8 H -0.000025 0.000387 0.000433 -0.002763 9 H -0.000024 -0.000780 -0.000001 0.000917 10 C -0.004592 0.000937 -0.013427 -0.006328 11 H 0.000387 -0.000025 -0.002763 0.000433 12 H -0.000780 -0.000024 0.000917 -0.000001 13 H 0.573361 -0.000007 -0.043178 -0.000092 14 H -0.000007 0.573361 -0.000092 -0.043178 15 H -0.043178 -0.000092 0.564533 0.005129 16 H -0.000092 -0.043178 0.005129 0.564533 Mulliken charges: 1 1 C -0.079696 2 C -0.336941 3 C -0.336941 4 C -0.079696 5 H 0.120484 6 H 0.120484 7 C -0.297491 8 H 0.145311 9 H 0.152246 10 C -0.297491 11 H 0.145311 12 H 0.152246 13 H 0.140257 14 H 0.140257 15 H 0.155830 16 H 0.155830 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040787 2 C -0.040853 3 C -0.040853 4 C 0.040787 7 C 0.000066 10 C 0.000066 Electronic spatial extent (au): = 615.1953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0020 Y= 0.3943 Z= 0.0000 Tot= 0.3943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8122 YY= -40.5241 ZZ= -35.6282 XY= -2.6719 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8426 YY= -2.8693 ZZ= 2.0266 XY= -2.6719 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0931 YYY= -0.7552 ZZZ= 0.0000 XYY= 1.8103 XXY= 1.2684 XXZ= 0.0000 XZZ= 1.1872 YZZ= 1.0893 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.9596 YYYY= -427.5698 ZZZZ= -313.6226 XXXY= -5.8887 XXXZ= 0.0000 YYYX= -20.6729 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -83.4403 XXZZ= -72.1666 YYZZ= -122.0921 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.2226 N-N= 2.239782381885D+02 E-N=-9.900808101500D+02 KE= 2.321594245052D+02 Symmetry A' KE= 1.194687690566D+02 Symmetry A" KE= 1.126906554486D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RB3LYP|6-31G(d)|C6H10|AO2013|27-Nov -2015|0||# opt=(calcfc,ts) freq rb3lyp/6-31g(d) geom=connectivity||Tit le Card Required||0,1|C,0.2527635362,-1.3366899907,0.70357512|C,-0.503 5542889,-0.440862253,1.4372868959|C,-0.5035542889,-0.440862253,-1.4372 868959|C,0.2527635362,-1.3366899907,-0.70357512|H,1.029569429,-1.90491 54396,1.2132950512|H,1.029569429,-1.9049154396,-1.2132950512|C,0.26584 51822,1.563390926,0.6930030759|H,-0.5185285518,2.0831019842,1.23583706 34|H,1.1955950041,1.4359945776,1.2359486334|C,0.2658451822,1.563390926 ,-0.6930030759|H,-0.5185285518,2.0831019842,-1.2358370634|H,1.19559500 41,1.4359945776,-1.2359486334|H,-0.3913334676,-0.3910804975,-2.5176418 672|H,-0.3913334676,-0.3910804975,2.5176418672|H,-1.4627187411,-0.0953 042049,-1.0688795281|H,-1.4627187411,-0.0953042049,1.0688795281||Versi on=EM64W-G09RevD.01|State=1-A'|HF=-234.5438974|RMSD=2.683e-009|RMSF=4. 181e-006|Dipole=0.0014892,0.1551405,0.|Quadrupole=0.6085107,-2.1152586 ,1.5067479,-1.9988245,0.,0.|PG=CS [X(C6H10)]||@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 1 minutes 22.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 12:43:42 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=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_631g_dielsalders_partb_finalfinal.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2527635362,-1.3366899907,0.70357512 C,0,-0.5035542889,-0.440862253,1.4372868959 C,0,-0.5035542889,-0.440862253,-1.4372868959 C,0,0.2527635362,-1.3366899907,-0.70357512 H,0,1.029569429,-1.9049154396,1.2132950512 H,0,1.029569429,-1.9049154396,-1.2132950512 C,0,0.2658451822,1.563390926,0.6930030759 H,0,-0.5185285518,2.0831019842,1.2358370634 H,0,1.1955950041,1.4359945776,1.2359486334 C,0,0.2658451822,1.563390926,-0.6930030759 H,0,-0.5185285518,2.0831019842,-1.2358370634 H,0,1.1955950041,1.4359945776,-1.2359486334 H,0,-0.3913334676,-0.3910804975,-2.5176418672 H,0,-0.3913334676,-0.3910804975,2.5176418672 H,0,-1.4627187411,-0.0953042049,-1.0688795281 H,0,-1.4627187411,-0.0953042049,1.0688795281 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4072 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2722 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0873 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.084 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3831 calculate D2E/DX2 analytically ! ! R8 R(3,10) 2.2722 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0873 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.084 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0863 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0842 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.386 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.0863 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 122.0391 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.6655 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.906 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 102.2626 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.0213 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.6662 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 104.4853 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 84.6701 calculate D2E/DX2 analytically ! ! A9 A(14,2,16) 114.4816 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 102.2626 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 120.0213 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 120.6662 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 104.4853 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 84.6701 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 114.4816 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 122.0391 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 117.906 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 118.6655 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 90.7919 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 91.3004 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.1207 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 115.1623 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 119.9813 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 120.0521 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.1207 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 90.7919 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 91.3004 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 119.9813 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 120.0521 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 115.1623 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.8959 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -172.808 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.1564 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 108.3629 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -6.5492 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -160.5847 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 166.3584 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.3584 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 171.7216 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -73.0868 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 49.4632 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -62.478 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 52.7137 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 175.2637 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 51.461 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) 166.6527 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,10) -70.7973 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,1) 57.8959 calculate D2E/DX2 analytically ! ! D21 D(10,3,4,6) -108.3629 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,1) 172.808 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,6) 6.5492 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,1) -33.1564 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,6) 160.5847 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -49.4632 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,11) -171.7216 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,12) 73.0868 calculate D2E/DX2 analytically ! ! D29 D(13,3,10,7) -175.2637 calculate D2E/DX2 analytically ! ! D30 D(13,3,10,11) 62.478 calculate D2E/DX2 analytically ! ! D31 D(13,3,10,12) -52.7137 calculate D2E/DX2 analytically ! ! D32 D(15,3,10,7) 70.7973 calculate D2E/DX2 analytically ! ! D33 D(15,3,10,11) -51.461 calculate D2E/DX2 analytically ! ! D34 D(15,3,10,12) -166.6527 calculate D2E/DX2 analytically ! ! D35 D(2,7,10,3) 0.0 calculate D2E/DX2 analytically ! ! D36 D(2,7,10,11) 102.5267 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,12) -103.1988 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,3) -102.5267 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,11) 0.0 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,12) 154.2745 calculate D2E/DX2 analytically ! ! D41 D(9,7,10,3) 103.1988 calculate D2E/DX2 analytically ! ! D42 D(9,7,10,11) -154.2745 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,12) 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 0.252764 -1.336690 0.703575 2 6 0 -0.503554 -0.440862 1.437287 3 6 0 -0.503554 -0.440862 -1.437287 4 6 0 0.252764 -1.336690 -0.703575 5 1 0 1.029569 -1.904915 1.213295 6 1 0 1.029569 -1.904915 -1.213295 7 6 0 0.265845 1.563391 0.693003 8 1 0 -0.518529 2.083102 1.235837 9 1 0 1.195595 1.435995 1.235949 10 6 0 0.265845 1.563391 -0.693003 11 1 0 -0.518529 2.083102 -1.235837 12 1 0 1.195595 1.435995 -1.235949 13 1 0 -0.391333 -0.391080 -2.517642 14 1 0 -0.391333 -0.391080 2.517642 15 1 0 -1.462719 -0.095304 -1.068880 16 1 0 -1.462719 -0.095304 1.068880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383061 0.000000 3 C 2.440863 2.874574 0.000000 4 C 1.407150 2.440863 1.383061 0.000000 5 H 1.089092 2.131688 3.394040 2.144924 0.000000 6 H 2.144924 3.394040 2.131688 1.089092 2.426590 7 C 2.900130 2.272216 3.024424 3.218862 3.589307 8 H 3.545867 2.532035 3.676440 4.006393 4.278013 9 H 2.976597 2.539732 3.681832 3.512615 3.345109 10 C 3.218862 3.024424 2.272216 2.900130 4.030682 11 H 4.006393 3.676440 2.532035 3.545867 4.929416 12 H 3.512615 3.681832 2.539732 2.976597 4.145846 13 H 3.418373 3.956834 1.087308 2.144732 4.269725 14 H 2.144732 1.087308 3.956834 3.418373 2.451934 15 H 2.761433 2.705601 1.084035 2.148806 3.833342 16 H 2.148806 1.084035 2.705601 2.761433 3.083350 6 7 8 9 10 6 H 0.000000 7 C 4.030682 0.000000 8 H 4.929416 1.086283 0.000000 9 H 4.145846 1.084184 1.832203 0.000000 10 C 3.589307 1.386006 2.146105 2.145115 0.000000 11 H 4.278013 2.146105 2.471674 3.076799 1.086283 12 H 3.345109 2.145115 3.076799 2.471897 1.084184 13 H 2.451934 3.815768 4.497373 4.466093 2.753389 14 H 4.269725 2.753389 2.789405 2.738482 3.815768 15 H 3.083350 2.973791 3.308877 3.837153 2.424971 16 H 3.833342 2.424971 2.380089 3.072364 2.973791 11 12 13 14 15 11 H 0.000000 12 H 1.832203 0.000000 13 H 2.789405 2.738482 0.000000 14 H 4.497373 4.466093 5.035284 0.000000 15 H 2.380089 3.072364 1.825996 3.754795 0.000000 16 H 3.308877 3.837153 3.754795 1.825996 2.137759 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261242 -1.328692 0.703575 2 6 0 -0.499109 -0.436285 1.437287 3 6 0 -0.499109 -0.436285 -1.437287 4 6 0 0.261242 -1.328692 -0.703575 5 1 0 1.040603 -1.893407 1.213295 6 1 0 1.040603 -1.893407 -1.213295 7 6 0 0.261242 1.571419 0.693003 8 1 0 -0.525468 2.087587 1.235837 9 1 0 1.191557 1.448218 1.235949 10 6 0 0.261242 1.571419 -0.693003 11 1 0 -0.525468 2.087587 -1.235837 12 1 0 1.191557 1.448218 -1.235949 13 1 0 -0.387114 -0.385997 -2.517642 14 1 0 -0.387114 -0.385997 2.517642 15 1 0 -1.459823 -0.095057 -1.068880 16 1 0 -1.459823 -0.095057 1.068880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3401824 3.4580236 2.2553131 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9782381885 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 1.62D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\27_11_2015_opt_berny_631g_dielsalders_partb_finalfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543897422 A.U. after 1 cycles NFock= 1 Conv=0.11D-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 symmetry-blocked form, NReq=27978220. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.15D+02 7.26D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.12D+01 1.15D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 3.12D-01 9.22D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.37D-03 8.56D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 3.36D-06 3.12D-04. 25 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 4.13D-09 1.20D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 4.60D-12 2.67D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 4.87D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 165 with 27 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 -0.71080 -0.61715 Alpha occ. eigenvalues -- -0.57582 -0.51484 -0.48497 -0.45843 -0.42156 Alpha occ. eigenvalues -- -0.40125 -0.39988 -0.36126 -0.35002 -0.33747 Alpha occ. eigenvalues -- -0.33508 -0.22108 -0.21895 Alpha virt. eigenvalues -- -0.00861 0.01958 0.09612 0.10979 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14673 0.15217 0.17257 0.20356 Alpha virt. eigenvalues -- 0.20554 0.23970 0.24998 0.29348 0.32425 Alpha virt. eigenvalues -- 0.36491 0.43180 0.46598 0.50501 0.52395 Alpha virt. eigenvalues -- 0.55562 0.57716 0.58424 0.61580 0.62708 Alpha virt. eigenvalues -- 0.64310 0.65790 0.67240 0.67546 0.73025 Alpha virt. eigenvalues -- 0.74529 0.82096 0.85459 0.86437 0.86462 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89383 0.93857 0.95400 Alpha virt. eigenvalues -- 0.96128 0.98966 1.00746 1.05961 1.07020 Alpha virt. eigenvalues -- 1.11167 1.16089 1.23217 1.28852 1.38666 Alpha virt. eigenvalues -- 1.39802 1.49550 1.52969 1.60930 1.61224 Alpha virt. eigenvalues -- 1.73965 1.76515 1.82975 1.92155 1.93225 Alpha virt. eigenvalues -- 1.96098 1.97570 1.99297 2.03558 2.05345 Alpha virt. eigenvalues -- 2.09033 2.13047 2.19530 2.19766 2.25199 Alpha virt. eigenvalues -- 2.27788 2.27835 2.43193 2.52856 2.57668 Alpha virt. eigenvalues -- 2.60454 2.60928 2.67132 2.70068 2.87019 Alpha virt. eigenvalues -- 3.05011 4.12014 4.22894 4.27925 4.28736 Alpha virt. eigenvalues -- 4.43249 4.53694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789060 0.564515 -0.043050 0.546455 0.369500 -0.045297 2 C 0.564515 5.097605 -0.030608 -0.043050 -0.059617 0.006655 3 C -0.043050 -0.030608 5.097605 0.564515 0.006655 -0.059617 4 C 0.546455 -0.043050 0.564515 4.789060 -0.045297 0.369500 5 H 0.369500 -0.059617 0.006655 -0.045297 0.617463 -0.008009 6 H -0.045297 0.006655 -0.059617 0.369500 -0.008009 0.617463 7 C -0.013613 0.090628 -0.014183 -0.022218 0.000601 -0.000100 8 H 0.000309 -0.008620 0.000867 0.000523 -0.000044 0.000006 9 H -0.002516 -0.007010 0.000601 0.000449 0.000399 -0.000006 10 C -0.022218 -0.014183 0.090628 -0.013613 -0.000100 0.000601 11 H 0.000523 0.000867 -0.008620 0.000309 0.000006 -0.000044 12 H 0.000449 0.000601 -0.007010 -0.002516 -0.000006 0.000399 13 H 0.005468 0.000389 0.362270 -0.026899 -0.000159 -0.007314 14 H -0.026899 0.362270 0.000389 0.005468 -0.007314 -0.000159 15 H -0.013383 0.005833 0.370666 -0.029608 -0.000012 0.005451 16 H -0.029608 0.370666 0.005833 -0.013383 0.005451 -0.000012 7 8 9 10 11 12 1 C -0.013613 0.000309 -0.002516 -0.022218 0.000523 0.000449 2 C 0.090628 -0.008620 -0.007010 -0.014183 0.000867 0.000601 3 C -0.014183 0.000867 0.000601 0.090628 -0.008620 -0.007010 4 C -0.022218 0.000523 0.000449 -0.013613 0.000309 -0.002516 5 H 0.000601 -0.000044 0.000399 -0.000100 0.000006 -0.000006 6 H -0.000100 0.000006 -0.000006 0.000601 -0.000044 0.000399 7 C 5.022987 0.376822 0.382183 0.570278 -0.038179 -0.034306 8 H 0.376822 0.570628 -0.042361 -0.038179 -0.008120 0.004827 9 H 0.382183 -0.042361 0.553319 -0.034306 0.004827 -0.007938 10 C 0.570278 -0.038179 -0.034306 5.022987 0.376822 0.382183 11 H -0.038179 -0.008120 0.004827 0.376822 0.570628 -0.042361 12 H -0.034306 0.004827 -0.007938 0.382183 -0.042361 0.553319 13 H 0.000937 -0.000025 -0.000024 -0.004592 0.000387 -0.000780 14 H -0.004592 0.000387 -0.000780 0.000937 -0.000025 -0.000024 15 H -0.006328 0.000433 -0.000001 -0.013427 -0.002763 0.000917 16 H -0.013427 -0.002763 0.000917 -0.006328 0.000433 -0.000001 13 14 15 16 1 C 0.005468 -0.026899 -0.013383 -0.029608 2 C 0.000389 0.362270 0.005833 0.370666 3 C 0.362270 0.000389 0.370666 0.005833 4 C -0.026899 0.005468 -0.029608 -0.013383 5 H -0.000159 -0.007314 -0.000012 0.005451 6 H -0.007314 -0.000159 0.005451 -0.000012 7 C 0.000937 -0.004592 -0.006328 -0.013427 8 H -0.000025 0.000387 0.000433 -0.002763 9 H -0.000024 -0.000780 -0.000001 0.000917 10 C -0.004592 0.000937 -0.013427 -0.006328 11 H 0.000387 -0.000025 -0.002763 0.000433 12 H -0.000780 -0.000024 0.000917 -0.000001 13 H 0.573361 -0.000007 -0.043178 -0.000092 14 H -0.000007 0.573361 -0.000092 -0.043178 15 H -0.043178 -0.000092 0.564533 0.005129 16 H -0.000092 -0.043178 0.005129 0.564533 Mulliken charges: 1 1 C -0.079696 2 C -0.336940 3 C -0.336940 4 C -0.079696 5 H 0.120484 6 H 0.120484 7 C -0.297491 8 H 0.145311 9 H 0.152246 10 C -0.297491 11 H 0.145311 12 H 0.152246 13 H 0.140257 14 H 0.140257 15 H 0.155830 16 H 0.155830 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040787 2 C -0.040853 3 C -0.040853 4 C 0.040787 7 C 0.000066 10 C 0.000066 APT charges: 1 1 C -0.060613 2 C 0.067113 3 C 0.067113 4 C -0.060613 5 H 0.005063 6 H 0.005063 7 C -0.008340 8 H 0.004329 9 H -0.005121 10 C -0.008340 11 H 0.004329 12 H -0.005121 13 H 0.002040 14 H 0.002040 15 H -0.004471 16 H -0.004471 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055551 2 C 0.064682 3 C 0.064682 4 C -0.055551 7 C -0.009131 10 C -0.009131 Electronic spatial extent (au): = 615.1953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0020 Y= 0.3943 Z= 0.0000 Tot= 0.3943 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8122 YY= -40.5241 ZZ= -35.6282 XY= -2.6719 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8426 YY= -2.8693 ZZ= 2.0266 XY= -2.6719 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0931 YYY= -0.7552 ZZZ= 0.0000 XYY= 1.8103 XXY= 1.2684 XXZ= 0.0000 XZZ= 1.1872 YZZ= 1.0893 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.9596 YYYY= -427.5698 ZZZZ= -313.6226 XXXY= -5.8887 XXXZ= 0.0000 YYYX= -20.6729 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -83.4403 XXZZ= -72.1666 YYZZ= -122.0921 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.2226 N-N= 2.239782381885D+02 E-N=-9.900808085523D+02 KE= 2.321594240132D+02 Symmetry A' KE= 1.194687687863D+02 Symmetry A" KE= 1.126906552269D+02 Exact polarizability: 50.250 -6.228 76.361 0.000 0.000 80.751 Approx polarizability: 73.718 -11.142 131.102 0.000 0.000 137.847 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -525.3567 -4.4645 -0.0010 -0.0009 -0.0001 13.2867 Low frequencies --- 18.1324 135.3704 203.3437 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.8840856 2.8924733 3.0974910 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 -- -525.3566 135.3067 203.3310 Red. masses -- 8.2334 2.1722 3.9313 Frc consts -- 1.3389 0.0234 0.0958 IR Inten -- 5.7996 0.7341 0.9810 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.07 -0.04 0.03 0.02 0.06 0.09 -0.05 2 6 0.11 0.36 -0.12 -0.05 0.09 -0.06 0.11 0.21 -0.12 3 6 0.11 0.36 0.12 0.05 -0.09 -0.06 -0.11 -0.21 -0.12 4 6 0.02 0.01 0.07 0.04 -0.03 0.02 -0.06 -0.09 -0.05 5 1 -0.10 -0.09 0.01 -0.08 0.03 0.09 0.13 0.20 -0.04 6 1 -0.10 -0.09 -0.01 0.08 -0.03 0.09 -0.13 -0.20 -0.04 7 6 -0.13 -0.38 0.10 0.16 -0.09 0.05 -0.13 -0.06 0.16 8 1 0.06 0.09 -0.05 0.35 -0.07 0.29 -0.21 -0.03 0.02 9 1 0.03 0.13 -0.04 0.29 -0.21 -0.20 -0.18 0.09 0.29 10 6 -0.13 -0.38 -0.10 -0.16 0.09 0.05 0.13 0.06 0.16 11 1 0.06 0.09 0.05 -0.35 0.07 0.29 0.21 0.03 0.02 12 1 0.03 0.13 0.04 -0.29 0.21 -0.20 0.18 -0.09 0.29 13 1 0.07 0.24 0.10 0.13 -0.11 -0.06 -0.16 -0.30 -0.13 14 1 0.07 0.24 -0.10 -0.13 0.11 -0.06 0.16 0.30 -0.13 15 1 -0.14 -0.17 -0.03 0.02 -0.10 -0.13 -0.01 0.00 -0.06 16 1 -0.14 -0.17 0.03 -0.02 0.10 -0.13 0.01 0.00 -0.06 4 5 6 A' A' A" Frequencies -- 284.7035 377.0159 404.6262 Red. masses -- 2.7241 2.5729 2.8901 Frc consts -- 0.1301 0.2155 0.2788 IR Inten -- 0.3339 0.1097 2.3301 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.15 0.00 -0.05 0.10 0.00 -0.05 -0.02 -0.06 2 6 -0.16 -0.04 -0.04 0.03 -0.02 0.22 0.03 0.04 -0.04 3 6 -0.16 -0.04 0.04 0.03 -0.02 -0.22 -0.03 -0.04 -0.04 4 6 0.09 0.15 0.00 -0.05 0.10 0.00 0.05 0.02 -0.06 5 1 0.23 0.36 0.03 0.07 0.15 -0.12 -0.17 -0.14 -0.02 6 1 0.23 0.36 -0.03 0.07 0.15 0.12 0.17 0.14 -0.02 7 6 0.07 -0.10 0.00 -0.01 -0.08 0.00 0.08 0.24 0.10 8 1 0.14 0.00 0.00 0.01 -0.04 -0.01 0.07 0.31 0.04 9 1 0.04 -0.27 0.01 -0.01 -0.11 -0.01 0.10 0.35 0.08 10 6 0.07 -0.10 0.00 -0.01 -0.08 0.00 -0.08 -0.24 0.10 11 1 0.14 0.00 0.00 0.01 -0.04 0.01 -0.07 -0.31 0.04 12 1 0.04 -0.27 -0.01 -0.01 -0.11 0.01 -0.10 -0.35 0.08 13 1 -0.28 -0.03 0.03 0.33 -0.06 -0.20 0.08 0.12 -0.02 14 1 -0.28 -0.03 -0.03 0.33 -0.06 0.20 -0.08 -0.12 -0.02 15 1 -0.16 -0.14 0.14 -0.06 0.01 -0.47 -0.14 -0.29 -0.09 16 1 -0.16 -0.14 -0.14 -0.06 0.01 0.47 0.14 0.29 -0.09 7 8 9 A" A" A' Frequencies -- 490.3681 591.2619 625.0287 Red. masses -- 2.5101 2.0026 1.0932 Frc consts -- 0.3556 0.4125 0.2516 IR Inten -- 0.6219 0.0141 1.6120 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.14 0.00 0.11 -0.11 0.11 0.01 -0.02 0.00 2 6 -0.09 -0.08 -0.02 0.06 -0.03 -0.07 0.02 0.00 0.00 3 6 0.09 0.08 -0.02 -0.06 0.03 -0.07 0.02 0.00 0.00 4 6 -0.15 -0.14 0.00 -0.11 0.11 0.11 0.01 -0.02 0.00 5 1 0.35 0.39 -0.04 0.09 -0.21 0.02 0.00 -0.04 0.01 6 1 -0.35 -0.39 -0.04 -0.09 0.21 0.02 0.00 -0.04 -0.01 7 6 0.05 0.09 0.03 0.00 0.00 0.00 -0.05 0.03 0.00 8 1 0.07 0.08 0.06 -0.02 -0.02 -0.01 0.25 0.44 0.06 9 1 0.06 0.03 0.00 0.00 0.03 0.00 -0.08 -0.47 -0.06 10 6 -0.05 -0.09 0.03 0.00 0.00 0.00 -0.05 0.03 0.00 11 1 -0.07 -0.08 0.06 0.02 0.02 -0.01 0.25 0.44 -0.06 12 1 -0.06 -0.03 0.00 0.00 -0.03 0.00 -0.08 -0.47 0.06 13 1 0.09 -0.06 -0.03 0.33 -0.13 -0.04 0.06 0.02 0.01 14 1 -0.09 0.06 -0.03 -0.33 0.13 -0.04 0.06 0.02 -0.01 15 1 0.15 0.31 -0.09 -0.21 0.08 -0.48 0.00 -0.02 -0.03 16 1 -0.15 -0.31 -0.09 0.21 -0.08 -0.48 0.00 -0.02 0.03 10 11 12 A' A" A' Frequencies -- 697.0594 782.4282 815.2520 Red. masses -- 1.2072 1.5040 1.1180 Frc consts -- 0.3456 0.5425 0.4378 IR Inten -- 24.1696 0.5195 0.1687 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.00 0.06 0.12 -0.03 0.01 -0.02 -0.03 2 6 0.01 0.00 0.04 0.02 0.01 0.04 -0.03 0.00 0.01 3 6 0.01 0.00 -0.04 -0.02 -0.01 0.04 -0.03 0.00 -0.01 4 6 0.04 0.07 0.00 -0.06 -0.12 -0.03 0.01 -0.02 0.03 5 1 -0.30 -0.37 0.05 -0.14 -0.12 0.02 0.00 -0.03 -0.02 6 1 -0.30 -0.37 -0.05 0.14 0.12 0.02 0.00 -0.03 0.02 7 6 -0.02 -0.02 0.00 -0.01 -0.04 -0.01 0.02 0.02 0.04 8 1 0.00 0.02 -0.01 -0.05 -0.10 -0.01 0.10 0.34 -0.14 9 1 -0.01 -0.02 0.00 -0.03 -0.02 0.01 0.07 0.33 0.05 10 6 -0.02 -0.02 0.00 0.01 0.04 -0.01 0.02 0.02 -0.04 11 1 0.00 0.02 0.01 0.05 0.10 -0.01 0.10 0.34 0.14 12 1 -0.01 -0.02 0.00 0.03 0.02 0.01 0.07 0.33 -0.05 13 1 -0.29 -0.32 -0.09 0.32 0.42 0.10 -0.07 -0.27 -0.04 14 1 -0.29 -0.32 0.09 -0.32 -0.42 0.10 -0.07 -0.27 0.04 15 1 0.14 0.19 0.11 -0.19 -0.30 -0.13 -0.20 -0.31 -0.15 16 1 0.14 0.19 -0.11 0.19 0.30 -0.13 -0.20 -0.31 0.15 13 14 15 A' A" A' Frequencies -- 855.4136 910.5396 951.5951 Red. masses -- 1.0297 1.1528 1.3776 Frc consts -- 0.4439 0.5631 0.7350 IR Inten -- 0.2598 13.8907 16.9397 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.02 0.00 0.03 0.05 -0.06 2 6 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.03 -0.02 -0.09 3 6 0.00 0.00 0.00 0.01 0.03 0.00 -0.03 -0.02 0.09 4 6 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.03 0.05 0.06 5 1 0.00 0.00 0.01 -0.05 -0.03 0.03 -0.28 -0.22 0.10 6 1 0.00 0.00 -0.01 0.05 0.03 0.03 -0.28 -0.22 -0.10 7 6 0.02 -0.02 -0.01 0.02 0.07 -0.01 0.01 0.02 -0.01 8 1 -0.18 0.12 -0.43 -0.15 -0.34 0.11 -0.05 -0.14 0.04 9 1 -0.25 -0.08 0.43 -0.12 -0.35 0.12 -0.03 -0.09 0.04 10 6 0.02 -0.02 0.01 -0.02 -0.07 -0.01 0.01 0.02 0.01 11 1 -0.18 0.12 0.43 0.15 0.34 0.11 -0.05 -0.14 -0.04 12 1 -0.25 -0.08 -0.43 0.12 0.35 0.12 -0.03 -0.09 -0.04 13 1 0.03 0.08 0.01 -0.16 -0.27 -0.04 0.42 -0.09 0.13 14 1 0.03 0.08 -0.01 0.16 0.27 -0.04 0.42 -0.09 -0.13 15 1 0.04 0.07 0.03 -0.12 -0.26 -0.05 -0.18 -0.04 -0.28 16 1 0.04 0.07 -0.03 0.12 0.26 -0.05 -0.18 -0.04 0.28 16 17 18 A' A" A" Frequencies -- 971.4951 984.5076 992.9535 Red. masses -- 1.2858 1.3194 1.1321 Frc consts -- 0.7150 0.7535 0.6576 IR Inten -- 0.1845 2.8151 1.8488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.05 0.05 0.04 -0.01 -0.01 0.00 0.00 2 6 0.05 0.01 -0.07 -0.04 -0.06 0.01 -0.02 -0.03 0.01 3 6 0.05 0.01 0.07 0.04 0.06 0.01 0.02 0.03 0.01 4 6 -0.06 0.00 0.05 -0.05 -0.04 -0.01 0.01 0.00 0.00 5 1 0.17 0.30 -0.07 -0.19 -0.24 0.04 0.07 0.12 0.00 6 1 0.17 0.30 0.07 0.19 0.24 0.04 -0.07 -0.12 0.00 7 6 -0.01 0.00 0.00 -0.04 -0.05 0.02 0.04 -0.05 0.00 8 1 -0.03 -0.05 0.01 0.18 0.38 -0.07 -0.16 -0.29 -0.06 9 1 -0.05 -0.10 0.04 0.03 0.07 -0.07 0.13 0.53 0.00 10 6 -0.01 0.00 0.00 0.04 0.05 0.02 -0.04 0.05 0.00 11 1 -0.03 -0.05 -0.01 -0.18 -0.38 -0.07 0.16 0.29 -0.06 12 1 -0.05 -0.10 -0.04 -0.03 -0.07 -0.07 -0.13 -0.53 0.00 13 1 -0.02 -0.54 0.03 -0.20 -0.32 -0.04 -0.05 -0.14 -0.01 14 1 -0.02 -0.54 -0.03 0.20 0.32 -0.04 0.05 0.14 -0.01 15 1 0.07 0.20 -0.06 -0.08 -0.22 -0.02 -0.08 -0.18 -0.05 16 1 0.07 0.20 0.06 0.08 0.22 -0.02 0.08 0.18 -0.05 19 20 21 A' A" A' Frequencies -- 1010.8785 1016.6419 1110.5354 Red. masses -- 1.1857 1.1254 1.6520 Frc consts -- 0.7139 0.6853 1.2004 IR Inten -- 27.9472 5.4773 1.5067 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.04 -0.04 -0.01 0.06 -0.08 0.10 2 6 0.03 0.06 0.02 0.00 -0.02 0.02 -0.05 0.07 0.03 3 6 0.03 0.06 -0.02 0.00 0.02 0.02 -0.05 0.07 -0.03 4 6 -0.01 -0.01 -0.01 0.04 0.04 -0.01 0.06 -0.08 -0.10 5 1 -0.01 -0.08 -0.07 0.32 0.39 -0.08 -0.03 0.16 0.55 6 1 -0.01 -0.08 0.07 -0.32 -0.39 -0.08 -0.03 0.16 -0.55 7 6 0.02 0.05 0.00 -0.03 -0.02 0.00 0.00 0.01 0.01 8 1 -0.12 -0.27 0.09 0.10 0.22 -0.02 -0.03 -0.08 0.04 9 1 -0.10 -0.30 0.13 -0.03 -0.13 -0.02 -0.02 -0.05 0.04 10 6 0.02 0.05 0.00 0.03 0.02 0.00 0.00 0.01 -0.01 11 1 -0.12 -0.27 -0.09 -0.10 -0.22 -0.02 -0.03 -0.08 -0.04 12 1 -0.10 -0.30 -0.13 0.03 0.13 -0.02 -0.02 -0.05 -0.04 13 1 -0.19 -0.09 -0.06 0.08 0.01 0.03 -0.02 -0.15 -0.05 14 1 -0.19 -0.09 0.06 -0.08 -0.01 0.03 -0.02 -0.15 0.05 15 1 -0.14 -0.44 0.01 -0.18 -0.33 -0.11 -0.10 0.18 -0.25 16 1 -0.14 -0.44 -0.01 0.18 0.33 -0.11 -0.10 0.18 0.25 22 23 24 A" A" A' Frequencies -- 1114.5642 1255.4250 1260.4459 Red. masses -- 1.5302 1.4104 1.7932 Frc consts -- 1.1200 1.3097 1.6786 IR Inten -- 0.4918 0.0407 0.1169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.08 0.02 -0.01 0.00 0.04 -0.04 -0.04 2 6 0.00 0.03 0.12 -0.02 0.02 0.00 -0.05 0.00 0.02 3 6 0.00 -0.03 0.12 0.02 -0.02 0.00 -0.05 0.00 -0.02 4 6 0.04 -0.02 -0.08 -0.02 0.01 0.00 0.04 -0.04 0.04 5 1 0.01 -0.12 -0.32 0.05 -0.06 -0.09 0.14 -0.09 -0.26 6 1 -0.01 0.12 -0.32 -0.05 0.06 -0.09 0.14 -0.09 0.26 7 6 0.00 0.00 0.00 0.12 -0.04 0.00 0.00 0.02 0.16 8 1 0.00 -0.01 0.01 -0.07 0.14 -0.45 0.06 -0.07 0.36 9 1 0.00 -0.01 0.00 -0.15 -0.09 0.45 -0.10 0.00 0.37 10 6 0.00 0.00 0.00 -0.12 0.04 0.00 0.00 0.02 -0.16 11 1 0.00 0.01 0.01 0.07 -0.14 -0.45 0.06 -0.07 -0.36 12 1 0.00 0.01 0.00 0.15 0.09 0.45 -0.10 0.00 -0.37 13 1 0.31 -0.39 0.13 0.01 0.01 0.00 -0.02 0.07 -0.02 14 1 -0.31 0.39 0.13 -0.01 -0.01 0.00 -0.02 0.07 0.02 15 1 -0.03 0.22 -0.21 0.04 -0.04 0.07 0.02 0.27 -0.08 16 1 0.03 -0.22 -0.21 -0.04 0.04 0.07 0.02 0.27 0.08 25 26 27 A" A' A" Frequencies -- 1281.5340 1326.9907 1455.2181 Red. masses -- 1.4713 1.5020 1.2171 Frc consts -- 1.4237 1.5583 1.5185 IR Inten -- 0.2740 1.5160 0.8158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 -0.02 -0.06 0.05 0.01 -0.05 0.05 0.06 2 6 0.08 -0.07 0.00 0.06 -0.06 0.00 -0.02 0.01 0.00 3 6 -0.08 0.07 0.00 0.06 -0.06 0.00 0.02 -0.01 0.00 4 6 0.08 -0.05 -0.02 -0.06 0.05 -0.01 0.05 -0.05 0.06 5 1 -0.23 0.24 0.42 -0.22 0.22 0.41 0.08 -0.12 -0.34 6 1 0.23 -0.24 0.42 -0.22 0.22 -0.41 -0.08 0.12 -0.34 7 6 0.02 -0.01 0.00 0.00 -0.01 0.09 0.00 0.00 0.00 8 1 0.00 0.08 -0.12 0.09 0.05 0.20 0.00 0.01 0.00 9 1 -0.03 -0.02 0.09 -0.05 0.08 0.21 0.00 0.01 0.01 10 6 -0.02 0.01 0.00 0.00 -0.01 -0.09 0.00 0.00 0.00 11 1 0.00 -0.08 -0.12 0.09 0.05 -0.20 0.00 -0.01 0.00 12 1 0.03 0.02 0.09 -0.05 0.08 -0.21 0.00 -0.01 0.01 13 1 -0.05 -0.04 -0.01 0.08 0.03 0.02 -0.39 0.21 -0.05 14 1 0.05 0.04 -0.01 0.08 0.03 -0.02 0.39 -0.21 -0.05 15 1 -0.13 0.25 -0.27 0.11 -0.19 0.23 -0.10 0.10 -0.36 16 1 0.13 -0.25 -0.27 0.11 -0.19 -0.23 0.10 -0.10 -0.36 28 29 30 A" A' A' Frequencies -- 1492.2945 1514.5527 1567.9747 Red. masses -- 1.1082 1.6297 1.4343 Frc consts -- 1.4541 2.2026 2.0777 IR Inten -- 1.1757 6.8614 2.5524 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 0.16 0.01 -0.02 -0.05 2 6 0.00 0.00 0.00 -0.04 0.03 -0.01 -0.04 0.03 0.05 3 6 0.00 0.00 0.00 -0.04 0.03 0.01 -0.04 0.03 -0.05 4 6 0.00 0.00 0.00 -0.01 0.02 -0.16 0.01 -0.02 0.05 5 1 0.00 0.00 -0.01 0.13 -0.16 -0.22 0.00 0.04 0.06 6 1 0.00 0.00 -0.01 0.13 -0.16 0.22 0.00 0.04 -0.06 7 6 0.00 0.01 0.07 -0.01 -0.02 -0.01 0.01 0.02 0.10 8 1 -0.31 -0.01 -0.38 0.10 0.02 0.11 -0.27 -0.02 -0.27 9 1 0.23 -0.20 -0.40 -0.06 0.09 0.11 0.19 -0.19 -0.27 10 6 0.00 -0.01 0.07 -0.01 -0.02 0.01 0.01 0.02 -0.10 11 1 0.31 0.01 -0.38 0.10 0.02 -0.11 -0.27 -0.02 0.27 12 1 -0.23 0.20 -0.40 -0.06 0.09 -0.11 0.19 -0.19 0.27 13 1 0.00 0.00 0.00 0.41 -0.28 0.05 0.25 -0.10 -0.02 14 1 0.00 0.00 0.00 0.41 -0.28 -0.05 0.25 -0.10 0.02 15 1 0.00 -0.01 0.00 0.05 -0.08 0.30 0.08 -0.03 0.32 16 1 0.00 0.01 0.00 0.05 -0.08 -0.30 0.08 -0.03 -0.32 31 32 33 A' A" A" Frequencies -- 1613.4938 1617.4026 3153.0012 Red. masses -- 2.4829 2.3649 1.0815 Frc consts -- 3.8083 3.6450 6.3346 IR Inten -- 1.3535 0.6248 3.9683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 0.16 0.10 -0.11 -0.10 -0.04 0.03 -0.03 2 6 0.06 -0.06 -0.09 -0.10 0.10 0.10 0.00 0.00 0.01 3 6 0.06 -0.06 0.09 0.10 -0.10 0.10 0.00 0.00 0.01 4 6 -0.04 0.06 -0.16 -0.10 0.11 -0.10 0.04 -0.03 -0.03 5 1 0.05 -0.10 -0.15 -0.04 0.09 0.37 0.48 -0.35 0.31 6 1 0.05 -0.10 0.15 0.04 -0.09 0.37 -0.48 0.35 0.31 7 6 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.23 0.04 -0.21 -0.01 -0.01 0.00 -0.03 0.02 0.02 9 1 0.21 -0.12 -0.22 0.00 -0.01 0.00 0.02 0.00 0.01 10 6 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.23 0.04 0.21 0.01 0.01 0.00 0.03 -0.02 0.02 12 1 0.21 -0.12 0.22 0.00 0.01 0.00 -0.02 0.00 0.01 13 1 -0.21 0.08 0.07 -0.33 0.17 0.08 0.02 0.01 -0.20 14 1 -0.21 0.08 -0.07 0.33 -0.17 0.08 -0.02 -0.01 -0.20 15 1 -0.07 0.06 -0.36 -0.03 0.06 -0.38 -0.06 0.02 0.03 16 1 -0.07 0.06 0.36 0.03 -0.06 -0.38 0.06 -0.02 0.03 34 35 36 A" A' A" Frequencies -- 3162.3191 3163.2008 3170.4351 Red. masses -- 1.0535 1.0644 1.0617 Frc consts -- 6.2071 6.2746 6.2878 IR Inten -- 2.9334 23.0200 26.9920 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 -0.02 -0.01 0.01 0.00 2 6 -0.01 0.01 0.01 -0.02 0.01 0.03 0.03 -0.02 -0.03 3 6 0.01 -0.01 0.01 -0.02 0.01 -0.03 -0.03 0.02 -0.03 4 6 -0.01 0.01 0.00 -0.02 0.02 0.02 0.01 -0.01 0.00 5 1 -0.07 0.05 -0.05 0.27 -0.20 0.18 0.12 -0.09 0.08 6 1 0.07 -0.05 -0.05 0.27 -0.20 -0.18 -0.12 0.09 0.08 7 6 0.01 -0.02 -0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 8 1 -0.40 0.25 0.27 -0.06 0.04 0.04 -0.13 0.08 0.09 9 1 0.33 -0.05 0.18 0.05 -0.01 0.03 0.12 -0.02 0.07 10 6 -0.01 0.02 -0.04 0.00 0.00 0.01 0.00 0.01 -0.01 11 1 0.40 -0.25 0.27 -0.06 0.04 -0.04 0.13 -0.08 0.09 12 1 -0.33 0.05 0.18 0.05 -0.01 -0.03 -0.12 0.02 0.07 13 1 0.02 0.01 -0.15 -0.06 -0.02 0.48 -0.06 -0.02 0.50 14 1 -0.02 -0.01 -0.15 -0.06 -0.02 -0.48 0.06 0.02 0.50 15 1 -0.13 0.05 0.05 0.29 -0.11 -0.13 0.34 -0.13 -0.15 16 1 0.13 -0.05 0.05 0.29 -0.11 0.13 -0.34 0.13 -0.15 37 38 39 A' A' A" Frequencies -- 3174.5511 3177.6045 3239.1990 Red. masses -- 1.0665 1.0834 1.1144 Frc consts -- 6.3323 6.4451 6.8890 IR Inten -- 10.5680 7.8716 1.1369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.03 0.03 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 -0.01 -0.02 0.02 0.00 0.02 3 6 0.00 0.00 0.00 0.02 -0.01 0.02 -0.02 0.00 0.02 4 6 -0.01 0.01 0.01 -0.03 0.03 0.02 0.00 0.00 0.00 5 1 0.14 -0.10 0.09 0.39 -0.29 0.26 -0.02 0.01 -0.01 6 1 0.14 -0.10 -0.09 0.39 -0.29 -0.26 0.02 -0.01 -0.01 7 6 0.00 0.02 0.05 0.00 0.00 -0.01 -0.06 0.02 -0.01 8 1 0.40 -0.25 -0.26 -0.10 0.06 0.07 0.27 -0.17 -0.19 9 1 -0.36 0.06 -0.20 0.09 -0.01 0.05 0.46 -0.07 0.27 10 6 0.00 0.02 -0.05 0.00 0.00 0.01 0.06 -0.02 -0.01 11 1 0.40 -0.25 0.26 -0.10 0.06 -0.07 -0.27 0.17 -0.19 12 1 -0.36 0.06 0.20 0.09 -0.01 -0.05 -0.46 0.07 0.27 13 1 0.00 0.00 0.01 0.03 0.01 -0.27 0.02 0.01 -0.16 14 1 0.00 0.00 -0.01 0.03 0.01 0.27 -0.02 -0.01 -0.16 15 1 -0.04 0.01 0.01 -0.25 0.10 0.11 0.17 -0.07 -0.07 16 1 -0.04 0.01 -0.01 -0.25 0.10 -0.11 -0.17 0.07 -0.07 40 41 42 A' A" A' Frequencies -- 3244.6014 3247.1135 3263.5603 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9122 6.9206 7.0081 IR Inten -- 8.2293 15.9042 22.2077 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.01 0.05 -0.04 0.01 -0.05 0.01 0.00 0.01 3 6 0.04 -0.01 -0.05 0.04 -0.01 -0.05 0.01 0.00 -0.01 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.06 0.04 -0.04 0.05 -0.03 0.03 -0.01 0.00 0.00 6 1 -0.06 0.04 0.04 -0.05 0.03 0.03 -0.01 0.00 0.00 7 6 -0.01 0.00 0.00 -0.02 0.01 0.00 0.07 -0.02 0.01 8 1 0.02 -0.02 -0.02 0.12 -0.08 -0.08 -0.31 0.20 0.22 9 1 0.07 -0.01 0.04 0.17 -0.02 0.10 -0.47 0.07 -0.28 10 6 -0.01 0.00 0.00 0.02 -0.01 0.00 0.07 -0.02 -0.01 11 1 0.02 -0.02 0.02 -0.12 0.08 -0.08 -0.31 0.20 -0.22 12 1 0.07 -0.01 -0.04 -0.17 0.02 0.10 -0.47 0.07 0.28 13 1 -0.04 -0.02 0.43 -0.04 -0.02 0.38 0.00 0.00 0.04 14 1 -0.04 -0.02 -0.43 0.04 0.02 0.38 0.00 0.00 -0.04 15 1 -0.48 0.18 0.19 -0.46 0.17 0.18 -0.06 0.02 0.02 16 1 -0.48 0.18 -0.19 0.46 -0.17 0.18 -0.06 0.02 -0.02 ------------------- - 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.82151 521.89962 800.21758 X 0.04308 0.00000 0.99907 Y 0.99907 0.00000 -0.04308 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20830 0.16596 0.10824 Rotational constants (GHZ): 4.34018 3.45802 2.25531 1 imaginary frequencies ignored. Zero-point vibrational energy 369086.4 (Joules/Mol) 88.21376 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.68 292.55 409.62 542.44 582.17 (Kelvin) 705.53 850.69 899.28 1002.91 1125.74 1172.96 1230.75 1310.06 1369.13 1397.76 1416.49 1428.64 1454.43 1462.72 1597.81 1603.61 1806.27 1813.50 1843.84 1909.24 2093.73 2147.08 2179.10 2255.96 2321.45 2327.08 4536.46 4549.87 4551.13 4561.54 4567.47 4571.86 4660.48 4668.25 4671.87 4695.53 Zero-point correction= 0.140578 (Hartree/Particle) Thermal correction to Energy= 0.146996 Thermal correction to Enthalpy= 0.147940 Thermal correction to Gibbs Free Energy= 0.111008 Sum of electronic and zero-point Energies= -234.403320 Sum of electronic and thermal Energies= -234.396902 Sum of electronic and thermal Enthalpies= -234.395957 Sum of electronic and thermal Free Energies= -234.432890 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.241 24.801 77.731 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.464 18.840 11.947 Vibration 1 0.613 1.918 2.869 Vibration 2 0.639 1.835 2.103 Vibration 3 0.683 1.702 1.505 Vibration 4 0.748 1.519 1.051 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.271 0.683 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.871254D-51 -51.059855 -117.569661 Total V=0 0.399212D+14 13.601204 31.317929 Vib (Bot) 0.199825D-63 -63.699350 -146.673174 Vib (Bot) 1 0.150465D+01 0.177435 0.408559 Vib (Bot) 2 0.979386D+00 -0.009046 -0.020829 Vib (Bot) 3 0.673619D+00 -0.171586 -0.395091 Vib (Bot) 4 0.480568D+00 -0.318245 -0.732786 Vib (Bot) 5 0.439000D+00 -0.357536 -0.823257 Vib (Bot) 6 0.338017D+00 -0.471062 -1.084659 Vib (Bot) 7 0.254811D+00 -0.593782 -1.367233 Vib (V=0) 0.915607D+01 0.961709 2.214417 Vib (V=0) 1 0.208555D+01 0.319221 0.735032 Vib (V=0) 2 0.159964D+01 0.204021 0.469776 Vib (V=0) 3 0.133891D+01 0.126750 0.291852 Vib (V=0) 4 0.119350D+01 0.076823 0.176892 Vib (V=0) 5 0.116537D+01 0.066465 0.153041 Vib (V=0) 6 0.110354D+01 0.042786 0.098519 Vib (V=0) 7 0.106119D+01 0.025791 0.059386 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149175D+06 5.173697 11.912879 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004319 -0.000011068 0.000000463 2 6 0.000006994 0.000003858 -0.000007801 3 6 0.000006994 0.000003858 0.000007801 4 6 -0.000004319 -0.000011068 -0.000000463 5 1 -0.000000231 -0.000001240 0.000001449 6 1 -0.000000231 -0.000001240 -0.000001449 7 6 -0.000006069 0.000000904 0.000002132 8 1 -0.000000658 -0.000000397 0.000002481 9 1 0.000001844 -0.000002901 -0.000001194 10 6 -0.000006069 0.000000904 -0.000002132 11 1 -0.000000658 -0.000000397 -0.000002481 12 1 0.000001844 -0.000002901 0.000001194 13 1 0.000002424 0.000006281 -0.000000973 14 1 0.000002424 0.000006281 0.000000973 15 1 0.000000015 0.000004563 0.000004512 16 1 0.000000015 0.000004563 -0.000004512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011068 RMS 0.000004180 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018488 RMS 0.000004396 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 --- -0.03355 0.00163 0.00709 0.01126 0.01505 Eigenvalues --- 0.01735 0.01974 0.02216 0.02531 0.02573 Eigenvalues --- 0.02961 0.02973 0.03369 0.04374 0.04878 Eigenvalues --- 0.04983 0.05175 0.05481 0.05591 0.05768 Eigenvalues --- 0.06087 0.06485 0.07460 0.09197 0.12125 Eigenvalues --- 0.12631 0.14232 0.16776 0.35304 0.35393 Eigenvalues --- 0.35948 0.35977 0.36007 0.36031 0.36203 Eigenvalues --- 0.36652 0.36690 0.36736 0.37577 0.46100 Eigenvalues --- 0.46313 0.50326 Eigenvectors required to have negative eigenvalues: R4 R8 D42 D40 D3 1 -0.58135 -0.58135 0.18793 -0.18793 0.17724 D24 D6 D25 A8 A14 1 -0.17724 0.15018 -0.15018 0.11844 0.11844 Angle between quadratic step and forces= 44.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011306 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.35D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61361 0.00000 0.00000 -0.00001 -0.00001 2.61359 R2 2.65913 0.00000 0.00000 0.00003 0.00003 2.65916 R3 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R4 4.29387 -0.00001 0.00000 0.00006 0.00006 4.29392 R5 2.05471 0.00000 0.00000 0.00000 0.00000 2.05472 R6 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R7 2.61361 0.00000 0.00000 -0.00001 -0.00001 2.61359 R8 4.29387 -0.00001 0.00000 0.00006 0.00006 4.29392 R9 2.05471 0.00000 0.00000 0.00000 0.00000 2.05472 R10 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 R11 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R12 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R13 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R14 2.61917 0.00000 0.00000 -0.00003 -0.00003 2.61914 R15 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R16 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 2.12998 -0.00001 0.00000 -0.00004 -0.00004 2.12994 A2 2.07110 0.00000 0.00000 0.00002 0.00002 2.07112 A3 2.05785 0.00000 0.00000 0.00002 0.00002 2.05786 A4 1.78482 0.00002 0.00000 0.00018 0.00018 1.78500 A5 2.09477 0.00000 0.00000 0.00005 0.00005 2.09481 A6 2.10602 0.00000 0.00000 -0.00002 -0.00002 2.10600 A7 1.82361 -0.00001 0.00000 -0.00014 -0.00014 1.82348 A8 1.47777 -0.00001 0.00000 -0.00017 -0.00017 1.47760 A9 1.99808 0.00000 0.00000 0.00002 0.00002 1.99810 A10 1.78482 0.00002 0.00000 0.00018 0.00018 1.78500 A11 2.09477 0.00000 0.00000 0.00005 0.00005 2.09481 A12 2.10602 0.00000 0.00000 -0.00002 -0.00002 2.10600 A13 1.82361 -0.00001 0.00000 -0.00014 -0.00014 1.82348 A14 1.47777 -0.00001 0.00000 -0.00017 -0.00017 1.47760 A15 1.99808 0.00000 0.00000 0.00002 0.00002 1.99810 A16 2.12998 -0.00001 0.00000 -0.00004 -0.00004 2.12994 A17 2.05785 0.00000 0.00000 0.00002 0.00002 2.05786 A18 2.07110 0.00000 0.00000 0.00002 0.00002 2.07112 A19 1.58462 0.00000 0.00000 -0.00006 -0.00006 1.58456 A20 1.59349 0.00000 0.00000 -0.00004 -0.00004 1.59345 A21 1.90451 0.00000 0.00000 -0.00002 -0.00002 1.90449 A22 2.00996 0.00000 0.00000 0.00002 0.00002 2.00998 A23 2.09407 0.00000 0.00000 0.00006 0.00006 2.09412 A24 2.09530 0.00000 0.00000 -0.00002 -0.00002 2.09528 A25 1.90451 0.00000 0.00000 -0.00002 -0.00002 1.90449 A26 1.58462 0.00000 0.00000 -0.00006 -0.00006 1.58456 A27 1.59349 0.00000 0.00000 -0.00004 -0.00004 1.59345 A28 2.09407 0.00000 0.00000 0.00006 0.00006 2.09412 A29 2.09530 0.00000 0.00000 -0.00002 -0.00002 2.09528 A30 2.00996 0.00000 0.00000 0.00002 0.00002 2.00998 D1 -1.01047 0.00001 0.00000 0.00010 0.00010 -1.01037 D2 -3.01607 0.00000 0.00000 0.00012 0.00012 -3.01595 D3 0.57869 0.00000 0.00000 0.00000 0.00000 0.57868 D4 1.89129 0.00000 0.00000 0.00006 0.00006 1.89135 D5 -0.11431 0.00000 0.00000 0.00007 0.00007 -0.11423 D6 -2.80273 0.00000 0.00000 -0.00005 -0.00005 -2.80278 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.90350 0.00000 0.00000 -0.00004 -0.00004 2.90346 D9 -2.90350 0.00000 0.00000 0.00004 0.00004 -2.90346 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.99711 0.00000 0.00000 -0.00002 -0.00002 2.99708 D12 -1.27560 0.00000 0.00000 -0.00001 -0.00001 -1.27561 D13 0.86330 0.00000 0.00000 -0.00005 -0.00005 0.86324 D14 -1.09045 0.00000 0.00000 0.00005 0.00005 -1.09040 D15 0.92003 0.00000 0.00000 0.00007 0.00007 0.92010 D16 3.05893 0.00000 0.00000 0.00002 0.00002 3.05895 D17 0.89816 0.00000 0.00000 0.00003 0.00003 0.89819 D18 2.90864 0.00000 0.00000 0.00005 0.00005 2.90868 D19 -1.23565 0.00000 0.00000 0.00000 0.00000 -1.23565 D20 1.01047 -0.00001 0.00000 -0.00010 -0.00010 1.01037 D21 -1.89129 0.00000 0.00000 -0.00006 -0.00006 -1.89135 D22 3.01607 0.00000 0.00000 -0.00012 -0.00012 3.01595 D23 0.11431 0.00000 0.00000 -0.00007 -0.00007 0.11423 D24 -0.57869 0.00000 0.00000 0.00000 0.00000 -0.57868 D25 2.80273 0.00000 0.00000 0.00005 0.00005 2.80278 D26 -0.86330 0.00000 0.00000 0.00005 0.00005 -0.86324 D27 -2.99711 0.00000 0.00000 0.00002 0.00002 -2.99708 D28 1.27560 0.00000 0.00000 0.00001 0.00001 1.27561 D29 -3.05893 0.00000 0.00000 -0.00002 -0.00002 -3.05895 D30 1.09045 0.00000 0.00000 -0.00005 -0.00005 1.09040 D31 -0.92003 0.00000 0.00000 -0.00007 -0.00007 -0.92010 D32 1.23565 0.00000 0.00000 0.00000 0.00000 1.23565 D33 -0.89816 0.00000 0.00000 -0.00003 -0.00003 -0.89819 D34 -2.90864 0.00000 0.00000 -0.00005 -0.00005 -2.90868 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.78943 0.00000 0.00000 -0.00007 -0.00007 1.78936 D37 -1.80116 0.00000 0.00000 0.00008 0.00008 -1.80108 D38 -1.78943 0.00000 0.00000 0.00007 0.00007 -1.78936 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 2.69260 0.00000 0.00000 0.00014 0.00014 2.69274 D41 1.80116 0.00000 0.00000 -0.00008 -0.00008 1.80108 D42 -2.69260 0.00000 0.00000 -0.00014 -0.00014 -2.69274 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000355 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-8.893504D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3831 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4072 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2722 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0873 -DE/DX = 0.0 ! ! R6 R(2,16) 1.084 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3831 -DE/DX = 0.0 ! ! R8 R(3,10) 2.2722 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0873 -DE/DX = 0.0 ! ! R10 R(3,15) 1.084 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0891 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0863 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0842 -DE/DX = 0.0 ! ! R14 R(7,10) 1.386 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0863 -DE/DX = 0.0 ! ! R16 R(10,12) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,4) 122.0391 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6655 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.906 -DE/DX = 0.0 ! ! A4 A(1,2,7) 102.2626 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.0213 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.6662 -DE/DX = 0.0 ! ! A7 A(7,2,14) 104.4853 -DE/DX = 0.0 ! ! A8 A(7,2,16) 84.6701 -DE/DX = 0.0 ! ! A9 A(14,2,16) 114.4816 -DE/DX = 0.0 ! ! A10 A(4,3,10) 102.2626 -DE/DX = 0.0 ! ! A11 A(4,3,13) 120.0213 -DE/DX = 0.0 ! ! A12 A(4,3,15) 120.6662 -DE/DX = 0.0 ! ! A13 A(10,3,13) 104.4853 -DE/DX = 0.0 ! ! A14 A(10,3,15) 84.6701 -DE/DX = 0.0 ! ! A15 A(13,3,15) 114.4816 -DE/DX = 0.0 ! ! A16 A(1,4,3) 122.0391 -DE/DX = 0.0 ! ! A17 A(1,4,6) 117.906 -DE/DX = 0.0 ! ! A18 A(3,4,6) 118.6655 -DE/DX = 0.0 ! ! A19 A(2,7,8) 90.7919 -DE/DX = 0.0 ! ! A20 A(2,7,9) 91.3004 -DE/DX = 0.0 ! ! A21 A(2,7,10) 109.1207 -DE/DX = 0.0 ! ! A22 A(8,7,9) 115.1623 -DE/DX = 0.0 ! ! A23 A(8,7,10) 119.9813 -DE/DX = 0.0 ! ! A24 A(9,7,10) 120.0521 -DE/DX = 0.0 ! ! A25 A(3,10,7) 109.1207 -DE/DX = 0.0 ! ! A26 A(3,10,11) 90.7919 -DE/DX = 0.0 ! ! A27 A(3,10,12) 91.3004 -DE/DX = 0.0 ! ! A28 A(7,10,11) 119.9813 -DE/DX = 0.0 ! ! A29 A(7,10,12) 120.0521 -DE/DX = 0.0 ! ! A30 A(11,10,12) 115.1623 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.8959 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -172.808 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.1564 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 108.3629 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -6.5492 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -160.5847 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 166.3584 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.3584 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 171.7216 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -73.0868 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 49.4632 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -62.478 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 52.7137 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 175.2637 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 51.461 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) 166.6527 -DE/DX = 0.0 ! ! D19 D(16,2,7,10) -70.7973 -DE/DX = 0.0 ! ! D20 D(10,3,4,1) 57.8959 -DE/DX = 0.0 ! ! D21 D(10,3,4,6) -108.3629 -DE/DX = 0.0 ! ! D22 D(13,3,4,1) 172.808 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) 6.5492 -DE/DX = 0.0 ! ! D24 D(15,3,4,1) -33.1564 -DE/DX = 0.0 ! ! D25 D(15,3,4,6) 160.5847 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -49.4632 -DE/DX = 0.0 ! ! D27 D(4,3,10,11) -171.7216 -DE/DX = 0.0 ! ! D28 D(4,3,10,12) 73.0868 -DE/DX = 0.0 ! ! D29 D(13,3,10,7) -175.2637 -DE/DX = 0.0 ! ! D30 D(13,3,10,11) 62.478 -DE/DX = 0.0 ! ! D31 D(13,3,10,12) -52.7137 -DE/DX = 0.0 ! ! D32 D(15,3,10,7) 70.7973 -DE/DX = 0.0 ! ! D33 D(15,3,10,11) -51.461 -DE/DX = 0.0 ! ! D34 D(15,3,10,12) -166.6527 -DE/DX = 0.0 ! ! D35 D(2,7,10,3) 0.0 -DE/DX = 0.0 ! ! D36 D(2,7,10,11) 102.5267 -DE/DX = 0.0 ! ! D37 D(2,7,10,12) -103.1988 -DE/DX = 0.0 ! ! D38 D(8,7,10,3) -102.5267 -DE/DX = 0.0 ! ! D39 D(8,7,10,11) 0.0 -DE/DX = 0.0 ! ! D40 D(8,7,10,12) 154.2745 -DE/DX = 0.0 ! ! D41 D(9,7,10,3) 103.1988 -DE/DX = 0.0 ! ! D42 D(9,7,10,11) -154.2745 -DE/DX = 0.0 ! ! D43 D(9,7,10,12) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RB3LYP|6-31G(d)|C6H10|AO2013|27-No v-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,0.2527635362,-1.3366899907,0.7035 7512|C,-0.5035542889,-0.440862253,1.4372868959|C,-0.5035542889,-0.4408 62253,-1.4372868959|C,0.2527635362,-1.3366899907,-0.70357512|H,1.02956 9429,-1.9049154396,1.2132950512|H,1.029569429,-1.9049154396,-1.2132950 512|C,0.2658451822,1.563390926,0.6930030759|H,-0.5185285518,2.08310198 42,1.2358370634|H,1.1955950041,1.4359945776,1.2359486334|C,0.265845182 2,1.563390926,-0.6930030759|H,-0.5185285518,2.0831019842,-1.2358370634 |H,1.1955950041,1.4359945776,-1.2359486334|H,-0.3913334676,-0.39108049 75,-2.5176418672|H,-0.3913334676,-0.3910804975,2.5176418672|H,-1.46271 87411,-0.0953042049,-1.0688795281|H,-1.4627187411,-0.0953042049,1.0688 795281||Version=EM64W-G09RevD.01|State=1-A'|HF=-234.5438974|RMSD=1.078 e-009|RMSF=4.180e-006|ZeroPoint=0.1405776|Thermal=0.1469958|Dipole=0.0 014891,0.1551407,0.|DipoleDeriv=0.0057809,-0.1061757,0.2158229,-0.1465 058,-0.1847581,0.0888225,0.0432384,-0.0959018,-0.0028624,0.0241696,-0. 0062932,-0.0406765,-0.0217013,0.0874333,-0.0485154,0.0348018,0.0147311 ,0.0897373,0.0241696,-0.0062932,0.0406765,-0.0217013,0.0874333,0.04851 53,-0.0348018,-0.0147311,0.0897373,0.0057809,-0.1061757,-0.2158229,-0. 1465058,-0.1847581,-0.0888225,-0.0432384,0.0959018,-0.0028624,-0.02345 99,0.1316976,-0.0840823,0.080882,0.0326777,0.0236494,-0.0522099,0.0485 734,0.0059701,-0.0234599,0.1316976,0.0840823,0.080882,0.0326777,-0.023 6494,0.0522099,-0.0485734,0.0059701,0.0663649,-0.11081,0.0439171,-0.05 79956,-0.1285161,-0.0450048,0.0084289,0.086617,0.0371313,-0.0238074,0. 0455838,0.0288084,0.0628813,0.0337553,-0.0831898,0.0276501,-0.0641748, 0.0030405,-0.0504494,0.0169556,-0.057256,0.0163215,0.0377734,-0.004548 6,-0.0480949,-0.0353151,-0.002687,0.0663649,-0.11081,-0.0439171,-0.057 9956,-0.1285161,0.0450048,-0.0084289,-0.086617,0.0371313,-0.0238074,0. 0455838,-0.0288084,0.0628813,0.0337553,0.0831898,-0.0276501,0.0641748, 0.0030405,-0.0504494,0.0169556,0.057256,0.0163215,0.0377734,0.0045486, 0.0480948,0.0353152,-0.002687,0.0564672,0.0030254,-0.0201028,0.0170133 ,0.0729274,-0.044451,-0.0009075,0.0078193,-0.1232743,0.0564672,0.00302 54,0.0201028,0.0170133,0.0729274,0.044451,0.0009075,-0.0078193,-0.1232 743,-0.0550658,0.0260163,0.0129452,0.0491045,0.0487071,-0.0257299,0.06 35585,-0.0253152,-0.0070556,-0.0550658,0.0260163,-0.0129452,0.0491045, 0.0487071,0.0257299,-0.0635585,0.0253152,-0.0070556|Polar=50.1944778,- 6.1103321,76.4168469,0.,0.,80.7505653|PG=CS [X(C6H10)]|NImag=1||0.4577 0233,-0.28642890,0.40610760,0.02288789,0.02995338,0.66684913,-0.189139 52,0.14251049,0.07596938,0.53756938,0.12234154,-0.17455545,-0.05675308 ,-0.25590510,0.24513031,0.08817934,-0.11848725,-0.18788064,0.02674596, 0.12352174,0.66419094,0.01208199,-0.00338801,-0.01897510,-0.00357071,0 .00540785,0.00517829,0.53756938,-0.02050385,0.01737084,0.06833173,0.00 540785,-0.05295035,-0.00599885,-0.25590510,0.24513031,-0.01594166,0.01 779287,-0.03489512,-0.00517829,0.00599885,-0.00413687,-0.02674596,-0.1 2352174,0.66419094,-0.10261253,0.03288981,0.03394498,0.01208199,-0.020 50385,0.01594166,-0.18913952,0.12234154,-0.08817934,0.45770233,0.03288 981,-0.07865107,-0.01825967,-0.00338801,0.01737084,-0.01779287,0.14251 049,-0.17455545,0.11848725,-0.28642890,0.40610760,-0.03394498,0.018259 67,-0.31148772,0.01897510,-0.06833173,-0.03489512,-0.07596938,0.056753 08,-0.18788064,-0.02288789,-0.02995338,0.66684913,-0.18612690,0.113625 64,-0.09717806,-0.01150735,0.01092179,-0.00850083,0.00289343,0.0029690 0,-0.00040335,0.00155509,0.00015300,0.00436496,0.19392474,0.11126656,- 0.12092102,0.06027288,0.01643781,-0.00377556,0.01060715,0.00249411,0.0 0576912,-0.00076937,-0.00074897,0.00264648,0.00171859,-0.12672621,0.12 068183,-0.09346569,0.06261863,-0.11746335,0.01520428,-0.00896650,0.010 04985,0.00167790,-0.00170889,-0.00551447,-0.02440502,0.01869067,-0.012 47887,0.09974994,-0.06894111,0.12478982,0.00155509,0.00015300,-0.00436 496,0.00289343,0.00296900,0.00040335,-0.01150735,0.01092179,0.00850083 ,-0.18612690,0.11362564,0.09717806,-0.00047696,-0.00223881,0.00032011, 0.19392474,-0.00074897,0.00264648,-0.00171859,0.00249411,0.00576912,0. 00076937,0.01643781,-0.00377556,-0.01060715,0.11126656,-0.12092102,-0. 06027288,-0.00223881,-0.00196332,0.00001075,-0.12672621,0.12068183,0.0 2440502,-0.01869067,-0.01247887,-0.00167790,0.00170889,-0.00551447,-0. 01520428,0.00896650,0.01004985,0.09346569,-0.06261863,-0.11746335,-0.0 0032011,-0.00001075,0.00111976,-0.09974994,0.06894111,0.12478982,0.004 28195,-0.00585438,-0.01151665,-0.01290638,0.02024547,-0.00445397,-0.00 268030,0.01217691,-0.00296715,0.00647324,-0.00133651,0.01231819,-0.000 74432,-0.00046696,-0.00013250,-0.00024221,-0.00049133,0.00005951,0.585 87043,0.01345507,-0.03286376,-0.03902043,0.00229547,0.05632302,-0.0120 8758,-0.00099887,0.02901125,-0.00490815,0.01065890,-0.01378573,0.03137 402,-0.00118467,-0.00157055,-0.00030326,-0.00078749,-0.00097946,0.0004 0328,-0.18033406,0.16490580,-0.01942403,0.02513109,0.04329270,-0.00327 761,-0.06924793,-0.00877365,0.00006319,-0.06116484,-0.00373433,-0.0176 2324,0.01674603,-0.04526306,0.00172868,0.00200511,0.00028233,0.0014834 7,0.00237429,-0.00025663,0.04579587,0.11882269,0.66810053,-0.00104313, 0.00071555,0.00259032,0.00061674,-0.00755430,-0.00113254,0.00011274,-0 .00351014,-0.00038429,-0.00111908,0.00069403,-0.00286674,0.00032507,0. 00017864,0.00002998,0.00010174,0.00013625,-0.00004772,-0.20441844,0.11 112353,0.09510990,0.21309558,-0.00260217,0.00162115,0.00391431,0.00326 170,-0.01354434,-0.00116115,0.00024884,-0.00524937,0.00033106,-0.00191 125,0.00052919,-0.00484347,0.00019789,0.00029466,0.00015399,0.00016534 ,0.00029316,0.00004845,0.11394922,-0.09267343,-0.08333908,-0.11413248, 0.10141940,0.00018550,-0.00039716,-0.00085455,-0.00016389,0.00258844,0 .00101877,0.00031097,0.00093627,-0.00073542,0.00026539,0.00027315,0.00 085477,-0.00008161,-0.00006079,0.00003506,-0.00005351,-0.00005255,-0.0 0003233,0.09622536,-0.07255540,-0.12105728,-0.10983116,0.07569666,0.12 941044,0.00063103,0.00156448,0.00162030,-0.00261599,-0.00309930,-0.000 06187,0.00027323,-0.00107536,0.00043528,-0.00040737,0.00032100,-0.0016 7212,0.00001284,-0.00015337,-0.00001042,0.00002758,0.00005339,0.000025 40,-0.27202399,0.04299363,-0.12925139,-0.01478636,0.00082123,-0.010712 78,0.28130155,-0.00381361,0.00281408,0.00578240,-0.00823235,-0.0140595 2,-0.00134188,0.00031619,-0.00576480,-0.00060069,-0.00125457,0.0019537 5,-0.00488044,0.00027601,0.00010656,0.00010459,0.00012278,0.00016676,- 0.00008186,0.04064581,-0.02964134,0.00160186,0.01188611,-0.00054119,0. 00878497,-0.04197833,0.03667497,0.00058492,-0.00093743,-0.00077558,0.0 0242722,0.00237089,0.00089360,-0.00001808,0.00094241,-0.00063579,0.000 20508,-0.00017375,0.00066228,-0.00006214,-0.00003962,0.00008987,-0.000 00256,-0.00009418,-0.00002206,-0.12314930,0.01017140,-0.12331105,0.014 08788,-0.00038522,0.00887369,0.13430619,-0.01717330,0.13177625,0.00647 324,-0.00133651,-0.01231819,-0.00268030,0.01217691,0.00296715,-0.01290 638,0.02024547,0.00445397,0.00428195,-0.00585438,0.01151665,-0.0002422 1,-0.00049133,-0.00005951,-0.00074432,-0.00046696,0.00013250,-0.104287 53,0.01287863,0.01620699,0.00365422,0.00035976,0.02560068,0.00422548,0 .00054724,-0.02843249,0.58587043,0.01065890,-0.01378573,-0.03137402,-0 .00099887,0.02901125,0.00490815,0.00229547,0.05632302,0.01208758,0.013 45507,-0.03286376,0.03902043,-0.00078749,-0.00097946,-0.00040328,-0.00 118467,-0.00157055,0.00030326,0.01287863,-0.07377183,0.04306773,0.0008 3379,0.00553000,-0.01463092,0.00082343,0.00573267,0.00621245,-0.180334 06,0.16490580,0.01762324,-0.01674603,-0.04526306,-0.00006319,0.0611648 4,-0.00373433,0.00327761,0.06924793,-0.00877365,0.01942403,-0.02513109 ,0.04329270,-0.00148347,-0.00237429,-0.00025663,-0.00172868,-0.0020051 1,0.00028233,-0.01620699,-0.04306773,-0.37995103,0.00233922,0.00913667 ,-0.01411085,0.00391058,0.00727293,-0.01402080,-0.04579587,-0.11882269 ,0.66810053,-0.00111908,0.00069403,0.00286674,0.00011274,-0.00351014,0 .00038429,0.00061674,-0.00755430,0.00113254,-0.00104313,0.00071555,-0. 00259032,0.00010174,0.00013625,0.00004772,0.00032507,0.00017864,-0.000 02998,0.00365422,0.00083379,-0.00233922,0.00021807,-0.00255526,0.00011 033,0.00197537,0.00214866,-0.00017852,-0.20441844,0.11112353,-0.095109 90,0.21309558,-0.00191125,0.00052919,0.00484347,0.00024884,-0.00524937 ,-0.00033106,0.00326170,-0.01354434,0.00116115,-0.00260217,0.00162115, -0.00391431,0.00016534,0.00029316,-0.00004845,0.00019789,0.00029466,-0 .00015399,0.00035976,0.00553000,-0.00913667,-0.00255526,-0.00398349,0. 00091240,0.00134255,0.00575876,-0.00185467,0.11394922,-0.09267343,0.08 333908,-0.11413248,0.10141940,-0.00026539,-0.00027315,0.00085477,-0.00 031097,-0.00093627,-0.00073542,0.00016389,-0.00258844,0.00101877,-0.00 018550,0.00039716,-0.00085455,0.00005351,0.00005255,-0.00003233,0.0000 8161,0.00006079,0.00003506,-0.02560068,0.01463092,-0.01411085,-0.00011 033,-0.00091240,0.00169920,0.00111491,0.00117077,-0.00518610,-0.096225 36,0.07255540,-0.12105728,0.10983116,-0.07569666,0.12941044,-0.0004073 7,0.00032100,0.00167212,0.00027323,-0.00107536,-0.00043528,-0.00261599 ,-0.00309930,0.00006187,0.00063103,0.00156448,-0.00162030,0.00002758,0 .00005339,-0.00002540,0.00001284,-0.00015337,0.00001042,0.00422548,0.0 0082343,-0.00391058,0.00197537,0.00134255,-0.00111491,0.00087021,-0.00 174583,0.00044689,-0.27202399,0.04299363,0.12925139,-0.01478636,0.0008 2123,0.01071278,0.28130155,-0.00125457,0.00195375,0.00488044,0.0003161 9,-0.00576480,0.00060069,-0.00823235,-0.01405952,0.00134188,-0.0038136 1,0.00281408,-0.00578240,0.00012278,0.00016676,0.00008186,0.00027601,0 .00010656,-0.00010459,0.00054724,0.00573267,-0.00727293,0.00214866,0.0 0575876,-0.00117077,-0.00174583,-0.00434219,0.00080378,0.04064581,-0.0 2964134,-0.00160186,0.01188611,-0.00054119,-0.00878497,-0.04197833,0.0 3667497,-0.00020508,0.00017375,0.00066228,0.00001808,-0.00094241,-0.00 063579,-0.00242722,-0.00237089,0.00089360,-0.00058492,0.00093743,-0.00 077558,0.00000256,0.00009418,-0.00002206,0.00006214,0.00003962,0.00008 987,0.02843249,-0.00621245,-0.01402080,0.00017852,0.00185467,-0.005186 10,-0.00044689,-0.00080378,0.00176592,0.12314930,-0.01017140,-0.123311 05,-0.01408788,0.00038522,0.00887369,-0.13430619,0.01717330,0.13177625 ,0.00204512,0.00450625,-0.00195515,-0.00132730,0.00101590,-0.00027633, -0.05420412,0.01156081,0.03400292,0.00376430,-0.00073724,-0.01791201,0 .00015432,0.00016692,-0.00066676,-0.00117420,-0.00273127,-0.00022794,- 0.00050389,-0.00116922,0.00089748,-0.00004357,-0.00000723,-0.00014208, 0.00009237,0.00005686,-0.00015789,0.00031546,-0.00067739,-0.00420877,0 .00008468,0.00021016,0.00011920,-0.00003162,0.00048211,-0.00001462,0.0 4980686,0.00723190,0.00021537,0.00022645,-0.00051408,-0.00058611,-0.00 158264,0.00944295,-0.03904856,0.00944390,-0.00362811,0.00305883,0.0244 0775,0.00022098,0.00023445,0.00148220,-0.00335972,-0.00246221,-0.00081 769,-0.00047999,-0.00102610,0.00013862,-0.00004624,0.00002315,-0.00016 204,0.00000239,-0.00014710,-0.00016631,0.00132994,0.00089535,-0.005291 45,0.00047138,0.00004847,-0.00001058,-0.00014294,0.00074858,-0.0000365 7,-0.01095692,0.03666075,-0.00103557,0.00298613,0.00042722,-0.00038268 ,-0.00013269,0.00010870,0.03455267,0.01753816,-0.33661822,0.00383729,- 0.00225762,-0.01204179,0.00009512,-0.00003696,-0.00073820,-0.00094269, -0.00059447,0.00097402,-0.00009199,0.00011976,-0.00024330,-0.00005937, -0.00004098,0.00005360,0.00000357,-0.00009927,0.00003227,0.00060121,0. 00039210,-0.00023767,0.00005211,-0.00036301,-0.00009509,-0.00042148,-0 .00006837,0.00000727,-0.03578292,-0.01822279,0.35537895,0.00376430,-0. 00073724,0.01791201,-0.05420412,0.01156081,-0.03400292,-0.00132730,0.0 0101590,0.00027633,0.00204512,0.00450625,0.00195515,-0.00117420,-0.002 73127,0.00022794,0.00015432,0.00016692,0.00066676,0.00031546,-0.000677 39,0.00420877,0.00008468,0.00021016,-0.00011920,-0.00003162,0.00048211 ,0.00001462,-0.00050389,-0.00116922,-0.00089748,-0.00004357,-0.0000072 3,0.00014208,0.00009237,0.00005686,0.00015789,0.00031324,0.00000654,-0 .00002513,0.04980686,-0.00362811,0.00305883,-0.02440775,0.00944295,-0. 03904856,-0.00944390,-0.00051408,-0.00058611,0.00158264,0.00723190,0.0 0021537,-0.00022645,-0.00335972,-0.00246221,0.00081769,0.00022098,0.00 023445,-0.00148220,0.00132994,0.00089535,0.00529145,0.00047138,0.00004 847,0.00001058,-0.00014294,0.00074858,0.00003657,-0.00047999,-0.001026 10,-0.00013862,-0.00004624,0.00002315,0.00016204,0.00000239,-0.0001471 0,0.00016631,0.00000654,0.00065368,0.00010784,-0.01095692,0.03666075,- 0.00383729,0.00225762,-0.01204179,-0.03455267,-0.01753816,-0.33661822, 0.00038268,0.00013269,0.00010870,0.00103557,-0.00298613,0.00042722,0.0 0094269,0.00059447,0.00097402,-0.00009512,0.00003696,-0.00073820,-0.00 060121,-0.00039210,-0.00023767,-0.00005211,0.00036301,-0.00009509,0.00 042148,0.00006837,0.00000727,0.00009199,-0.00011976,-0.00024330,0.0000 5937,0.00004098,0.00005360,-0.00000357,0.00009927,0.00003227,0.0000251 3,-0.00010784,-0.00007995,0.03578292,0.01822279,0.35537895,0.00092924, -0.00201165,-0.00176007,0.00034263,0.00333194,0.00072873,-0.27593846,0 .10167685,0.09166503,-0.00901575,0.00277643,0.01139556,-0.00017981,-0. 00032437,-0.00016575,0.00145694,0.00314760,-0.00167319,-0.00086246,-0. 00272646,0.00470700,0.00014026,0.00020775,-0.00010585,0.00015796,0.000 47129,0.00001641,-0.00615125,-0.00718428,-0.00562472,0.00108610,0.0004 4395,0.00037323,0.00029770,0.00007162,0.00008825,0.00023395,0.00084676 ,-0.00030577,0.00047439,-0.00042483,0.00009436,0.28653962,-0.00035242, -0.00455803,-0.00765288,-0.00035918,0.00657188,0.00082259,0.08698217,- 0.05064237,-0.02699750,0.02340007,-0.01098222,-0.00098137,-0.00049319, -0.00058130,-0.00016127,0.00613767,0.00206040,0.00342762,-0.00224557,- 0.00349113,0.00692253,0.00034232,0.00036510,-0.00015236,0.00026902,0.0 0077510,0.00007355,-0.01092416,-0.01259476,-0.00806006,-0.00073184,0.0 0010878,0.00002047,0.00000400,-0.00023508,-0.00021343,-0.00127554,0.00 118754,0.00078181,-0.00045074,-0.00045609,0.00010963,-0.10045042,0.071 80575,0.00105404,-0.00162799,-0.00330275,-0.00286364,0.00246253,-0.000 65562,0.09086919,-0.02303259,-0.09268172,-0.01319975,0.00201348,0.0143 5733,0.00041456,0.00009478,0.00012603,-0.00067755,0.00320684,-0.000960 83,-0.00124850,-0.00151445,0.00175069,0.00009029,-0.00003093,-0.000024 14,0.00009256,0.00016390,-0.00001767,-0.00313751,-0.00453950,-0.002466 57,-0.00005815,0.00078557,0.00015023,-0.00022520,-0.00003143,-0.000132 09,0.02645542,-0.00935993,-0.00720761,0.00015569,-0.00005892,0.0002797 9,-0.09857733,0.03176465,0.09259175,-0.00901575,0.00277643,-0.01139556 ,-0.27593846,0.10167685,-0.09166503,0.00034263,0.00333194,-0.00072873, 0.00092924,-0.00201165,0.00176007,0.00145694,0.00314760,0.00167319,-0. 00017981,-0.00032437,0.00016575,-0.00615125,-0.00718428,0.00562472,0.0 0108610,0.00044395,-0.00037323,0.00029770,0.00007162,-0.00008825,-0.00 086246,-0.00272646,-0.00470700,0.00014026,0.00020775,0.00010585,0.0001 5796,0.00047129,-0.00001641,0.00047439,-0.00042483,-0.00009436,0.00023 395,0.00084676,0.00030577,0.00048893,0.00014782,0.00085590,0.28653962, 0.02340007,-0.01098222,0.00098137,0.08698217,-0.05064237,0.02699750,-0 .00035918,0.00657188,-0.00082259,-0.00035242,-0.00455803,0.00765288,0. 00613767,0.00206040,-0.00342762,-0.00049319,-0.00058130,0.00016127,-0. 01092416,-0.01259476,0.00806006,-0.00073184,0.00010878,-0.00002047,0.0 0000400,-0.00023508,0.00021343,-0.00224557,-0.00349113,-0.00692253,0.0 0034232,0.00036510,0.00015236,0.00026902,0.00077510,-0.00007355,-0.000 45074,-0.00045609,-0.00010963,-0.00127554,0.00118754,-0.00078181,0.000 14782,0.00066645,-0.00029601,-0.10045042,0.07180575,0.01319975,-0.0020 1348,0.01435733,-0.09086919,0.02303259,-0.09268172,0.00286364,-0.00246 253,-0.00065562,-0.00105404,0.00162799,-0.00330275,0.00067755,-0.00320 684,-0.00096083,-0.00041456,-0.00009478,0.00012603,0.00313751,0.004539 50,-0.00246657,0.00005815,-0.00078557,0.00015023,0.00022520,0.00003143 ,-0.00013209,0.00124850,0.00151445,0.00175069,-0.00009029,0.00003093,- 0.00002414,-0.00009256,-0.00016390,-0.00001767,-0.00015569,0.00005892, 0.00027979,-0.02645542,0.00935993,-0.00720761,-0.00085590,0.00029601,- 0.00180683,0.09857733,-0.03176465,0.09259175||0.00000432,0.00001107,-0 .00000046,-0.00000699,-0.00000386,0.00000780,-0.00000699,-0.00000386,- 0.00000780,0.00000432,0.00001107,0.00000046,0.00000023,0.00000124,-0.0 0000145,0.00000023,0.00000124,0.00000145,0.00000607,-0.00000090,-0.000 00213,0.00000066,0.00000040,-0.00000248,-0.00000184,0.00000290,0.00000 119,0.00000607,-0.00000090,0.00000213,0.00000066,0.00000040,0.00000248 ,-0.00000184,0.00000290,-0.00000119,-0.00000242,-0.00000628,0.00000097 ,-0.00000242,-0.00000628,-0.00000097,-0.00000001,-0.00000456,-0.000004 51,-0.00000001,-0.00000456,0.00000451|||@ HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 12:44:27 2015.