Entering Link 1 = C:\G09W\l1.exe PID= 3148. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 30-Nov-2012 ****************************************** %chk=H:\desktop\1.PhysComp\Day 4\Chair4\chair_ts_berny_631G_maw.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check --------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,40=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,116=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=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=5,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ opt_chair_berny_631G_maw ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.41273 0.00088 -0.27772 H 1.80439 0.0013 -1.27975 C 0.97832 -1.2056 0.25659 H 1.30224 -2.12487 -0.19922 H 0.82448 -1.27767 1.31731 C 0.97665 1.20672 0.25689 H 0.82203 1.27835 1.31752 H 1.29978 2.12661 -0.19824 C -1.41275 -0.00081 0.27766 H -1.80467 -0.00078 1.27957 C -0.9767 -1.20683 -0.25651 H -1.29994 -2.12653 0.19902 H -0.82263 -1.27872 -1.31721 C -0.97818 1.2056 -0.25688 H -0.82361 1.27749 -1.3175 H -1.30246 2.12504 0.19833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0212 calculate D2E/DX2 analytically ! ! R7 R(3,12) 2.458 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.3928 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.4576 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.3929 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R13 R(6,14) 2.0212 calculate D2E/DX2 analytically ! ! R14 R(6,15) 2.3926 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.4579 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.3927 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.4578 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.191 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1866 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5083 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0071 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8705 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8506 calculate D2E/DX2 analytically ! ! A7 A(1,3,12) 127.317 calculate D2E/DX2 analytically ! ! A8 A(1,3,13) 90.5115 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 113.8337 calculate D2E/DX2 analytically ! ! A10 A(4,3,12) 87.0778 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 85.5182 calculate D2E/DX2 analytically ! ! A12 A(5,3,12) 82.2564 calculate D2E/DX2 analytically ! ! A13 A(5,3,13) 122.657 calculate D2E/DX2 analytically ! ! A14 A(12,3,13) 43.5765 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 118.8813 calculate D2E/DX2 analytically ! ! A16 A(1,6,8) 119.0137 calculate D2E/DX2 analytically ! ! A17 A(1,6,14) 101.8464 calculate D2E/DX2 analytically ! ! A18 A(1,6,15) 90.4951 calculate D2E/DX2 analytically ! ! A19 A(1,6,16) 127.3151 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 113.8189 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 122.6441 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 82.2501 calculate D2E/DX2 analytically ! ! A23 A(8,6,15) 85.5461 calculate D2E/DX2 analytically ! ! A24 A(8,6,16) 87.075 calculate D2E/DX2 analytically ! ! A25 A(15,6,16) 43.5785 calculate D2E/DX2 analytically ! ! A26 A(10,9,11) 118.1936 calculate D2E/DX2 analytically ! ! A27 A(10,9,14) 118.1808 calculate D2E/DX2 analytically ! ! A28 A(11,9,14) 120.5137 calculate D2E/DX2 analytically ! ! A29 A(3,11,9) 101.8562 calculate D2E/DX2 analytically ! ! A30 A(4,11,5) 43.5821 calculate D2E/DX2 analytically ! ! A31 A(4,11,9) 127.3288 calculate D2E/DX2 analytically ! ! A32 A(4,11,12) 87.1007 calculate D2E/DX2 analytically ! ! A33 A(4,11,13) 82.2429 calculate D2E/DX2 analytically ! ! A34 A(5,11,9) 90.5197 calculate D2E/DX2 analytically ! ! A35 A(5,11,12) 85.5485 calculate D2E/DX2 analytically ! ! A36 A(5,11,13) 122.6474 calculate D2E/DX2 analytically ! ! A37 A(9,11,12) 119.0079 calculate D2E/DX2 analytically ! ! A38 A(9,11,13) 118.8662 calculate D2E/DX2 analytically ! ! A39 A(12,11,13) 113.8222 calculate D2E/DX2 analytically ! ! A40 A(6,14,9) 101.8422 calculate D2E/DX2 analytically ! ! A41 A(7,14,8) 43.5785 calculate D2E/DX2 analytically ! ! A42 A(7,14,9) 90.4916 calculate D2E/DX2 analytically ! ! A43 A(7,14,15) 122.6415 calculate D2E/DX2 analytically ! ! A44 A(7,14,16) 85.5494 calculate D2E/DX2 analytically ! ! A45 A(8,14,9) 127.3119 calculate D2E/DX2 analytically ! ! A46 A(8,14,15) 82.2482 calculate D2E/DX2 analytically ! ! A47 A(8,14,16) 87.0781 calculate D2E/DX2 analytically ! ! A48 A(9,14,15) 118.8827 calculate D2E/DX2 analytically ! ! A49 A(9,14,16) 119.0126 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 113.8202 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0466 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.489 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.2406 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) -92.4015 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,13) -67.1116 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,4) 177.7419 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,5) -35.8156 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,11) 68.4547 calculate D2E/DX2 analytically ! ! D9 D(6,1,3,12) 67.2939 calculate D2E/DX2 analytically ! ! D10 D(6,1,3,13) 92.5838 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -164.5282 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -18.0858 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,14) 91.2211 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,15) 67.095 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,16) 92.363 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) 35.7756 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) -177.782 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,14) -68.4751 calculate D2E/DX2 analytically ! ! D19 D(3,1,6,15) -92.6012 calculate D2E/DX2 analytically ! ! D20 D(3,1,6,16) -67.3332 calculate D2E/DX2 analytically ! ! D21 D(1,3,11,9) -54.9466 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 54.9847 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,3) -91.2546 calculate D2E/DX2 analytically ! ! D24 D(10,9,11,4) -92.4231 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,5) -67.1262 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,12) 18.0712 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,13) 164.4822 calculate D2E/DX2 analytically ! ! D28 D(14,9,11,3) 68.4467 calculate D2E/DX2 analytically ! ! D29 D(14,9,11,4) 67.2782 calculate D2E/DX2 analytically ! ! D30 D(14,9,11,5) 92.575 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,12) 177.7725 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,13) -35.8165 calculate D2E/DX2 analytically ! ! D33 D(10,9,14,6) 91.242 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,7) 67.1163 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,8) 92.3832 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,15) -164.512 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,16) -18.0664 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,6) -68.4618 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,7) -92.5875 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,8) -67.3206 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 35.7842 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.7702 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412728 0.000884 -0.277720 2 1 0 1.804392 0.001304 -1.279746 3 6 0 0.978317 -1.205601 0.256589 4 1 0 1.302242 -2.124865 -0.199218 5 1 0 0.824482 -1.277670 1.317306 6 6 0 0.976647 1.206724 0.256885 7 1 0 0.822035 1.278353 1.317518 8 1 0 1.299779 2.126614 -0.198240 9 6 0 -1.412747 -0.000813 0.277657 10 1 0 -1.804673 -0.000782 1.279572 11 6 0 -0.976701 -1.206835 -0.256508 12 1 0 -1.299942 -2.126527 0.199020 13 1 0 -0.822633 -1.278719 -1.317210 14 6 0 -0.978179 1.205599 -0.256876 15 1 0 -0.823612 1.277494 -1.317496 16 1 0 -1.302464 2.125044 0.198325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389174 2.121165 0.000000 4 H 2.130066 2.437271 1.075981 0.000000 5 H 2.127168 3.056252 1.074235 1.801621 0.000000 6 C 1.389252 2.121188 2.412326 3.378392 2.705525 7 H 2.127352 3.056413 2.705553 3.756724 2.556024 8 H 2.130212 2.437465 3.378441 4.251480 3.756586 9 C 2.879541 3.574282 2.677525 3.479968 2.777846 10 H 3.574469 4.424417 3.200487 4.043695 2.923068 11 C 2.677388 3.200170 2.021228 2.457568 2.392942 12 H 3.480192 4.043674 2.458024 2.632481 2.546429 13 H 2.777546 2.922519 2.392824 2.545774 3.107035 14 C 2.677351 3.199889 3.147285 4.036785 3.448806 15 H 2.777064 2.921727 3.448253 4.164835 4.023340 16 H 3.480078 4.043207 4.037146 5.000426 4.165871 6 7 8 9 10 6 C 0.000000 7 H 1.074233 0.000000 8 H 1.075988 1.801475 0.000000 9 C 2.677271 2.777017 3.479974 0.000000 10 H 3.199953 2.921852 4.043188 1.075843 0.000000 11 C 3.147127 3.448067 4.037033 1.389230 2.121236 12 H 4.036926 4.164976 5.000557 2.130157 2.437445 13 H 3.448566 4.023100 4.165695 2.127176 3.056272 14 C 2.021211 2.392651 2.457804 1.389246 2.121113 15 H 2.392617 3.106679 2.546080 2.127361 3.056343 16 H 2.457862 2.546168 2.632287 2.130193 2.437303 11 12 13 14 15 11 C 0.000000 12 H 1.076023 0.000000 13 H 1.074240 1.801543 0.000000 14 C 2.412434 3.378526 2.705612 0.000000 15 H 2.705739 3.756870 2.556213 1.074233 0.000000 16 H 3.378522 4.251572 3.756685 1.075987 1.801487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412728 -0.000884 0.277720 2 1 0 1.804392 -0.001303 1.279746 3 6 0 0.978317 1.205601 -0.256589 4 1 0 1.302242 2.124865 0.199218 5 1 0 0.824482 1.277670 -1.317306 6 6 0 0.976647 -1.206724 -0.256885 7 1 0 0.822035 -1.278353 -1.317518 8 1 0 1.299779 -2.126614 0.198240 9 6 0 -1.412747 0.000813 -0.277657 10 1 0 -1.804673 0.000782 -1.279572 11 6 0 -0.976701 1.206835 0.256508 12 1 0 -1.299942 2.126527 -0.199020 13 1 0 -0.822633 1.278719 1.317210 14 6 0 -0.978179 -1.205599 0.256876 15 1 0 -0.823612 -1.277494 1.317496 16 1 0 -1.302464 -2.125044 -0.198325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906479 4.0317252 2.4708663 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7386367494 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. 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. Keep R1 ints in memory in canonical form, NReq=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554470339 A.U. after 13 cycles Convg = 0.5056D-08 -V/T = 2.0088 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.34D-01 2.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 2.31D-02 5.89D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 1.21D-04 3.30D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.62D-07 9.09D-05. 15 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.23D-10 2.08D-06. Inverted reduced A of dimension 195 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -10.18064 -10.18063 -10.18063 -10.18062 -10.16430 Alpha occ. eigenvalues -- -10.16429 -0.80942 -0.75416 -0.69860 -0.63362 Alpha occ. eigenvalues -- -0.55679 -0.54558 -0.47458 -0.45428 -0.43559 Alpha occ. eigenvalues -- -0.40539 -0.37428 -0.36272 -0.35922 -0.35150 Alpha occ. eigenvalues -- -0.33794 -0.25133 -0.19872 Alpha virt. eigenvalues -- 0.00321 0.05021 0.11105 0.11487 0.13351 Alpha virt. eigenvalues -- 0.14407 0.15287 0.15850 0.19328 0.19531 Alpha virt. eigenvalues -- 0.20367 0.20556 0.22948 0.31507 0.32011 Alpha virt. eigenvalues -- 0.36217 0.36529 0.50412 0.50716 0.51346 Alpha virt. eigenvalues -- 0.52538 0.57457 0.57522 0.60768 0.63215 Alpha virt. eigenvalues -- 0.63422 0.65714 0.67287 0.73313 0.75321 Alpha virt. eigenvalues -- 0.80031 0.81753 0.82569 0.85338 0.87112 Alpha virt. eigenvalues -- 0.87619 0.88489 0.91300 0.95029 0.95388 Alpha virt. eigenvalues -- 0.96038 0.97173 0.99102 1.07674 1.17164 Alpha virt. eigenvalues -- 1.18929 1.22723 1.23557 1.37995 1.39794 Alpha virt. eigenvalues -- 1.41882 1.54301 1.56215 1.56338 1.73338 Alpha virt. eigenvalues -- 1.74423 1.74799 1.79702 1.81776 1.90161 Alpha virt. eigenvalues -- 1.99407 2.02604 2.04814 2.07407 2.08748 Alpha virt. eigenvalues -- 2.10241 2.24454 2.27064 2.27319 2.27735 Alpha virt. eigenvalues -- 2.30204 2.30991 2.33060 2.50903 2.54276 Alpha virt. eigenvalues -- 2.60278 2.60507 2.77890 2.81354 2.86811 Alpha virt. eigenvalues -- 2.89764 4.17399 4.27056 4.28234 4.41828 Alpha virt. eigenvalues -- 4.42256 4.51020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786009 0.379937 0.566708 -0.028278 -0.033462 0.566687 2 H 0.379937 0.617845 -0.054920 -0.007562 0.006000 -0.054915 3 C 0.566708 -0.054920 5.088144 0.362215 0.377028 -0.046241 4 H -0.028278 -0.007562 0.362215 0.574615 -0.042434 0.005826 5 H -0.033462 0.006000 0.377028 -0.042434 0.571751 -0.009283 6 C 0.566687 -0.054915 -0.046241 0.005826 -0.009283 5.088250 7 H -0.033459 0.005999 -0.009274 -0.000096 0.005323 0.377022 8 H -0.028264 -0.007555 0.005824 -0.000231 -0.000096 0.362204 9 C -0.052331 -0.000373 -0.038243 0.001933 -0.006960 -0.038255 10 H -0.000373 0.000027 -0.001117 -0.000045 0.001545 -0.001124 11 C -0.038257 -0.001118 0.137287 -0.008699 -0.020577 -0.023382 12 H 0.001933 -0.000045 -0.008685 -0.000768 -0.002022 0.000594 13 H -0.006964 0.001547 -0.020588 -0.002025 0.002253 -0.000204 14 C -0.038250 -0.001125 -0.023379 0.000594 -0.000204 0.137275 15 H -0.006968 0.001551 -0.000203 -0.000044 0.000080 -0.020601 16 H 0.001933 -0.000045 0.000594 -0.000002 -0.000044 -0.008684 7 8 9 10 11 12 1 C -0.033459 -0.028264 -0.052331 -0.000373 -0.038257 0.001933 2 H 0.005999 -0.007555 -0.000373 0.000027 -0.001118 -0.000045 3 C -0.009274 0.005824 -0.038243 -0.001117 0.137287 -0.008685 4 H -0.000096 -0.000231 0.001933 -0.000045 -0.008699 -0.000768 5 H 0.005323 -0.000096 -0.006960 0.001545 -0.020577 -0.002022 6 C 0.377022 0.362204 -0.038255 -0.001124 -0.023382 0.000594 7 H 0.571785 -0.042448 -0.006964 0.001550 -0.000203 -0.000044 8 H -0.042448 0.574616 0.001932 -0.000045 0.000595 -0.000002 9 C -0.006964 0.001932 4.786007 0.379936 0.566698 -0.028270 10 H 0.001550 -0.000045 0.379936 0.617845 -0.054920 -0.007559 11 C -0.000203 0.000595 0.566698 -0.054920 5.088215 0.362206 12 H -0.000044 -0.000002 -0.028270 -0.007559 0.362206 0.574625 13 H 0.000080 -0.000044 -0.033466 0.006000 0.377025 -0.042445 14 C -0.020598 -0.008693 0.566685 -0.054918 -0.046235 0.005824 15 H 0.002256 -0.002023 -0.033458 0.005999 -0.009275 -0.000096 16 H -0.002022 -0.000769 -0.028265 -0.007559 0.005823 -0.000231 13 14 15 16 1 C -0.006964 -0.038250 -0.006968 0.001933 2 H 0.001547 -0.001125 0.001551 -0.000045 3 C -0.020588 -0.023379 -0.000203 0.000594 4 H -0.002025 0.000594 -0.000044 -0.000002 5 H 0.002253 -0.000204 0.000080 -0.000044 6 C -0.000204 0.137275 -0.020601 -0.008684 7 H 0.000080 -0.020598 0.002256 -0.002022 8 H -0.000044 -0.008693 -0.002023 -0.000769 9 C -0.033466 0.566685 -0.033458 -0.028265 10 H 0.006000 -0.054918 0.005999 -0.007559 11 C 0.377025 -0.046235 -0.009275 0.005823 12 H -0.042445 0.005824 -0.000096 -0.000231 13 H 0.571793 -0.009279 0.005322 -0.000096 14 C -0.009279 5.088240 0.377028 0.362204 15 H 0.005322 0.377028 0.571786 -0.042450 16 H -0.000096 0.362204 -0.042450 0.574616 Mulliken atomic charges: 1 1 C -0.036601 2 H 0.114752 3 C -0.335150 4 H 0.145002 5 H 0.151101 6 C -0.335168 7 H 0.151094 8 H 0.144999 9 C -0.036606 10 H 0.114756 11 C -0.335182 12 H 0.144986 13 H 0.151092 14 C -0.335169 15 H 0.151097 16 H 0.144997 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078151 3 C -0.039047 6 C -0.039075 9 C 0.078150 11 C -0.039104 14 C -0.039075 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.409520 2 H 0.421625 3 C -0.870091 4 H 0.496821 5 H 0.367225 6 C -0.870120 7 H 0.367118 8 H 0.496936 9 C -0.409608 10 H 0.421672 11 C -0.870224 12 H 0.496945 13 H 0.367207 14 C -0.870050 15 H 0.367127 16 H 0.496938 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012105 2 H 0.000000 3 C -0.006046 4 H 0.000000 5 H 0.000000 6 C -0.006067 7 H 0.000000 8 H 0.000000 9 C 0.012064 10 H 0.000000 11 C -0.006072 12 H 0.000000 13 H 0.000000 14 C -0.005985 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 567.7139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1975 YY= -35.4649 ZZ= -36.1372 XY= 0.0041 XZ= 1.7060 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2643 YY= 2.4683 ZZ= 1.7960 XY= 0.0041 XZ= 1.7060 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0028 YYY= -0.0031 ZZZ= -0.0001 XYY= -0.0011 XXY= -0.0006 XXZ= -0.0011 XZZ= 0.0010 YZZ= 0.0013 YYZ= 0.0008 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.8868 YYYY= -312.4352 ZZZZ= -90.7496 XXXY= 0.0256 XXXZ= 10.3692 YYYX= 0.0052 YYYZ= -0.0042 ZZZX= 1.5151 ZZZY= -0.0012 XXYY= -110.9555 XXZZ= -72.9998 YYZZ= -69.1443 XXYZ= -0.0014 YYXZ= 3.5271 ZZXY= 0.0021 N-N= 2.317386367494D+02 E-N=-1.005872450387D+03 KE= 2.325124104232D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.962 0.001 121.016 11.588 -0.007 77.541 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008985742 0.000073321 0.004100940 2 1 0.002583536 0.000004889 -0.009833341 3 6 -0.005874295 -0.002195045 -0.004169321 4 1 0.003748881 -0.008025736 -0.002733457 5 1 -0.000722620 -0.001062097 0.009239270 6 6 -0.005840813 0.002151038 -0.004175342 7 1 -0.000700287 0.001033737 0.009246703 8 1 0.003726292 0.008019883 -0.002754030 9 6 -0.008980986 0.000021236 -0.004107387 10 1 -0.002585341 -0.000008823 0.009840688 11 6 0.005822858 -0.002156076 0.004167087 12 1 -0.003711057 -0.008001767 0.002743589 13 1 0.000726671 -0.001053978 -0.009238439 14 6 0.005858519 0.002146600 0.004166100 15 1 0.000700827 0.001037265 -0.009246360 16 1 -0.003737928 0.008015554 0.002753301 ------------------------------------------------------------------- Cartesian Forces: Max 0.009840688 RMS 0.005240187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012711491 RMS 0.003467619 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01878 0.00440 0.00597 0.00601 0.00682 Eigenvalues --- 0.01412 0.01466 0.01658 0.01740 0.01864 Eigenvalues --- 0.02005 0.02193 0.02227 0.02260 0.02424 Eigenvalues --- 0.04109 0.05682 0.06678 0.07348 0.07746 Eigenvalues --- 0.08722 0.08823 0.09133 0.09298 0.11269 Eigenvalues --- 0.11507 0.12000 0.13904 0.28122 0.28278 Eigenvalues --- 0.30290 0.31167 0.31412 0.32055 0.32928 Eigenvalues --- 0.35686 0.37426 0.37710 0.38086 0.42284 Eigenvalues --- 0.49330 0.52034 Eigenvectors required to have negative eigenvalues: R13 R6 R7 R15 R17 1 0.35929 -0.35925 -0.22700 0.22697 0.22693 R9 R10 R8 R16 R14 1 -0.22684 -0.13753 -0.13750 0.13748 0.13746 RFO step: Lambda0=6.903280031D-13 Lambda=-4.41671198D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01400389 RMS(Int)= 0.00039223 Iteration 2 RMS(Cart)= 0.00022393 RMS(Int)= 0.00021731 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00021731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.01011 0.00000 0.02602 0.02602 2.05908 R2 2.62516 0.01271 0.00000 0.02812 0.02812 2.65328 R3 2.62531 0.01263 0.00000 0.02797 0.02797 2.65327 R4 2.03331 0.00668 0.00000 0.02391 0.02398 2.05729 R5 2.03001 0.00793 0.00000 0.02475 0.02476 2.05477 R6 3.81957 -0.00207 0.00000 -0.04193 -0.04210 3.77747 R7 4.64499 0.00270 0.00000 0.01491 0.01488 4.65988 R8 4.52178 0.00095 0.00000 -0.00468 -0.00461 4.51717 R9 4.64413 0.00272 0.00000 0.01563 0.01560 4.65973 R10 4.52200 0.00096 0.00000 -0.00477 -0.00471 4.51730 R11 2.03001 0.00792 0.00000 0.02475 0.02476 2.05476 R12 2.03332 0.00668 0.00000 0.02390 0.02397 2.05729 R13 3.81954 -0.00207 0.00000 -0.04188 -0.04205 3.77748 R14 4.52139 0.00096 0.00000 -0.00424 -0.00417 4.51722 R15 4.64469 0.00271 0.00000 0.01520 0.01517 4.65986 R16 4.52145 0.00096 0.00000 -0.00429 -0.00422 4.51723 R17 4.64458 0.00271 0.00000 0.01525 0.01522 4.65980 R18 2.03305 0.01012 0.00000 0.02603 0.02603 2.05908 R19 2.62526 0.01267 0.00000 0.02802 0.02802 2.65329 R20 2.62529 0.01265 0.00000 0.02799 0.02799 2.65328 R21 2.03339 0.00666 0.00000 0.02384 0.02391 2.05730 R22 2.03002 0.00793 0.00000 0.02474 0.02475 2.05477 R23 2.03001 0.00792 0.00000 0.02475 0.02476 2.05477 R24 2.03332 0.00668 0.00000 0.02390 0.02397 2.05729 A1 2.06282 -0.00006 0.00000 -0.00567 -0.00596 2.05687 A2 2.06275 -0.00005 0.00000 -0.00559 -0.00588 2.05686 A3 2.10327 -0.00006 0.00000 -0.00409 -0.00465 2.09861 A4 2.07707 0.00103 0.00000 -0.00595 -0.00652 2.07054 A5 2.07468 -0.00017 0.00000 -0.00952 -0.00996 2.06472 A6 1.77763 0.00062 0.00000 0.01936 0.01939 1.79702 A7 2.22210 0.00189 0.00000 0.02128 0.02117 2.24327 A8 1.57972 -0.00022 0.00000 0.01884 0.01894 1.59866 A9 1.98677 -0.00100 0.00000 -0.01542 -0.01596 1.97081 A10 1.51979 -0.00122 0.00000 0.01844 0.01836 1.53815 A11 1.49257 -0.00021 0.00000 0.01879 0.01881 1.51138 A12 1.43565 -0.00103 0.00000 0.00938 0.00950 1.44515 A13 2.14077 0.00100 0.00000 0.01660 0.01652 2.15729 A14 0.76055 0.00228 0.00000 0.00456 0.00434 0.76490 A15 2.07487 -0.00019 0.00000 -0.00969 -0.01013 2.06474 A16 2.07718 0.00102 0.00000 -0.00604 -0.00660 2.07058 A17 1.77756 0.00062 0.00000 0.01937 0.01941 1.79697 A18 1.57944 -0.00022 0.00000 0.01896 0.01906 1.59850 A19 2.22207 0.00189 0.00000 0.02126 0.02116 2.24323 A20 1.98651 -0.00097 0.00000 -0.01517 -0.01571 1.97080 A21 2.14054 0.00101 0.00000 0.01680 0.01672 2.15726 A22 1.43554 -0.00101 0.00000 0.00955 0.00967 1.44521 A23 1.49306 -0.00021 0.00000 0.01845 0.01847 1.51153 A24 1.51975 -0.00122 0.00000 0.01841 0.01832 1.53807 A25 0.76059 0.00229 0.00000 0.00452 0.00431 0.76489 A26 2.06287 -0.00007 0.00000 -0.00571 -0.00600 2.05687 A27 2.06264 -0.00004 0.00000 -0.00549 -0.00578 2.05686 A28 2.10336 -0.00006 0.00000 -0.00417 -0.00473 2.09863 A29 1.77773 0.00062 0.00000 0.01929 0.01932 1.79705 A30 0.76065 0.00228 0.00000 0.00447 0.00425 0.76490 A31 2.22231 0.00189 0.00000 0.02112 0.02101 2.24332 A32 1.52019 -0.00122 0.00000 0.01811 0.01803 1.53822 A33 1.43541 -0.00103 0.00000 0.00952 0.00964 1.44505 A34 1.57987 -0.00022 0.00000 0.01874 0.01884 1.59871 A35 1.49310 -0.00022 0.00000 0.01836 0.01838 1.51148 A36 2.14060 0.00100 0.00000 0.01668 0.01659 2.15719 A37 2.07708 0.00102 0.00000 -0.00598 -0.00653 2.07054 A38 2.07461 -0.00017 0.00000 -0.00945 -0.00989 2.06472 A39 1.98657 -0.00099 0.00000 -0.01525 -0.01579 1.97078 A40 1.77748 0.00063 0.00000 0.01945 0.01949 1.79697 A41 0.76059 0.00229 0.00000 0.00453 0.00431 0.76490 A42 1.57938 -0.00021 0.00000 0.01903 0.01913 1.59850 A43 2.14050 0.00101 0.00000 0.01683 0.01675 2.15725 A44 1.49312 -0.00022 0.00000 0.01843 0.01845 1.51157 A45 2.22201 0.00190 0.00000 0.02133 0.02122 2.24324 A46 1.43550 -0.00102 0.00000 0.00957 0.00969 1.44519 A47 1.51980 -0.00122 0.00000 0.01838 0.01830 1.53810 A48 2.07489 -0.00019 0.00000 -0.00971 -0.01016 2.06474 A49 2.07716 0.00102 0.00000 -0.00603 -0.00660 2.07056 A50 1.98654 -0.00098 0.00000 -0.01519 -0.01574 1.97080 D1 0.31497 0.00069 0.00000 0.05278 0.05262 0.36759 D2 2.87088 0.00010 0.00000 -0.00890 -0.00869 2.86219 D3 -1.59245 -0.00063 0.00000 0.01330 0.01322 -1.57923 D4 -1.61271 -0.00015 0.00000 0.01195 0.01190 -1.60081 D5 -1.17132 0.00109 0.00000 0.02059 0.02060 -1.15072 D6 3.10218 0.00013 0.00000 0.00339 0.00326 3.10544 D7 -0.62510 -0.00046 0.00000 -0.05830 -0.05805 -0.68315 D8 1.19476 -0.00119 0.00000 -0.03610 -0.03614 1.15862 D9 1.17450 -0.00071 0.00000 -0.03744 -0.03747 1.13703 D10 1.61589 0.00053 0.00000 -0.02881 -0.02876 1.58713 D11 -2.87156 -0.00009 0.00000 0.00938 0.00915 -2.86240 D12 -0.31566 -0.00068 0.00000 -0.05225 -0.05209 -0.36775 D13 1.59211 0.00064 0.00000 -0.01309 -0.01302 1.57909 D14 1.17103 -0.00108 0.00000 -0.02036 -0.02038 1.15065 D15 1.61204 0.00016 0.00000 -0.01157 -0.01151 1.60053 D16 0.62440 0.00047 0.00000 0.05878 0.05853 0.68293 D17 -3.10288 -0.00012 0.00000 -0.00284 -0.00271 -3.10559 D18 -1.19512 0.00120 0.00000 0.03632 0.03636 -1.15876 D19 -1.61620 -0.00052 0.00000 0.02904 0.02900 -1.58720 D20 -1.17519 0.00072 0.00000 0.03783 0.03786 -1.13732 D21 -0.95900 0.00043 0.00000 0.01090 0.01114 -0.94786 D22 0.95966 -0.00043 0.00000 -0.01127 -0.01151 0.94816 D23 -1.59269 -0.00063 0.00000 0.01342 0.01334 -1.57935 D24 -1.61309 -0.00015 0.00000 0.01217 0.01212 -1.60097 D25 -1.17157 0.00109 0.00000 0.02070 0.02072 -1.15086 D26 0.31540 0.00068 0.00000 0.05235 0.05219 0.36760 D27 2.87076 0.00010 0.00000 -0.00884 -0.00862 2.86213 D28 1.19462 -0.00119 0.00000 -0.03602 -0.03606 1.15856 D29 1.17423 -0.00071 0.00000 -0.03726 -0.03728 1.13694 D30 1.61574 0.00053 0.00000 -0.02873 -0.02868 1.58705 D31 3.10272 0.00012 0.00000 0.00292 0.00279 3.10551 D32 -0.62512 -0.00046 0.00000 -0.05827 -0.05803 -0.68314 D33 1.59247 0.00063 0.00000 -0.01331 -0.01324 1.57923 D34 1.17140 -0.00109 0.00000 -0.02059 -0.02061 1.15079 D35 1.61239 0.00015 0.00000 -0.01178 -0.01172 1.60067 D36 -2.87128 -0.00009 0.00000 0.00923 0.00900 -2.86227 D37 -0.31532 -0.00068 0.00000 -0.05248 -0.05233 -0.36764 D38 -1.19488 0.00119 0.00000 0.03616 0.03620 -1.15868 D39 -1.61596 -0.00053 0.00000 0.02888 0.02884 -1.58712 D40 -1.17497 0.00071 0.00000 0.03769 0.03772 -1.13724 D41 0.62455 0.00047 0.00000 0.05870 0.05845 0.68300 D42 -3.10268 -0.00012 0.00000 -0.00301 -0.00288 -3.10556 Item Value Threshold Converged? Maximum Force 0.012711 0.000450 NO RMS Force 0.003468 0.000300 NO Maximum Displacement 0.037378 0.001800 NO RMS Displacement 0.013900 0.001200 NO Predicted change in Energy=-2.355932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428899 0.000912 -0.275427 2 1 0 1.818241 0.001222 -1.293113 3 6 0 0.968366 -1.216835 0.250284 4 1 0 1.317637 -2.144645 -0.199582 5 1 0 0.828725 -1.294051 1.325850 6 6 0 0.966843 1.218012 0.250437 7 1 0 0.826906 1.294870 1.325986 8 1 0 1.315045 2.146339 -0.199197 9 6 0 -1.428944 -0.000825 0.275389 10 1 0 -1.818412 -0.001001 1.293026 11 6 0 -0.966891 -1.218012 -0.250296 12 1 0 -1.315111 -2.146256 0.199507 13 1 0 -0.827075 -1.295053 -1.325853 14 6 0 -0.968351 1.216857 -0.250422 15 1 0 -0.828498 1.293929 -1.325968 16 1 0 -1.317707 2.144739 0.199238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089620 0.000000 3 C 1.404055 2.141968 0.000000 4 H 2.149778 2.459910 1.088670 0.000000 5 H 2.145047 3.084776 1.087338 1.813695 0.000000 6 C 1.404052 2.141962 2.434848 3.410724 2.736065 7 H 2.145052 3.084794 2.736021 3.794528 2.588922 8 H 2.149798 2.459956 3.410742 4.290985 3.794543 9 C 2.910441 3.606163 2.688197 3.516428 2.805881 10 H 3.606255 4.462439 3.214295 4.081408 2.946250 11 C 2.688162 3.214181 1.998950 2.465824 2.390451 12 H 3.516459 4.081356 2.465901 2.662825 2.567282 13 H 2.805769 2.946032 2.390384 2.567116 3.126212 14 C 2.688114 3.214042 3.150307 4.065467 3.466810 15 H 2.805596 2.945742 3.466587 4.206950 4.059084 16 H 3.516411 4.081170 4.065577 5.050040 4.207339 6 7 8 9 10 6 C 0.000000 7 H 1.087334 0.000000 8 H 1.088672 1.813687 0.000000 9 C 2.688118 2.805608 3.516393 0.000000 10 H 3.214129 2.945857 4.081219 1.089619 0.000000 11 C 3.150281 3.466547 4.065551 1.404059 2.141973 12 H 4.065489 4.206963 5.050055 2.149789 2.459922 13 H 3.466746 4.059016 4.207281 2.145052 3.084776 14 C 1.998958 2.390417 2.465858 1.404056 2.141964 15 H 2.390410 3.126215 2.567293 2.145056 3.084785 16 H 2.465890 2.567334 2.662731 2.149794 2.459933 11 12 13 14 15 11 C 0.000000 12 H 1.088676 0.000000 13 H 1.087339 1.813683 0.000000 14 C 2.434870 3.410749 2.736093 0.000000 15 H 2.736068 3.794567 2.588983 1.087335 0.000000 16 H 3.410754 4.290995 3.794574 1.088672 1.813685 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430374 -0.000236 0.267739 2 1 0 1.825179 -0.000361 1.283318 3 6 0 0.966462 1.217295 -0.255495 4 1 0 1.317719 2.145269 0.192485 5 1 0 0.821009 1.294440 -1.330296 6 6 0 0.966059 -1.217552 -0.255631 7 1 0 0.820381 -1.294481 -1.330412 8 1 0 1.317099 -2.145716 0.192129 9 6 0 -1.430387 0.000182 -0.267714 10 1 0 -1.825318 0.000172 -1.283243 11 6 0 -0.966077 1.217585 0.255476 12 1 0 -1.317136 2.145665 -0.192452 13 1 0 -0.820520 1.294697 1.330266 14 6 0 -0.966416 -1.217285 0.255619 15 1 0 -0.820750 -1.294286 1.330398 16 1 0 -1.317756 -2.145330 -0.192154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5165850 4.0171950 2.4435884 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1827676762 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556884513 A.U. after 11 cycles Convg = 0.4021D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001918354 0.000003218 0.001121365 2 1 -0.000226373 0.000000438 -0.000634545 3 6 -0.001457943 -0.000245156 -0.000842320 4 1 0.000336079 -0.000418683 -0.000114744 5 1 0.000142882 -0.000070214 0.000494090 6 6 -0.001453057 0.000243649 -0.000845003 7 1 0.000147550 0.000069623 0.000496832 8 1 0.000333212 0.000416752 -0.000117587 9 6 -0.001918945 -0.000000917 -0.001120818 10 1 0.000228740 0.000000158 0.000636081 11 6 0.001452722 -0.000242030 0.000839072 12 1 -0.000331419 -0.000414924 0.000116531 13 1 -0.000144653 -0.000069102 -0.000494132 14 6 0.001452400 0.000241287 0.000843598 15 1 -0.000146280 0.000069484 -0.000496107 16 1 -0.000333268 0.000416416 0.000117689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918945 RMS 0.000715866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000822940 RMS 0.000227336 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01878 0.00468 0.00597 0.00601 0.00684 Eigenvalues --- 0.01412 0.01466 0.01657 0.01740 0.01962 Eigenvalues --- 0.02003 0.02192 0.02227 0.02259 0.02432 Eigenvalues --- 0.04109 0.05684 0.06674 0.07342 0.07739 Eigenvalues --- 0.08715 0.08819 0.09130 0.09294 0.11263 Eigenvalues --- 0.11487 0.11979 0.13894 0.28119 0.28276 Eigenvalues --- 0.30287 0.30962 0.31407 0.32050 0.32924 Eigenvalues --- 0.35665 0.37420 0.37710 0.38027 0.42279 Eigenvalues --- 0.49329 0.51694 Eigenvectors required to have negative eigenvalues: R13 R6 R7 R15 R17 1 -0.36174 0.36171 0.22721 -0.22718 -0.22714 R9 R10 R8 R16 R14 1 0.22706 0.13781 0.13778 -0.13775 -0.13773 RFO step: Lambda0=7.800364521D-12 Lambda=-1.65302522D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00525396 RMS(Int)= 0.00008401 Iteration 2 RMS(Cart)= 0.00005375 RMS(Int)= 0.00005561 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05908 0.00051 0.00000 0.00187 0.00187 2.06095 R2 2.65328 0.00082 0.00000 0.00533 0.00533 2.65861 R3 2.65327 0.00082 0.00000 0.00533 0.00533 2.65860 R4 2.05729 0.00040 0.00000 0.00223 0.00222 2.05951 R5 2.05477 0.00042 0.00000 0.00225 0.00224 2.05701 R6 3.77747 -0.00031 0.00000 -0.04787 -0.04788 3.72959 R7 4.65988 0.00011 0.00000 -0.03054 -0.03054 4.62934 R8 4.51717 0.00001 0.00000 -0.02492 -0.02491 4.49226 R9 4.65973 0.00011 0.00000 -0.03040 -0.03040 4.62933 R10 4.51730 0.00001 0.00000 -0.02504 -0.02503 4.49227 R11 2.05476 0.00042 0.00000 0.00226 0.00225 2.05701 R12 2.05729 0.00040 0.00000 0.00222 0.00222 2.05951 R13 3.77748 -0.00031 0.00000 -0.04789 -0.04790 3.72958 R14 4.51722 0.00002 0.00000 -0.02496 -0.02495 4.49227 R15 4.65986 0.00011 0.00000 -0.03052 -0.03052 4.62934 R16 4.51723 0.00002 0.00000 -0.02497 -0.02496 4.49227 R17 4.65980 0.00011 0.00000 -0.03046 -0.03046 4.62934 R18 2.05908 0.00052 0.00000 0.00187 0.00187 2.06095 R19 2.65329 0.00082 0.00000 0.00532 0.00532 2.65861 R20 2.65328 0.00082 0.00000 0.00532 0.00532 2.65860 R21 2.05730 0.00040 0.00000 0.00221 0.00221 2.05951 R22 2.05477 0.00042 0.00000 0.00225 0.00224 2.05701 R23 2.05477 0.00042 0.00000 0.00226 0.00225 2.05701 R24 2.05729 0.00040 0.00000 0.00222 0.00222 2.05951 A1 2.05687 -0.00005 0.00000 -0.00300 -0.00310 2.05376 A2 2.05686 -0.00005 0.00000 -0.00299 -0.00309 2.05377 A3 2.09861 0.00002 0.00000 -0.00411 -0.00428 2.09433 A4 2.07054 0.00002 0.00000 -0.00545 -0.00555 2.06499 A5 2.06472 -0.00007 0.00000 -0.00481 -0.00496 2.05976 A6 1.79702 0.00008 0.00000 0.00981 0.00983 1.80684 A7 2.24327 0.00016 0.00000 0.01269 0.01271 2.25598 A8 1.59866 0.00006 0.00000 0.00977 0.00981 1.60847 A9 1.97081 -0.00008 0.00000 -0.00603 -0.00617 1.96464 A10 1.53815 0.00002 0.00000 0.00575 0.00574 1.54390 A11 1.51138 0.00004 0.00000 0.00335 0.00334 1.51473 A12 1.44515 0.00000 0.00000 0.00581 0.00582 1.45096 A13 2.15729 0.00013 0.00000 0.01183 0.01182 2.16911 A14 0.76490 0.00013 0.00000 0.00418 0.00416 0.76906 A15 2.06474 -0.00007 0.00000 -0.00482 -0.00497 2.05977 A16 2.07058 0.00002 0.00000 -0.00548 -0.00558 2.06500 A17 1.79697 0.00008 0.00000 0.00984 0.00986 1.80683 A18 1.59850 0.00006 0.00000 0.00989 0.00993 1.60844 A19 2.24323 0.00016 0.00000 0.01272 0.01274 2.25597 A20 1.97080 -0.00008 0.00000 -0.00603 -0.00617 1.96464 A21 2.15726 0.00013 0.00000 0.01187 0.01186 2.16912 A22 1.44521 0.00000 0.00000 0.00578 0.00578 1.45098 A23 1.51153 0.00004 0.00000 0.00322 0.00322 1.51475 A24 1.53807 0.00002 0.00000 0.00582 0.00581 1.54388 A25 0.76489 0.00013 0.00000 0.00418 0.00416 0.76906 A26 2.05687 -0.00005 0.00000 -0.00300 -0.00310 2.05376 A27 2.05686 -0.00005 0.00000 -0.00299 -0.00310 2.05376 A28 2.09863 0.00002 0.00000 -0.00413 -0.00430 2.09433 A29 1.79705 0.00008 0.00000 0.00977 0.00979 1.80684 A30 0.76490 0.00013 0.00000 0.00417 0.00415 0.76906 A31 2.24332 0.00016 0.00000 0.01264 0.01266 2.25598 A32 1.53822 0.00001 0.00000 0.00569 0.00568 1.54390 A33 1.44505 0.00000 0.00000 0.00590 0.00590 1.45095 A34 1.59871 0.00006 0.00000 0.00972 0.00976 1.60847 A35 1.51148 0.00004 0.00000 0.00325 0.00325 1.51474 A36 2.15719 0.00013 0.00000 0.01192 0.01191 2.16910 A37 2.07054 0.00002 0.00000 -0.00545 -0.00555 2.06500 A38 2.06472 -0.00007 0.00000 -0.00481 -0.00496 2.05976 A39 1.97078 -0.00008 0.00000 -0.00601 -0.00614 1.96464 A40 1.79697 0.00009 0.00000 0.00985 0.00987 1.80683 A41 0.76490 0.00013 0.00000 0.00417 0.00415 0.76905 A42 1.59850 0.00006 0.00000 0.00990 0.00994 1.60844 A43 2.15725 0.00013 0.00000 0.01187 0.01187 2.16911 A44 1.51157 0.00004 0.00000 0.00319 0.00319 1.51476 A45 2.24324 0.00016 0.00000 0.01271 0.01273 2.25597 A46 1.44519 0.00000 0.00000 0.00578 0.00579 1.45098 A47 1.53810 0.00001 0.00000 0.00579 0.00578 1.54388 A48 2.06474 -0.00007 0.00000 -0.00482 -0.00497 2.05977 A49 2.07056 0.00002 0.00000 -0.00547 -0.00556 2.06500 A50 1.97080 -0.00008 0.00000 -0.00602 -0.00616 1.96464 D1 0.36759 0.00022 0.00000 0.02331 0.02327 0.39086 D2 2.86219 -0.00002 0.00000 -0.00521 -0.00518 2.85701 D3 -1.57923 0.00004 0.00000 0.01058 0.01059 -1.56864 D4 -1.60081 0.00003 0.00000 0.00844 0.00840 -1.59241 D5 -1.15072 0.00014 0.00000 0.01417 0.01419 -1.13653 D6 3.10544 0.00000 0.00000 -0.00480 -0.00482 3.10062 D7 -0.68315 -0.00025 0.00000 -0.03332 -0.03327 -0.71642 D8 1.15862 -0.00018 0.00000 -0.01753 -0.01750 1.14112 D9 1.13703 -0.00019 0.00000 -0.01967 -0.01968 1.11735 D10 1.58713 -0.00008 0.00000 -0.01394 -0.01390 1.57323 D11 -2.86240 0.00003 0.00000 0.00540 0.00537 -2.85704 D12 -0.36775 -0.00022 0.00000 -0.02318 -0.02314 -0.39089 D13 1.57909 -0.00004 0.00000 -0.01047 -0.01048 1.56861 D14 1.15065 -0.00014 0.00000 -0.01411 -0.01413 1.13651 D15 1.60053 -0.00003 0.00000 -0.00821 -0.00817 1.59235 D16 0.68293 0.00025 0.00000 0.03351 0.03346 0.71639 D17 -3.10559 0.00001 0.00000 0.00493 0.00495 -3.10065 D18 -1.15876 0.00018 0.00000 0.01764 0.01761 -1.14114 D19 -1.58720 0.00008 0.00000 0.01400 0.01396 -1.57324 D20 -1.13732 0.00019 0.00000 0.01990 0.01992 -1.11740 D21 -0.94786 0.00010 0.00000 0.00408 0.00410 -0.94376 D22 0.94816 -0.00010 0.00000 -0.00431 -0.00433 0.94382 D23 -1.57935 0.00004 0.00000 0.01069 0.01069 -1.56866 D24 -1.60097 0.00003 0.00000 0.00856 0.00853 -1.59244 D25 -1.15086 0.00014 0.00000 0.01428 0.01430 -1.13655 D26 0.36760 0.00022 0.00000 0.02329 0.02325 0.39085 D27 2.86213 -0.00002 0.00000 -0.00517 -0.00514 2.85699 D28 1.15856 -0.00018 0.00000 -0.01748 -0.01745 1.14111 D29 1.13694 -0.00019 0.00000 -0.01960 -0.01961 1.11733 D30 1.58705 -0.00008 0.00000 -0.01388 -0.01384 1.57322 D31 3.10551 0.00000 0.00000 -0.00487 -0.00489 3.10062 D32 -0.68314 -0.00025 0.00000 -0.03333 -0.03328 -0.71642 D33 1.57923 -0.00004 0.00000 -0.01059 -0.01060 1.56864 D34 1.15079 -0.00014 0.00000 -0.01423 -0.01425 1.13654 D35 1.60067 -0.00003 0.00000 -0.00833 -0.00829 1.59238 D36 -2.86227 0.00003 0.00000 0.00529 0.00525 -2.85702 D37 -0.36764 -0.00022 0.00000 -0.02327 -0.02322 -0.39087 D38 -1.15868 0.00018 0.00000 0.01757 0.01755 -1.14113 D39 -1.58712 0.00008 0.00000 0.01393 0.01389 -1.57323 D40 -1.13724 0.00019 0.00000 0.01984 0.01985 -1.11739 D41 0.68300 0.00025 0.00000 0.03345 0.03340 0.71640 D42 -3.10556 0.00000 0.00000 0.00490 0.00492 -3.10064 Item Value Threshold Converged? Maximum Force 0.000823 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.023371 0.001800 NO RMS Displacement 0.005251 0.001200 NO Predicted change in Energy=-8.478860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429675 0.000893 -0.271970 2 1 0 1.814297 0.001149 -1.292507 3 6 0 0.955998 -1.217773 0.247432 4 1 0 1.313102 -2.144569 -0.201221 5 1 0 0.826320 -1.298277 1.325202 6 6 0 0.954510 1.218954 0.247482 7 1 0 0.824706 1.299248 1.325253 8 1 0 1.310495 2.146209 -0.201112 9 6 0 -1.429717 -0.000854 0.271948 10 1 0 -1.814360 -0.001086 1.292477 11 6 0 -0.954555 -1.218934 -0.247471 12 1 0 -1.310534 -2.146173 0.201160 13 1 0 -0.824771 -1.299263 -1.325242 14 6 0 -0.956029 1.217797 -0.247473 15 1 0 -0.826320 1.298275 -1.325242 16 1 0 -1.313143 2.144608 0.201142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090610 0.000000 3 C 1.406874 2.143328 0.000000 4 H 2.149791 2.458903 1.089845 0.000000 5 H 2.145423 3.084964 1.088525 1.811942 0.000000 6 C 1.406871 2.143327 2.436727 3.412215 2.741234 7 H 2.145421 3.084966 2.741228 3.798490 2.597525 8 H 2.149792 2.458912 3.412218 4.290779 3.798492 9 C 2.910665 3.601548 2.678270 3.513183 2.807552 10 H 3.601564 4.455255 3.201146 4.075128 2.942272 11 C 2.678271 3.201132 1.973612 2.449736 2.377206 12 H 3.513188 4.075119 2.449742 2.654312 2.559012 13 H 2.807546 2.942248 2.377200 2.558996 3.122652 14 C 2.678253 3.201099 3.135726 4.056673 3.461315 15 H 2.807507 2.942188 3.461280 4.206390 4.061792 16 H 3.513175 4.075081 4.056691 5.045403 4.206455 6 7 8 9 10 6 C 0.000000 7 H 1.088524 0.000000 8 H 1.089846 1.811939 0.000000 9 C 2.678258 2.807515 3.513179 0.000000 10 H 3.201117 2.942212 4.075095 1.090610 0.000000 11 C 3.135731 3.461282 4.056697 1.406874 2.143329 12 H 4.056680 4.206395 5.045410 2.149793 2.458905 13 H 3.461318 4.061792 4.206461 2.145423 3.084964 14 C 1.973611 2.377208 2.449741 1.406872 2.143328 15 H 2.377206 3.122661 2.559031 2.145423 3.084965 16 H 2.449741 2.559034 2.654296 2.149793 2.458908 11 12 13 14 15 11 C 0.000000 12 H 1.089845 0.000000 13 H 1.088525 1.811939 0.000000 14 C 2.436732 3.412219 2.741242 0.000000 15 H 2.741236 3.798498 2.597539 1.088525 0.000000 16 H 3.412221 4.290781 3.798500 1.089846 1.811939 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431635 0.000057 0.261556 2 1 0 1.823670 0.000064 1.279268 3 6 0 0.953397 1.218408 -0.254394 4 1 0 1.313149 2.145442 0.191644 5 1 0 0.815831 1.298816 -1.331193 6 6 0 0.953501 -1.218320 -0.254420 7 1 0 0.815914 -1.298709 -1.331217 8 1 0 1.313345 -2.145337 0.191578 9 6 0 -1.431637 -0.000069 -0.261551 10 1 0 -1.823693 -0.000100 -1.279255 11 6 0 -0.953506 1.218326 0.254391 12 1 0 -1.313344 2.145328 -0.191644 13 1 0 -0.815939 1.298752 1.331189 14 6 0 -0.953388 -1.218405 0.254418 15 1 0 -0.815791 -1.298787 1.331215 16 1 0 -1.313150 -2.145454 -0.191582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152487 4.0591519 2.4558033 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5218922989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556980215 A.U. after 11 cycles Convg = 0.1243D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267794 -0.000002124 0.000009165 2 1 -0.000081058 0.000000168 0.000042563 3 6 -0.000214987 -0.000179428 -0.000077456 4 1 -0.000012181 0.000023609 0.000018852 5 1 0.000016492 -0.000008312 -0.000023988 6 6 -0.000215500 0.000181438 -0.000077472 7 1 0.000016682 0.000008104 -0.000023587 8 1 -0.000012638 -0.000023924 0.000018160 9 6 -0.000268370 -0.000000927 -0.000008610 10 1 0.000081649 0.000000135 -0.000042346 11 6 0.000216142 -0.000179007 0.000076093 12 1 0.000012067 0.000023611 -0.000018283 13 1 -0.000016604 -0.000008111 0.000024214 14 6 0.000214661 0.000180828 0.000077025 15 1 -0.000016555 0.000008070 0.000023936 16 1 0.000012405 -0.000024130 -0.000018266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268370 RMS 0.000102842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000165141 RMS 0.000036173 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01877 0.00402 0.00597 0.00601 0.00684 Eigenvalues --- 0.01412 0.01466 0.01656 0.01740 0.01949 Eigenvalues --- 0.02002 0.02190 0.02226 0.02258 0.02431 Eigenvalues --- 0.04108 0.05681 0.06669 0.07335 0.07732 Eigenvalues --- 0.08705 0.08813 0.09124 0.09288 0.11254 Eigenvalues --- 0.11457 0.11949 0.13880 0.28115 0.28272 Eigenvalues --- 0.30284 0.30963 0.31401 0.32045 0.32919 Eigenvalues --- 0.35656 0.37411 0.37709 0.38024 0.42275 Eigenvalues --- 0.49328 0.51609 Eigenvectors required to have negative eigenvalues: R13 R6 R7 R15 R17 1 -0.36238 0.36234 0.22709 -0.22707 -0.22703 R9 R10 R8 R16 R14 1 0.22694 0.13815 0.13813 -0.13810 -0.13808 RFO step: Lambda0=2.253319059D-13 Lambda=-5.80788079D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141176 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R2 2.65861 0.00016 0.00000 0.00117 0.00117 2.65978 R3 2.65860 0.00017 0.00000 0.00118 0.00118 2.65978 R4 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R5 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R6 3.72959 -0.00004 0.00000 -0.01154 -0.01155 3.71804 R7 4.62934 -0.00003 0.00000 -0.00859 -0.00859 4.62075 R8 4.49226 -0.00002 0.00000 -0.00688 -0.00688 4.48538 R9 4.62933 -0.00003 0.00000 -0.00858 -0.00858 4.62075 R10 4.49227 -0.00002 0.00000 -0.00690 -0.00690 4.48537 R11 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R12 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R13 3.72958 -0.00004 0.00000 -0.01154 -0.01155 3.71804 R14 4.49227 -0.00002 0.00000 -0.00690 -0.00689 4.48537 R15 4.62934 -0.00003 0.00000 -0.00859 -0.00859 4.62075 R16 4.49227 -0.00002 0.00000 -0.00690 -0.00690 4.48538 R17 4.62934 -0.00003 0.00000 -0.00859 -0.00859 4.62075 R18 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R19 2.65861 0.00016 0.00000 0.00117 0.00117 2.65978 R20 2.65860 0.00016 0.00000 0.00118 0.00118 2.65978 R21 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R22 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R23 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R24 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 A1 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05313 A2 2.05377 -0.00002 0.00000 -0.00064 -0.00064 2.05313 A3 2.09433 0.00004 0.00000 -0.00078 -0.00079 2.09354 A4 2.06499 0.00001 0.00000 -0.00108 -0.00108 2.06391 A5 2.05976 -0.00001 0.00000 -0.00089 -0.00090 2.05887 A6 1.80684 0.00000 0.00000 0.00193 0.00193 1.80878 A7 2.25598 0.00000 0.00000 0.00271 0.00271 2.25869 A8 1.60847 0.00001 0.00000 0.00197 0.00197 1.61044 A9 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A10 1.54390 0.00001 0.00000 0.00085 0.00085 1.54475 A11 1.51473 0.00000 0.00000 0.00019 0.00019 1.51492 A12 1.45096 0.00001 0.00000 0.00096 0.00096 1.45192 A13 2.16911 0.00001 0.00000 0.00249 0.00249 2.17160 A14 0.76906 -0.00001 0.00000 0.00109 0.00109 0.77015 A15 2.05977 -0.00001 0.00000 -0.00089 -0.00090 2.05887 A16 2.06500 0.00001 0.00000 -0.00109 -0.00109 2.06391 A17 1.80683 0.00000 0.00000 0.00195 0.00195 1.80878 A18 1.60844 0.00001 0.00000 0.00200 0.00201 1.61044 A19 2.25597 0.00000 0.00000 0.00272 0.00272 2.25869 A20 1.96464 -0.00002 0.00000 -0.00123 -0.00124 1.96340 A21 2.16912 0.00001 0.00000 0.00249 0.00249 2.17161 A22 1.45098 0.00001 0.00000 0.00094 0.00094 1.45192 A23 1.51475 0.00000 0.00000 0.00016 0.00016 1.51492 A24 1.54388 0.00001 0.00000 0.00087 0.00087 1.54475 A25 0.76906 -0.00001 0.00000 0.00109 0.00109 0.77015 A26 2.05376 -0.00002 0.00000 -0.00064 -0.00064 2.05313 A27 2.05376 -0.00002 0.00000 -0.00064 -0.00064 2.05312 A28 2.09433 0.00004 0.00000 -0.00079 -0.00079 2.09354 A29 1.80684 0.00000 0.00000 0.00193 0.00193 1.80878 A30 0.76906 -0.00001 0.00000 0.00109 0.00109 0.77015 A31 2.25598 0.00000 0.00000 0.00271 0.00271 2.25869 A32 1.54390 0.00001 0.00000 0.00085 0.00085 1.54475 A33 1.45095 0.00001 0.00000 0.00097 0.00097 1.45192 A34 1.60847 0.00001 0.00000 0.00197 0.00197 1.61044 A35 1.51474 0.00000 0.00000 0.00018 0.00018 1.51492 A36 2.16910 0.00001 0.00000 0.00250 0.00250 2.17161 A37 2.06500 0.00001 0.00000 -0.00108 -0.00109 2.06391 A38 2.05976 -0.00001 0.00000 -0.00089 -0.00090 2.05887 A39 1.96464 -0.00002 0.00000 -0.00123 -0.00124 1.96340 A40 1.80683 0.00000 0.00000 0.00194 0.00194 1.80878 A41 0.76905 -0.00001 0.00000 0.00109 0.00109 0.77015 A42 1.60844 0.00001 0.00000 0.00200 0.00200 1.61044 A43 2.16911 0.00001 0.00000 0.00249 0.00249 2.17160 A44 1.51476 0.00000 0.00000 0.00016 0.00016 1.51492 A45 2.25597 0.00000 0.00000 0.00272 0.00272 2.25869 A46 1.45098 0.00001 0.00000 0.00094 0.00094 1.45192 A47 1.54388 0.00001 0.00000 0.00087 0.00087 1.54475 A48 2.05977 -0.00001 0.00000 -0.00089 -0.00090 2.05887 A49 2.06500 0.00001 0.00000 -0.00109 -0.00109 2.06391 A50 1.96464 -0.00002 0.00000 -0.00123 -0.00124 1.96340 D1 0.39086 0.00003 0.00000 0.00398 0.00398 0.39484 D2 2.85701 0.00000 0.00000 -0.00138 -0.00138 2.85563 D3 -1.56864 0.00001 0.00000 0.00183 0.00183 -1.56681 D4 -1.59241 0.00000 0.00000 0.00127 0.00127 -1.59114 D5 -1.13653 0.00002 0.00000 0.00272 0.00272 -1.13380 D6 3.10062 0.00000 0.00000 -0.00134 -0.00134 3.09928 D7 -0.71642 -0.00003 0.00000 -0.00670 -0.00669 -0.72311 D8 1.14112 -0.00001 0.00000 -0.00349 -0.00348 1.13763 D9 1.11735 -0.00003 0.00000 -0.00404 -0.00404 1.11330 D10 1.57323 -0.00001 0.00000 -0.00260 -0.00260 1.57064 D11 -2.85704 0.00000 0.00000 0.00141 0.00141 -2.85563 D12 -0.39089 -0.00003 0.00000 -0.00396 -0.00395 -0.39484 D13 1.56861 -0.00001 0.00000 -0.00181 -0.00181 1.56681 D14 1.13651 -0.00002 0.00000 -0.00271 -0.00271 1.13380 D15 1.59235 0.00000 0.00000 -0.00122 -0.00122 1.59114 D16 0.71639 0.00003 0.00000 0.00673 0.00672 0.72311 D17 -3.10065 0.00000 0.00000 0.00136 0.00136 -3.09928 D18 -1.14114 0.00001 0.00000 0.00351 0.00351 -1.13763 D19 -1.57324 0.00001 0.00000 0.00261 0.00261 -1.57064 D20 -1.11740 0.00003 0.00000 0.00410 0.00410 -1.11330 D21 -0.94376 0.00004 0.00000 0.00091 0.00091 -0.94285 D22 0.94382 -0.00004 0.00000 -0.00097 -0.00097 0.94285 D23 -1.56866 0.00001 0.00000 0.00186 0.00186 -1.56681 D24 -1.59244 0.00000 0.00000 0.00130 0.00130 -1.59114 D25 -1.13655 0.00002 0.00000 0.00275 0.00275 -1.13380 D26 0.39085 0.00003 0.00000 0.00399 0.00399 0.39484 D27 2.85699 0.00000 0.00000 -0.00137 -0.00136 2.85563 D28 1.14111 -0.00001 0.00000 -0.00347 -0.00347 1.13763 D29 1.11733 -0.00003 0.00000 -0.00403 -0.00403 1.11330 D30 1.57322 -0.00001 0.00000 -0.00258 -0.00258 1.57064 D31 3.10062 0.00000 0.00000 -0.00133 -0.00134 3.09928 D32 -0.71642 -0.00003 0.00000 -0.00669 -0.00669 -0.72311 D33 1.56864 -0.00001 0.00000 -0.00183 -0.00183 1.56681 D34 1.13654 -0.00002 0.00000 -0.00273 -0.00273 1.13380 D35 1.59238 0.00000 0.00000 -0.00124 -0.00124 1.59114 D36 -2.85702 0.00000 0.00000 0.00139 0.00139 -2.85563 D37 -0.39087 -0.00003 0.00000 -0.00397 -0.00397 -0.39484 D38 -1.14113 0.00001 0.00000 0.00350 0.00350 -1.13763 D39 -1.57323 0.00001 0.00000 0.00260 0.00260 -1.57064 D40 -1.11739 0.00003 0.00000 0.00409 0.00409 -1.11330 D41 0.71640 0.00003 0.00000 0.00672 0.00671 0.72311 D42 -3.10064 0.00000 0.00000 0.00136 0.00136 -3.09928 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005644 0.001800 NO RMS Displacement 0.001412 0.001200 NO Predicted change in Energy=-2.903886D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429309 0.000886 -0.271311 2 1 0 1.813168 0.001129 -1.292061 3 6 0 0.953012 -1.218034 0.246778 4 1 0 1.311363 -2.144445 -0.201766 5 1 0 0.825338 -1.299385 1.324787 6 6 0 0.951527 1.219214 0.246802 7 1 0 0.823757 1.300387 1.324813 8 1 0 1.308751 2.146069 -0.201722 9 6 0 -1.429350 -0.000860 0.271293 10 1 0 -1.813209 -0.001103 1.292043 11 6 0 -0.951569 -1.219189 -0.246819 12 1 0 -1.308792 -2.146044 0.201705 13 1 0 -0.823798 -1.300362 -1.324831 14 6 0 -0.953052 1.218060 -0.246795 15 1 0 -0.825379 1.299411 -1.324804 16 1 0 -1.311403 2.144471 0.201748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090540 0.000000 3 C 1.407494 2.143420 0.000000 4 H 2.149696 2.458463 1.089883 0.000000 5 H 2.145463 3.084645 1.088587 1.811273 0.000000 6 C 1.407494 2.143421 2.437248 3.412462 2.742502 7 H 2.145463 3.084645 2.742501 3.799352 2.599773 8 H 2.149695 2.458464 3.412462 4.290515 3.799352 9 C 2.909700 3.599722 2.675399 3.511445 2.807068 10 H 3.599722 4.452887 3.197730 4.072877 2.940840 11 C 2.675399 3.197729 1.967503 2.445197 2.373557 12 H 3.511445 4.072876 2.445198 2.651038 2.555906 13 H 2.807069 2.940840 2.373559 2.555907 3.120917 14 C 2.675399 3.197729 3.132291 4.054139 3.459779 15 H 2.807069 2.940840 3.459780 4.205595 4.061889 16 H 3.511445 4.072876 4.054139 5.043463 4.205594 6 7 8 9 10 6 C 0.000000 7 H 1.088587 0.000000 8 H 1.089883 1.811272 0.000000 9 C 2.675398 2.807069 3.511445 0.000000 10 H 3.197728 2.940840 4.072876 1.090540 0.000000 11 C 3.132290 3.459779 4.054139 1.407494 2.143421 12 H 4.054138 4.205594 5.043463 2.149695 2.458463 13 H 3.459779 4.061889 4.205595 2.145463 3.084644 14 C 1.967502 2.373559 2.445197 1.407494 2.143420 15 H 2.373557 3.120917 2.555906 2.145464 3.084645 16 H 2.445196 2.555907 2.651037 2.149696 2.458463 11 12 13 14 15 11 C 0.000000 12 H 1.089882 0.000000 13 H 1.088587 1.811272 0.000000 14 C 2.437249 3.412462 2.742501 0.000000 15 H 2.742503 3.799352 2.599774 1.088587 0.000000 16 H 3.412462 4.290515 3.799352 1.089883 1.811273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431398 -0.000006 0.260171 2 1 0 1.823189 -0.000008 1.277902 3 6 0 0.950346 1.218620 -0.254202 4 1 0 1.311617 2.145252 0.191534 5 1 0 0.814238 1.299883 -1.331185 6 6 0 0.950335 -1.218628 -0.254202 7 1 0 0.814228 -1.299889 -1.331186 8 1 0 1.311599 -2.145263 0.191533 9 6 0 -1.431398 0.000006 -0.260170 10 1 0 -1.823189 0.000007 -1.277901 11 6 0 -0.950335 1.218628 0.254202 12 1 0 -1.311599 2.145263 -0.191533 13 1 0 -0.814228 1.299890 1.331186 14 6 0 -0.950346 -1.218620 0.254202 15 1 0 -0.814238 -1.299884 1.331186 16 1 0 -1.311616 -2.145252 -0.191534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148411 4.0709786 2.4592952 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6291592576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. 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) 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. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556983027 A.U. after 8 cycles Convg = 0.4736D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012938 -0.000000057 -0.000037779 2 1 -0.000004463 0.000000040 0.000008327 3 6 -0.000000627 -0.000029676 0.000011666 4 1 -0.000001072 0.000005176 -0.000000258 5 1 0.000004486 0.000000019 -0.000003789 6 6 -0.000000365 0.000029633 0.000011817 7 1 0.000004343 -0.000000009 -0.000003882 8 1 -0.000001158 -0.000005162 -0.000000312 9 6 -0.000012897 -0.000000151 0.000037807 10 1 0.000004478 -0.000000028 -0.000008343 11 6 0.000000266 -0.000029257 -0.000011917 12 1 0.000001123 0.000005026 0.000000366 13 1 -0.000004309 -0.000000037 0.000003907 14 6 0.000000682 0.000029749 -0.000011696 15 1 -0.000004483 -0.000000062 0.000003843 16 1 0.000001059 -0.000005203 0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037807 RMS 0.000012643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027349 RMS 0.000005470 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01877 0.00414 0.00597 0.00601 0.00684 Eigenvalues --- 0.01412 0.01466 0.01656 0.01740 0.01949 Eigenvalues --- 0.02002 0.02190 0.02226 0.02258 0.02429 Eigenvalues --- 0.04108 0.05679 0.06668 0.07334 0.07730 Eigenvalues --- 0.08702 0.08811 0.09122 0.09287 0.11252 Eigenvalues --- 0.11450 0.11942 0.13878 0.28114 0.28271 Eigenvalues --- 0.30284 0.30959 0.31399 0.32043 0.32918 Eigenvalues --- 0.35653 0.37409 0.37709 0.38020 0.42274 Eigenvalues --- 0.49328 0.51624 Eigenvectors required to have negative eigenvalues: R13 R6 R15 R7 R17 1 -0.36251 0.36244 -0.22704 0.22704 -0.22700 R9 R10 R8 R16 R14 1 0.22689 0.13822 0.13820 -0.13819 -0.13817 RFO step: Lambda0=9.915158972D-14 Lambda=-1.01276802D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R2 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R3 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R4 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R5 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R6 3.71804 0.00000 0.00000 0.00020 0.00020 3.71824 R7 4.62075 0.00000 0.00000 0.00018 0.00018 4.62094 R8 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R9 4.62075 0.00000 0.00000 0.00019 0.00019 4.62094 R10 4.48537 0.00000 0.00000 0.00015 0.00015 4.48553 R11 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R12 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R13 3.71804 0.00000 0.00000 0.00020 0.00020 3.71824 R14 4.48537 0.00000 0.00000 0.00015 0.00015 4.48553 R15 4.62075 0.00000 0.00000 0.00019 0.00019 4.62094 R16 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R17 4.62075 0.00000 0.00000 0.00018 0.00018 4.62094 R18 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R19 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R20 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R21 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R22 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R23 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R24 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 A1 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A2 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A3 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A4 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A7 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A8 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A9 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A10 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A11 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A12 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A13 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A14 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A15 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A16 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 A17 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A18 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A19 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 2.17161 0.00000 0.00000 -0.00003 -0.00003 2.17158 A22 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A23 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A24 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A25 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A26 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A27 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A28 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A29 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A30 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A31 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A32 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A33 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A34 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A35 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A36 2.17161 0.00000 0.00000 -0.00003 -0.00003 2.17158 A37 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 A38 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A39 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A40 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A41 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A43 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A44 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A45 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A46 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A47 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A48 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A49 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39476 D2 2.85563 0.00000 0.00000 -0.00003 -0.00003 2.85560 D3 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56687 D4 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D5 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13389 D6 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D7 -0.72311 0.00000 0.00000 0.00010 0.00010 -0.72302 D8 1.13763 0.00000 0.00000 0.00006 0.00006 1.13770 D9 1.11330 0.00000 0.00000 0.00006 0.00006 1.11337 D10 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D11 -2.85563 0.00000 0.00000 0.00003 0.00003 -2.85560 D12 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D13 1.56681 0.00000 0.00000 0.00007 0.00007 1.56687 D14 1.13380 0.00000 0.00000 0.00009 0.00009 1.13389 D15 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D16 0.72311 0.00000 0.00000 -0.00010 -0.00010 0.72302 D17 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D18 -1.13763 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D19 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D20 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D21 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94286 D22 0.94285 0.00000 0.00000 0.00001 0.00001 0.94286 D23 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56687 D24 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D25 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13389 D26 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39476 D27 2.85563 0.00000 0.00000 -0.00003 -0.00003 2.85560 D28 1.13763 0.00000 0.00000 0.00006 0.00006 1.13770 D29 1.11330 0.00000 0.00000 0.00006 0.00006 1.11337 D30 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D31 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D32 -0.72311 0.00000 0.00000 0.00010 0.00010 -0.72302 D33 1.56681 0.00000 0.00000 0.00007 0.00007 1.56687 D34 1.13380 0.00000 0.00000 0.00009 0.00009 1.13389 D35 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D36 -2.85563 0.00000 0.00000 0.00003 0.00003 -2.85560 D37 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D38 -1.13763 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D39 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D40 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D41 0.72311 0.00000 0.00000 -0.00010 -0.00010 0.72302 D42 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000115 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-5.063789D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,11) 1.9675 -DE/DX = 0.0 ! ! R7 R(3,12) 2.4452 -DE/DX = 0.0 ! ! R8 R(3,13) 2.3736 -DE/DX = 0.0 ! ! R9 R(4,11) 2.4452 -DE/DX = 0.0 ! ! R10 R(5,11) 2.3736 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R13 R(6,14) 1.9675 -DE/DX = 0.0 ! ! R14 R(6,15) 2.3736 -DE/DX = 0.0 ! ! R15 R(6,16) 2.4452 -DE/DX = 0.0 ! ! R16 R(7,14) 2.3736 -DE/DX = 0.0 ! ! R17 R(8,14) 2.4452 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R19 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R20 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R22 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6354 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6354 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9509 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2534 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9644 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.6353 -DE/DX = 0.0 ! ! A7 A(1,3,12) 129.4133 -DE/DX = 0.0 ! ! A8 A(1,3,13) 92.2714 -DE/DX = 0.0 ! ! A9 A(4,3,5) 112.4944 -DE/DX = 0.0 ! ! A10 A(4,3,12) 88.5074 -DE/DX = 0.0 ! ! A11 A(4,3,13) 86.7983 -DE/DX = 0.0 ! ! A12 A(5,3,12) 83.1889 -DE/DX = 0.0 ! ! A13 A(5,3,13) 124.4237 -DE/DX = 0.0 ! ! A14 A(12,3,13) 44.1261 -DE/DX = 0.0 ! ! A15 A(1,6,7) 117.9644 -DE/DX = 0.0 ! ! A16 A(1,6,8) 118.2534 -DE/DX = 0.0 ! ! A17 A(1,6,14) 103.6354 -DE/DX = 0.0 ! ! A18 A(1,6,15) 92.2715 -DE/DX = 0.0 ! ! A19 A(1,6,16) 129.4134 -DE/DX = 0.0 ! ! A20 A(7,6,8) 112.4944 -DE/DX = 0.0 ! ! A21 A(7,6,15) 124.4239 -DE/DX = 0.0 ! ! A22 A(7,6,16) 83.1891 -DE/DX = 0.0 ! ! A23 A(8,6,15) 86.7983 -DE/DX = 0.0 ! ! A24 A(8,6,16) 88.5075 -DE/DX = 0.0 ! ! A25 A(15,6,16) 44.1262 -DE/DX = 0.0 ! ! A26 A(10,9,11) 117.6354 -DE/DX = 0.0 ! ! A27 A(10,9,14) 117.6354 -DE/DX = 0.0 ! ! A28 A(11,9,14) 119.9509 -DE/DX = 0.0 ! ! A29 A(3,11,9) 103.6353 -DE/DX = 0.0 ! ! A30 A(4,11,5) 44.1262 -DE/DX = 0.0 ! ! A31 A(4,11,9) 129.4134 -DE/DX = 0.0 ! ! A32 A(4,11,12) 88.5075 -DE/DX = 0.0 ! ! A33 A(4,11,13) 83.1891 -DE/DX = 0.0 ! ! A34 A(5,11,9) 92.2715 -DE/DX = 0.0 ! ! A35 A(5,11,12) 86.7983 -DE/DX = 0.0 ! ! A36 A(5,11,13) 124.4239 -DE/DX = 0.0 ! ! A37 A(9,11,12) 118.2534 -DE/DX = 0.0 ! ! A38 A(9,11,13) 117.9644 -DE/DX = 0.0 ! ! A39 A(12,11,13) 112.4944 -DE/DX = 0.0 ! ! A40 A(6,14,9) 103.6353 -DE/DX = 0.0 ! ! A41 A(7,14,8) 44.1261 -DE/DX = 0.0 ! ! A42 A(7,14,9) 92.2714 -DE/DX = 0.0 ! ! A43 A(7,14,15) 124.4237 -DE/DX = 0.0 ! ! A44 A(7,14,16) 86.7983 -DE/DX = 0.0 ! ! A45 A(8,14,9) 129.4133 -DE/DX = 0.0 ! ! A46 A(8,14,15) 83.189 -DE/DX = 0.0 ! ! A47 A(8,14,16) 88.5074 -DE/DX = 0.0 ! ! A48 A(9,14,15) 117.9645 -DE/DX = 0.0 ! ! A49 A(9,14,16) 118.2534 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.4944 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.6226 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6156 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -89.7715 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) -91.1655 -DE/DX = 0.0 ! ! D5 D(2,1,3,13) -64.9622 -DE/DX = 0.0 ! ! D6 D(6,1,3,4) 177.5758 -DE/DX = 0.0 ! ! D7 D(6,1,3,5) -41.4313 -DE/DX = 0.0 ! ! D8 D(6,1,3,11) 65.1816 -DE/DX = 0.0 ! ! D9 D(6,1,3,12) 63.7876 -DE/DX = 0.0 ! ! D10 D(6,1,3,13) 89.9909 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -163.6155 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -22.6228 -DE/DX = 0.0 ! ! D13 D(2,1,6,14) 89.7714 -DE/DX = 0.0 ! ! D14 D(2,1,6,15) 64.9622 -DE/DX = 0.0 ! ! D15 D(2,1,6,16) 91.1655 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) 41.4314 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) -177.5759 -DE/DX = 0.0 ! ! D18 D(3,1,6,14) -65.1817 -DE/DX = 0.0 ! ! D19 D(3,1,6,15) -89.991 -DE/DX = 0.0 ! ! D20 D(3,1,6,16) -63.7876 -DE/DX = 0.0 ! ! D21 D(1,3,11,9) -54.0216 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.0216 -DE/DX = 0.0 ! ! D23 D(10,9,11,3) -89.7715 -DE/DX = 0.0 ! ! D24 D(10,9,11,4) -91.1655 -DE/DX = 0.0 ! ! D25 D(10,9,11,5) -64.9622 -DE/DX = 0.0 ! ! D26 D(10,9,11,12) 22.6227 -DE/DX = 0.0 ! ! D27 D(10,9,11,13) 163.6155 -DE/DX = 0.0 ! ! D28 D(14,9,11,3) 65.1816 -DE/DX = 0.0 ! ! D29 D(14,9,11,4) 63.7876 -DE/DX = 0.0 ! ! D30 D(14,9,11,5) 89.9909 -DE/DX = 0.0 ! ! D31 D(14,9,11,12) 177.5759 -DE/DX = 0.0 ! ! D32 D(14,9,11,13) -41.4314 -DE/DX = 0.0 ! ! D33 D(10,9,14,6) 89.7715 -DE/DX = 0.0 ! ! D34 D(10,9,14,7) 64.9622 -DE/DX = 0.0 ! ! D35 D(10,9,14,8) 91.1655 -DE/DX = 0.0 ! ! D36 D(10,9,14,15) -163.6155 -DE/DX = 0.0 ! ! D37 D(10,9,14,16) -22.6226 -DE/DX = 0.0 ! ! D38 D(11,9,14,6) -65.1816 -DE/DX = 0.0 ! ! D39 D(11,9,14,7) -89.9909 -DE/DX = 0.0 ! ! D40 D(11,9,14,8) -63.7876 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 41.4313 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.5757 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429309 0.000886 -0.271311 2 1 0 1.813168 0.001129 -1.292061 3 6 0 0.953012 -1.218034 0.246778 4 1 0 1.311363 -2.144445 -0.201766 5 1 0 0.825338 -1.299385 1.324787 6 6 0 0.951527 1.219214 0.246802 7 1 0 0.823757 1.300387 1.324813 8 1 0 1.308751 2.146069 -0.201722 9 6 0 -1.429350 -0.000860 0.271293 10 1 0 -1.813209 -0.001103 1.292043 11 6 0 -0.951569 -1.219189 -0.246819 12 1 0 -1.308792 -2.146044 0.201705 13 1 0 -0.823798 -1.300362 -1.324831 14 6 0 -0.953052 1.218060 -0.246795 15 1 0 -0.825379 1.299411 -1.324804 16 1 0 -1.311403 2.144471 0.201748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090540 0.000000 3 C 1.407494 2.143420 0.000000 4 H 2.149696 2.458463 1.089883 0.000000 5 H 2.145463 3.084645 1.088587 1.811273 0.000000 6 C 1.407494 2.143421 2.437248 3.412462 2.742502 7 H 2.145463 3.084645 2.742501 3.799352 2.599773 8 H 2.149695 2.458464 3.412462 4.290515 3.799352 9 C 2.909700 3.599722 2.675399 3.511445 2.807068 10 H 3.599722 4.452887 3.197730 4.072877 2.940840 11 C 2.675399 3.197729 1.967503 2.445197 2.373557 12 H 3.511445 4.072876 2.445198 2.651038 2.555906 13 H 2.807069 2.940840 2.373559 2.555907 3.120917 14 C 2.675399 3.197729 3.132291 4.054139 3.459779 15 H 2.807069 2.940840 3.459780 4.205595 4.061889 16 H 3.511445 4.072876 4.054139 5.043463 4.205594 6 7 8 9 10 6 C 0.000000 7 H 1.088587 0.000000 8 H 1.089883 1.811272 0.000000 9 C 2.675398 2.807069 3.511445 0.000000 10 H 3.197728 2.940840 4.072876 1.090540 0.000000 11 C 3.132290 3.459779 4.054139 1.407494 2.143421 12 H 4.054138 4.205594 5.043463 2.149695 2.458463 13 H 3.459779 4.061889 4.205595 2.145463 3.084644 14 C 1.967502 2.373559 2.445197 1.407494 2.143420 15 H 2.373557 3.120917 2.555906 2.145464 3.084645 16 H 2.445196 2.555907 2.651037 2.149696 2.458463 11 12 13 14 15 11 C 0.000000 12 H 1.089882 0.000000 13 H 1.088587 1.811272 0.000000 14 C 2.437249 3.412462 2.742501 0.000000 15 H 2.742503 3.799352 2.599774 1.088587 0.000000 16 H 3.412462 4.290515 3.799352 1.089883 1.811273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431398 -0.000006 0.260171 2 1 0 1.823189 -0.000008 1.277902 3 6 0 0.950346 1.218620 -0.254202 4 1 0 1.311617 2.145252 0.191534 5 1 0 0.814238 1.299883 -1.331185 6 6 0 0.950335 -1.218628 -0.254202 7 1 0 0.814228 -1.299889 -1.331186 8 1 0 1.311599 -2.145263 0.191533 9 6 0 -1.431398 0.000006 -0.260170 10 1 0 -1.823189 0.000007 -1.277901 11 6 0 -0.950335 1.218628 0.254202 12 1 0 -1.311599 2.145263 -0.191533 13 1 0 -0.814228 1.299890 1.331186 14 6 0 -0.950346 -1.218620 0.254202 15 1 0 -0.814238 -1.299884 1.331186 16 1 0 -1.311616 -2.145252 -0.191534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148411 4.0709786 2.4592952 ********************************************************************** 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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14653 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94236 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24485 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52918 1.56367 1.58511 1.71490 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80934 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831603 0.377857 0.552864 -0.028095 -0.033089 0.552864 2 H 0.377857 0.616933 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552864 -0.053272 5.092115 0.359563 0.375396 -0.047611 4 H -0.028095 -0.007270 0.359563 0.577365 -0.041723 0.005478 5 H -0.033089 0.005619 0.375396 -0.041723 0.575623 -0.008052 6 C 0.552864 -0.053272 -0.047611 0.005478 -0.008052 5.092116 7 H -0.033089 0.005619 -0.008052 -0.000122 0.004809 0.375396 8 H -0.028095 -0.007270 0.005478 -0.000204 -0.000122 0.359563 9 C -0.055276 -0.000547 -0.040064 0.002173 -0.007664 -0.040065 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040065 -0.001121 0.148790 -0.009394 -0.023419 -0.021660 12 H 0.002173 -0.000048 -0.009394 -0.000789 -0.002091 0.000565 13 H -0.007664 0.001524 -0.023418 -0.002091 0.002412 -0.000150 14 C -0.040065 -0.001121 -0.021659 0.000565 -0.000150 0.148790 15 H -0.007664 0.001524 -0.000150 -0.000044 0.000066 -0.023419 16 H 0.002173 -0.000048 0.000565 -0.000002 -0.000044 -0.009394 7 8 9 10 11 12 1 C -0.033089 -0.028095 -0.055276 -0.000547 -0.040065 0.002173 2 H 0.005619 -0.007270 -0.000547 0.000027 -0.001121 -0.000048 3 C -0.008052 0.005478 -0.040064 -0.001121 0.148790 -0.009394 4 H -0.000122 -0.000204 0.002173 -0.000048 -0.009394 -0.000789 5 H 0.004809 -0.000122 -0.007664 0.001524 -0.023419 -0.002091 6 C 0.375396 0.359563 -0.040065 -0.001121 -0.021660 0.000565 7 H 0.575623 -0.041723 -0.007664 0.001524 -0.000150 -0.000044 8 H -0.041723 0.577365 0.002173 -0.000048 0.000565 -0.000002 9 C -0.007664 0.002173 4.831603 0.377857 0.552864 -0.028095 10 H 0.001524 -0.000048 0.377857 0.616933 -0.053272 -0.007270 11 C -0.000150 0.000565 0.552864 -0.053272 5.092116 0.359563 12 H -0.000044 -0.000002 -0.028095 -0.007270 0.359563 0.577365 13 H 0.000066 -0.000044 -0.033089 0.005619 0.375396 -0.041723 14 C -0.023418 -0.009394 0.552864 -0.053272 -0.047611 0.005478 15 H 0.002412 -0.002091 -0.033089 0.005619 -0.008052 -0.000122 16 H -0.002091 -0.000789 -0.028095 -0.007270 0.005478 -0.000204 13 14 15 16 1 C -0.007664 -0.040065 -0.007664 0.002173 2 H 0.001524 -0.001121 0.001524 -0.000048 3 C -0.023418 -0.021659 -0.000150 0.000565 4 H -0.002091 0.000565 -0.000044 -0.000002 5 H 0.002412 -0.000150 0.000066 -0.000044 6 C -0.000150 0.148790 -0.023419 -0.009394 7 H 0.000066 -0.023418 0.002412 -0.002091 8 H -0.000044 -0.009394 -0.002091 -0.000789 9 C -0.033089 0.552864 -0.033089 -0.028095 10 H 0.005619 -0.053272 0.005619 -0.007270 11 C 0.375396 -0.047611 -0.008052 0.005478 12 H -0.041723 0.005478 -0.000122 -0.000204 13 H 0.575624 -0.008052 0.004809 -0.000122 14 C -0.008052 5.092115 0.375396 0.359563 15 H 0.004809 0.375396 0.575623 -0.041723 16 H -0.000122 0.359563 -0.041723 0.577365 Mulliken atomic charges: 1 1 C -0.045887 2 H 0.114867 3 C -0.330028 4 H 0.144637 5 H 0.150902 6 C -0.330029 7 H 0.150902 8 H 0.144637 9 C -0.045887 10 H 0.114867 11 C -0.330029 12 H 0.144637 13 H 0.150902 14 C -0.330028 15 H 0.150902 16 H 0.144637 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068980 3 C -0.034490 6 C -0.034490 9 C 0.068980 11 C -0.034490 14 C -0.034490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.0551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0094 YYYY= -319.8148 ZZZZ= -91.2951 XXXY= 0.0002 XXXZ= 10.2051 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4063 XXZZ= -73.1114 YYZZ= -70.6275 XXYZ= 0.0000 YYXZ= 3.3161 ZZXY= 0.0000 N-N= 2.306291592576D+02 E-N=-1.003393514772D+03 KE= 2.321957775741D+02 1|1|UNPC-CHWS-100|FTS|RB3LYP|6-31G(d)|C6H10|MAW210|30-Nov-2012|0||# op t=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) scrf=check||opt_chair_berny _631G_maw||0,1|C,1.4293088023,0.0008855782,-0.2713113437|H,1.813167782 4,0.0011291236,-1.2920605051|C,0.9530119915,-1.2180339945,0.2467775725 |H,1.3113627547,-2.1444451213,-0.2017657734|H,0.8253382602,-1.29938495 38,1.3247866033|C,0.9515271751,1.2192138115,0.2468018585|H,0.823756791 2,1.3003871949,1.324812986|H,1.3087511019,2.1460694403,-0.2017221268|C ,-1.4293496899,-0.0008600232,0.2712934814|H,-1.8132088188,-0.001103383 9,1.2920426071|C,-0.9515685284,-1.2191886244,-0.2468193775|H,-1.308792 4506,-2.1460438127,0.201704897|H,-0.823798165,-1.3003619432,-1.3248305 309|C,-0.953052384,1.2180595144,-0.2467952586|H,-0.8253790715,1.299411 1402,-1.3248043962|H,-1.3114029912,2.144470614,0.2017483966||Version=E M64W-G09RevC.01|State=1-A|HF=-234.556983|RMSD=4.736e-009|RMSF=1.264e-0 05|Dipole=-0.0000006,0.,0.0000002|Quadrupole=-3.2154407,1.9223202,1.29 31205,-0.0031145,-1.2070656,-0.0007286|PG=C01 [X(C6H10)]||@ This summer one third of the nation will be ill-housed ill-nourished and ill-clad. Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 11 minutes 58.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 16:27:04 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: H:\desktop\1.PhysComp\Day 4\Chair4\chair_ts_berny_631G_maw.chk ------------------------ opt_chair_berny_631G_maw ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4293088023,0.0008855782,-0.2713113437 H,0,1.8131677824,0.0011291236,-1.2920605051 C,0,0.9530119915,-1.2180339945,0.2467775725 H,0,1.3113627547,-2.1444451213,-0.2017657734 H,0,0.8253382602,-1.2993849538,1.3247866033 C,0,0.9515271751,1.2192138115,0.2468018585 H,0,0.8237567912,1.3003871949,1.324812986 H,0,1.3087511019,2.1460694403,-0.2017221268 C,0,-1.4293496899,-0.0008600232,0.2712934814 H,0,-1.8132088188,-0.0011033839,1.2920426071 C,0,-0.9515685284,-1.2191886244,-0.2468193775 H,0,-1.3087924506,-2.1460438127,0.201704897 H,0,-0.823798165,-1.3003619432,-1.3248305309 C,0,-0.953052384,1.2180595144,-0.2467952586 H,0,-0.8253790715,1.2994111402,-1.3248043962 H,0,-1.3114029912,2.144470614,0.2017483966 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4075 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.9675 calculate D2E/DX2 analytically ! ! R7 R(3,12) 2.4452 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.3736 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.4452 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.3736 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(6,14) 1.9675 calculate D2E/DX2 analytically ! ! R14 R(6,15) 2.3736 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.4452 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.3736 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.4452 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.4075 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.4075 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6354 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6354 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9509 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2534 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9644 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 103.6353 calculate D2E/DX2 analytically ! ! A7 A(1,3,12) 129.4133 calculate D2E/DX2 analytically ! ! A8 A(1,3,13) 92.2714 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 112.4944 calculate D2E/DX2 analytically ! ! A10 A(4,3,12) 88.5074 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 86.7983 calculate D2E/DX2 analytically ! ! A12 A(5,3,12) 83.1889 calculate D2E/DX2 analytically ! ! A13 A(5,3,13) 124.4237 calculate D2E/DX2 analytically ! ! A14 A(12,3,13) 44.1261 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 117.9644 calculate D2E/DX2 analytically ! ! A16 A(1,6,8) 118.2534 calculate D2E/DX2 analytically ! ! A17 A(1,6,14) 103.6354 calculate D2E/DX2 analytically ! ! A18 A(1,6,15) 92.2715 calculate D2E/DX2 analytically ! ! A19 A(1,6,16) 129.4134 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 112.4944 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 124.4239 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 83.1891 calculate D2E/DX2 analytically ! ! A23 A(8,6,15) 86.7983 calculate D2E/DX2 analytically ! ! A24 A(8,6,16) 88.5075 calculate D2E/DX2 analytically ! ! A25 A(15,6,16) 44.1262 calculate D2E/DX2 analytically ! ! A26 A(10,9,11) 117.6354 calculate D2E/DX2 analytically ! ! A27 A(10,9,14) 117.6354 calculate D2E/DX2 analytically ! ! A28 A(11,9,14) 119.9509 calculate D2E/DX2 analytically ! ! A29 A(3,11,9) 103.6353 calculate D2E/DX2 analytically ! ! A30 A(4,11,5) 44.1262 calculate D2E/DX2 analytically ! ! A31 A(4,11,9) 129.4134 calculate D2E/DX2 analytically ! ! A32 A(4,11,12) 88.5075 calculate D2E/DX2 analytically ! ! A33 A(4,11,13) 83.1891 calculate D2E/DX2 analytically ! ! A34 A(5,11,9) 92.2715 calculate D2E/DX2 analytically ! ! A35 A(5,11,12) 86.7983 calculate D2E/DX2 analytically ! ! A36 A(5,11,13) 124.4239 calculate D2E/DX2 analytically ! ! A37 A(9,11,12) 118.2534 calculate D2E/DX2 analytically ! ! A38 A(9,11,13) 117.9644 calculate D2E/DX2 analytically ! ! A39 A(12,11,13) 112.4944 calculate D2E/DX2 analytically ! ! A40 A(6,14,9) 103.6353 calculate D2E/DX2 analytically ! ! A41 A(7,14,8) 44.1261 calculate D2E/DX2 analytically ! ! A42 A(7,14,9) 92.2714 calculate D2E/DX2 analytically ! ! A43 A(7,14,15) 124.4237 calculate D2E/DX2 analytically ! ! A44 A(7,14,16) 86.7983 calculate D2E/DX2 analytically ! ! A45 A(8,14,9) 129.4133 calculate D2E/DX2 analytically ! ! A46 A(8,14,15) 83.189 calculate D2E/DX2 analytically ! ! A47 A(8,14,16) 88.5074 calculate D2E/DX2 analytically ! ! A48 A(9,14,15) 117.9645 calculate D2E/DX2 analytically ! ! A49 A(9,14,16) 118.2534 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 112.4944 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 22.6226 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 163.6156 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -89.7715 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) -91.1655 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,13) -64.9622 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,4) 177.5758 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,5) -41.4313 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,11) 65.1816 calculate D2E/DX2 analytically ! ! D9 D(6,1,3,12) 63.7876 calculate D2E/DX2 analytically ! ! D10 D(6,1,3,13) 89.9909 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -163.6155 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -22.6228 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,14) 89.7714 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,15) 64.9622 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,16) 91.1655 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) 41.4314 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) -177.5759 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,14) -65.1817 calculate D2E/DX2 analytically ! ! D19 D(3,1,6,15) -89.991 calculate D2E/DX2 analytically ! ! D20 D(3,1,6,16) -63.7876 calculate D2E/DX2 analytically ! ! D21 D(1,3,11,9) -54.0216 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 54.0216 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,3) -89.7715 calculate D2E/DX2 analytically ! ! D24 D(10,9,11,4) -91.1655 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,5) -64.9622 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,12) 22.6227 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,13) 163.6155 calculate D2E/DX2 analytically ! ! D28 D(14,9,11,3) 65.1816 calculate D2E/DX2 analytically ! ! D29 D(14,9,11,4) 63.7876 calculate D2E/DX2 analytically ! ! D30 D(14,9,11,5) 89.9909 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,12) 177.5759 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,13) -41.4314 calculate D2E/DX2 analytically ! ! D33 D(10,9,14,6) 89.7715 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,7) 64.9622 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,8) 91.1655 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,15) -163.6155 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,16) -22.6226 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,6) -65.1816 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,7) -89.9909 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,8) -63.7876 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 41.4313 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.5757 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429309 0.000886 -0.271311 2 1 0 1.813168 0.001129 -1.292061 3 6 0 0.953012 -1.218034 0.246778 4 1 0 1.311363 -2.144445 -0.201766 5 1 0 0.825338 -1.299385 1.324787 6 6 0 0.951527 1.219214 0.246802 7 1 0 0.823757 1.300387 1.324813 8 1 0 1.308751 2.146069 -0.201722 9 6 0 -1.429350 -0.000860 0.271293 10 1 0 -1.813209 -0.001103 1.292043 11 6 0 -0.951569 -1.219189 -0.246819 12 1 0 -1.308792 -2.146044 0.201705 13 1 0 -0.823798 -1.300362 -1.324831 14 6 0 -0.953052 1.218060 -0.246795 15 1 0 -0.825379 1.299411 -1.324804 16 1 0 -1.311403 2.144471 0.201748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090540 0.000000 3 C 1.407494 2.143420 0.000000 4 H 2.149696 2.458463 1.089883 0.000000 5 H 2.145463 3.084645 1.088587 1.811273 0.000000 6 C 1.407494 2.143421 2.437248 3.412462 2.742502 7 H 2.145463 3.084645 2.742501 3.799352 2.599773 8 H 2.149695 2.458464 3.412462 4.290515 3.799352 9 C 2.909700 3.599722 2.675399 3.511445 2.807068 10 H 3.599722 4.452887 3.197730 4.072877 2.940840 11 C 2.675399 3.197729 1.967503 2.445197 2.373557 12 H 3.511445 4.072876 2.445198 2.651038 2.555906 13 H 2.807069 2.940840 2.373559 2.555907 3.120917 14 C 2.675399 3.197729 3.132291 4.054139 3.459779 15 H 2.807069 2.940840 3.459780 4.205595 4.061889 16 H 3.511445 4.072876 4.054139 5.043463 4.205594 6 7 8 9 10 6 C 0.000000 7 H 1.088587 0.000000 8 H 1.089883 1.811272 0.000000 9 C 2.675398 2.807069 3.511445 0.000000 10 H 3.197728 2.940840 4.072876 1.090540 0.000000 11 C 3.132290 3.459779 4.054139 1.407494 2.143421 12 H 4.054138 4.205594 5.043463 2.149695 2.458463 13 H 3.459779 4.061889 4.205595 2.145463 3.084644 14 C 1.967502 2.373559 2.445197 1.407494 2.143420 15 H 2.373557 3.120917 2.555906 2.145464 3.084645 16 H 2.445196 2.555907 2.651037 2.149696 2.458463 11 12 13 14 15 11 C 0.000000 12 H 1.089882 0.000000 13 H 1.088587 1.811272 0.000000 14 C 2.437249 3.412462 2.742501 0.000000 15 H 2.742503 3.799352 2.599774 1.088587 0.000000 16 H 3.412462 4.290515 3.799352 1.089883 1.811273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431398 -0.000006 0.260171 2 1 0 1.823189 -0.000008 1.277902 3 6 0 0.950346 1.218620 -0.254202 4 1 0 1.311617 2.145252 0.191534 5 1 0 0.814238 1.299883 -1.331185 6 6 0 0.950335 -1.218628 -0.254202 7 1 0 0.814228 -1.299889 -1.331186 8 1 0 1.311599 -2.145263 0.191533 9 6 0 -1.431398 0.000006 -0.260170 10 1 0 -1.823189 0.000007 -1.277901 11 6 0 -0.950335 1.218628 0.254202 12 1 0 -1.311599 2.145263 -0.191533 13 1 0 -0.814228 1.299890 1.331186 14 6 0 -0.950346 -1.218620 0.254202 15 1 0 -0.814238 -1.299884 1.331186 16 1 0 -1.311616 -2.145252 -0.191534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148411 4.0709786 2.4592952 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6291592576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: H:\desktop\1.PhysComp\Day 4\Chair4\chair_ts_berny_631G_maw.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) 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. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556983027 A.U. after 1 cycles Convg = 0.3209D-08 -V/T = 2.0102 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.51D-14 1.96D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14653 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94236 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24485 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52918 1.56367 1.58511 1.71490 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80934 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831602 0.377857 0.552864 -0.028095 -0.033089 0.552864 2 H 0.377857 0.616933 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552864 -0.053272 5.092115 0.359563 0.375396 -0.047611 4 H -0.028095 -0.007270 0.359563 0.577365 -0.041723 0.005478 5 H -0.033089 0.005619 0.375396 -0.041723 0.575623 -0.008052 6 C 0.552864 -0.053272 -0.047611 0.005478 -0.008052 5.092116 7 H -0.033089 0.005619 -0.008052 -0.000122 0.004809 0.375396 8 H -0.028095 -0.007270 0.005478 -0.000204 -0.000122 0.359563 9 C -0.055276 -0.000547 -0.040065 0.002173 -0.007664 -0.040065 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040065 -0.001121 0.148790 -0.009394 -0.023419 -0.021660 12 H 0.002173 -0.000048 -0.009394 -0.000789 -0.002091 0.000565 13 H -0.007664 0.001524 -0.023418 -0.002091 0.002412 -0.000150 14 C -0.040065 -0.001121 -0.021659 0.000565 -0.000150 0.148790 15 H -0.007664 0.001524 -0.000150 -0.000044 0.000066 -0.023419 16 H 0.002173 -0.000048 0.000565 -0.000002 -0.000044 -0.009394 7 8 9 10 11 12 1 C -0.033089 -0.028095 -0.055276 -0.000547 -0.040065 0.002173 2 H 0.005619 -0.007270 -0.000547 0.000027 -0.001121 -0.000048 3 C -0.008052 0.005478 -0.040065 -0.001121 0.148790 -0.009394 4 H -0.000122 -0.000204 0.002173 -0.000048 -0.009394 -0.000789 5 H 0.004809 -0.000122 -0.007664 0.001524 -0.023419 -0.002091 6 C 0.375396 0.359563 -0.040065 -0.001121 -0.021660 0.000565 7 H 0.575624 -0.041723 -0.007664 0.001524 -0.000150 -0.000044 8 H -0.041723 0.577365 0.002173 -0.000048 0.000565 -0.000002 9 C -0.007664 0.002173 4.831603 0.377857 0.552864 -0.028095 10 H 0.001524 -0.000048 0.377857 0.616933 -0.053272 -0.007270 11 C -0.000150 0.000565 0.552864 -0.053272 5.092116 0.359563 12 H -0.000044 -0.000002 -0.028095 -0.007270 0.359563 0.577365 13 H 0.000066 -0.000044 -0.033089 0.005619 0.375396 -0.041723 14 C -0.023418 -0.009394 0.552864 -0.053272 -0.047611 0.005478 15 H 0.002412 -0.002091 -0.033089 0.005619 -0.008052 -0.000122 16 H -0.002091 -0.000789 -0.028095 -0.007270 0.005478 -0.000204 13 14 15 16 1 C -0.007664 -0.040065 -0.007664 0.002173 2 H 0.001524 -0.001121 0.001524 -0.000048 3 C -0.023418 -0.021659 -0.000150 0.000565 4 H -0.002091 0.000565 -0.000044 -0.000002 5 H 0.002412 -0.000150 0.000066 -0.000044 6 C -0.000150 0.148790 -0.023419 -0.009394 7 H 0.000066 -0.023418 0.002412 -0.002091 8 H -0.000044 -0.009394 -0.002091 -0.000789 9 C -0.033089 0.552864 -0.033089 -0.028095 10 H 0.005619 -0.053272 0.005619 -0.007270 11 C 0.375396 -0.047611 -0.008052 0.005478 12 H -0.041723 0.005478 -0.000122 -0.000204 13 H 0.575623 -0.008052 0.004809 -0.000122 14 C -0.008052 5.092115 0.375396 0.359563 15 H 0.004809 0.375396 0.575623 -0.041723 16 H -0.000122 0.359563 -0.041723 0.577365 Mulliken atomic charges: 1 1 C -0.045886 2 H 0.114867 3 C -0.330028 4 H 0.144637 5 H 0.150902 6 C -0.330029 7 H 0.150902 8 H 0.144637 9 C -0.045887 10 H 0.114867 11 C -0.330029 12 H 0.144637 13 H 0.150902 14 C -0.330028 15 H 0.150902 16 H 0.144637 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068981 3 C -0.034490 6 C -0.034490 9 C 0.068980 11 C -0.034490 14 C -0.034490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.199730 2 H 0.009252 3 C 0.126315 4 H -0.001759 5 H -0.029317 6 C 0.126316 7 H -0.029318 8 H -0.001759 9 C -0.199731 10 H 0.009252 11 C 0.126316 12 H -0.001759 13 H -0.029317 14 C 0.126316 15 H -0.029317 16 H -0.001759 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.190478 2 H 0.000000 3 C 0.095239 4 H 0.000000 5 H 0.000000 6 C 0.095239 7 H 0.000000 8 H 0.000000 9 C -0.190478 10 H 0.000000 11 C 0.095239 12 H 0.000000 13 H 0.000000 14 C 0.095239 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0094 YYYY= -319.8148 ZZZZ= -91.2951 XXXY= 0.0002 XXXZ= 10.2051 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4063 XXZZ= -73.1114 YYZZ= -70.6275 XXYZ= 0.0000 YYXZ= 3.3161 ZZXY= 0.0000 N-N= 2.306291592576D+02 E-N=-1.003393515088D+03 KE= 2.321957777177D+02 Exact polarizability: 72.864 0.000 75.898 6.017 0.000 53.231 Approx polarizability: 136.615 0.000 119.563 14.515 0.000 78.977 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.5331 0.0009 0.0010 0.0011 21.8421 27.2451 Low frequencies --- 39.6885 194.4988 267.9752 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -565.5331 194.4988 267.9421 Red. masses -- 10.4777 2.1448 7.9640 Frc consts -- 1.9744 0.0478 0.3369 IR Inten -- 0.0829 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 2 1 0.00 0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 3 6 0.45 -0.04 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 4 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 5 1 -0.11 -0.03 0.01 0.17 0.20 0.15 0.14 -0.04 -0.04 6 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 0.38 0.00 -0.08 7 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 0.14 0.04 -0.04 8 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 0.24 -0.02 -0.03 9 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 10 1 0.00 0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 11 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 12 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.03 13 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 -0.14 -0.04 0.04 14 6 0.45 -0.04 -0.08 0.04 0.03 0.15 -0.38 0.00 0.08 15 1 -0.11 -0.03 0.01 0.17 0.20 0.15 -0.14 0.04 0.04 16 1 0.14 0.03 0.01 0.01 -0.05 0.33 -0.24 -0.02 0.03 4 5 6 A A A Frequencies -- 375.6135 387.7342 439.3673 Red. masses -- 1.9548 4.2985 1.7817 Frc consts -- 0.1625 0.3807 0.2026 IR Inten -- 3.3006 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 2 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 3 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 4 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 5 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 6 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 7 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 8 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 9 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 10 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 11 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 12 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 13 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 14 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 15 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 16 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 7 8 9 A A A Frequencies -- 486.9946 518.3579 780.3228 Red. masses -- 1.5360 2.7520 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2473 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.03 0.24 0.00 0.02 -0.11 0.00 0.05 2 1 -0.39 0.00 0.08 0.58 0.00 -0.12 0.46 0.00 -0.17 3 6 0.05 0.06 -0.01 -0.03 -0.06 0.08 0.00 0.03 0.02 4 1 0.00 -0.03 0.23 -0.05 0.01 -0.04 0.27 0.01 -0.16 5 1 0.20 0.26 -0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 6 6 0.05 -0.06 -0.01 -0.03 0.06 0.08 0.00 -0.03 0.02 7 1 0.20 -0.26 -0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 8 1 0.00 0.03 0.23 -0.05 -0.01 -0.04 0.27 -0.01 -0.16 9 6 -0.10 0.00 -0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 10 1 -0.39 0.00 0.08 -0.58 0.00 0.12 -0.46 0.00 0.17 11 6 0.05 -0.06 -0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 12 1 0.00 0.03 0.23 0.05 0.01 0.04 -0.27 0.01 0.16 13 1 0.20 -0.26 -0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 14 6 0.05 0.06 -0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 15 1 0.20 0.26 -0.01 0.07 0.14 -0.08 0.12 0.08 -0.03 16 1 0.00 -0.03 0.23 0.05 -0.01 0.04 -0.27 -0.01 0.16 10 11 12 A A A Frequencies -- 791.5016 828.5287 882.7278 Red. masses -- 1.7477 1.1728 1.1206 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.4266 0.0000 30.2606 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 0.04 0.00 2 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 0.16 0.00 3 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 -0.04 -0.02 4 1 -0.33 0.03 0.11 0.19 0.12 -0.27 -0.40 -0.01 0.22 5 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 -0.10 0.12 0.01 6 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 -0.04 0.02 7 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 8 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 9 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 0.04 0.00 10 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 0.16 0.00 11 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 -0.04 0.02 12 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 0.40 -0.01 -0.22 13 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 0.10 0.12 -0.01 14 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 15 1 0.11 0.04 -0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 16 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 13 14 15 A A A Frequencies -- 940.5674 988.7939 990.0080 Red. masses -- 1.2568 1.6867 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1097 0.0000 18.9002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 2 1 0.00 -0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 3 6 0.01 0.00 0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 4 1 -0.20 0.19 -0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 5 1 -0.20 -0.29 0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 6 6 -0.01 0.00 -0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 7 1 0.20 -0.29 -0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 8 1 0.20 0.19 0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 9 6 0.00 0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 10 1 0.00 -0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 11 6 -0.01 0.00 -0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 12 1 0.20 0.19 0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 13 1 0.20 -0.29 -0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 14 6 0.01 0.00 0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 15 1 -0.20 -0.29 0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 16 1 -0.20 0.19 -0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 16 17 18 A A A Frequencies -- 1002.1518 1036.7508 1053.4088 Red. masses -- 1.0373 1.6530 1.2821 Frc consts -- 0.6138 1.0468 0.8382 IR Inten -- 0.0000 0.2444 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 2 1 0.00 -0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 3 6 0.01 0.01 0.02 -0.03 -0.11 0.01 0.02 0.07 -0.01 4 1 -0.26 0.16 -0.07 0.33 -0.30 0.12 -0.37 0.25 -0.05 5 1 0.24 -0.23 -0.03 0.08 0.04 0.01 -0.19 -0.01 0.02 6 6 -0.01 0.01 -0.02 -0.03 0.11 0.01 0.02 -0.07 -0.01 7 1 -0.24 -0.23 0.03 0.07 -0.04 0.01 -0.19 0.01 0.02 8 1 0.26 0.16 0.07 0.33 0.30 0.12 -0.37 -0.25 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 10 1 0.00 0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 11 6 0.01 -0.01 0.02 -0.03 0.11 0.01 -0.02 0.07 0.01 12 1 -0.26 -0.16 -0.07 0.33 0.30 0.12 0.37 0.25 0.05 13 1 0.24 0.23 -0.03 0.08 -0.04 0.01 0.19 -0.01 -0.02 14 6 -0.01 -0.01 -0.02 -0.03 -0.11 0.01 -0.02 -0.07 0.01 15 1 -0.24 0.23 0.03 0.08 0.04 0.01 0.19 0.01 -0.02 16 1 0.26 -0.16 0.07 0.33 -0.30 0.12 0.37 -0.25 0.05 19 20 21 A A A Frequencies -- 1056.0622 1127.1839 1127.5299 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.04 2 1 0.00 -0.16 0.00 0.00 0.03 0.00 -0.26 0.00 0.06 3 6 0.01 0.01 -0.02 0.06 -0.02 -0.02 0.03 -0.03 0.05 4 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 0.07 -0.04 0.01 5 1 0.41 -0.12 -0.09 -0.33 0.06 0.04 -0.43 -0.02 0.12 6 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 0.03 0.03 0.05 7 1 -0.41 -0.12 0.09 0.33 0.06 -0.04 -0.43 0.02 0.12 8 1 0.20 0.09 0.02 0.34 0.08 -0.08 0.07 0.04 0.01 9 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.04 10 1 0.00 -0.16 0.00 0.00 -0.03 0.00 0.26 0.00 -0.06 11 6 -0.01 0.01 0.02 0.06 0.02 -0.02 -0.03 -0.03 -0.05 12 1 0.20 0.09 0.02 -0.34 -0.08 0.08 -0.07 -0.04 -0.01 13 1 -0.41 -0.12 0.09 -0.33 -0.06 0.04 0.43 -0.02 -0.12 14 6 0.01 0.01 -0.02 -0.06 0.02 0.02 -0.03 0.03 -0.05 15 1 0.41 -0.12 -0.09 0.33 -0.06 -0.04 0.43 0.02 -0.12 16 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 -0.07 0.04 -0.01 22 23 24 A A A Frequencies -- 1160.8412 1260.0171 1271.6609 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3186 1.7759 IR Inten -- 0.5141 1.4971 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 0.14 2 1 0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 0.16 3 6 -0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 4 1 0.18 0.06 -0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 5 1 0.41 -0.11 -0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 6 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 7 1 0.41 0.11 -0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 8 1 0.18 -0.06 -0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 9 6 0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 10 1 0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 11 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 12 1 0.18 -0.06 -0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 13 1 0.41 0.11 -0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 14 6 -0.06 0.06 0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 15 1 0.41 -0.11 -0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 16 1 0.18 0.06 -0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 25 26 27 A A A Frequencies -- 1297.1193 1301.6572 1439.5479 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7090 0.5802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 3 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 4 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 5 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 6 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 7 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 8 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 9 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 11 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 12 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 13 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 14 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 15 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 16 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 28 29 30 A A A Frequencies -- 1472.5592 1549.5192 1550.5107 Red. masses -- 1.2273 1.2601 1.2371 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3067 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 2 1 0.00 0.26 0.00 0.01 0.00 0.04 -0.02 0.00 -0.03 3 6 -0.01 0.00 0.02 -0.01 0.06 -0.04 0.01 -0.06 0.04 4 1 -0.06 0.19 -0.30 0.07 -0.15 0.32 -0.05 0.15 -0.33 5 1 0.10 0.27 0.02 -0.09 -0.32 -0.05 0.09 0.32 0.05 6 6 0.01 0.00 -0.02 -0.01 -0.06 -0.04 0.01 0.06 0.04 7 1 -0.10 0.27 -0.02 -0.09 0.32 -0.05 0.09 -0.32 0.05 8 1 0.06 0.19 0.30 0.07 0.15 0.32 -0.05 -0.15 -0.33 9 6 0.00 0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 10 1 0.00 -0.26 0.00 0.01 0.00 0.04 0.02 0.00 0.03 11 6 -0.01 0.00 0.02 -0.01 -0.06 -0.04 -0.01 -0.06 -0.04 12 1 -0.06 -0.19 -0.30 0.07 0.15 0.32 0.05 0.15 0.33 13 1 0.10 -0.27 0.02 -0.09 0.32 -0.05 -0.09 0.32 -0.05 14 6 0.01 0.00 -0.02 -0.01 0.06 -0.04 -0.01 0.06 -0.04 15 1 -0.10 -0.27 -0.02 -0.09 -0.32 -0.05 -0.09 -0.32 -0.05 16 1 0.06 -0.19 0.30 0.07 -0.15 0.32 0.05 -0.15 0.33 31 32 33 A A A Frequencies -- 1556.0680 1609.5410 3127.8805 Red. masses -- 1.6155 2.9395 1.0584 Frc consts -- 2.3048 4.4867 6.1007 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 3 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 -0.03 0.02 4 1 0.01 0.07 -0.29 0.03 -0.01 0.22 0.11 0.30 0.16 5 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 -0.05 0.02 -0.34 6 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 -0.03 -0.02 7 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 0.05 0.02 0.34 8 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 -0.11 0.30 -0.16 9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 11 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 0.03 0.02 12 1 -0.01 0.07 0.29 0.03 0.01 0.22 0.11 -0.30 0.16 13 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 -0.05 -0.02 -0.34 14 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 0.03 -0.02 15 1 0.11 0.33 0.04 0.04 0.31 0.07 0.05 -0.02 0.34 16 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 -0.11 -0.30 -0.16 34 35 36 A A A Frequencies -- 3128.9148 3132.0852 3132.6162 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1059 6.1111 6.1299 IR Inten -- 25.2932 52.7873 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 2 1 0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 3 6 0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 4 1 -0.12 -0.31 -0.16 -0.11 -0.29 -0.15 0.11 0.29 0.15 5 1 0.05 -0.01 0.30 0.05 -0.02 0.35 -0.05 0.01 -0.28 6 6 0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 0.03 0.01 7 1 0.05 0.01 0.30 -0.05 -0.02 -0.35 -0.05 -0.01 -0.28 8 1 -0.12 0.31 -0.16 0.11 -0.29 0.15 0.11 -0.29 0.15 9 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 10 1 0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 0.28 11 6 0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 12 1 -0.12 0.31 -0.16 0.11 -0.29 0.15 -0.11 0.29 -0.15 13 1 0.05 0.01 0.30 -0.05 -0.02 -0.35 0.05 0.01 0.28 14 6 0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 15 1 0.05 -0.01 0.30 0.05 -0.02 0.35 0.05 -0.01 0.28 16 1 -0.12 -0.31 -0.16 -0.11 -0.29 -0.15 -0.11 -0.29 -0.15 37 38 39 A A A Frequencies -- 3143.6674 3144.9484 3196.4066 Red. masses -- 1.0885 1.0860 1.1149 Frc consts -- 6.3382 6.3288 6.7111 IR Inten -- 21.8234 0.0000 11.1856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.04 4 1 0.01 0.03 0.02 0.03 0.07 0.04 -0.12 -0.30 -0.14 5 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 -0.05 0.03 -0.34 6 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 0.05 0.03 0.34 8 1 0.01 -0.03 0.02 0.03 -0.07 0.04 0.12 -0.30 0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 11 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 0.12 -0.30 0.14 13 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 0.05 0.03 0.34 14 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 -0.05 0.03 -0.34 16 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 -0.12 -0.30 -0.14 40 41 42 A A A Frequencies -- 3199.7224 3200.5378 3202.7637 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7229 6.7209 IR Inten -- 0.0000 0.0000 62.0442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 4 1 0.11 0.30 0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 5 1 0.05 -0.03 0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 6 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.05 0.03 0.34 -0.05 -0.03 -0.35 -0.05 -0.03 -0.35 8 1 0.11 -0.30 0.14 -0.11 0.29 -0.14 -0.11 0.28 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.11 0.30 -0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 13 1 -0.05 -0.03 -0.34 0.05 0.03 0.35 -0.05 -0.03 -0.35 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.05 0.03 -0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 16 1 -0.11 -0.30 -0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.73526 443.31876 733.84488 X 0.99990 0.00000 0.01409 Y 0.00000 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21668 0.19538 0.11803 Rotational constants (GHZ): 4.51484 4.07098 2.45930 1 imaginary frequencies ignored. Zero-point vibrational energy 372963.5 (Joules/Mol) 89.14042 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.84 385.51 540.42 557.86 632.15 (Kelvin) 700.68 745.80 1122.71 1138.79 1192.07 1270.05 1353.26 1422.65 1424.40 1441.87 1491.65 1515.62 1519.44 1621.76 1622.26 1670.19 1812.88 1829.63 1866.26 1872.79 2071.19 2118.68 2229.41 2230.84 2238.83 2315.77 4500.32 4501.80 4506.37 4507.13 4523.03 4524.87 4598.91 4603.68 4604.85 4608.06 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147975 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409008 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.856 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.848 2.185 Vibration 2 0.673 1.732 1.609 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.882832D-52 -52.054122 -119.859045 Total V=0 0.193277D+14 13.286181 30.592563 Vib (Bot) 0.233985D-64 -64.630812 -148.817944 Vib (Bot) 1 0.102730D+01 0.011699 0.026938 Vib (Bot) 2 0.722035D+00 -0.141442 -0.325681 Vib (Bot) 3 0.482832D+00 -0.316204 -0.728087 Vib (Bot) 4 0.463776D+00 -0.333692 -0.768354 Vib (Bot) 5 0.393653D+00 -0.404887 -0.932286 Vib (Bot) 6 0.341360D+00 -0.466788 -1.074819 Vib (Bot) 7 0.311863D+00 -0.506036 -1.165190 Vib (V=0) 0.512261D+01 0.709491 1.633663 Vib (V=0) 1 0.164252D+01 0.215511 0.496232 Vib (V=0) 2 0.137826D+01 0.139330 0.320819 Vib (V=0) 3 0.119507D+01 0.077394 0.178207 Vib (V=0) 4 0.118197D+01 0.072608 0.167186 Vib (V=0) 5 0.113637D+01 0.055518 0.127836 Vib (V=0) 6 0.110541D+01 0.043525 0.100220 Vib (V=0) 7 0.108929D+01 0.037142 0.085523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129090D+06 5.110893 11.768266 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012873 -0.000000040 -0.000037778 2 1 -0.000004469 0.000000037 0.000008349 3 6 -0.000000583 -0.000029637 0.000011640 4 1 -0.000001076 0.000005177 -0.000000251 5 1 0.000004478 0.000000015 -0.000003783 6 6 -0.000000321 0.000029591 0.000011792 7 1 0.000004337 -0.000000007 -0.000003882 8 1 -0.000001165 -0.000005173 -0.000000301 9 6 -0.000012967 -0.000000133 0.000037811 10 1 0.000004469 -0.000000031 -0.000008321 11 6 0.000000320 -0.000029317 -0.000011932 12 1 0.000001118 0.000005022 0.000000372 13 1 -0.000004315 -0.000000033 0.000003903 14 6 0.000000736 0.000029806 -0.000011713 15 1 -0.000004490 -0.000000068 0.000003846 16 1 0.000001057 -0.000005209 0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037811 RMS 0.000012645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027393 RMS 0.000005471 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01959 0.00414 0.00588 0.00592 0.00642 Eigenvalues --- 0.01443 0.01527 0.01738 0.01808 0.01868 Eigenvalues --- 0.02091 0.02361 0.02419 0.02425 0.02628 Eigenvalues --- 0.04100 0.05829 0.06359 0.07188 0.07506 Eigenvalues --- 0.08589 0.08757 0.09066 0.09326 0.10859 Eigenvalues --- 0.10880 0.11462 0.13842 0.25468 0.25610 Eigenvalues --- 0.27647 0.28553 0.28625 0.29545 0.30260 Eigenvalues --- 0.32771 0.33919 0.34579 0.34980 0.38940 Eigenvalues --- 0.45137 0.47084 Eigenvectors required to have negative eigenvalues: R6 R13 R7 R17 R9 1 0.36277 -0.36277 0.23093 -0.23093 0.23093 R15 R16 R8 R14 R10 1 -0.23093 -0.13742 0.13742 -0.13742 0.13742 Angle between quadratic step and forces= 75.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R2 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R3 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R4 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R5 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R6 3.71804 0.00000 0.00000 0.00020 0.00020 3.71824 R7 4.62075 0.00000 0.00000 0.00018 0.00018 4.62094 R8 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R9 4.62075 0.00000 0.00000 0.00019 0.00019 4.62094 R10 4.48537 0.00000 0.00000 0.00015 0.00015 4.48553 R11 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R12 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R13 3.71804 0.00000 0.00000 0.00020 0.00020 3.71824 R14 4.48537 0.00000 0.00000 0.00016 0.00016 4.48553 R15 4.62075 0.00000 0.00000 0.00019 0.00019 4.62094 R16 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R17 4.62075 0.00000 0.00000 0.00018 0.00018 4.62094 R18 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R19 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R20 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R21 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R22 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R23 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R24 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 A1 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A2 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A3 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A4 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A7 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A8 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A9 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A10 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A11 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A12 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A13 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A14 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A15 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A16 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 A17 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A18 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A19 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 2.17161 0.00000 0.00000 -0.00003 -0.00003 2.17158 A22 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A23 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A24 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A25 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A26 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A27 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A28 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A29 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A30 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A31 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A32 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A33 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A34 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A35 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A36 2.17161 0.00000 0.00000 -0.00003 -0.00003 2.17158 A37 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 A38 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A39 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A40 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A41 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A43 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A44 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A45 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A46 1.45192 0.00000 0.00000 0.00000 0.00000 1.45193 A47 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A48 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A49 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 0.39484 0.00000 0.00000 -0.00009 -0.00009 0.39475 D2 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 D3 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D4 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D5 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D6 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D7 -0.72311 0.00000 0.00000 0.00010 0.00010 -0.72301 D8 1.13763 0.00000 0.00000 0.00007 0.00007 1.13770 D9 1.11330 0.00000 0.00000 0.00006 0.00006 1.11337 D10 1.57064 0.00000 0.00000 0.00005 0.00005 1.57068 D11 -2.85563 0.00000 0.00000 0.00003 0.00003 -2.85559 D12 -0.39484 0.00000 0.00000 0.00009 0.00009 -0.39475 D13 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D14 1.13380 0.00000 0.00000 0.00009 0.00009 1.13390 D15 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D16 0.72311 0.00000 0.00000 -0.00010 -0.00010 0.72301 D17 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D18 -1.13763 0.00000 0.00000 -0.00007 -0.00007 -1.13770 D19 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D20 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D21 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94287 D22 0.94285 0.00000 0.00000 0.00001 0.00001 0.94287 D23 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D24 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D25 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D26 0.39484 0.00000 0.00000 -0.00009 -0.00009 0.39475 D27 2.85563 0.00000 0.00000 -0.00003 -0.00003 2.85559 D28 1.13763 0.00000 0.00000 0.00007 0.00007 1.13770 D29 1.11330 0.00000 0.00000 0.00006 0.00006 1.11337 D30 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D31 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D32 -0.72311 0.00000 0.00000 0.00010 0.00010 -0.72301 D33 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D34 1.13380 0.00000 0.00000 0.00009 0.00009 1.13390 D35 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D36 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 D37 -0.39484 0.00000 0.00000 0.00009 0.00009 -0.39475 D38 -1.13763 0.00000 0.00000 -0.00007 -0.00007 -1.13770 D39 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D40 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D41 0.72311 0.00000 0.00000 -0.00010 -0.00010 0.72301 D42 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000115 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-5.530851D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,11) 1.9675 -DE/DX = 0.0 ! ! R7 R(3,12) 2.4452 -DE/DX = 0.0 ! ! R8 R(3,13) 2.3736 -DE/DX = 0.0 ! ! R9 R(4,11) 2.4452 -DE/DX = 0.0 ! ! R10 R(5,11) 2.3736 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R13 R(6,14) 1.9675 -DE/DX = 0.0 ! ! R14 R(6,15) 2.3736 -DE/DX = 0.0 ! ! R15 R(6,16) 2.4452 -DE/DX = 0.0 ! ! R16 R(7,14) 2.3736 -DE/DX = 0.0 ! ! R17 R(8,14) 2.4452 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R19 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R20 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R22 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6354 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6354 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9509 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2534 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9644 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.6353 -DE/DX = 0.0 ! ! A7 A(1,3,12) 129.4133 -DE/DX = 0.0 ! ! A8 A(1,3,13) 92.2714 -DE/DX = 0.0 ! ! A9 A(4,3,5) 112.4944 -DE/DX = 0.0 ! ! A10 A(4,3,12) 88.5074 -DE/DX = 0.0 ! ! A11 A(4,3,13) 86.7983 -DE/DX = 0.0 ! ! A12 A(5,3,12) 83.1889 -DE/DX = 0.0 ! ! A13 A(5,3,13) 124.4237 -DE/DX = 0.0 ! ! A14 A(12,3,13) 44.1261 -DE/DX = 0.0 ! ! A15 A(1,6,7) 117.9644 -DE/DX = 0.0 ! ! A16 A(1,6,8) 118.2534 -DE/DX = 0.0 ! ! A17 A(1,6,14) 103.6354 -DE/DX = 0.0 ! ! A18 A(1,6,15) 92.2715 -DE/DX = 0.0 ! ! A19 A(1,6,16) 129.4134 -DE/DX = 0.0 ! ! A20 A(7,6,8) 112.4944 -DE/DX = 0.0 ! ! A21 A(7,6,15) 124.4239 -DE/DX = 0.0 ! ! A22 A(7,6,16) 83.1891 -DE/DX = 0.0 ! ! A23 A(8,6,15) 86.7983 -DE/DX = 0.0 ! ! A24 A(8,6,16) 88.5075 -DE/DX = 0.0 ! ! A25 A(15,6,16) 44.1262 -DE/DX = 0.0 ! ! A26 A(10,9,11) 117.6354 -DE/DX = 0.0 ! ! A27 A(10,9,14) 117.6354 -DE/DX = 0.0 ! ! A28 A(11,9,14) 119.9509 -DE/DX = 0.0 ! ! A29 A(3,11,9) 103.6353 -DE/DX = 0.0 ! ! A30 A(4,11,5) 44.1262 -DE/DX = 0.0 ! ! A31 A(4,11,9) 129.4134 -DE/DX = 0.0 ! ! A32 A(4,11,12) 88.5075 -DE/DX = 0.0 ! ! A33 A(4,11,13) 83.1891 -DE/DX = 0.0 ! ! A34 A(5,11,9) 92.2715 -DE/DX = 0.0 ! ! A35 A(5,11,12) 86.7983 -DE/DX = 0.0 ! ! A36 A(5,11,13) 124.4239 -DE/DX = 0.0 ! ! A37 A(9,11,12) 118.2534 -DE/DX = 0.0 ! ! A38 A(9,11,13) 117.9644 -DE/DX = 0.0 ! ! A39 A(12,11,13) 112.4944 -DE/DX = 0.0 ! ! A40 A(6,14,9) 103.6353 -DE/DX = 0.0 ! ! A41 A(7,14,8) 44.1261 -DE/DX = 0.0 ! ! A42 A(7,14,9) 92.2714 -DE/DX = 0.0 ! ! A43 A(7,14,15) 124.4237 -DE/DX = 0.0 ! ! A44 A(7,14,16) 86.7983 -DE/DX = 0.0 ! ! A45 A(8,14,9) 129.4133 -DE/DX = 0.0 ! ! A46 A(8,14,15) 83.189 -DE/DX = 0.0 ! ! A47 A(8,14,16) 88.5074 -DE/DX = 0.0 ! ! A48 A(9,14,15) 117.9645 -DE/DX = 0.0 ! ! A49 A(9,14,16) 118.2534 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.4944 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.6226 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6156 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -89.7715 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) -91.1655 -DE/DX = 0.0 ! ! D5 D(2,1,3,13) -64.9622 -DE/DX = 0.0 ! ! D6 D(6,1,3,4) 177.5758 -DE/DX = 0.0 ! ! D7 D(6,1,3,5) -41.4313 -DE/DX = 0.0 ! ! D8 D(6,1,3,11) 65.1816 -DE/DX = 0.0 ! ! D9 D(6,1,3,12) 63.7876 -DE/DX = 0.0 ! ! D10 D(6,1,3,13) 89.9909 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -163.6155 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -22.6228 -DE/DX = 0.0 ! ! D13 D(2,1,6,14) 89.7714 -DE/DX = 0.0 ! ! D14 D(2,1,6,15) 64.9622 -DE/DX = 0.0 ! ! D15 D(2,1,6,16) 91.1655 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) 41.4314 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) -177.5759 -DE/DX = 0.0 ! ! D18 D(3,1,6,14) -65.1817 -DE/DX = 0.0 ! ! D19 D(3,1,6,15) -89.991 -DE/DX = 0.0 ! ! D20 D(3,1,6,16) -63.7876 -DE/DX = 0.0 ! ! D21 D(1,3,11,9) -54.0216 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.0216 -DE/DX = 0.0 ! ! D23 D(10,9,11,3) -89.7715 -DE/DX = 0.0 ! ! D24 D(10,9,11,4) -91.1655 -DE/DX = 0.0 ! ! D25 D(10,9,11,5) -64.9622 -DE/DX = 0.0 ! ! D26 D(10,9,11,12) 22.6227 -DE/DX = 0.0 ! ! D27 D(10,9,11,13) 163.6155 -DE/DX = 0.0 ! ! D28 D(14,9,11,3) 65.1816 -DE/DX = 0.0 ! ! D29 D(14,9,11,4) 63.7876 -DE/DX = 0.0 ! ! D30 D(14,9,11,5) 89.9909 -DE/DX = 0.0 ! ! D31 D(14,9,11,12) 177.5759 -DE/DX = 0.0 ! ! D32 D(14,9,11,13) -41.4314 -DE/DX = 0.0 ! ! D33 D(10,9,14,6) 89.7715 -DE/DX = 0.0 ! ! D34 D(10,9,14,7) 64.9622 -DE/DX = 0.0 ! ! D35 D(10,9,14,8) 91.1655 -DE/DX = 0.0 ! ! D36 D(10,9,14,15) -163.6155 -DE/DX = 0.0 ! ! D37 D(10,9,14,16) -22.6226 -DE/DX = 0.0 ! ! D38 D(11,9,14,6) -65.1816 -DE/DX = 0.0 ! ! D39 D(11,9,14,7) -89.9909 -DE/DX = 0.0 ! ! D40 D(11,9,14,8) -63.7876 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 41.4313 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.5757 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-100|Freq|RB3LYP|6-31G(d)|C6H10|MAW210|30-Nov-2012|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq||opt _chair_berny_631G_maw||0,1|C,1.4293088023,0.0008855782,-0.2713113437|H ,1.8131677824,0.0011291236,-1.2920605051|C,0.9530119915,-1.2180339945, 0.2467775725|H,1.3113627547,-2.1444451213,-0.2017657734|H,0.8253382602 ,-1.2993849538,1.3247866033|C,0.9515271751,1.2192138115,0.2468018585|H ,0.8237567912,1.3003871949,1.324812986|H,1.3087511019,2.1460694403,-0. 2017221268|C,-1.4293496899,-0.0008600232,0.2712934814|H,-1.8132088188, -0.0011033839,1.2920426071|C,-0.9515685284,-1.2191886244,-0.2468193775 |H,-1.3087924506,-2.1460438127,0.201704897|H,-0.823798165,-1.300361943 2,-1.3248305309|C,-0.953052384,1.2180595144,-0.2467952586|H,-0.8253790 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 16:35:45 2012.