Entering Link 1 = C:\G09W\l1.exe PID= 980. 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 05-Feb-2013 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\Chair TS\CHAIR_TS_ DERIVATIVE_MONDAY.chk ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq b3lyp/6-31+g geom=connecti vity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=10,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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=10,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; ----------------- Chair_TS_opt_631G ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.97824 -1.20533 -0.25687 H 1.30342 -2.1245 0.19834 H 0.82374 -1.27751 -1.31746 C 1.41212 0.0013 0.27766 C 0.97536 1.20714 -0.25669 H 1.80404 0.00175 1.27959 H 1.29888 2.12706 0.19865 H 0.82144 1.27888 -1.31752 C -0.97771 1.20529 0.25669 H -1.30276 2.12465 -0.19867 H -0.82393 1.27729 1.31754 C -1.41226 -0.00135 -0.27772 C -0.97584 -1.20708 0.25689 H -1.80403 -0.0017 -1.2797 H -1.2987 -2.12712 -0.1982 H -0.82163 -1.27863 1.31763 The following ModRedundant input section has been read: B 1 13 D B 5 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0205 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4572 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.3925 calculate D2E/DX2 analytically ! ! R7 R(2,13) 2.4577 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.3921 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3894 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0762 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(5,9) 2.0194 calculate D2E/DX2 analytically ! ! R14 R(5,10) 2.4566 calculate D2E/DX2 analytically ! ! R15 R(5,11) 2.3918 calculate D2E/DX2 analytically ! ! R16 R(7,9) 2.4568 calculate D2E/DX2 analytically ! ! R17 R(8,9) 2.3918 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0762 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0744 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.3894 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.0758 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.813 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.9988 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 87.1042 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 85.5704 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 118.8929 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 82.2463 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 122.6494 calculate D2E/DX2 analytically ! ! A8 A(4,1,13) 101.8276 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 127.3056 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 90.4785 calculate D2E/DX2 analytically ! ! A11 A(15,1,16) 43.5865 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 120.5091 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 118.1948 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 118.1849 calculate D2E/DX2 analytically ! ! A15 A(4,5,7) 118.9891 calculate D2E/DX2 analytically ! ! A16 A(4,5,8) 118.8652 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 101.8567 calculate D2E/DX2 analytically ! ! A18 A(4,5,10) 127.343 calculate D2E/DX2 analytically ! ! A19 A(4,5,11) 90.5047 calculate D2E/DX2 analytically ! ! A20 A(7,5,8) 113.8133 calculate D2E/DX2 analytically ! ! A21 A(7,5,10) 87.1076 calculate D2E/DX2 analytically ! ! A22 A(7,5,11) 85.5615 calculate D2E/DX2 analytically ! ! A23 A(8,5,10) 82.2716 calculate D2E/DX2 analytically ! ! A24 A(8,5,11) 122.6957 calculate D2E/DX2 analytically ! ! A25 A(10,5,11) 43.6046 calculate D2E/DX2 analytically ! ! A26 A(5,9,12) 101.8591 calculate D2E/DX2 analytically ! ! A27 A(7,9,8) 43.6022 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 87.0984 calculate D2E/DX2 analytically ! ! A29 A(7,9,11) 82.2732 calculate D2E/DX2 analytically ! ! A30 A(7,9,12) 127.3422 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 85.5511 calculate D2E/DX2 analytically ! ! A32 A(8,9,11) 122.6958 calculate D2E/DX2 analytically ! ! A33 A(8,9,12) 90.5062 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 113.8145 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 118.9918 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 118.8662 calculate D2E/DX2 analytically ! ! A37 A(9,12,13) 120.4956 calculate D2E/DX2 analytically ! ! A38 A(9,12,14) 118.1897 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 118.1975 calculate D2E/DX2 analytically ! ! A40 A(1,13,12) 101.8419 calculate D2E/DX2 analytically ! ! A41 A(2,13,3) 43.5837 calculate D2E/DX2 analytically ! ! A42 A(2,13,12) 127.311 calculate D2E/DX2 analytically ! ! A43 A(2,13,15) 87.0775 calculate D2E/DX2 analytically ! ! A44 A(2,13,16) 82.2721 calculate D2E/DX2 analytically ! ! A45 A(3,13,12) 90.4935 calculate D2E/DX2 analytically ! ! A46 A(3,13,15) 85.5374 calculate D2E/DX2 analytically ! ! A47 A(3,13,16) 122.6773 calculate D2E/DX2 analytically ! ! A48 A(12,13,15) 119.0168 calculate D2E/DX2 analytically ! ! A49 A(12,13,16) 118.8732 calculate D2E/DX2 analytically ! ! A50 A(15,13,16) 113.8116 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.7919 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -18.0876 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 35.7847 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -164.511 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) -68.4645 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) 91.2398 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,5) -67.3219 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,6) 92.3824 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,5) -92.592 calculate D2E/DX2 analytically ! ! D10 D(16,1,4,6) 67.1123 calculate D2E/DX2 analytically ! ! D11 D(4,1,13,12) 54.9815 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,7) 177.8191 calculate D2E/DX2 analytically ! ! D13 D(1,4,5,8) -35.8252 calculate D2E/DX2 analytically ! ! D14 D(1,4,5,9) 68.476 calculate D2E/DX2 analytically ! ! D15 D(1,4,5,10) 67.321 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,11) 92.6144 calculate D2E/DX2 analytically ! ! D17 D(6,4,5,7) 18.1128 calculate D2E/DX2 analytically ! ! D18 D(6,4,5,8) 164.4685 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,9) -91.2303 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,10) -92.3853 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,11) -67.0918 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,12) -54.9729 calculate D2E/DX2 analytically ! ! D23 D(5,9,12,13) 68.4694 calculate D2E/DX2 analytically ! ! D24 D(5,9,12,14) -91.2186 calculate D2E/DX2 analytically ! ! D25 D(7,9,12,13) 67.3149 calculate D2E/DX2 analytically ! ! D26 D(7,9,12,14) -92.3732 calculate D2E/DX2 analytically ! ! D27 D(8,9,12,13) 92.6073 calculate D2E/DX2 analytically ! ! D28 D(8,9,12,14) -67.0807 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 177.8009 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 18.1129 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,13) -35.834 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,14) 164.4779 calculate D2E/DX2 analytically ! ! D33 D(9,12,13,1) -68.4643 calculate D2E/DX2 analytically ! ! D34 D(9,12,13,2) -67.3155 calculate D2E/DX2 analytically ! ! D35 D(9,12,13,3) -92.5978 calculate D2E/DX2 analytically ! ! D36 D(9,12,13,15) -177.7676 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,16) 35.8149 calculate D2E/DX2 analytically ! ! D38 D(14,12,13,1) 91.2222 calculate D2E/DX2 analytically ! ! D39 D(14,12,13,2) 92.371 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,3) 67.0887 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) -18.0812 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) -164.4986 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 0.978242 -1.205329 -0.256871 2 1 0 1.303422 -2.124497 0.198340 3 1 0 0.823737 -1.277508 -1.317462 4 6 0 1.412122 0.001297 0.277658 5 6 0 0.975358 1.207144 -0.256685 6 1 0 1.804040 0.001750 1.279590 7 1 0 1.298884 2.127057 0.198646 8 1 0 0.821442 1.278883 -1.317522 9 6 0 -0.977707 1.205289 0.256687 10 1 0 -1.302764 2.124650 -0.198674 11 1 0 -0.823931 1.277289 1.317542 12 6 0 -1.412257 -0.001354 -0.277716 13 6 0 -0.975838 -1.207076 0.256894 14 1 0 -1.804028 -0.001697 -1.279696 15 1 0 -1.298698 -2.127118 -0.198202 16 1 0 -0.821626 -1.278633 1.317634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076025 0.000000 3 H 1.074214 1.801428 0.000000 4 C 1.389215 2.130049 2.127427 0.000000 5 C 2.412475 3.378536 2.705870 1.389371 0.000000 6 H 2.121248 2.437344 3.056497 1.075857 2.121280 7 H 3.378624 4.251556 3.757048 2.130240 1.076213 8 H 2.705712 3.756746 2.556392 2.127376 1.074342 9 C 3.146515 4.036636 3.447815 2.676064 2.019410 10 H 4.036723 5.000508 4.165138 3.479386 2.456628 11 H 3.448187 4.165380 4.023064 2.776589 2.391768 12 C 2.676654 3.479839 2.776564 2.878466 2.676119 13 C 2.020492 2.457665 2.392076 2.676369 3.146329 14 H 3.199364 4.043157 2.921347 3.573371 3.198880 15 H 2.457151 2.632163 2.545449 3.479244 4.036342 16 H 2.392481 2.546396 3.106598 2.776581 3.447712 6 7 8 9 10 6 H 0.000000 7 H 2.437325 0.000000 8 H 3.056396 1.801698 0.000000 9 C 3.198899 2.456805 2.391754 0.000000 10 H 4.042796 2.631813 2.545465 1.076216 0.000000 11 H 2.921416 2.545659 3.106576 1.074358 1.801725 12 C 3.573483 3.479560 2.776619 1.389391 2.130289 13 C 3.199201 4.036607 3.448042 2.412366 3.378583 14 H 4.423586 4.042914 2.921371 2.121343 2.437463 15 H 4.042639 5.000293 4.165179 3.378594 4.251770 16 H 2.921464 4.165024 4.023010 2.705520 3.756730 11 12 13 14 15 11 H 0.000000 12 C 2.127417 0.000000 13 C 2.705572 1.389257 0.000000 14 H 3.056475 1.075848 2.121308 0.000000 15 H 3.756710 2.130279 1.076024 2.437704 0.000000 16 H 2.555923 2.127305 1.074277 3.056436 1.801467 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 0.978242 -1.205329 -0.256871 2 1 0 1.303422 -2.124497 0.198340 3 1 0 0.823737 -1.277508 -1.317462 4 6 0 1.412122 0.001297 0.277658 5 6 0 0.975358 1.207144 -0.256685 6 1 0 1.804040 0.001750 1.279590 7 1 0 1.298884 2.127057 0.198646 8 1 0 0.821442 1.278883 -1.317522 9 6 0 -0.977707 1.205289 0.256687 10 1 0 -1.302764 2.124650 -0.198674 11 1 0 -0.823931 1.277289 1.317542 12 6 0 -1.412257 -0.001354 -0.277716 13 6 0 -0.975838 -1.207076 0.256894 14 1 0 -1.804028 -0.001697 -1.279696 15 1 0 -1.298698 -2.127118 -0.198202 16 1 0 -0.821626 -1.278633 1.317634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903721 4.0351427 2.4721398 Standard basis: 6-31+G (6D, 7F) There are 98 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. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7688856096 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) 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=12872266. SCF Done: E(RB3LYP) = -234.512982041 A.U. after 11 cycles Convg = 0.8815D-08 -V/T = 2.0047 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 98 NOA= 23 NOB= 23 NVA= 75 NVB= 75 **** Warning!!: The largest alpha MO coefficient is 0.40001895D+02 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=12573152. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.38D-11 1.96D-07 XBig12= 1.33D-01 1.52D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.38D-11 1.96D-07 XBig12= 1.67D-02 4.54D-02. 45 vectors produced by pass 2 Test12= 3.38D-11 1.96D-07 XBig12= 8.96D-05 1.83D-03. 45 vectors produced by pass 3 Test12= 3.38D-11 1.96D-07 XBig12= 1.63D-07 7.83D-05. 12 vectors produced by pass 4 Test12= 3.38D-11 1.96D-07 XBig12= 1.24D-10 2.03D-06. Inverted reduced A of dimension 192 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18660 -10.18658 -10.18655 -10.18653 -10.17280 Alpha occ. eigenvalues -- -10.17279 -0.82518 -0.76919 -0.71166 -0.64641 Alpha occ. eigenvalues -- -0.56780 -0.55689 -0.48725 -0.46640 -0.44790 Alpha occ. eigenvalues -- -0.41966 -0.38430 -0.37413 -0.36893 -0.36292 Alpha occ. eigenvalues -- -0.34744 -0.26261 -0.21082 Alpha virt. eigenvalues -- -0.01731 0.01786 0.02030 0.02099 0.02156 Alpha virt. eigenvalues -- 0.03425 0.04890 0.06512 0.06820 0.07622 Alpha virt. eigenvalues -- 0.08180 0.08641 0.09757 0.10096 0.10586 Alpha virt. eigenvalues -- 0.10593 0.11309 0.11681 0.15298 0.15366 Alpha virt. eigenvalues -- 0.16364 0.16426 0.16692 0.19046 0.19506 Alpha virt. eigenvalues -- 0.20002 0.20819 0.22351 0.26063 0.28350 Alpha virt. eigenvalues -- 0.28644 0.30723 0.32752 0.32872 0.32911 Alpha virt. eigenvalues -- 0.33816 0.34553 0.38892 0.39179 0.39418 Alpha virt. eigenvalues -- 0.42097 0.62786 0.63501 0.64137 0.64334 Alpha virt. eigenvalues -- 0.69720 0.73026 0.73916 0.74707 0.75059 Alpha virt. eigenvalues -- 0.79586 0.83036 0.84953 0.85910 0.87274 Alpha virt. eigenvalues -- 0.90559 0.91010 0.95487 0.96462 1.00059 Alpha virt. eigenvalues -- 1.06946 1.09519 1.10303 1.13905 1.16996 Alpha virt. eigenvalues -- 1.20008 1.20057 1.21336 1.26785 1.29746 Alpha virt. eigenvalues -- 1.30435 1.31130 1.44082 1.57478 1.91946 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.216329 0.368144 0.395937 0.181677 -0.486828 -0.042738 2 H 0.368144 0.532292 -0.034924 -0.046004 0.026566 -0.006066 3 H 0.395937 -0.034924 0.534736 -0.075880 0.023010 0.004611 4 C 0.181677 -0.046004 -0.075880 5.522943 0.180359 0.377070 5 C -0.486828 0.026566 0.023010 0.180359 6.218503 -0.042696 6 H -0.042738 -0.006066 0.004611 0.377070 -0.042696 0.548635 7 H 0.026589 -0.000225 -0.000035 -0.045871 0.367994 -0.006066 8 H 0.023002 -0.000035 0.002981 -0.075930 0.395955 0.004611 9 C -0.296071 0.016992 0.009333 -0.207653 0.460748 0.002834 10 H 0.017009 -0.000003 -0.000041 -0.001177 -0.041664 -0.000031 11 H 0.009370 -0.000041 -0.000047 -0.017183 -0.041151 0.000645 12 C -0.207070 -0.001243 -0.017190 0.200674 -0.207783 -0.006010 13 C 0.460339 -0.041454 -0.041076 -0.206938 -0.296091 0.002797 14 H 0.002825 -0.000031 0.000644 -0.006004 0.002809 0.000010 15 H -0.041533 -0.000093 -0.001902 -0.001236 0.017015 -0.000031 16 H -0.041001 -0.001899 0.001917 -0.017199 0.009311 0.000644 7 8 9 10 11 12 1 C 0.026589 0.023002 -0.296071 0.017009 0.009370 -0.207070 2 H -0.000225 -0.000035 0.016992 -0.000003 -0.000041 -0.001243 3 H -0.000035 0.002981 0.009333 -0.000041 -0.000047 -0.017190 4 C -0.045871 -0.075930 -0.207653 -0.001177 -0.017183 0.200674 5 C 0.367994 0.395955 0.460748 -0.041664 -0.041151 -0.207783 6 H -0.006066 0.004611 0.002834 -0.000031 0.000645 -0.006010 7 H 0.532327 -0.034892 -0.041622 -0.000092 -0.001903 -0.001179 8 H -0.034892 0.534744 -0.041103 -0.001904 0.001922 -0.017208 9 C -0.041622 -0.041103 6.217757 0.367986 0.395947 0.180629 10 H -0.000092 -0.001904 0.367986 0.532323 -0.034885 -0.045872 11 H -0.001903 0.001922 0.395947 -0.034885 0.534745 -0.075897 12 C -0.001179 -0.017208 0.180629 -0.045872 -0.075897 5.522647 13 C 0.016997 0.009352 -0.486598 0.026607 0.022972 0.181950 14 H -0.000031 0.000646 -0.042718 -0.006063 0.004611 0.377081 15 H -0.000004 -0.000041 0.026570 -0.000225 -0.000035 -0.045976 16 H -0.000041 -0.000047 0.023009 -0.000035 0.002985 -0.075903 13 14 15 16 1 C 0.460339 0.002825 -0.041533 -0.041001 2 H -0.041454 -0.000031 -0.000093 -0.001899 3 H -0.041076 0.000644 -0.001902 0.001917 4 C -0.206938 -0.006004 -0.001236 -0.017199 5 C -0.296091 0.002809 0.017015 0.009311 6 H 0.002797 0.000010 -0.000031 0.000644 7 H 0.016997 -0.000031 -0.000004 -0.000041 8 H 0.009352 0.000646 -0.000041 -0.000047 9 C -0.486598 -0.042718 0.026570 0.023009 10 H 0.026607 -0.006063 -0.000225 -0.000035 11 H 0.022972 0.004611 -0.000035 0.002985 12 C 0.181950 0.377081 -0.045976 -0.075903 13 C 6.215934 -0.042734 0.368121 0.395906 14 H -0.042734 0.548642 -0.006061 0.004612 15 H 0.368121 -0.006061 0.532289 -0.034917 16 H 0.395906 0.004612 -0.034917 0.534754 Mulliken atomic charges: 1 1 C -0.585979 2 H 0.188023 3 H 0.197925 4 C 0.238351 5 C -0.586057 6 H 0.161778 7 H 0.188054 8 H 0.197947 9 C -0.586038 10 H 0.188068 11 H 0.197945 12 C 0.238347 13 C -0.586085 14 H 0.161761 15 H 0.188057 16 H 0.197903 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.200031 4 C 0.400129 5 C -0.200055 9 C -0.200025 12 C 0.400108 13 C -0.200125 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -1.055917 2 H 0.504876 3 H 0.383317 4 C -0.103380 5 C -1.055789 6 H 0.438866 7 H 0.504834 8 H 0.383302 9 C -1.055926 10 H 0.504803 11 H 0.383293 12 C -0.103290 13 C -1.055953 14 H 0.438837 15 H 0.504798 16 H 0.383328 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.167725 2 H 0.000000 3 H 0.000000 4 C 0.335486 5 C -0.167652 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.167830 10 H 0.000000 11 H 0.000000 12 C 0.335547 13 C -0.167826 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.2995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= 0.0001 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.3813 YY= -36.3719 ZZ= -37.1296 XY= -0.0093 XZ= 2.1061 YZ= 0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7537 YY= 3.2557 ZZ= 2.4980 XY= -0.0093 XZ= 2.1061 YZ= 0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0079 YYY= -0.0075 ZZZ= 0.0001 XYY= 0.0027 XXY= 0.0031 XXZ= 0.0015 XZZ= -0.0006 YZZ= -0.0003 YYZ= -0.0017 XYZ= 0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -432.0365 YYYY= -325.0680 ZZZZ= -98.3189 XXXY= -0.0685 XXXZ= 13.8254 YYYX= -0.0257 YYYZ= 0.0155 ZZZX= 3.0022 ZZZY= 0.0042 XXYY= -119.0993 XXZZ= -78.6589 YYZZ= -72.7288 XXYZ= 0.0031 YYXZ= 4.5842 ZZXY= -0.0029 N-N= 2.317688856096D+02 E-N=-1.006262279687D+03 KE= 2.334160438255D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 143.984 0.013 126.072 7.971 0.009 83.017 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 -0.003215860 -0.008012617 0.001121841 2 1 0.003104596 -0.008100597 0.002936987 3 1 -0.001164700 -0.001290766 -0.009424787 4 6 0.009436269 -0.000011381 0.000851087 5 6 -0.003336302 0.008139576 0.001083120 6 1 0.003359658 -0.000008264 0.009583287 7 1 0.003062938 0.007994162 0.002864402 8 1 -0.001149367 0.001312681 -0.009343383 9 6 0.003319024 0.008158385 -0.001090750 10 1 -0.003088820 0.007986466 -0.002857352 11 1 0.001141915 0.001313481 0.009332900 12 6 -0.009383489 -0.000066774 -0.000851433 13 6 0.003206712 -0.008011560 -0.001060874 14 1 -0.003358291 -0.000008769 -0.009589479 15 1 -0.003122510 -0.008092505 -0.002935644 16 1 0.001188226 -0.001301517 0.009380079 ------------------------------------------------------------------- Cartesian Forces: Max 0.009589479 RMS 0.005376969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019178225 RMS 0.004372315 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 --- -0.01760 0.00469 0.00625 0.00632 0.00708 Eigenvalues --- 0.01480 0.01496 0.01767 0.01824 0.01956 Eigenvalues --- 0.02087 0.02264 0.02324 0.02376 0.02497 Eigenvalues --- 0.04253 0.05855 0.07042 0.07677 0.08000 Eigenvalues --- 0.09001 0.09016 0.09290 0.09464 0.11867 Eigenvalues --- 0.11893 0.12300 0.14338 0.28174 0.28338 Eigenvalues --- 0.30242 0.31155 0.31518 0.32091 0.32929 Eigenvalues --- 0.35726 0.37854 0.38178 0.39235 0.42877 Eigenvalues --- 0.50805 0.53326 Eigenvectors required to have negative eigenvalues: R13 R4 R7 R16 R14 1 -0.35992 0.35976 0.22951 -0.22939 -0.22929 R5 R17 R15 R6 R8 1 0.22929 -0.14049 -0.14047 0.14040 0.14032 RFO step: Lambda0=1.436388124D-07 Lambda=-5.49169267D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01925364 RMS(Int)= 0.00008701 Iteration 2 RMS(Cart)= 0.00005673 RMS(Int)= 0.00004136 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03339 0.00652 0.00000 0.02255 0.02255 2.05594 R2 2.02997 0.00793 0.00000 0.02416 0.02419 2.05416 R3 2.62524 0.01913 0.00000 0.03461 0.03461 2.65985 R4 3.81818 -0.00105 0.00000 0.03183 0.03177 3.84995 R5 4.64334 0.00295 0.00000 0.05499 0.05503 4.69837 R6 4.52113 0.00141 0.00000 0.03438 0.03434 4.55548 R7 4.64431 0.00292 0.00000 0.05427 0.05431 4.69862 R8 4.52037 0.00143 0.00000 0.03496 0.03492 4.55529 R9 2.62553 0.01918 0.00000 0.03431 0.03431 2.65984 R10 2.03307 0.01016 0.00000 0.02606 0.02606 2.05914 R11 2.03375 0.00642 0.00000 0.02222 0.02222 2.05597 R12 2.03021 0.00787 0.00000 0.02393 0.02396 2.05417 R13 3.81613 -0.00106 0.00000 0.03397 0.03393 3.85006 R14 4.64235 0.00289 0.00000 0.05610 0.05615 4.69850 R15 4.51979 0.00141 0.00000 0.03567 0.03563 4.55542 R16 4.64269 0.00289 0.00000 0.05582 0.05586 4.69855 R17 4.51976 0.00141 0.00000 0.03563 0.03559 4.55535 R18 2.03375 0.00641 0.00000 0.02221 0.02221 2.05596 R19 2.03024 0.00786 0.00000 0.02391 0.02394 2.05418 R20 2.62557 0.01917 0.00000 0.03428 0.03428 2.65985 R21 2.62532 0.01910 0.00000 0.03454 0.03454 2.65985 R22 2.03306 0.01016 0.00000 0.02608 0.02608 2.05914 R23 2.03339 0.00650 0.00000 0.02254 0.02254 2.05593 R24 2.03009 0.00790 0.00000 0.02405 0.02408 2.05417 A1 1.98641 -0.00115 0.00000 -0.00569 -0.00572 1.98070 A2 2.07692 0.00152 0.00000 -0.00003 -0.00007 2.07685 A3 1.52026 -0.00152 0.00000 0.00895 0.00891 1.52917 A4 1.49348 -0.00069 0.00000 0.00218 0.00218 1.49567 A5 2.07507 -0.00003 0.00000 -0.00075 -0.00074 2.07433 A6 1.43547 -0.00139 0.00000 -0.00641 -0.00634 1.42913 A7 2.14064 0.00065 0.00000 -0.00261 -0.00263 2.13800 A8 1.77723 0.00035 0.00000 0.00749 0.00740 1.78463 A9 2.22190 0.00158 0.00000 0.00624 0.00612 2.22802 A10 1.57915 -0.00016 0.00000 0.01167 0.01163 1.59077 A11 0.76073 0.00215 0.00000 -0.00025 -0.00028 0.76045 A12 2.10328 0.00074 0.00000 0.00786 0.00778 2.11106 A13 2.06289 -0.00041 0.00000 -0.00650 -0.00651 2.05638 A14 2.06272 -0.00039 0.00000 -0.00633 -0.00635 2.05637 A15 2.07675 0.00151 0.00000 0.00015 0.00012 2.07687 A16 2.07459 0.00000 0.00000 -0.00026 -0.00025 2.07434 A17 1.77774 0.00034 0.00000 0.00700 0.00691 1.78464 A18 2.22255 0.00155 0.00000 0.00559 0.00547 2.22803 A19 1.57961 -0.00016 0.00000 0.01125 0.01121 1.59082 A20 1.98642 -0.00117 0.00000 -0.00567 -0.00568 1.98073 A21 1.52032 -0.00149 0.00000 0.00882 0.00879 1.52911 A22 1.49333 -0.00067 0.00000 0.00220 0.00219 1.49552 A23 1.43591 -0.00138 0.00000 -0.00691 -0.00684 1.42907 A24 2.14144 0.00065 0.00000 -0.00344 -0.00346 2.13798 A25 0.76104 0.00212 0.00000 -0.00056 -0.00058 0.76046 A26 1.77778 0.00034 0.00000 0.00695 0.00686 1.78464 A27 0.76100 0.00212 0.00000 -0.00052 -0.00054 0.76046 A28 1.52015 -0.00149 0.00000 0.00896 0.00893 1.52908 A29 1.43594 -0.00138 0.00000 -0.00689 -0.00683 1.42911 A30 2.22254 0.00155 0.00000 0.00559 0.00547 2.22802 A31 1.49315 -0.00067 0.00000 0.00234 0.00234 1.49549 A32 2.14145 0.00065 0.00000 -0.00339 -0.00342 2.13803 A33 1.57963 -0.00017 0.00000 0.01122 0.01118 1.59081 A34 1.98644 -0.00117 0.00000 -0.00568 -0.00570 1.98074 A35 2.07680 0.00151 0.00000 0.00011 0.00008 2.07688 A36 2.07461 0.00000 0.00000 -0.00029 -0.00028 2.07433 A37 2.10304 0.00077 0.00000 0.00807 0.00799 2.11103 A38 2.06280 -0.00041 0.00000 -0.00642 -0.00643 2.05637 A39 2.06294 -0.00042 0.00000 -0.00656 -0.00657 2.05637 A40 1.77748 0.00034 0.00000 0.00727 0.00718 1.78466 A41 0.76068 0.00216 0.00000 -0.00021 -0.00024 0.76044 A42 2.22200 0.00158 0.00000 0.00614 0.00602 2.22802 A43 1.51979 -0.00150 0.00000 0.00930 0.00926 1.52905 A44 1.43592 -0.00140 0.00000 -0.00674 -0.00667 1.42924 A45 1.57941 -0.00018 0.00000 0.01142 0.01138 1.59079 A46 1.49291 -0.00067 0.00000 0.00260 0.00261 1.49552 A47 2.14112 0.00065 0.00000 -0.00297 -0.00300 2.13813 A48 2.07724 0.00150 0.00000 -0.00032 -0.00036 2.07688 A49 2.07473 0.00000 0.00000 -0.00043 -0.00042 2.07431 A50 1.98639 -0.00115 0.00000 -0.00566 -0.00569 1.98070 D1 -3.10305 0.00013 0.00000 0.00364 0.00370 -3.09936 D2 -0.31569 -0.00012 0.00000 -0.01333 -0.01330 -0.32899 D3 0.62456 -0.00013 0.00000 0.01737 0.01739 0.64195 D4 -2.87126 -0.00038 0.00000 0.00041 0.00040 -2.87086 D5 -1.19493 0.00102 0.00000 0.01765 0.01768 -1.17725 D6 1.59244 0.00077 0.00000 0.00069 0.00068 1.59312 D7 -1.17499 0.00075 0.00000 0.02278 0.02280 -1.15219 D8 1.61238 0.00050 0.00000 0.00582 0.00581 1.61819 D9 -1.61604 -0.00080 0.00000 0.01262 0.01265 -1.60339 D10 1.17133 -0.00105 0.00000 -0.00435 -0.00435 1.16698 D11 0.95961 -0.00110 0.00000 -0.01457 -0.01460 0.94501 D12 3.10353 -0.00012 0.00000 -0.00427 -0.00433 3.09920 D13 -0.62527 0.00012 0.00000 -0.01668 -0.01671 -0.64197 D14 1.19513 -0.00102 0.00000 -0.01790 -0.01792 1.17721 D15 1.17497 -0.00074 0.00000 -0.02286 -0.02288 1.15210 D16 1.61643 0.00080 0.00000 -0.01302 -0.01305 1.60338 D17 0.31613 0.00013 0.00000 0.01273 0.01270 0.32883 D18 2.87052 0.00037 0.00000 0.00031 0.00032 2.87084 D19 -1.59227 -0.00077 0.00000 -0.00090 -0.00089 -1.59316 D20 -1.61243 -0.00049 0.00000 -0.00586 -0.00585 -1.61828 D21 -1.17097 0.00105 0.00000 0.00397 0.00397 -1.16700 D22 -0.95946 0.00111 0.00000 0.01451 0.01453 -0.94492 D23 1.19502 -0.00102 0.00000 -0.01779 -0.01781 1.17720 D24 -1.59207 -0.00077 0.00000 -0.00100 -0.00099 -1.59306 D25 1.17487 -0.00074 0.00000 -0.02276 -0.02278 1.15209 D26 -1.61222 -0.00049 0.00000 -0.00596 -0.00595 -1.61817 D27 1.61630 0.00080 0.00000 -0.01290 -0.01293 1.60337 D28 -1.17078 0.00105 0.00000 0.00389 0.00389 -1.16689 D29 3.10321 -0.00011 0.00000 -0.00400 -0.00406 3.09915 D30 0.31613 0.00014 0.00000 0.01279 0.01277 0.32890 D31 -0.62542 0.00012 0.00000 -0.01658 -0.01660 -0.64202 D32 2.87068 0.00037 0.00000 0.00021 0.00022 2.87090 D33 -1.19493 0.00102 0.00000 0.01764 0.01766 -1.17726 D34 -1.17488 0.00073 0.00000 0.02265 0.02267 -1.15221 D35 -1.61614 -0.00080 0.00000 0.01269 0.01272 -1.60342 D36 -3.10263 0.00013 0.00000 0.00335 0.00341 -3.09922 D37 0.62509 -0.00013 0.00000 0.01697 0.01699 0.64208 D38 1.59213 0.00078 0.00000 0.00087 0.00087 1.59300 D39 1.61218 0.00049 0.00000 0.00588 0.00587 1.61805 D40 1.17092 -0.00104 0.00000 -0.00408 -0.00408 1.16684 D41 -0.31558 -0.00012 0.00000 -0.01342 -0.01339 -0.32896 D42 -2.87104 -0.00038 0.00000 0.00020 0.00019 -2.87085 Item Value Threshold Converged? Maximum Force 0.019178 0.000450 NO RMS Force 0.004372 0.000300 NO Maximum Displacement 0.051973 0.001800 NO RMS Displacement 0.019253 0.001200 NO Predicted change in Energy=-2.850412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987331 -1.223835 -0.255287 2 1 0 1.322372 -2.150902 0.205089 3 1 0 0.830986 -1.304646 -1.327958 4 6 0 1.432229 0.001374 0.275817 5 6 0 0.985012 1.225717 -0.255322 6 1 0 1.828267 0.001772 1.290946 7 1 0 1.318170 2.153452 0.205105 8 1 0 0.828530 1.306214 -1.328006 9 6 0 -0.987331 1.223847 0.255283 10 1 0 -1.322232 2.150920 -0.205209 11 1 0 -0.831043 1.304697 1.327971 12 6 0 -1.432206 -0.001380 -0.275797 13 6 0 -0.984932 -1.225692 0.255388 14 1 0 -1.828148 -0.001810 -1.290964 15 1 0 -1.318062 -2.153445 -0.204983 16 1 0 -0.828545 -1.306136 1.328088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087958 0.000000 3 H 1.087013 1.818747 0.000000 4 C 1.407531 2.156238 2.153898 0.000000 5 C 2.449552 3.424521 2.752637 1.407525 0.000000 6 H 2.144789 2.463538 3.091918 1.089648 2.144776 7 H 3.424541 4.304356 3.813932 2.156258 1.087971 8 H 2.752651 3.813910 2.610861 2.153905 1.087022 9 C 3.186082 4.089765 3.493738 2.710929 2.037365 10 H 4.089689 5.066354 4.223488 3.526895 2.486340 11 H 3.493803 4.223650 4.077373 2.815684 2.410624 12 C 2.710899 3.526953 2.815597 2.917066 2.710927 13 C 2.037306 2.486403 2.410555 2.710863 3.186049 14 H 3.239274 4.096651 2.961376 3.617302 3.239328 15 H 2.486271 2.672089 2.569035 3.526828 4.089672 16 H 2.410655 2.569280 3.131873 2.815663 3.493773 6 7 8 9 10 6 H 0.000000 7 H 2.463530 0.000000 8 H 3.091917 1.818788 0.000000 9 C 3.239391 2.486366 2.410589 0.000000 10 H 4.096701 2.672093 2.569042 1.087968 0.000000 11 H 2.961572 2.569110 3.131836 1.087024 1.818791 12 C 3.617372 3.526916 2.815648 1.407530 2.156263 13 C 3.239311 4.089672 3.493755 2.449540 3.424533 14 H 4.476119 4.096669 2.961459 2.144781 2.463547 15 H 4.096602 5.066286 4.223538 3.424519 4.304367 16 H 2.961529 4.223532 4.077389 2.752624 3.813917 11 12 13 14 15 11 H 0.000000 12 C 2.153905 0.000000 13 C 2.752632 1.407533 0.000000 14 H 3.091924 1.089648 2.144785 0.000000 15 H 3.813906 2.156253 1.087953 2.463549 0.000000 16 H 2.610834 2.153890 1.087021 3.091910 1.818754 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 0.985913 -1.224588 -0.257116 2 1 0 1.321080 -2.151922 0.202630 3 1 0 0.827565 -1.305252 -1.329505 4 6 0 1.432707 0.000268 0.273211 5 6 0 0.985463 1.224965 -0.257087 6 1 0 1.830582 0.000337 1.287622 7 1 0 1.320162 2.152434 0.202758 8 1 0 0.827101 1.305609 -1.329484 9 6 0 -0.985953 1.224587 0.257087 10 1 0 -1.320979 2.151927 -0.202775 11 1 0 -0.827661 1.305290 1.329492 12 6 0 -1.432724 -0.000287 -0.273216 13 6 0 -0.985423 -1.224953 0.257128 14 1 0 -1.830503 -0.000388 -1.287664 15 1 0 -1.320094 -2.152440 -0.202661 16 1 0 -0.827156 -1.305544 1.329542 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4674810 3.9469815 2.4064598 Standard basis: 6-31+G (6D, 7F) There are 98 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. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9031921023 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=12872266. SCF Done: E(RB3LYP) = -234.515909180 A.U. after 10 cycles Convg = 0.2383D-08 -V/T = 2.0063 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 -0.000010742 -0.000513420 0.000233217 2 1 0.000476013 -0.000449098 0.000164733 3 1 0.000141921 -0.000078323 -0.000557060 4 6 0.001209004 0.000009452 -0.000475263 5 6 -0.000003600 0.000517001 0.000231026 6 1 0.000117391 -0.000001004 0.000505309 7 1 0.000477876 0.000441266 0.000157118 8 1 0.000142104 0.000079810 -0.000549748 9 6 -0.000000134 0.000514867 -0.000230337 10 1 -0.000480282 0.000441750 -0.000156878 11 1 -0.000141309 0.000080188 0.000548517 12 6 -0.001198190 0.000005802 0.000472442 13 6 0.000009162 -0.000517391 -0.000226208 14 1 -0.000118963 0.000000005 -0.000505190 15 1 -0.000483524 -0.000451079 -0.000163165 16 1 -0.000136726 -0.000079827 0.000551487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001209004 RMS 0.000415839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001127945 RMS 0.000262046 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 --- -0.01760 0.00505 0.00625 0.00632 0.00712 Eigenvalues --- 0.01480 0.01496 0.01767 0.01824 0.01992 Eigenvalues --- 0.02174 0.02264 0.02324 0.02376 0.02523 Eigenvalues --- 0.04253 0.05853 0.07042 0.07676 0.07999 Eigenvalues --- 0.09000 0.09015 0.09290 0.09464 0.11866 Eigenvalues --- 0.11891 0.12298 0.14332 0.28173 0.28337 Eigenvalues --- 0.30241 0.30982 0.31517 0.32090 0.32928 Eigenvalues --- 0.35707 0.37854 0.38096 0.39233 0.42875 Eigenvalues --- 0.50805 0.52410 Eigenvectors required to have negative eigenvalues: R4 R13 R7 R5 R16 1 0.36223 -0.36177 0.23003 0.22981 -0.22927 R14 R6 R8 R17 R15 1 -0.22917 0.14064 0.14057 -0.14032 -0.14030 RFO step: Lambda0=3.619055940D-10 Lambda=-7.70159882D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00458570 RMS(Int)= 0.00000894 Iteration 2 RMS(Cart)= 0.00000732 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05594 0.00033 0.00000 0.00148 0.00147 2.05741 R2 2.05416 0.00039 0.00000 0.00142 0.00142 2.05557 R3 2.65985 0.00113 0.00000 0.00153 0.00153 2.66138 R4 3.84995 0.00015 0.00000 0.02223 0.02223 3.87218 R5 4.69837 0.00040 0.00000 0.02419 0.02420 4.72257 R6 4.55548 0.00024 0.00000 0.01646 0.01646 4.57193 R7 4.69862 0.00040 0.00000 0.02399 0.02400 4.72262 R8 4.55529 0.00025 0.00000 0.01660 0.01660 4.57189 R9 2.65984 0.00112 0.00000 0.00152 0.00152 2.66136 R10 2.05914 0.00052 0.00000 0.00167 0.00167 2.06081 R11 2.05597 0.00032 0.00000 0.00145 0.00144 2.05741 R12 2.05417 0.00038 0.00000 0.00140 0.00140 2.05557 R13 3.85006 0.00015 0.00000 0.02219 0.02218 3.87225 R14 4.69850 0.00040 0.00000 0.02411 0.02411 4.72261 R15 4.55542 0.00025 0.00000 0.01651 0.01651 4.57192 R16 4.69855 0.00040 0.00000 0.02407 0.02408 4.72263 R17 4.55535 0.00025 0.00000 0.01657 0.01657 4.57192 R18 2.05596 0.00032 0.00000 0.00145 0.00145 2.05741 R19 2.05418 0.00038 0.00000 0.00139 0.00139 2.05557 R20 2.65985 0.00112 0.00000 0.00151 0.00151 2.66136 R21 2.65985 0.00113 0.00000 0.00153 0.00153 2.66138 R22 2.05914 0.00052 0.00000 0.00167 0.00167 2.06081 R23 2.05593 0.00033 0.00000 0.00149 0.00148 2.05741 R24 2.05417 0.00038 0.00000 0.00140 0.00140 2.05557 A1 1.98070 -0.00005 0.00000 0.00074 0.00074 1.98144 A2 2.07685 0.00004 0.00000 -0.00086 -0.00087 2.07598 A3 1.52917 0.00000 0.00000 0.00460 0.00460 1.53377 A4 1.49567 -0.00001 0.00000 0.00098 0.00098 1.49665 A5 2.07433 -0.00002 0.00000 0.00064 0.00065 2.07498 A6 1.42913 -0.00007 0.00000 -0.00238 -0.00238 1.42675 A7 2.13800 0.00001 0.00000 -0.00393 -0.00393 2.13408 A8 1.78463 0.00006 0.00000 -0.00037 -0.00037 1.78425 A9 2.22802 0.00009 0.00000 -0.00276 -0.00276 2.22526 A10 1.59077 0.00006 0.00000 0.00174 0.00174 1.59251 A11 0.76045 0.00007 0.00000 -0.00282 -0.00281 0.75764 A12 2.11106 0.00006 0.00000 0.00376 0.00376 2.11482 A13 2.05638 -0.00005 0.00000 -0.00171 -0.00172 2.05466 A14 2.05637 -0.00004 0.00000 -0.00169 -0.00170 2.05467 A15 2.07687 0.00004 0.00000 -0.00087 -0.00088 2.07600 A16 2.07434 -0.00002 0.00000 0.00064 0.00065 2.07499 A17 1.78464 0.00006 0.00000 -0.00039 -0.00040 1.78425 A18 2.22803 0.00009 0.00000 -0.00278 -0.00277 2.22525 A19 1.59082 0.00006 0.00000 0.00169 0.00169 1.59251 A20 1.98073 -0.00005 0.00000 0.00071 0.00071 1.98144 A21 1.52911 0.00000 0.00000 0.00464 0.00464 1.53374 A22 1.49552 0.00000 0.00000 0.00110 0.00110 1.49663 A23 1.42907 -0.00007 0.00000 -0.00233 -0.00234 1.42674 A24 2.13798 0.00001 0.00000 -0.00392 -0.00392 2.13406 A25 0.76046 0.00007 0.00000 -0.00283 -0.00282 0.75764 A26 1.78464 0.00006 0.00000 -0.00039 -0.00040 1.78424 A27 0.76046 0.00007 0.00000 -0.00283 -0.00282 0.75764 A28 1.52908 0.00000 0.00000 0.00465 0.00465 1.53373 A29 1.42911 -0.00007 0.00000 -0.00237 -0.00237 1.42674 A30 2.22802 0.00009 0.00000 -0.00277 -0.00277 2.22525 A31 1.49549 0.00000 0.00000 0.00113 0.00113 1.49662 A32 2.13803 0.00001 0.00000 -0.00396 -0.00396 2.13406 A33 1.59081 0.00006 0.00000 0.00170 0.00169 1.59250 A34 1.98074 -0.00005 0.00000 0.00071 0.00071 1.98144 A35 2.07688 0.00004 0.00000 -0.00087 -0.00088 2.07600 A36 2.07433 -0.00002 0.00000 0.00066 0.00066 2.07499 A37 2.11103 0.00006 0.00000 0.00378 0.00379 2.11482 A38 2.05637 -0.00005 0.00000 -0.00170 -0.00170 2.05467 A39 2.05637 -0.00005 0.00000 -0.00170 -0.00171 2.05466 A40 1.78466 0.00005 0.00000 -0.00040 -0.00040 1.78426 A41 0.76044 0.00007 0.00000 -0.00281 -0.00280 0.75764 A42 2.22802 0.00009 0.00000 -0.00276 -0.00275 2.22526 A43 1.52905 0.00000 0.00000 0.00470 0.00470 1.53375 A44 1.42924 -0.00007 0.00000 -0.00247 -0.00247 1.42678 A45 1.59079 0.00005 0.00000 0.00173 0.00173 1.59252 A46 1.49552 0.00000 0.00000 0.00110 0.00110 1.49662 A47 2.13813 0.00001 0.00000 -0.00402 -0.00402 2.13411 A48 2.07688 0.00004 0.00000 -0.00089 -0.00089 2.07598 A49 2.07431 -0.00002 0.00000 0.00067 0.00067 2.07498 A50 1.98070 -0.00005 0.00000 0.00074 0.00074 1.98144 D1 -3.09936 0.00004 0.00000 -0.00056 -0.00055 -3.09991 D2 -0.32899 -0.00008 0.00000 0.00010 0.00010 -0.32889 D3 0.64195 0.00010 0.00000 -0.00174 -0.00173 0.64022 D4 -2.87086 -0.00001 0.00000 -0.00108 -0.00108 -2.87194 D5 -1.17725 0.00014 0.00000 0.00106 0.00107 -1.17619 D6 1.59312 0.00003 0.00000 0.00172 0.00172 1.59484 D7 -1.15219 0.00016 0.00000 0.00319 0.00319 -1.14900 D8 1.61819 0.00005 0.00000 0.00385 0.00384 1.62203 D9 -1.60339 0.00006 0.00000 0.00155 0.00155 -1.60184 D10 1.16698 -0.00005 0.00000 0.00220 0.00220 1.16919 D11 0.94501 -0.00011 0.00000 -0.00389 -0.00390 0.94112 D12 3.09920 -0.00004 0.00000 0.00068 0.00067 3.09988 D13 -0.64197 -0.00010 0.00000 0.00178 0.00177 -0.64020 D14 1.17721 -0.00014 0.00000 -0.00103 -0.00103 1.17618 D15 1.15210 -0.00016 0.00000 -0.00310 -0.00310 1.14900 D16 1.60338 -0.00006 0.00000 -0.00154 -0.00154 1.60183 D17 0.32883 0.00008 0.00000 0.00003 0.00002 0.32885 D18 2.87084 0.00001 0.00000 0.00112 0.00112 2.87196 D19 -1.59316 -0.00003 0.00000 -0.00168 -0.00168 -1.59484 D20 -1.61828 -0.00004 0.00000 -0.00375 -0.00375 -1.62203 D21 -1.16700 0.00005 0.00000 -0.00219 -0.00219 -1.16919 D22 -0.94492 0.00011 0.00000 0.00380 0.00381 -0.94112 D23 1.17720 -0.00014 0.00000 -0.00102 -0.00102 1.17618 D24 -1.59306 -0.00003 0.00000 -0.00176 -0.00177 -1.59482 D25 1.15209 -0.00016 0.00000 -0.00310 -0.00309 1.14900 D26 -1.61817 -0.00005 0.00000 -0.00384 -0.00384 -1.62200 D27 1.60337 -0.00006 0.00000 -0.00154 -0.00154 1.60183 D28 -1.16689 0.00005 0.00000 -0.00228 -0.00228 -1.16917 D29 3.09915 -0.00003 0.00000 0.00071 0.00071 3.09986 D30 0.32890 0.00008 0.00000 -0.00004 -0.00004 0.32886 D31 -0.64202 -0.00010 0.00000 0.00182 0.00182 -0.64021 D32 2.87090 0.00001 0.00000 0.00107 0.00107 2.87197 D33 -1.17726 0.00014 0.00000 0.00107 0.00107 -1.17619 D34 -1.15221 0.00016 0.00000 0.00321 0.00320 -1.14901 D35 -1.60342 0.00006 0.00000 0.00157 0.00157 -1.60185 D36 -3.09922 0.00003 0.00000 -0.00067 -0.00067 -3.09989 D37 0.64208 0.00010 0.00000 -0.00184 -0.00183 0.64025 D38 1.59300 0.00003 0.00000 0.00182 0.00182 1.59481 D39 1.61805 0.00005 0.00000 0.00395 0.00394 1.62200 D40 1.16684 -0.00005 0.00000 0.00232 0.00232 1.16916 D41 -0.32896 -0.00008 0.00000 0.00008 0.00008 -0.32888 D42 -2.87085 -0.00001 0.00000 -0.00109 -0.00109 -2.87193 Item Value Threshold Converged? Maximum Force 0.001128 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.015562 0.001800 NO RMS Displacement 0.004588 0.001200 NO Predicted change in Energy=-3.869838D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.993277 -1.225830 -0.255806 2 1 0 1.330510 -2.151995 0.206624 3 1 0 0.835386 -1.308639 -1.328858 4 6 0 1.436825 0.001400 0.273910 5 6 0 0.990934 1.227737 -0.255877 6 1 0 1.833239 0.001808 1.289844 7 1 0 1.326357 2.154578 0.206506 8 1 0 0.832867 1.310180 -1.328929 9 6 0 -0.993248 1.225845 0.255831 10 1 0 -1.330441 2.152015 -0.206610 11 1 0 -0.835345 1.308654 1.328880 12 6 0 -1.436779 -0.001376 -0.273889 13 6 0 -0.990868 -1.227719 0.255899 14 1 0 -1.833173 -0.001788 -1.289830 15 1 0 -1.326297 -2.154557 -0.206492 16 1 0 -0.832845 -1.310166 1.328960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088737 0.000000 3 H 1.087763 1.820468 0.000000 4 C 1.408343 2.157067 2.155643 0.000000 5 C 2.453568 3.428091 2.758384 1.408331 0.000000 6 H 2.145149 2.462715 3.093635 1.090534 2.145142 7 H 3.428095 4.306575 3.819982 2.157063 1.088734 8 H 2.758383 3.819978 2.618820 2.155636 1.087761 9 C 3.196681 4.100253 3.504105 2.721185 2.049104 10 H 4.100235 5.076999 4.233954 3.537485 2.499100 11 H 3.504098 4.233967 4.087191 2.825708 2.419358 12 C 2.721174 3.537505 2.825708 2.925353 2.721182 13 C 2.049068 2.499102 2.419340 2.721168 3.196673 14 H 3.249047 4.107512 2.971631 3.624663 3.249057 15 H 2.499078 2.688735 2.578402 3.537482 4.100233 16 H 2.419364 2.578453 3.137992 2.825728 3.504116 6 7 8 9 10 6 H 0.000000 7 H 2.462716 0.000000 8 H 3.093631 1.820467 0.000000 9 C 3.249073 2.499109 2.419354 0.000000 10 H 4.107509 2.688726 2.578408 1.088734 0.000000 11 H 2.971651 2.578423 3.137974 1.087761 1.820468 12 C 3.624677 3.537491 2.825701 1.408331 2.157064 13 C 3.249055 4.100233 3.504087 2.453566 3.428094 14 H 4.483002 4.107502 2.971626 2.145140 2.462717 15 H 4.107505 5.076986 4.233942 3.428088 4.306574 16 H 2.971668 4.233971 4.087198 2.758385 3.819983 11 12 13 14 15 11 H 0.000000 12 C 2.155637 0.000000 13 C 2.758381 1.408342 0.000000 14 H 3.093632 1.090534 2.145149 0.000000 15 H 3.819978 2.157067 1.088736 2.462714 0.000000 16 H 2.618822 2.155642 1.087763 3.093634 1.820468 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 0.992000 -1.226754 -0.256299 2 1 0 1.328582 -2.153243 0.205954 3 1 0 0.833547 -1.309386 -1.329282 4 6 0 1.436925 0.000050 0.273251 5 6 0 0.991933 1.226815 -0.256302 6 1 0 1.833797 0.000062 1.289005 7 1 0 1.328425 2.153331 0.205955 8 1 0 0.833459 1.309435 -1.329280 9 6 0 -0.992018 1.226750 0.256302 10 1 0 -1.328561 2.153245 -0.205961 11 1 0 -0.833554 1.309383 1.329281 12 6 0 -1.436927 -0.000045 -0.273251 13 6 0 -0.991916 -1.226816 0.256301 14 1 0 -1.833780 -0.000060 -1.289014 15 1 0 -1.328413 -2.153329 -0.205964 16 1 0 -0.833485 -1.309439 1.329289 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4561113 3.9155940 2.3912772 Standard basis: 6-31+G (6D, 7F) There are 98 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. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4109538825 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 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) 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=12872266. SCF Done: E(RB3LYP) = -234.515953895 A.U. after 9 cycles Convg = 0.3127D-08 -V/T = 2.0065 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 0.000144454 0.000072005 0.000041502 2 1 0.000068389 -0.000009221 -0.000015840 3 1 0.000035534 -0.000006017 -0.000000427 4 6 0.000107869 -0.000001109 -0.000160423 5 6 0.000149894 -0.000071250 0.000039211 6 1 -0.000004837 -0.000000019 -0.000021915 7 1 0.000069816 0.000010537 -0.000015198 8 1 0.000034812 0.000006201 -0.000001219 9 6 -0.000149270 -0.000071286 -0.000039155 10 1 -0.000070473 0.000010568 0.000015376 11 1 -0.000034898 0.000006155 0.000001159 12 6 -0.000106319 -0.000001125 0.000159589 13 6 -0.000145597 0.000070633 -0.000040680 14 1 0.000004598 0.000000016 0.000022065 15 1 -0.000069760 -0.000009868 0.000016206 16 1 -0.000034212 -0.000006220 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160423 RMS 0.000066855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082889 RMS 0.000025455 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 --- -0.01760 0.00403 0.00625 0.00632 0.00708 Eigenvalues --- 0.01480 0.01496 0.01767 0.01824 0.01942 Eigenvalues --- 0.02048 0.02264 0.02324 0.02376 0.02485 Eigenvalues --- 0.04252 0.05820 0.07042 0.07676 0.07998 Eigenvalues --- 0.09000 0.09015 0.09289 0.09464 0.11866 Eigenvalues --- 0.11892 0.12299 0.14328 0.28173 0.28337 Eigenvalues --- 0.30241 0.30985 0.31516 0.32089 0.32928 Eigenvalues --- 0.35706 0.37854 0.38098 0.39232 0.42875 Eigenvalues --- 0.50805 0.52385 Eigenvectors required to have negative eigenvalues: R13 R4 R7 R16 R5 1 -0.36222 0.36205 0.22986 -0.22972 0.22965 R14 R17 R15 R6 R8 1 -0.22961 -0.14061 -0.14060 0.14051 0.14045 RFO step: Lambda0=1.867793246D-10 Lambda=-6.09821116D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00170336 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05741 -0.00001 0.00000 -0.00001 -0.00002 2.05740 R2 2.05557 -0.00002 0.00000 -0.00010 -0.00010 2.05548 R3 2.66138 -0.00006 0.00000 -0.00072 -0.00072 2.66066 R4 3.87218 0.00008 0.00000 0.01222 0.01222 3.88439 R5 4.72257 0.00007 0.00000 0.01052 0.01052 4.73309 R6 4.57193 0.00004 0.00000 0.00764 0.00764 4.57957 R7 4.72262 0.00007 0.00000 0.01048 0.01048 4.73310 R8 4.57189 0.00004 0.00000 0.00768 0.00768 4.57957 R9 2.66136 -0.00006 0.00000 -0.00070 -0.00070 2.66066 R10 2.06081 -0.00001 0.00000 0.00003 0.00003 2.06085 R11 2.05741 -0.00001 0.00000 -0.00001 -0.00001 2.05740 R12 2.05557 -0.00002 0.00000 -0.00009 -0.00009 2.05548 R13 3.87225 0.00008 0.00000 0.01214 0.01214 3.88439 R14 4.72261 0.00007 0.00000 0.01047 0.01048 4.73309 R15 4.57192 0.00004 0.00000 0.00764 0.00764 4.57957 R16 4.72263 0.00007 0.00000 0.01046 0.01046 4.73309 R17 4.57192 0.00004 0.00000 0.00765 0.00765 4.57957 R18 2.05741 -0.00001 0.00000 -0.00001 -0.00001 2.05740 R19 2.05557 -0.00002 0.00000 -0.00009 -0.00009 2.05548 R20 2.66136 -0.00006 0.00000 -0.00070 -0.00070 2.66066 R21 2.66138 -0.00006 0.00000 -0.00072 -0.00072 2.66066 R22 2.06081 -0.00001 0.00000 0.00003 0.00003 2.06085 R23 2.05741 -0.00001 0.00000 -0.00001 -0.00001 2.05740 R24 2.05557 -0.00002 0.00000 -0.00010 -0.00010 2.05548 A1 1.98144 0.00000 0.00000 0.00071 0.00071 1.98215 A2 2.07598 0.00000 0.00000 0.00046 0.00045 2.07644 A3 1.53377 0.00001 0.00000 0.00049 0.00049 1.53426 A4 1.49665 0.00001 0.00000 -0.00007 -0.00007 1.49658 A5 2.07498 0.00000 0.00000 0.00066 0.00066 2.07564 A6 1.42675 0.00000 0.00000 -0.00135 -0.00135 1.42540 A7 2.13408 -0.00002 0.00000 -0.00262 -0.00262 2.13146 A8 1.78425 0.00001 0.00000 -0.00103 -0.00102 1.78323 A9 2.22526 0.00000 0.00000 -0.00207 -0.00207 2.22320 A10 1.59251 0.00002 0.00000 -0.00040 -0.00039 1.59212 A11 0.75764 -0.00002 0.00000 -0.00142 -0.00141 0.75623 A12 2.11482 -0.00001 0.00000 0.00140 0.00140 2.11622 A13 2.05466 0.00000 0.00000 -0.00029 -0.00029 2.05437 A14 2.05467 0.00000 0.00000 -0.00029 -0.00030 2.05437 A15 2.07600 0.00000 0.00000 0.00044 0.00044 2.07644 A16 2.07499 0.00000 0.00000 0.00065 0.00065 2.07564 A17 1.78425 0.00001 0.00000 -0.00102 -0.00102 1.78323 A18 2.22525 0.00000 0.00000 -0.00206 -0.00205 2.22320 A19 1.59251 0.00002 0.00000 -0.00039 -0.00039 1.59212 A20 1.98144 0.00000 0.00000 0.00071 0.00070 1.98215 A21 1.53374 0.00001 0.00000 0.00052 0.00052 1.53426 A22 1.49663 0.00001 0.00000 -0.00004 -0.00004 1.49658 A23 1.42674 0.00000 0.00000 -0.00133 -0.00133 1.42540 A24 2.13406 -0.00002 0.00000 -0.00260 -0.00260 2.13146 A25 0.75764 -0.00002 0.00000 -0.00141 -0.00141 0.75623 A26 1.78424 0.00001 0.00000 -0.00102 -0.00101 1.78323 A27 0.75764 -0.00002 0.00000 -0.00141 -0.00141 0.75623 A28 1.53373 0.00001 0.00000 0.00053 0.00053 1.53426 A29 1.42674 0.00000 0.00000 -0.00134 -0.00134 1.42540 A30 2.22525 0.00000 0.00000 -0.00205 -0.00205 2.22320 A31 1.49662 0.00001 0.00000 -0.00003 -0.00004 1.49658 A32 2.13406 -0.00002 0.00000 -0.00260 -0.00260 2.13146 A33 1.59250 0.00002 0.00000 -0.00038 -0.00038 1.59212 A34 1.98144 0.00000 0.00000 0.00070 0.00070 1.98215 A35 2.07600 0.00000 0.00000 0.00044 0.00044 2.07644 A36 2.07499 0.00000 0.00000 0.00065 0.00065 2.07564 A37 2.11482 -0.00001 0.00000 0.00141 0.00140 2.11622 A38 2.05467 0.00000 0.00000 -0.00029 -0.00029 2.05437 A39 2.05466 0.00000 0.00000 -0.00029 -0.00029 2.05437 A40 1.78426 0.00001 0.00000 -0.00103 -0.00103 1.78323 A41 0.75764 -0.00002 0.00000 -0.00141 -0.00141 0.75623 A42 2.22526 0.00000 0.00000 -0.00207 -0.00207 2.22320 A43 1.53375 0.00001 0.00000 0.00051 0.00051 1.53426 A44 1.42678 0.00000 0.00000 -0.00137 -0.00137 1.42540 A45 1.59252 0.00002 0.00000 -0.00040 -0.00039 1.59212 A46 1.49662 0.00001 0.00000 -0.00004 -0.00004 1.49658 A47 2.13411 -0.00002 0.00000 -0.00264 -0.00264 2.13146 A48 2.07598 0.00000 0.00000 0.00046 0.00045 2.07644 A49 2.07498 0.00000 0.00000 0.00066 0.00066 2.07564 A50 1.98144 0.00000 0.00000 0.00071 0.00071 1.98215 D1 -3.09991 0.00001 0.00000 -0.00047 -0.00047 -3.10038 D2 -0.32889 -0.00001 0.00000 0.00192 0.00192 -0.32697 D3 0.64022 0.00002 0.00000 -0.00398 -0.00398 0.63624 D4 -2.87194 0.00000 0.00000 -0.00159 -0.00159 -2.87353 D5 -1.17619 0.00002 0.00000 -0.00137 -0.00137 -1.17756 D6 1.59484 0.00000 0.00000 0.00102 0.00102 1.59586 D7 -1.14900 0.00002 0.00000 -0.00110 -0.00110 -1.15010 D8 1.62203 0.00000 0.00000 0.00129 0.00129 1.62332 D9 -1.60184 0.00003 0.00000 -0.00078 -0.00078 -1.60262 D10 1.16919 0.00001 0.00000 0.00161 0.00161 1.17080 D11 0.94112 0.00000 0.00000 -0.00069 -0.00069 0.94043 D12 3.09988 -0.00001 0.00000 0.00051 0.00051 3.10039 D13 -0.64020 -0.00002 0.00000 0.00396 0.00396 -0.63624 D14 1.17618 -0.00002 0.00000 0.00138 0.00138 1.17756 D15 1.14900 -0.00002 0.00000 0.00110 0.00110 1.15010 D16 1.60183 -0.00003 0.00000 0.00078 0.00078 1.60262 D17 0.32885 0.00001 0.00000 -0.00188 -0.00188 0.32697 D18 2.87196 0.00000 0.00000 0.00157 0.00157 2.87353 D19 -1.59484 0.00000 0.00000 -0.00101 -0.00101 -1.59585 D20 -1.62203 0.00000 0.00000 -0.00129 -0.00129 -1.62332 D21 -1.16919 -0.00001 0.00000 -0.00161 -0.00161 -1.17080 D22 -0.94112 0.00000 0.00000 0.00068 0.00068 -0.94043 D23 1.17618 -0.00002 0.00000 0.00138 0.00138 1.17756 D24 -1.59482 0.00000 0.00000 -0.00103 -0.00103 -1.59585 D25 1.14900 -0.00002 0.00000 0.00110 0.00110 1.15010 D26 -1.62200 0.00000 0.00000 -0.00131 -0.00131 -1.62331 D27 1.60183 -0.00003 0.00000 0.00078 0.00078 1.60262 D28 -1.16917 -0.00001 0.00000 -0.00163 -0.00163 -1.17080 D29 3.09986 -0.00001 0.00000 0.00052 0.00052 3.10038 D30 0.32886 0.00001 0.00000 -0.00189 -0.00189 0.32697 D31 -0.64021 -0.00002 0.00000 0.00397 0.00397 -0.63624 D32 2.87197 0.00000 0.00000 0.00156 0.00156 2.87353 D33 -1.17619 0.00002 0.00000 -0.00137 -0.00137 -1.17756 D34 -1.14901 0.00002 0.00000 -0.00109 -0.00109 -1.15010 D35 -1.60185 0.00003 0.00000 -0.00077 -0.00077 -1.60262 D36 -3.09989 0.00001 0.00000 -0.00049 -0.00049 -3.10038 D37 0.64025 0.00002 0.00000 -0.00401 -0.00401 0.63624 D38 1.59481 0.00000 0.00000 0.00104 0.00104 1.59586 D39 1.62200 0.00000 0.00000 0.00132 0.00132 1.62332 D40 1.16916 0.00001 0.00000 0.00164 0.00164 1.17080 D41 -0.32888 -0.00001 0.00000 0.00192 0.00192 -0.32697 D42 -2.87193 0.00000 0.00000 -0.00160 -0.00160 -2.87353 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.006076 0.001800 NO RMS Displacement 0.001704 0.001200 NO Predicted change in Energy=-3.049030D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996492 -1.225981 -0.256284 2 1 0 1.333314 -2.152007 0.206704 3 1 0 0.836984 -1.309005 -1.329028 4 6 0 1.438305 0.001400 0.273517 5 6 0 0.994130 1.227898 -0.256353 6 1 0 1.834767 0.001810 1.289452 7 1 0 1.329173 2.154595 0.206580 8 1 0 0.834465 1.310554 -1.329102 9 6 0 -0.996441 1.225999 0.256305 10 1 0 -1.333263 2.152024 -0.206681 11 1 0 -0.836934 1.309022 1.329049 12 6 0 -1.438256 -0.001380 -0.273497 13 6 0 -0.994083 -1.227880 0.256373 14 1 0 -1.834716 -0.001789 -1.289432 15 1 0 -1.329122 -2.154578 -0.206563 16 1 0 -0.834418 -1.310537 1.329122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088729 0.000000 3 H 1.087711 1.820843 0.000000 4 C 1.407960 2.157000 2.155667 0.000000 5 C 2.453880 3.428297 2.758841 1.407960 0.000000 6 H 2.144638 2.462260 3.093581 1.090553 2.144638 7 H 3.428296 4.306604 3.820585 2.156998 1.088728 8 H 2.758840 3.820586 2.619560 2.155665 1.087711 9 C 3.201052 4.103796 3.507274 2.725422 2.055528 10 H 4.103796 5.079981 4.236550 3.540814 2.504643 11 H 3.507274 4.236550 4.089186 2.828557 2.423402 12 C 2.725425 3.540817 2.828559 2.928111 2.725421 13 C 2.055532 2.504647 2.423404 2.725424 3.201051 14 H 3.252965 4.110750 2.974619 3.627049 3.252961 15 H 2.504645 2.694321 2.582042 3.540816 4.103794 16 H 2.423406 2.582046 3.139961 2.828561 3.507274 6 7 8 9 10 6 H 0.000000 7 H 2.462259 0.000000 8 H 3.093580 1.820841 0.000000 9 C 3.252963 2.504645 2.423402 0.000000 10 H 4.110748 2.694319 2.582042 1.088728 0.000000 11 H 2.974618 2.582043 3.139959 1.087711 1.820841 12 C 3.627050 3.540814 2.828557 1.407959 2.156998 13 C 3.252965 4.103796 3.507273 2.453880 3.428296 14 H 4.485059 4.110747 2.974617 2.144638 2.462259 15 H 4.110750 5.079980 4.236548 3.428297 4.306604 16 H 2.974622 4.236552 4.089186 2.758841 3.820585 11 12 13 14 15 11 H 0.000000 12 C 2.155666 0.000000 13 C 2.758840 1.407960 0.000000 14 H 3.093580 1.090553 2.144638 0.000000 15 H 3.820586 2.157000 1.088729 2.462260 0.000000 16 H 2.619560 2.155666 1.087711 3.093580 1.820842 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 0.995360 -1.226936 -0.256075 2 1 0 1.331177 -2.153296 0.206973 3 1 0 0.836046 -1.309777 -1.328862 4 6 0 1.438212 0.000007 0.273873 5 6 0 0.995345 1.226944 -0.256075 6 1 0 1.834414 0.000010 1.289909 7 1 0 1.331156 2.153308 0.206970 8 1 0 0.836032 1.309783 -1.328862 9 6 0 -0.995358 1.226935 0.256075 10 1 0 -1.331175 2.153296 -0.206971 11 1 0 -0.836045 1.309776 1.328862 12 6 0 -1.438211 -0.000006 -0.273873 13 6 0 -0.995348 -1.226945 0.256075 14 1 0 -1.834413 -0.000007 -1.289910 15 1 0 -1.331155 -2.153309 -0.206973 16 1 0 -0.836035 -1.309784 1.328862 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4550457 3.9014950 2.3858082 Standard basis: 6-31+G (6D, 7F) There are 98 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. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2562399306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 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) 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=12872266. SCF Done: E(RB3LYP) = -234.515956915 A.U. after 8 cycles Convg = 0.5366D-08 -V/T = 2.0065 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 0.000024890 0.000033060 -0.000007481 2 1 0.000005573 0.000006687 -0.000014565 3 1 -0.000007291 -0.000001633 0.000002075 4 6 -0.000016754 -0.000001083 -0.000015826 5 6 0.000024876 -0.000032344 -0.000008023 6 1 0.000006542 0.000000037 -0.000021528 7 1 0.000005582 -0.000006231 -0.000014288 8 1 -0.000007410 0.000001579 0.000001878 9 6 -0.000024434 -0.000032058 0.000007962 10 1 -0.000005690 -0.000006273 0.000014333 11 1 0.000007334 0.000001568 -0.000001772 12 6 0.000016643 -0.000001218 0.000015704 13 6 -0.000025116 0.000032825 0.000007535 14 1 -0.000006541 -0.000000013 0.000021505 15 1 -0.000005656 0.000006709 0.000014569 16 1 0.000007451 -0.000001611 -0.000002078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033060 RMS 0.000014713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039227 RMS 0.000007889 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 --- -0.01760 0.00357 0.00625 0.00632 0.00708 Eigenvalues --- 0.01480 0.01496 0.01767 0.01824 0.01948 Eigenvalues --- 0.02059 0.02264 0.02324 0.02376 0.02488 Eigenvalues --- 0.04252 0.05826 0.07042 0.07676 0.07998 Eigenvalues --- 0.09000 0.09015 0.09288 0.09464 0.11866 Eigenvalues --- 0.11892 0.12299 0.14328 0.28172 0.28336 Eigenvalues --- 0.30240 0.30964 0.31516 0.32089 0.32928 Eigenvalues --- 0.35705 0.37854 0.38094 0.39232 0.42875 Eigenvalues --- 0.50805 0.52301 Eigenvectors required to have negative eigenvalues: R13 R4 R7 R5 R16 1 -0.36208 0.36207 0.22999 0.22977 -0.22970 R14 R17 R6 R15 R8 1 -0.22959 -0.14056 0.14055 -0.14054 0.14049 RFO step: Lambda0=1.679998154D-12 Lambda=-1.01236730D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020801 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05740 -0.00001 0.00000 -0.00003 -0.00003 2.05737 R2 2.05548 -0.00001 0.00000 -0.00004 -0.00004 2.05544 R3 2.66066 -0.00004 0.00000 -0.00018 -0.00018 2.66048 R4 3.88439 0.00001 0.00000 0.00165 0.00165 3.88604 R5 4.73309 0.00000 0.00000 0.00134 0.00134 4.73443 R6 4.57957 0.00000 0.00000 0.00098 0.00098 4.58056 R7 4.73310 0.00000 0.00000 0.00134 0.00134 4.73443 R8 4.57957 0.00000 0.00000 0.00099 0.00099 4.58056 R9 2.66066 -0.00004 0.00000 -0.00017 -0.00017 2.66048 R10 2.06085 -0.00001 0.00000 -0.00003 -0.00003 2.06082 R11 2.05740 -0.00001 0.00000 -0.00003 -0.00003 2.05737 R12 2.05548 -0.00001 0.00000 -0.00004 -0.00004 2.05544 R13 3.88439 0.00001 0.00000 0.00166 0.00166 3.88604 R14 4.73309 0.00000 0.00000 0.00134 0.00134 4.73443 R15 4.57957 0.00000 0.00000 0.00099 0.00099 4.58056 R16 4.73309 0.00000 0.00000 0.00134 0.00134 4.73443 R17 4.57957 0.00000 0.00000 0.00099 0.00099 4.58056 R18 2.05740 -0.00001 0.00000 -0.00003 -0.00003 2.05737 R19 2.05548 -0.00001 0.00000 -0.00004 -0.00004 2.05544 R20 2.66066 -0.00004 0.00000 -0.00017 -0.00017 2.66048 R21 2.66066 -0.00004 0.00000 -0.00018 -0.00018 2.66048 R22 2.06085 -0.00001 0.00000 -0.00003 -0.00003 2.06082 R23 2.05740 -0.00001 0.00000 -0.00003 -0.00003 2.05737 R24 2.05548 -0.00001 0.00000 -0.00004 -0.00004 2.05544 A1 1.98215 0.00000 0.00000 0.00010 0.00010 1.98225 A2 2.07644 0.00000 0.00000 0.00010 0.00010 2.07654 A3 1.53426 0.00000 0.00000 -0.00003 -0.00003 1.53423 A4 1.49658 0.00000 0.00000 0.00001 0.00001 1.49659 A5 2.07564 0.00000 0.00000 0.00012 0.00012 2.07576 A6 1.42540 0.00000 0.00000 -0.00015 -0.00015 1.42525 A7 2.13146 0.00000 0.00000 -0.00036 -0.00036 2.13110 A8 1.78323 0.00000 0.00000 -0.00022 -0.00022 1.78301 A9 2.22320 0.00000 0.00000 -0.00035 -0.00035 2.22285 A10 1.59212 0.00000 0.00000 -0.00018 -0.00018 1.59194 A11 0.75623 0.00000 0.00000 -0.00019 -0.00019 0.75604 A12 2.11622 -0.00001 0.00000 0.00012 0.00012 2.11634 A13 2.05437 0.00000 0.00000 0.00002 0.00002 2.05440 A14 2.05437 0.00000 0.00000 0.00002 0.00002 2.05440 A15 2.07644 0.00000 0.00000 0.00011 0.00011 2.07654 A16 2.07564 0.00000 0.00000 0.00012 0.00012 2.07576 A17 1.78323 0.00000 0.00000 -0.00022 -0.00022 1.78301 A18 2.22320 0.00000 0.00000 -0.00035 -0.00035 2.22285 A19 1.59212 0.00000 0.00000 -0.00018 -0.00018 1.59194 A20 1.98215 0.00000 0.00000 0.00010 0.00010 1.98225 A21 1.53426 0.00000 0.00000 -0.00003 -0.00003 1.53423 A22 1.49658 0.00000 0.00000 0.00000 0.00000 1.49659 A23 1.42540 0.00000 0.00000 -0.00016 -0.00016 1.42525 A24 2.13146 0.00000 0.00000 -0.00037 -0.00037 2.13110 A25 0.75623 0.00000 0.00000 -0.00019 -0.00019 0.75604 A26 1.78323 0.00000 0.00000 -0.00022 -0.00022 1.78301 A27 0.75623 0.00000 0.00000 -0.00019 -0.00019 0.75604 A28 1.53426 0.00000 0.00000 -0.00003 -0.00003 1.53423 A29 1.42540 0.00000 0.00000 -0.00016 -0.00016 1.42525 A30 2.22320 0.00000 0.00000 -0.00035 -0.00035 2.22285 A31 1.49658 0.00000 0.00000 0.00001 0.00001 1.49659 A32 2.13146 0.00000 0.00000 -0.00037 -0.00037 2.13110 A33 1.59212 0.00000 0.00000 -0.00018 -0.00018 1.59194 A34 1.98215 0.00000 0.00000 0.00010 0.00010 1.98225 A35 2.07644 0.00000 0.00000 0.00010 0.00010 2.07654 A36 2.07564 0.00000 0.00000 0.00012 0.00012 2.07576 A37 2.11622 -0.00001 0.00000 0.00012 0.00012 2.11634 A38 2.05437 0.00000 0.00000 0.00002 0.00002 2.05440 A39 2.05437 0.00000 0.00000 0.00002 0.00002 2.05440 A40 1.78323 0.00000 0.00000 -0.00022 -0.00022 1.78301 A41 0.75623 0.00000 0.00000 -0.00019 -0.00019 0.75604 A42 2.22320 0.00000 0.00000 -0.00035 -0.00035 2.22285 A43 1.53426 0.00000 0.00000 -0.00002 -0.00002 1.53423 A44 1.42540 0.00000 0.00000 -0.00016 -0.00016 1.42525 A45 1.59212 0.00000 0.00000 -0.00018 -0.00018 1.59194 A46 1.49658 0.00000 0.00000 0.00001 0.00001 1.49659 A47 2.13146 0.00000 0.00000 -0.00037 -0.00037 2.13110 A48 2.07644 0.00000 0.00000 0.00010 0.00010 2.07654 A49 2.07564 0.00000 0.00000 0.00012 0.00012 2.07576 A50 1.98215 0.00000 0.00000 0.00010 0.00010 1.98225 D1 -3.10038 0.00000 0.00000 -0.00018 -0.00018 -3.10057 D2 -0.32697 0.00000 0.00000 0.00033 0.00033 -0.32664 D3 0.63624 0.00000 0.00000 -0.00080 -0.00080 0.63543 D4 -2.87353 0.00000 0.00000 -0.00029 -0.00029 -2.87382 D5 -1.17756 0.00000 0.00000 -0.00039 -0.00039 -1.17795 D6 1.59586 0.00000 0.00000 0.00012 0.00012 1.59598 D7 -1.15010 0.00000 0.00000 -0.00043 -0.00043 -1.15053 D8 1.62332 0.00000 0.00000 0.00008 0.00008 1.62340 D9 -1.60262 0.00000 0.00000 -0.00028 -0.00028 -1.60290 D10 1.17080 0.00000 0.00000 0.00023 0.00023 1.17103 D11 0.94043 0.00001 0.00000 0.00006 0.00006 0.94049 D12 3.10039 0.00000 0.00000 0.00018 0.00018 3.10057 D13 -0.63624 0.00000 0.00000 0.00081 0.00081 -0.63543 D14 1.17756 0.00000 0.00000 0.00039 0.00039 1.17795 D15 1.15010 0.00000 0.00000 0.00043 0.00043 1.15053 D16 1.60262 0.00000 0.00000 0.00028 0.00028 1.60290 D17 0.32697 0.00000 0.00000 -0.00033 -0.00033 0.32664 D18 2.87353 0.00000 0.00000 0.00029 0.00029 2.87382 D19 -1.59585 0.00000 0.00000 -0.00013 -0.00013 -1.59598 D20 -1.62332 0.00000 0.00000 -0.00008 -0.00008 -1.62340 D21 -1.17080 0.00000 0.00000 -0.00023 -0.00023 -1.17103 D22 -0.94043 0.00000 0.00000 -0.00005 -0.00005 -0.94049 D23 1.17756 0.00000 0.00000 0.00038 0.00038 1.17795 D24 -1.59585 0.00000 0.00000 -0.00013 -0.00013 -1.59598 D25 1.15010 0.00000 0.00000 0.00043 0.00043 1.15053 D26 -1.62331 0.00000 0.00000 -0.00008 -0.00008 -1.62340 D27 1.60262 0.00000 0.00000 0.00028 0.00028 1.60290 D28 -1.17080 0.00000 0.00000 -0.00023 -0.00023 -1.17103 D29 3.10038 0.00000 0.00000 0.00018 0.00018 3.10057 D30 0.32697 0.00000 0.00000 -0.00033 -0.00033 0.32664 D31 -0.63624 0.00000 0.00000 0.00080 0.00080 -0.63543 D32 2.87353 0.00000 0.00000 0.00029 0.00029 2.87382 D33 -1.17756 0.00000 0.00000 -0.00039 -0.00039 -1.17795 D34 -1.15010 0.00000 0.00000 -0.00043 -0.00043 -1.15053 D35 -1.60262 0.00000 0.00000 -0.00028 -0.00028 -1.60290 D36 -3.10038 0.00000 0.00000 -0.00019 -0.00019 -3.10057 D37 0.63624 0.00000 0.00000 -0.00081 -0.00081 0.63543 D38 1.59586 0.00000 0.00000 0.00013 0.00013 1.59598 D39 1.62332 0.00000 0.00000 0.00008 0.00008 1.62340 D40 1.17080 0.00000 0.00000 0.00023 0.00023 1.17103 D41 -0.32697 0.00000 0.00000 0.00033 0.00033 -0.32664 D42 -2.87353 0.00000 0.00000 -0.00029 -0.00029 -2.87382 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000815 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-5.061756D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,4) 1.408 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0555 -DE/DX = 0.0 ! ! R5 R(1,15) 2.5046 -DE/DX = 0.0 ! ! R6 R(1,16) 2.4234 -DE/DX = 0.0 ! ! R7 R(2,13) 2.5046 -DE/DX = 0.0 ! ! R8 R(3,13) 2.4234 -DE/DX = 0.0 ! ! R9 R(4,5) 1.408 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0906 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0887 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0877 -DE/DX = 0.0 ! ! R13 R(5,9) 2.0555 -DE/DX = 0.0 ! ! R14 R(5,10) 2.5046 -DE/DX = 0.0 ! ! R15 R(5,11) 2.4234 -DE/DX = 0.0 ! ! R16 R(7,9) 2.5046 -DE/DX = 0.0 ! ! R17 R(8,9) 2.4234 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0887 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R20 R(9,12) 1.408 -DE/DX = 0.0 ! ! R21 R(12,13) 1.408 -DE/DX = 0.0 ! ! R22 R(12,14) 1.0906 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0887 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.5688 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.9711 -DE/DX = 0.0 ! ! A3 A(2,1,15) 87.9066 -DE/DX = 0.0 ! ! A4 A(2,1,16) 85.7477 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.9252 -DE/DX = 0.0 ! ! A6 A(3,1,15) 81.6694 -DE/DX = 0.0 ! ! A7 A(3,1,16) 122.1236 -DE/DX = 0.0 ! ! A8 A(4,1,13) 102.1714 -DE/DX = 0.0 ! ! A9 A(4,1,15) 127.3798 -DE/DX = 0.0 ! ! A10 A(4,1,16) 91.2218 -DE/DX = 0.0 ! ! A11 A(15,1,16) 43.3286 -DE/DX = 0.0 ! ! A12 A(1,4,5) 121.2507 -DE/DX = 0.0 ! ! A13 A(1,4,6) 117.7069 -DE/DX = 0.0 ! ! A14 A(5,4,6) 117.707 -DE/DX = 0.0 ! ! A15 A(4,5,7) 118.9711 -DE/DX = 0.0 ! ! A16 A(4,5,8) 118.9252 -DE/DX = 0.0 ! ! A17 A(4,5,9) 102.1716 -DE/DX = 0.0 ! ! A18 A(4,5,10) 127.3799 -DE/DX = 0.0 ! ! A19 A(4,5,11) 91.2218 -DE/DX = 0.0 ! ! A20 A(7,5,8) 113.5687 -DE/DX = 0.0 ! ! A21 A(7,5,10) 87.9067 -DE/DX = 0.0 ! ! A22 A(7,5,11) 85.7479 -DE/DX = 0.0 ! ! A23 A(8,5,10) 81.6696 -DE/DX = 0.0 ! ! A24 A(8,5,11) 122.1238 -DE/DX = 0.0 ! ! A25 A(10,5,11) 43.3286 -DE/DX = 0.0 ! ! A26 A(5,9,12) 102.1715 -DE/DX = 0.0 ! ! A27 A(7,9,8) 43.3286 -DE/DX = 0.0 ! ! A28 A(7,9,10) 87.9066 -DE/DX = 0.0 ! ! A29 A(7,9,11) 81.6696 -DE/DX = 0.0 ! ! A30 A(7,9,12) 127.3798 -DE/DX = 0.0 ! ! A31 A(8,9,10) 85.7478 -DE/DX = 0.0 ! ! A32 A(8,9,11) 122.1238 -DE/DX = 0.0 ! ! A33 A(8,9,12) 91.2218 -DE/DX = 0.0 ! ! A34 A(10,9,11) 113.5687 -DE/DX = 0.0 ! ! A35 A(10,9,12) 118.9711 -DE/DX = 0.0 ! ! A36 A(11,9,12) 118.9253 -DE/DX = 0.0 ! ! A37 A(9,12,13) 121.2507 -DE/DX = 0.0 ! ! A38 A(9,12,14) 117.7069 -DE/DX = 0.0 ! ! A39 A(13,12,14) 117.7069 -DE/DX = 0.0 ! ! A40 A(1,13,12) 102.1715 -DE/DX = 0.0 ! ! A41 A(2,13,3) 43.3286 -DE/DX = 0.0 ! ! A42 A(2,13,12) 127.3798 -DE/DX = 0.0 ! ! A43 A(2,13,15) 87.9066 -DE/DX = 0.0 ! ! A44 A(2,13,16) 81.6696 -DE/DX = 0.0 ! ! A45 A(3,13,12) 91.2218 -DE/DX = 0.0 ! ! A46 A(3,13,15) 85.7476 -DE/DX = 0.0 ! ! A47 A(3,13,16) 122.1238 -DE/DX = 0.0 ! ! A48 A(12,13,15) 118.9712 -DE/DX = 0.0 ! ! A49 A(12,13,16) 118.9252 -DE/DX = 0.0 ! ! A50 A(15,13,16) 113.5688 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.6388 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.7337 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 36.4537 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.6413 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -67.4692 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 91.4359 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) -65.8957 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) 93.0093 -DE/DX = 0.0 ! ! D9 D(16,1,4,5) -91.8231 -DE/DX = 0.0 ! ! D10 D(16,1,4,6) 67.0819 -DE/DX = 0.0 ! ! D11 D(4,1,13,12) 53.8827 -DE/DX = 0.0 ! ! D12 D(1,4,5,7) 177.6391 -DE/DX = 0.0 ! ! D13 D(1,4,5,8) -36.4538 -DE/DX = 0.0 ! ! D14 D(1,4,5,9) 67.4693 -DE/DX = 0.0 ! ! D15 D(1,4,5,10) 65.8959 -DE/DX = 0.0 ! ! D16 D(1,4,5,11) 91.8232 -DE/DX = 0.0 ! ! D17 D(6,4,5,7) 18.734 -DE/DX = 0.0 ! ! D18 D(6,4,5,8) 164.6412 -DE/DX = 0.0 ! ! D19 D(6,4,5,9) -91.4357 -DE/DX = 0.0 ! ! D20 D(6,4,5,10) -93.0091 -DE/DX = 0.0 ! ! D21 D(6,4,5,11) -67.0818 -DE/DX = 0.0 ! ! D22 D(4,5,9,12) -53.8829 -DE/DX = 0.0 ! ! D23 D(5,9,12,13) 67.4693 -DE/DX = 0.0 ! ! D24 D(5,9,12,14) -91.4357 -DE/DX = 0.0 ! ! D25 D(7,9,12,13) 65.8959 -DE/DX = 0.0 ! ! D26 D(7,9,12,14) -93.0091 -DE/DX = 0.0 ! ! D27 D(8,9,12,13) 91.8232 -DE/DX = 0.0 ! ! D28 D(8,9,12,14) -67.0818 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 177.6389 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 18.7339 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) -36.4537 -DE/DX = 0.0 ! ! D32 D(11,9,12,14) 164.6413 -DE/DX = 0.0 ! ! D33 D(9,12,13,1) -67.4692 -DE/DX = 0.0 ! ! D34 D(9,12,13,2) -65.8958 -DE/DX = 0.0 ! ! D35 D(9,12,13,3) -91.8232 -DE/DX = 0.0 ! ! D36 D(9,12,13,15) -177.6387 -DE/DX = 0.0 ! ! D37 D(9,12,13,16) 36.4538 -DE/DX = 0.0 ! ! D38 D(14,12,13,1) 91.4358 -DE/DX = 0.0 ! ! D39 D(14,12,13,2) 93.0092 -DE/DX = 0.0 ! ! D40 D(14,12,13,3) 67.0818 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -18.7337 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) -164.6412 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996492 -1.225981 -0.256284 2 1 0 1.333314 -2.152007 0.206704 3 1 0 0.836984 -1.309005 -1.329028 4 6 0 1.438305 0.001400 0.273517 5 6 0 0.994130 1.227898 -0.256353 6 1 0 1.834767 0.001810 1.289452 7 1 0 1.329173 2.154595 0.206580 8 1 0 0.834465 1.310554 -1.329102 9 6 0 -0.996441 1.225999 0.256305 10 1 0 -1.333263 2.152024 -0.206681 11 1 0 -0.836934 1.309022 1.329049 12 6 0 -1.438256 -0.001380 -0.273497 13 6 0 -0.994083 -1.227880 0.256373 14 1 0 -1.834716 -0.001789 -1.289432 15 1 0 -1.329122 -2.154578 -0.206563 16 1 0 -0.834418 -1.310537 1.329122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088729 0.000000 3 H 1.087711 1.820843 0.000000 4 C 1.407960 2.157000 2.155667 0.000000 5 C 2.453880 3.428297 2.758841 1.407960 0.000000 6 H 2.144638 2.462260 3.093581 1.090553 2.144638 7 H 3.428296 4.306604 3.820585 2.156998 1.088728 8 H 2.758840 3.820586 2.619560 2.155665 1.087711 9 C 3.201052 4.103796 3.507274 2.725422 2.055528 10 H 4.103796 5.079981 4.236550 3.540814 2.504643 11 H 3.507274 4.236550 4.089186 2.828557 2.423402 12 C 2.725425 3.540817 2.828559 2.928111 2.725421 13 C 2.055532 2.504647 2.423404 2.725424 3.201051 14 H 3.252965 4.110750 2.974619 3.627049 3.252961 15 H 2.504645 2.694321 2.582042 3.540816 4.103794 16 H 2.423406 2.582046 3.139961 2.828561 3.507274 6 7 8 9 10 6 H 0.000000 7 H 2.462259 0.000000 8 H 3.093580 1.820841 0.000000 9 C 3.252963 2.504645 2.423402 0.000000 10 H 4.110748 2.694319 2.582042 1.088728 0.000000 11 H 2.974618 2.582043 3.139959 1.087711 1.820841 12 C 3.627050 3.540814 2.828557 1.407959 2.156998 13 C 3.252965 4.103796 3.507273 2.453880 3.428296 14 H 4.485059 4.110747 2.974617 2.144638 2.462259 15 H 4.110750 5.079980 4.236548 3.428297 4.306604 16 H 2.974622 4.236552 4.089186 2.758841 3.820585 11 12 13 14 15 11 H 0.000000 12 C 2.155666 0.000000 13 C 2.758840 1.407960 0.000000 14 H 3.093580 1.090553 2.144638 0.000000 15 H 3.820586 2.157000 1.088729 2.462260 0.000000 16 H 2.619560 2.155666 1.087711 3.093580 1.820842 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 0.995360 -1.226936 -0.256075 2 1 0 1.331177 -2.153296 0.206973 3 1 0 0.836046 -1.309777 -1.328862 4 6 0 1.438212 0.000007 0.273873 5 6 0 0.995345 1.226944 -0.256075 6 1 0 1.834414 0.000010 1.289909 7 1 0 1.331156 2.153308 0.206970 8 1 0 0.836032 1.309783 -1.328862 9 6 0 -0.995358 1.226935 0.256075 10 1 0 -1.331175 2.153296 -0.206971 11 1 0 -0.836045 1.309776 1.328862 12 6 0 -1.438211 -0.000006 -0.273873 13 6 0 -0.995348 -1.226945 0.256075 14 1 0 -1.834413 -0.000007 -1.289910 15 1 0 -1.331155 -2.153309 -0.206973 16 1 0 -0.836035 -1.309784 1.328862 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4550457 3.9014950 2.3858082 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19260 -10.19259 -10.19259 -10.19257 -10.18016 Alpha occ. eigenvalues -- -10.18016 -0.81550 -0.76405 -0.70605 -0.64512 Alpha occ. eigenvalues -- -0.56521 -0.55262 -0.48094 -0.46328 -0.44342 Alpha occ. eigenvalues -- -0.41734 -0.38317 -0.36797 -0.36660 -0.36385 Alpha occ. eigenvalues -- -0.34549 -0.25980 -0.21249 Alpha virt. eigenvalues -- -0.02049 0.01445 0.01648 0.01993 0.02162 Alpha virt. eigenvalues -- 0.03411 0.04765 0.06459 0.06751 0.07249 Alpha virt. eigenvalues -- 0.08139 0.08419 0.09622 0.09917 0.10470 Alpha virt. eigenvalues -- 0.10531 0.11241 0.11553 0.15110 0.15182 Alpha virt. eigenvalues -- 0.16155 0.16178 0.16226 0.18753 0.19426 Alpha virt. eigenvalues -- 0.19682 0.20709 0.22008 0.25340 0.27845 Alpha virt. eigenvalues -- 0.28038 0.30107 0.32190 0.32250 0.32266 Alpha virt. eigenvalues -- 0.33020 0.33957 0.38115 0.38170 0.38552 Alpha virt. eigenvalues -- 0.41262 0.62943 0.63539 0.63643 0.65011 Alpha virt. eigenvalues -- 0.68769 0.72871 0.73546 0.74357 0.75337 Alpha virt. eigenvalues -- 0.79626 0.82248 0.83359 0.85368 0.85948 Alpha virt. eigenvalues -- 0.90037 0.90392 0.94624 0.96018 0.99680 Alpha virt. eigenvalues -- 1.06088 1.08395 1.09150 1.12783 1.15830 Alpha virt. eigenvalues -- 1.18824 1.19226 1.21067 1.23770 1.28360 Alpha virt. eigenvalues -- 1.29452 1.29552 1.42306 1.54231 1.86617 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.125938 0.360638 0.390956 0.211210 -0.449614 -0.038683 2 H 0.360638 0.532922 -0.034319 -0.039894 0.025117 -0.005640 3 H 0.390956 -0.034319 0.534228 -0.073416 0.024074 0.004251 4 C 0.211210 -0.039894 -0.073416 5.450858 0.211205 0.367670 5 C -0.449614 0.025117 0.024074 0.211205 6.125948 -0.038683 6 H -0.038683 -0.005640 0.004251 0.367670 -0.038683 0.549733 7 H 0.025117 -0.000189 -0.000045 -0.039894 0.360638 -0.005640 8 H 0.024074 -0.000045 0.002582 -0.073416 0.390956 0.004251 9 C -0.293543 0.014853 0.009214 -0.183911 0.448132 0.004203 10 H 0.014853 -0.000003 -0.000034 0.000419 -0.038431 -0.000028 11 H 0.009214 -0.000034 -0.000042 -0.016187 -0.038305 0.000533 12 C -0.183907 0.000419 -0.016187 0.174702 -0.183911 -0.007387 13 C 0.448130 -0.038431 -0.038305 -0.183907 -0.293544 0.004203 14 H 0.004203 -0.000028 0.000533 -0.007387 0.004203 0.000010 15 H -0.038431 0.000092 -0.001629 0.000419 0.014853 -0.000028 16 H -0.038305 -0.001629 0.001664 -0.016188 0.009214 0.000533 7 8 9 10 11 12 1 C 0.025117 0.024074 -0.293543 0.014853 0.009214 -0.183907 2 H -0.000189 -0.000045 0.014853 -0.000003 -0.000034 0.000419 3 H -0.000045 0.002582 0.009214 -0.000034 -0.000042 -0.016187 4 C -0.039894 -0.073416 -0.183911 0.000419 -0.016187 0.174702 5 C 0.360638 0.390956 0.448132 -0.038431 -0.038305 -0.183911 6 H -0.005640 0.004251 0.004203 -0.000028 0.000533 -0.007387 7 H 0.532922 -0.034319 -0.038431 0.000092 -0.001629 0.000419 8 H -0.034319 0.534228 -0.038305 -0.001629 0.001664 -0.016187 9 C -0.038431 -0.038305 6.125948 0.360638 0.390956 0.211205 10 H 0.000092 -0.001629 0.360638 0.532922 -0.034319 -0.039894 11 H -0.001629 0.001664 0.390956 -0.034319 0.534228 -0.073416 12 C 0.000419 -0.016187 0.211205 -0.039894 -0.073416 5.450858 13 C 0.014853 0.009214 -0.449616 0.025117 0.024074 0.211210 14 H -0.000028 0.000533 -0.038683 -0.005640 0.004251 0.367670 15 H -0.000003 -0.000034 0.025117 -0.000189 -0.000045 -0.039894 16 H -0.000034 -0.000042 0.024074 -0.000045 0.002582 -0.073416 13 14 15 16 1 C 0.448130 0.004203 -0.038431 -0.038305 2 H -0.038431 -0.000028 0.000092 -0.001629 3 H -0.038305 0.000533 -0.001629 0.001664 4 C -0.183907 -0.007387 0.000419 -0.016188 5 C -0.293544 0.004203 0.014853 0.009214 6 H 0.004203 0.000010 -0.000028 0.000533 7 H 0.014853 -0.000028 -0.000003 -0.000034 8 H 0.009214 0.000533 -0.000034 -0.000042 9 C -0.449616 -0.038683 0.025117 0.024074 10 H 0.025117 -0.005640 -0.000189 -0.000045 11 H 0.024074 0.004251 -0.000045 0.002582 12 C 0.211210 0.367670 -0.039894 -0.073416 13 C 6.125941 -0.038683 0.360638 0.390956 14 H -0.038683 0.549733 -0.005640 0.004251 15 H 0.360638 -0.005640 0.532922 -0.034319 16 H 0.390956 0.004251 -0.034319 0.534228 Mulliken atomic charges: 1 1 C -0.571851 2 H 0.186169 3 H 0.196474 4 C 0.217717 5 C -0.571853 6 H 0.160701 7 H 0.186169 8 H 0.196474 9 C -0.571852 10 H 0.186169 11 H 0.196474 12 C 0.217717 13 C -0.571852 14 H 0.160701 15 H 0.186169 16 H 0.196474 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.189208 4 C 0.378418 5 C -0.189210 9 C -0.189209 12 C 0.378418 13 C -0.189209 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.8467 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= -45.5591 YY= -36.3735 ZZ= -37.3138 XY= 0.0000 XZ= 2.1941 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8103 YY= 3.3753 ZZ= 2.4350 XY= 0.0000 XZ= 2.1941 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= -449.0087 YYYY= -335.7889 ZZZZ= -99.6936 XXXY= -0.0003 XXXZ= 14.9135 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 3.1584 ZZZY= 0.0000 XXYY= -122.9212 XXZZ= -81.4022 YYZZ= -74.8313 XXYZ= 0.0000 YYXZ= 4.7621 ZZXY= 0.0000 N-N= 2.282562399306D+02 E-N=-9.989265225068D+02 KE= 2.330067004302D+02 1|1|UNPC-CHWS-276|FTS|RB3LYP|6-31+G|C6H10|LKB110|05-Feb-2013|0||# opt= (calcfc,ts,modredundant,noeigen) freq b3lyp/6-31+g geom=connectivity|| Chair_TS_opt_631G||0,1|C,0.9964924121,-1.2259809354,-0.2562839134|H,1. 333314188,-2.1520066409,0.2067038938|H,0.8369842914,-1.3090046203,-1.3 290279827|C,1.438305469,0.0014003817,0.2735170209|C,0.9941304688,1.227 8980312,-0.2563528331|H,1.8347665216,0.0018101478,1.2894518551|H,1.329 1729477,2.1545954471,0.2065804929|H,0.8344647967,1.310553958,-1.329101 6359|C,-0.9964410138,1.2259986925,0.2563048836|H,-1.3332627865,2.15202 44772,-0.2066812483|H,-0.8369339535,1.3090221608,1.329048745|C,-1.4382 557176,-0.0013802568,-0.2734965741|C,-0.9940831637,-1.2278798952,0.256 3731872|H,-1.8347157061,-0.001789413,-1.2894318093|H,-1.3291222914,-2. 1545776969,-0.2065633655|H,-0.8344184627,-1.310536838,1.3291222838||Ve rsion=EM64W-G09RevC.01|State=1-A|HF=-234.5159569|RMSD=5.366e-009|RMSF= 1.471e-005|Dipole=0.0000008,0.0000011,0.|Quadrupole=-4.3189907,2.50945 8,1.8095326,-0.006521,1.632847,0.0015505|PG=C01 [X(C6H10)]||@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 6 minutes 1.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 14:31:03 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G 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=10,11=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: \\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\Chair TS\CHAIR_TS_DERIVATIVE_MONDAY.chk ----------------- Chair_TS_opt_631G ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9964924121,-1.2259809354,-0.2562839134 H,0,1.333314188,-2.1520066409,0.2067038938 H,0,0.8369842914,-1.3090046203,-1.3290279827 C,0,1.438305469,0.0014003817,0.2735170209 C,0,0.9941304688,1.2278980312,-0.2563528331 H,0,1.8347665216,0.0018101478,1.2894518551 H,0,1.3291729477,2.1545954471,0.2065804929 H,0,0.8344647967,1.310553958,-1.3291016359 C,0,-0.9964410138,1.2259986925,0.2563048836 H,0,-1.3332627865,2.1520244772,-0.2066812483 H,0,-0.8369339535,1.3090221608,1.329048745 C,0,-1.4382557176,-0.0013802568,-0.2734965741 C,0,-0.9940831637,-1.2278798952,0.2563731872 H,0,-1.8347157061,-0.001789413,-1.2894318093 H,0,-1.3291222914,-2.1545776969,-0.2065633655 H,0,-0.8344184627,-1.310536838,1.3291222838 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0877 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.408 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0555 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.5046 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.4234 calculate D2E/DX2 analytically ! ! R7 R(2,13) 2.5046 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.4234 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.408 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0906 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(5,9) 2.0555 calculate D2E/DX2 analytically ! ! R14 R(5,10) 2.5046 calculate D2E/DX2 analytically ! ! R15 R(5,11) 2.4234 calculate D2E/DX2 analytically ! ! R16 R(7,9) 2.5046 calculate D2E/DX2 analytically ! ! R17 R(8,9) 2.4234 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0887 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0877 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.408 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.408 calculate D2E/DX2 analytically ! ! R22 R(12,14) 1.0906 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.0887 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0877 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.5688 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.9711 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 87.9066 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 85.7477 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 118.9252 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 81.6694 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 122.1236 calculate D2E/DX2 analytically ! ! A8 A(4,1,13) 102.1714 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 127.3798 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 91.2218 calculate D2E/DX2 analytically ! ! A11 A(15,1,16) 43.3286 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 121.2507 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 117.7069 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 117.707 calculate D2E/DX2 analytically ! ! A15 A(4,5,7) 118.9711 calculate D2E/DX2 analytically ! ! A16 A(4,5,8) 118.9252 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 102.1716 calculate D2E/DX2 analytically ! ! A18 A(4,5,10) 127.3799 calculate D2E/DX2 analytically ! ! A19 A(4,5,11) 91.2218 calculate D2E/DX2 analytically ! ! A20 A(7,5,8) 113.5687 calculate D2E/DX2 analytically ! ! A21 A(7,5,10) 87.9067 calculate D2E/DX2 analytically ! ! A22 A(7,5,11) 85.7479 calculate D2E/DX2 analytically ! ! A23 A(8,5,10) 81.6696 calculate D2E/DX2 analytically ! ! A24 A(8,5,11) 122.1238 calculate D2E/DX2 analytically ! ! A25 A(10,5,11) 43.3286 calculate D2E/DX2 analytically ! ! A26 A(5,9,12) 102.1715 calculate D2E/DX2 analytically ! ! A27 A(7,9,8) 43.3286 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 87.9066 calculate D2E/DX2 analytically ! ! A29 A(7,9,11) 81.6696 calculate D2E/DX2 analytically ! ! A30 A(7,9,12) 127.3798 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 85.7478 calculate D2E/DX2 analytically ! ! A32 A(8,9,11) 122.1238 calculate D2E/DX2 analytically ! ! A33 A(8,9,12) 91.2218 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 113.5687 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 118.9711 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 118.9253 calculate D2E/DX2 analytically ! ! A37 A(9,12,13) 121.2507 calculate D2E/DX2 analytically ! ! A38 A(9,12,14) 117.7069 calculate D2E/DX2 analytically ! ! A39 A(13,12,14) 117.7069 calculate D2E/DX2 analytically ! ! A40 A(1,13,12) 102.1715 calculate D2E/DX2 analytically ! ! A41 A(2,13,3) 43.3286 calculate D2E/DX2 analytically ! ! A42 A(2,13,12) 127.3798 calculate D2E/DX2 analytically ! ! A43 A(2,13,15) 87.9066 calculate D2E/DX2 analytically ! ! A44 A(2,13,16) 81.6696 calculate D2E/DX2 analytically ! ! A45 A(3,13,12) 91.2218 calculate D2E/DX2 analytically ! ! A46 A(3,13,15) 85.7476 calculate D2E/DX2 analytically ! ! A47 A(3,13,16) 122.1238 calculate D2E/DX2 analytically ! ! A48 A(12,13,15) 118.9712 calculate D2E/DX2 analytically ! ! A49 A(12,13,16) 118.9252 calculate D2E/DX2 analytically ! ! A50 A(15,13,16) 113.5688 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.6388 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -18.7337 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 36.4537 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -164.6413 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) -67.4692 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) 91.4359 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,5) -65.8957 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,6) 93.0093 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,5) -91.8231 calculate D2E/DX2 analytically ! ! D10 D(16,1,4,6) 67.0819 calculate D2E/DX2 analytically ! ! D11 D(4,1,13,12) 53.8827 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,7) 177.6391 calculate D2E/DX2 analytically ! ! D13 D(1,4,5,8) -36.4538 calculate D2E/DX2 analytically ! ! D14 D(1,4,5,9) 67.4693 calculate D2E/DX2 analytically ! ! D15 D(1,4,5,10) 65.8959 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,11) 91.8232 calculate D2E/DX2 analytically ! ! D17 D(6,4,5,7) 18.734 calculate D2E/DX2 analytically ! ! D18 D(6,4,5,8) 164.6412 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,9) -91.4357 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,10) -93.0091 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,11) -67.0818 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,12) -53.8829 calculate D2E/DX2 analytically ! ! D23 D(5,9,12,13) 67.4693 calculate D2E/DX2 analytically ! ! D24 D(5,9,12,14) -91.4357 calculate D2E/DX2 analytically ! ! D25 D(7,9,12,13) 65.8959 calculate D2E/DX2 analytically ! ! D26 D(7,9,12,14) -93.0091 calculate D2E/DX2 analytically ! ! D27 D(8,9,12,13) 91.8232 calculate D2E/DX2 analytically ! ! D28 D(8,9,12,14) -67.0818 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 177.6389 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 18.7339 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,13) -36.4537 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,14) 164.6413 calculate D2E/DX2 analytically ! ! D33 D(9,12,13,1) -67.4692 calculate D2E/DX2 analytically ! ! D34 D(9,12,13,2) -65.8958 calculate D2E/DX2 analytically ! ! D35 D(9,12,13,3) -91.8232 calculate D2E/DX2 analytically ! ! D36 D(9,12,13,15) -177.6387 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,16) 36.4538 calculate D2E/DX2 analytically ! ! D38 D(14,12,13,1) 91.4358 calculate D2E/DX2 analytically ! ! D39 D(14,12,13,2) 93.0092 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,3) 67.0818 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) -18.7337 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) -164.6412 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996492 -1.225981 -0.256284 2 1 0 1.333314 -2.152007 0.206704 3 1 0 0.836984 -1.309005 -1.329028 4 6 0 1.438305 0.001400 0.273517 5 6 0 0.994130 1.227898 -0.256353 6 1 0 1.834767 0.001810 1.289452 7 1 0 1.329173 2.154595 0.206580 8 1 0 0.834465 1.310554 -1.329102 9 6 0 -0.996441 1.225999 0.256305 10 1 0 -1.333263 2.152024 -0.206681 11 1 0 -0.836934 1.309022 1.329049 12 6 0 -1.438256 -0.001380 -0.273497 13 6 0 -0.994083 -1.227880 0.256373 14 1 0 -1.834716 -0.001789 -1.289432 15 1 0 -1.329122 -2.154578 -0.206563 16 1 0 -0.834418 -1.310537 1.329122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088729 0.000000 3 H 1.087711 1.820843 0.000000 4 C 1.407960 2.157000 2.155667 0.000000 5 C 2.453880 3.428297 2.758841 1.407960 0.000000 6 H 2.144638 2.462260 3.093581 1.090553 2.144638 7 H 3.428296 4.306604 3.820585 2.156998 1.088728 8 H 2.758840 3.820586 2.619560 2.155665 1.087711 9 C 3.201052 4.103796 3.507274 2.725422 2.055528 10 H 4.103796 5.079981 4.236550 3.540814 2.504643 11 H 3.507274 4.236550 4.089186 2.828557 2.423402 12 C 2.725425 3.540817 2.828559 2.928111 2.725421 13 C 2.055532 2.504647 2.423404 2.725424 3.201051 14 H 3.252965 4.110750 2.974619 3.627049 3.252961 15 H 2.504645 2.694321 2.582042 3.540816 4.103794 16 H 2.423406 2.582046 3.139961 2.828561 3.507274 6 7 8 9 10 6 H 0.000000 7 H 2.462259 0.000000 8 H 3.093580 1.820841 0.000000 9 C 3.252963 2.504645 2.423402 0.000000 10 H 4.110748 2.694319 2.582042 1.088728 0.000000 11 H 2.974618 2.582043 3.139959 1.087711 1.820841 12 C 3.627050 3.540814 2.828557 1.407959 2.156998 13 C 3.252965 4.103796 3.507273 2.453880 3.428296 14 H 4.485059 4.110747 2.974617 2.144638 2.462259 15 H 4.110750 5.079980 4.236548 3.428297 4.306604 16 H 2.974622 4.236552 4.089186 2.758841 3.820585 11 12 13 14 15 11 H 0.000000 12 C 2.155666 0.000000 13 C 2.758840 1.407960 0.000000 14 H 3.093580 1.090553 2.144638 0.000000 15 H 3.820586 2.157000 1.088729 2.462260 0.000000 16 H 2.619560 2.155666 1.087711 3.093580 1.820842 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 0.995360 -1.226936 -0.256075 2 1 0 1.331177 -2.153296 0.206973 3 1 0 0.836046 -1.309777 -1.328862 4 6 0 1.438212 0.000007 0.273873 5 6 0 0.995345 1.226944 -0.256075 6 1 0 1.834414 0.000010 1.289909 7 1 0 1.331156 2.153308 0.206970 8 1 0 0.836032 1.309783 -1.328862 9 6 0 -0.995358 1.226935 0.256075 10 1 0 -1.331175 2.153296 -0.206971 11 1 0 -0.836045 1.309776 1.328862 12 6 0 -1.438211 -0.000006 -0.273873 13 6 0 -0.995348 -1.226945 0.256075 14 1 0 -1.834413 -0.000007 -1.289910 15 1 0 -1.331155 -2.153309 -0.206973 16 1 0 -0.836035 -1.309784 1.328862 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4550457 3.9014950 2.3858082 Standard basis: 6-31+G (6D, 7F) There are 98 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. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2562399306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\Chair TS\CHAIR_TS_DERIVATIVE_MONDAY.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) 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=12872266. SCF Done: E(RB3LYP) = -234.515956915 A.U. after 1 cycles Convg = 0.2981D-08 -V/T = 2.0065 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 98 NOA= 23 NOB= 23 NVA= 75 NVB= 75 **** Warning!!: The largest alpha MO coefficient is 0.34834654D+02 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=12573152. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.38D-15 1.96D-09 XBig12= 1.36D+02 6.69D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.38D-15 1.96D-09 XBig12= 2.11D+01 1.97D+00. 48 vectors produced by pass 2 Test12= 3.38D-15 1.96D-09 XBig12= 7.55D-02 8.47D-02. 48 vectors produced by pass 3 Test12= 3.38D-15 1.96D-09 XBig12= 9.92D-05 3.43D-03. 48 vectors produced by pass 4 Test12= 3.38D-15 1.96D-09 XBig12= 6.75D-08 6.95D-05. 19 vectors produced by pass 5 Test12= 3.38D-15 1.96D-09 XBig12= 4.29D-11 1.47D-06. 4 vectors produced by pass 6 Test12= 3.38D-15 1.96D-09 XBig12= 4.45D-14 7.16D-08. 2 vectors produced by pass 7 Test12= 3.38D-15 1.96D-09 XBig12= 1.74D-16 2.82D-09. 1 vectors produced by pass 8 Test12= 3.38D-15 1.96D-09 XBig12= 6.49D-17 2.01D-09. Inverted reduced A of dimension 266 with in-core refinement. Isotropic polarizability for W= 0.000000 79.78 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19260 -10.19259 -10.19259 -10.19257 -10.18016 Alpha occ. eigenvalues -- -10.18016 -0.81550 -0.76405 -0.70605 -0.64512 Alpha occ. eigenvalues -- -0.56521 -0.55262 -0.48094 -0.46328 -0.44342 Alpha occ. eigenvalues -- -0.41734 -0.38317 -0.36797 -0.36660 -0.36385 Alpha occ. eigenvalues -- -0.34549 -0.25980 -0.21249 Alpha virt. eigenvalues -- -0.02049 0.01445 0.01648 0.01993 0.02162 Alpha virt. eigenvalues -- 0.03411 0.04765 0.06459 0.06751 0.07249 Alpha virt. eigenvalues -- 0.08139 0.08419 0.09622 0.09917 0.10470 Alpha virt. eigenvalues -- 0.10531 0.11241 0.11553 0.15110 0.15182 Alpha virt. eigenvalues -- 0.16155 0.16178 0.16226 0.18753 0.19426 Alpha virt. eigenvalues -- 0.19682 0.20709 0.22008 0.25340 0.27845 Alpha virt. eigenvalues -- 0.28038 0.30107 0.32190 0.32250 0.32266 Alpha virt. eigenvalues -- 0.33020 0.33957 0.38115 0.38170 0.38552 Alpha virt. eigenvalues -- 0.41262 0.62943 0.63539 0.63643 0.65011 Alpha virt. eigenvalues -- 0.68769 0.72871 0.73546 0.74357 0.75337 Alpha virt. eigenvalues -- 0.79626 0.82248 0.83359 0.85368 0.85948 Alpha virt. eigenvalues -- 0.90037 0.90392 0.94624 0.96018 0.99680 Alpha virt. eigenvalues -- 1.06088 1.08395 1.09150 1.12783 1.15830 Alpha virt. eigenvalues -- 1.18824 1.19226 1.21067 1.23770 1.28360 Alpha virt. eigenvalues -- 1.29452 1.29552 1.42306 1.54231 1.86617 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.125938 0.360638 0.390956 0.211210 -0.449614 -0.038683 2 H 0.360638 0.532922 -0.034319 -0.039894 0.025117 -0.005640 3 H 0.390956 -0.034319 0.534228 -0.073416 0.024074 0.004251 4 C 0.211210 -0.039894 -0.073416 5.450858 0.211205 0.367670 5 C -0.449614 0.025117 0.024074 0.211205 6.125949 -0.038683 6 H -0.038683 -0.005640 0.004251 0.367670 -0.038683 0.549733 7 H 0.025117 -0.000189 -0.000045 -0.039894 0.360638 -0.005640 8 H 0.024074 -0.000045 0.002582 -0.073416 0.390956 0.004251 9 C -0.293543 0.014853 0.009214 -0.183911 0.448132 0.004203 10 H 0.014853 -0.000003 -0.000034 0.000419 -0.038431 -0.000028 11 H 0.009214 -0.000034 -0.000042 -0.016187 -0.038305 0.000533 12 C -0.183907 0.000419 -0.016187 0.174702 -0.183911 -0.007387 13 C 0.448130 -0.038431 -0.038305 -0.183907 -0.293544 0.004203 14 H 0.004203 -0.000028 0.000533 -0.007387 0.004203 0.000010 15 H -0.038431 0.000092 -0.001629 0.000419 0.014853 -0.000028 16 H -0.038305 -0.001629 0.001664 -0.016188 0.009214 0.000533 7 8 9 10 11 12 1 C 0.025117 0.024074 -0.293543 0.014853 0.009214 -0.183907 2 H -0.000189 -0.000045 0.014853 -0.000003 -0.000034 0.000419 3 H -0.000045 0.002582 0.009214 -0.000034 -0.000042 -0.016187 4 C -0.039894 -0.073416 -0.183911 0.000419 -0.016187 0.174702 5 C 0.360638 0.390956 0.448132 -0.038431 -0.038305 -0.183911 6 H -0.005640 0.004251 0.004203 -0.000028 0.000533 -0.007387 7 H 0.532922 -0.034319 -0.038431 0.000092 -0.001629 0.000419 8 H -0.034319 0.534228 -0.038305 -0.001629 0.001664 -0.016187 9 C -0.038431 -0.038305 6.125948 0.360638 0.390956 0.211205 10 H 0.000092 -0.001629 0.360638 0.532922 -0.034319 -0.039894 11 H -0.001629 0.001664 0.390956 -0.034319 0.534228 -0.073416 12 C 0.000419 -0.016187 0.211205 -0.039894 -0.073416 5.450858 13 C 0.014853 0.009214 -0.449615 0.025117 0.024074 0.211210 14 H -0.000028 0.000533 -0.038683 -0.005640 0.004251 0.367670 15 H -0.000003 -0.000034 0.025117 -0.000189 -0.000045 -0.039894 16 H -0.000034 -0.000042 0.024074 -0.000045 0.002582 -0.073416 13 14 15 16 1 C 0.448130 0.004203 -0.038431 -0.038305 2 H -0.038431 -0.000028 0.000092 -0.001629 3 H -0.038305 0.000533 -0.001629 0.001664 4 C -0.183907 -0.007387 0.000419 -0.016188 5 C -0.293544 0.004203 0.014853 0.009214 6 H 0.004203 0.000010 -0.000028 0.000533 7 H 0.014853 -0.000028 -0.000003 -0.000034 8 H 0.009214 0.000533 -0.000034 -0.000042 9 C -0.449615 -0.038683 0.025117 0.024074 10 H 0.025117 -0.005640 -0.000189 -0.000045 11 H 0.024074 0.004251 -0.000045 0.002582 12 C 0.211210 0.367670 -0.039894 -0.073416 13 C 6.125941 -0.038683 0.360638 0.390956 14 H -0.038683 0.549733 -0.005640 0.004251 15 H 0.360638 -0.005640 0.532922 -0.034319 16 H 0.390956 0.004251 -0.034319 0.534228 Mulliken atomic charges: 1 1 C -0.571851 2 H 0.186169 3 H 0.196474 4 C 0.217717 5 C -0.571853 6 H 0.160701 7 H 0.186169 8 H 0.196474 9 C -0.571852 10 H 0.186169 11 H 0.196474 12 C 0.217717 13 C -0.571852 14 H 0.160701 15 H 0.186169 16 H 0.196474 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.189208 4 C 0.378418 5 C -0.189210 9 C -0.189209 12 C 0.378418 13 C -0.189209 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.092664 2 H 0.009144 3 H -0.014022 4 C -0.198204 5 C 0.092664 6 H 0.022632 7 H 0.009144 8 H -0.014023 9 C 0.092665 10 H 0.009144 11 H -0.014022 12 C -0.198204 13 C 0.092664 14 H 0.022632 15 H 0.009144 16 H -0.014022 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.087786 2 H 0.000000 3 H 0.000000 4 C -0.175572 5 C 0.087786 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.087786 10 H 0.000000 11 H 0.000000 12 C -0.175572 13 C 0.087786 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8467 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= -45.5591 YY= -36.3735 ZZ= -37.3138 XY= 0.0000 XZ= 2.1941 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8103 YY= 3.3753 ZZ= 2.4350 XY= 0.0000 XZ= 2.1941 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= -449.0087 YYYY= -335.7889 ZZZZ= -99.6936 XXXY= -0.0003 XXXZ= 14.9135 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 3.1584 ZZZY= 0.0000 XXYY= -122.9212 XXZZ= -81.4022 YYZZ= -74.8313 XXYZ= 0.0000 YYXZ= 4.7621 ZZXY= 0.0000 N-N= 2.282562399306D+02 E-N=-9.989265226468D+02 KE= 2.330067004642D+02 Exact polarizability: 94.060 0.000 85.591 1.747 0.000 59.682 Approx polarizability: 149.590 0.000 132.539 8.051 0.000 85.474 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 --- -555.7364 -0.0008 -0.0007 -0.0004 18.3528 20.8306 Low frequencies --- 36.3822 189.6868 240.2280 ****** 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 -- -555.7364 189.6868 240.2085 Red. masses -- 10.3234 2.2047 8.0374 Frc consts -- 1.8785 0.0467 0.2732 IR Inten -- 0.7717 0.9355 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.03 -0.08 0.04 -0.03 0.15 0.38 0.00 -0.08 2 1 0.16 -0.02 -0.01 0.01 0.05 0.33 0.24 -0.02 -0.03 3 1 -0.11 0.03 0.02 0.16 -0.20 0.15 0.14 0.03 -0.03 4 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.15 0.00 0.00 5 6 -0.45 0.03 0.08 -0.04 -0.03 -0.15 0.38 0.00 -0.08 6 1 0.00 -0.01 0.00 0.00 0.21 0.00 0.15 0.00 0.00 7 1 -0.16 -0.02 0.01 -0.01 0.05 -0.33 0.24 0.02 -0.03 8 1 0.11 0.03 -0.02 -0.16 -0.20 -0.15 0.14 -0.03 -0.03 9 6 0.45 0.03 -0.08 0.04 -0.03 0.15 -0.38 0.00 0.08 10 1 0.16 -0.02 -0.01 0.01 0.05 0.33 -0.24 0.02 0.03 11 1 -0.11 0.03 0.02 0.16 -0.20 0.15 -0.14 -0.03 0.03 12 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.15 0.00 0.00 13 6 -0.45 0.03 0.08 -0.04 -0.03 -0.15 -0.38 0.00 0.08 14 1 0.00 -0.01 0.00 0.00 0.21 0.00 -0.15 0.00 0.00 15 1 -0.16 -0.02 0.01 -0.01 0.05 -0.33 -0.24 -0.02 0.03 16 1 0.11 0.03 -0.02 -0.16 -0.20 -0.15 -0.14 0.03 0.03 4 5 6 A A A Frequencies -- 373.5827 378.6333 447.7935 Red. masses -- 4.3172 1.9468 1.8045 Frc consts -- 0.3550 0.1644 0.2132 IR Inten -- 0.0000 3.3079 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.17 0.04 0.05 0.05 -0.06 0.01 -0.08 0.07 2 1 -0.16 0.14 -0.05 -0.03 -0.02 -0.15 0.06 0.04 0.27 3 1 -0.26 0.23 0.04 0.19 0.23 -0.10 0.02 -0.34 0.09 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.03 0.00 -0.11 5 6 0.19 0.17 -0.04 0.05 -0.05 -0.06 0.01 0.08 0.07 6 1 0.00 0.10 0.00 -0.39 0.00 0.25 0.18 0.00 -0.17 7 1 0.16 0.14 0.05 -0.03 0.02 -0.15 0.06 -0.04 0.27 8 1 0.26 0.23 -0.04 0.19 -0.23 -0.10 0.02 0.34 0.09 9 6 0.19 -0.17 -0.04 0.05 0.05 -0.06 -0.01 0.08 -0.07 10 1 0.16 -0.14 0.05 -0.03 -0.02 -0.15 -0.06 -0.04 -0.27 11 1 0.26 -0.23 -0.04 0.19 0.23 -0.10 -0.02 0.34 -0.09 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 -0.03 0.00 0.11 13 6 -0.19 -0.17 0.04 0.05 -0.05 -0.06 -0.01 -0.08 -0.07 14 1 0.00 -0.10 0.00 -0.39 0.00 0.25 -0.18 0.00 0.17 15 1 -0.16 -0.14 -0.05 -0.03 0.02 -0.15 -0.06 0.04 -0.27 16 1 -0.26 -0.23 0.04 0.19 -0.23 -0.10 -0.02 -0.34 -0.09 7 8 9 A A A Frequencies -- 481.4122 502.5780 785.4283 Red. masses -- 1.5556 2.6319 1.3714 Frc consts -- 0.2124 0.3917 0.4985 IR Inten -- 0.6511 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.04 0.06 0.07 -0.01 0.03 -0.02 2 1 0.00 -0.03 -0.24 -0.04 -0.01 -0.07 -0.31 0.01 0.16 3 1 -0.19 0.28 0.00 -0.10 0.17 0.07 0.15 -0.06 -0.04 4 6 0.09 0.00 0.05 0.23 0.00 0.03 0.11 0.00 -0.05 5 6 -0.05 -0.07 0.00 -0.04 -0.06 0.07 -0.01 -0.03 -0.02 6 1 0.35 0.00 -0.06 0.56 0.00 -0.10 -0.40 0.00 0.15 7 1 0.00 0.03 -0.24 -0.04 0.01 -0.07 -0.31 -0.01 0.16 8 1 -0.19 -0.28 0.00 -0.10 -0.17 0.07 0.15 0.06 -0.04 9 6 -0.05 0.07 0.00 0.04 -0.06 -0.07 0.01 -0.03 0.02 10 1 0.00 -0.03 -0.24 0.04 0.01 0.07 0.31 -0.01 -0.16 11 1 -0.19 0.28 0.00 0.10 -0.17 -0.07 -0.15 0.06 0.04 12 6 0.09 0.00 0.05 -0.23 0.00 -0.03 -0.11 0.00 0.05 13 6 -0.05 -0.07 0.00 0.04 0.06 -0.07 0.01 0.03 0.02 14 1 0.35 0.00 -0.06 -0.56 0.00 0.10 0.40 0.00 -0.15 15 1 0.00 0.03 -0.24 0.04 -0.01 0.07 0.31 0.01 -0.16 16 1 -0.19 -0.28 0.00 0.10 0.17 -0.07 -0.15 -0.06 0.04 10 11 12 A A A Frequencies -- 803.5844 823.6308 877.7496 Red. masses -- 1.6325 1.1318 1.1023 Frc consts -- 0.6211 0.4524 0.5004 IR Inten -- 154.4866 0.0000 23.4351 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.00 0.02 -0.02 0.04 0.00 0.03 -0.01 2 1 0.37 0.03 -0.12 0.23 -0.09 -0.25 -0.43 -0.01 0.20 3 1 -0.14 0.03 0.03 -0.30 0.18 0.07 -0.09 -0.08 0.01 4 6 -0.15 0.00 0.02 0.00 -0.02 0.00 0.00 -0.04 0.00 5 6 0.04 0.03 0.00 -0.02 -0.02 -0.04 0.00 0.03 0.01 6 1 0.31 0.00 -0.17 0.00 0.05 0.00 0.00 -0.12 0.00 7 1 0.37 -0.03 -0.12 -0.23 -0.09 0.25 0.43 -0.01 -0.20 8 1 -0.14 -0.03 0.03 0.30 0.18 -0.07 0.09 -0.08 -0.01 9 6 0.04 -0.03 0.00 -0.02 0.02 -0.04 0.00 0.03 -0.01 10 1 0.37 0.03 -0.12 -0.23 0.09 0.25 -0.43 -0.01 0.20 11 1 -0.14 0.03 0.03 0.30 -0.18 -0.07 -0.09 -0.08 0.01 12 6 -0.15 0.00 0.02 0.00 0.02 0.00 0.00 -0.04 0.00 13 6 0.04 0.03 0.00 0.02 0.02 0.04 0.00 0.03 0.01 14 1 0.31 0.00 -0.17 0.00 -0.05 0.00 0.00 -0.12 0.00 15 1 0.37 -0.03 -0.12 0.23 0.09 -0.25 0.43 -0.01 -0.20 16 1 -0.14 -0.03 0.03 -0.30 -0.18 0.07 0.09 -0.08 -0.01 13 14 15 A A A Frequencies -- 937.0412 995.0441 995.8158 Red. masses -- 1.2768 1.5807 1.1694 Frc consts -- 0.6605 0.9221 0.6832 IR Inten -- 0.0437 0.0000 46.0690 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.08 0.03 0.08 -0.02 0.00 -0.03 0.02 2 1 -0.09 -0.15 -0.17 -0.28 0.11 0.24 0.17 -0.07 -0.16 3 1 -0.30 0.26 0.11 -0.11 -0.08 0.02 -0.24 0.06 0.05 4 6 0.00 -0.03 0.00 -0.10 0.00 0.01 0.04 0.00 -0.04 5 6 -0.01 0.00 -0.08 0.03 -0.08 -0.02 0.00 0.03 0.02 6 1 0.00 0.16 0.00 0.34 0.00 -0.17 -0.47 0.00 0.16 7 1 0.09 -0.15 0.17 -0.28 -0.11 0.24 0.17 0.07 -0.16 8 1 0.30 0.26 -0.11 -0.11 0.08 0.02 -0.24 -0.06 0.05 9 6 0.01 0.00 0.08 -0.03 -0.08 0.02 0.00 -0.03 0.02 10 1 -0.09 -0.15 -0.17 0.28 -0.11 -0.24 0.17 -0.07 -0.16 11 1 -0.30 0.26 0.11 0.11 0.08 -0.02 -0.24 0.06 0.05 12 6 0.00 -0.03 0.00 0.10 0.00 -0.01 0.04 0.00 -0.04 13 6 -0.01 0.00 -0.08 -0.03 0.08 0.02 0.00 0.03 0.02 14 1 0.00 0.16 0.00 -0.34 0.00 0.17 -0.47 0.00 0.16 15 1 0.09 -0.15 0.17 0.28 0.11 -0.24 0.17 0.07 -0.16 16 1 0.30 0.26 -0.11 0.11 -0.08 -0.02 -0.24 -0.06 0.05 16 17 18 A A A Frequencies -- 1002.6397 1024.6466 1045.6192 Red. masses -- 1.0649 1.0253 1.7131 Frc consts -- 0.6307 0.6342 1.1035 IR Inten -- 0.0000 0.5074 0.8066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.01 -0.02 0.00 -0.03 0.12 0.01 2 1 0.25 0.17 0.11 -0.19 -0.13 -0.08 0.32 0.30 0.13 3 1 -0.20 -0.26 0.02 0.36 0.20 -0.08 0.09 -0.05 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 5 6 0.01 0.01 0.03 -0.01 -0.02 0.00 -0.03 -0.12 0.01 6 1 0.00 -0.26 0.00 0.00 0.18 0.00 -0.18 0.00 0.02 7 1 -0.25 0.17 -0.11 0.19 -0.13 0.08 0.32 -0.30 0.13 8 1 0.20 -0.26 -0.02 -0.36 0.20 0.08 0.09 0.05 0.01 9 6 0.01 -0.01 0.03 0.01 -0.02 0.00 -0.03 0.12 0.01 10 1 -0.25 -0.17 -0.11 -0.19 -0.13 -0.08 0.32 0.30 0.13 11 1 0.20 0.26 -0.02 0.36 0.20 -0.08 0.09 -0.05 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 13 6 -0.01 -0.01 -0.03 -0.01 -0.02 0.00 -0.03 -0.12 0.01 14 1 0.00 0.26 0.00 0.00 0.18 0.00 -0.17 0.00 0.02 15 1 0.25 -0.17 0.11 0.19 -0.13 0.08 0.32 -0.30 0.13 16 1 -0.20 0.26 0.02 -0.36 0.20 0.08 0.09 0.05 0.01 19 20 21 A A A Frequencies -- 1051.9708 1101.3965 1114.6696 Red. masses -- 1.3490 1.1868 1.2365 Frc consts -- 0.8795 0.8482 0.9052 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.00 -0.02 -0.04 -0.04 0.07 0.02 -0.02 2 1 -0.33 -0.25 -0.08 -0.11 -0.07 -0.03 -0.33 -0.06 0.09 3 1 -0.24 0.04 0.03 0.40 0.00 -0.11 -0.34 -0.05 0.05 4 6 0.00 0.00 0.03 -0.01 0.00 0.04 0.00 0.02 0.00 5 6 0.02 0.08 0.00 -0.02 0.04 -0.04 -0.07 0.02 0.02 6 1 0.03 0.00 0.02 0.32 0.00 -0.09 0.00 -0.02 0.00 7 1 -0.33 0.25 -0.08 -0.11 0.07 -0.03 0.33 -0.06 -0.09 8 1 -0.24 -0.04 0.03 0.40 0.00 -0.11 0.34 -0.05 -0.05 9 6 -0.02 0.08 0.00 0.02 0.04 0.04 -0.07 -0.02 0.02 10 1 0.33 0.25 0.08 0.11 0.07 0.03 0.33 0.06 -0.09 11 1 0.24 -0.04 -0.03 -0.40 0.00 0.11 0.34 0.05 -0.05 12 6 0.00 0.00 -0.03 0.01 0.00 -0.04 0.00 -0.02 0.00 13 6 -0.02 -0.08 0.00 0.02 -0.04 0.04 0.07 -0.02 -0.02 14 1 -0.03 0.00 -0.02 -0.32 0.00 0.09 0.00 0.02 0.00 15 1 0.33 -0.25 0.08 0.11 -0.07 0.03 -0.33 0.06 0.09 16 1 0.24 0.04 -0.03 -0.40 0.00 0.11 -0.34 0.05 0.05 22 23 24 A A A Frequencies -- 1139.9028 1281.4262 1283.0705 Red. masses -- 1.4093 2.0062 1.4249 Frc consts -- 1.0789 1.9409 1.3821 IR Inten -- 4.5148 0.0000 0.1246 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 -0.03 -0.03 -0.02 -0.09 0.00 -0.05 -0.06 2 1 -0.20 0.07 0.16 0.10 0.08 0.05 -0.10 -0.08 -0.03 3 1 -0.39 -0.09 0.07 -0.17 -0.40 -0.03 -0.15 -0.20 -0.03 4 6 -0.03 0.00 0.01 0.07 0.00 0.15 0.00 0.09 0.00 5 6 0.07 -0.06 -0.03 -0.03 0.02 -0.09 0.00 -0.05 0.06 6 1 -0.04 0.00 0.00 0.05 0.00 0.17 0.00 0.57 0.00 7 1 -0.20 -0.07 0.16 0.10 -0.08 0.05 0.10 -0.08 0.03 8 1 -0.39 0.09 0.07 -0.17 0.40 -0.03 0.15 -0.20 0.03 9 6 0.07 0.06 -0.03 0.03 0.02 0.09 0.00 -0.05 -0.06 10 1 -0.20 0.07 0.16 -0.10 -0.08 -0.05 -0.10 -0.08 -0.03 11 1 -0.39 -0.09 0.07 0.17 0.40 0.03 -0.15 -0.20 -0.03 12 6 -0.03 0.00 0.01 -0.07 0.00 -0.15 0.00 0.09 0.00 13 6 0.07 -0.06 -0.03 0.03 -0.02 0.09 0.00 -0.05 0.06 14 1 -0.04 0.00 0.00 -0.05 0.00 -0.17 0.00 0.57 0.00 15 1 -0.20 -0.07 0.16 -0.10 0.08 -0.05 0.10 -0.08 0.03 16 1 -0.39 0.09 0.07 0.17 -0.40 0.03 0.15 -0.20 0.03 25 26 27 A A A Frequencies -- 1302.5304 1318.8718 1460.8527 Red. masses -- 2.0925 1.2840 1.3918 Frc consts -- 2.0916 1.3159 1.7500 IR Inten -- 2.0895 0.0000 3.4092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.08 -0.03 -0.04 -0.05 0.02 -0.01 0.02 2 1 0.19 0.07 0.00 0.04 -0.03 -0.05 -0.11 -0.20 -0.24 3 1 -0.11 -0.39 -0.05 -0.07 -0.19 -0.04 0.02 -0.18 0.02 4 6 0.08 0.00 0.15 0.00 0.06 0.00 0.00 0.12 0.00 5 6 -0.05 0.03 -0.08 0.03 -0.04 0.05 -0.02 -0.01 -0.02 6 1 0.05 0.00 0.18 0.00 0.63 0.00 0.00 -0.44 0.00 7 1 0.19 -0.07 0.00 -0.04 -0.03 0.05 0.11 -0.20 0.24 8 1 -0.11 0.39 -0.05 0.07 -0.19 0.04 -0.02 -0.18 -0.02 9 6 -0.05 -0.03 -0.08 0.03 0.04 0.05 0.02 -0.01 0.02 10 1 0.19 0.07 0.00 -0.04 0.03 0.05 -0.11 -0.20 -0.24 11 1 -0.11 -0.39 -0.05 0.07 0.19 0.04 0.02 -0.18 0.02 12 6 0.08 0.00 0.15 0.00 -0.06 0.00 0.00 0.12 0.00 13 6 -0.05 0.03 -0.08 -0.03 0.04 -0.05 -0.02 -0.01 -0.02 14 1 0.05 0.00 0.18 0.00 -0.63 0.00 0.00 -0.44 0.00 15 1 0.19 -0.07 0.00 0.04 0.03 -0.05 0.11 -0.20 0.24 16 1 -0.11 0.39 -0.05 -0.07 0.19 -0.04 -0.02 -0.18 -0.02 28 29 30 A A A Frequencies -- 1484.3835 1550.2004 1551.0883 Red. masses -- 1.2177 1.2284 1.2404 Frc consts -- 1.5809 1.7393 1.7582 IR Inten -- 0.0000 0.0000 10.7180 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.06 0.03 -0.01 -0.06 -0.03 2 1 0.07 0.19 0.30 -0.06 -0.15 -0.33 0.07 0.15 0.32 3 1 -0.08 0.27 -0.02 0.08 -0.32 0.05 -0.07 0.33 -0.05 4 6 0.00 -0.09 0.00 -0.02 0.00 -0.02 0.02 0.00 0.02 5 6 0.00 0.00 0.02 0.01 -0.06 0.03 -0.01 0.06 -0.03 6 1 0.00 0.26 0.00 -0.02 0.00 -0.03 0.01 0.00 0.03 7 1 -0.07 0.19 -0.30 -0.06 0.15 -0.33 0.07 -0.15 0.32 8 1 0.08 0.27 0.02 0.08 0.32 0.05 -0.07 -0.33 -0.05 9 6 0.00 0.00 0.02 -0.01 -0.06 -0.03 -0.01 -0.06 -0.03 10 1 -0.07 -0.19 -0.30 0.06 0.15 0.33 0.07 0.15 0.32 11 1 0.08 -0.27 0.02 -0.08 0.32 -0.05 -0.07 0.33 -0.05 12 6 0.00 0.09 0.00 0.02 0.00 0.02 0.02 0.00 0.02 13 6 0.00 0.00 -0.02 -0.01 0.06 -0.03 -0.01 0.06 -0.03 14 1 0.00 -0.26 0.00 0.02 0.00 0.03 0.01 0.00 0.03 15 1 0.07 -0.19 0.30 0.06 -0.15 0.33 0.07 -0.15 0.32 16 1 -0.08 -0.27 -0.02 -0.08 -0.32 -0.05 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1554.9816 1607.7402 3136.4904 Red. masses -- 1.6561 2.9948 1.0604 Frc consts -- 2.3594 4.5608 6.1463 IR Inten -- 1.3319 0.0000 26.8498 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 0.03 0.01 2 1 -0.01 0.07 0.28 0.03 0.01 0.21 0.10 -0.30 0.16 3 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 -0.05 -0.01 -0.26 4 6 0.00 0.12 0.00 0.00 0.23 0.00 0.01 0.00 0.02 5 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.01 6 1 0.00 -0.23 0.00 0.00 -0.34 0.00 -0.12 0.00 -0.31 7 1 0.01 0.07 -0.28 -0.03 0.01 -0.21 0.10 0.29 0.16 8 1 0.11 0.33 0.04 0.04 0.31 0.07 -0.05 0.01 -0.26 9 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.01 10 1 -0.01 0.07 0.28 -0.03 -0.01 -0.21 0.10 -0.29 0.16 11 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 -0.05 -0.01 -0.26 12 6 0.00 0.12 0.00 0.00 -0.23 0.00 0.01 0.00 0.02 13 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 -0.03 0.01 14 1 0.00 -0.23 0.00 0.00 0.34 0.00 -0.12 0.00 -0.31 15 1 0.01 0.07 -0.28 0.03 -0.01 0.21 0.10 0.30 0.16 16 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 -0.05 0.01 -0.26 34 35 36 A A A Frequencies -- 3137.1328 3138.9185 3140.9521 Red. masses -- 1.0582 1.0644 1.0568 Frc consts -- 6.1362 6.1790 6.1430 IR Inten -- 0.0003 0.0000 52.3192 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 -0.02 -0.01 0.00 -0.03 -0.02 2 1 0.11 -0.30 0.16 -0.10 0.26 -0.14 -0.11 0.29 -0.16 3 1 -0.06 -0.02 -0.34 0.04 0.01 0.23 0.06 0.02 0.35 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 6 0.00 0.03 -0.02 0.00 0.02 -0.01 0.00 -0.03 0.02 6 1 0.00 0.00 0.00 0.16 0.00 0.40 0.00 0.00 0.00 7 1 -0.11 -0.30 -0.16 -0.09 -0.26 -0.14 0.11 0.29 0.16 8 1 0.06 -0.02 0.34 0.04 -0.01 0.23 -0.06 0.02 -0.35 9 6 0.00 -0.03 -0.02 0.00 0.02 0.01 0.00 -0.03 -0.02 10 1 -0.11 0.30 -0.16 0.09 -0.26 0.14 -0.11 0.29 -0.16 11 1 0.06 0.02 0.34 -0.04 -0.01 -0.23 0.06 0.02 0.35 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 6 0.00 -0.03 0.02 0.00 -0.02 0.01 0.00 -0.03 0.02 14 1 0.00 0.00 0.00 -0.16 0.00 -0.40 0.00 0.00 0.00 15 1 0.11 0.30 0.16 0.10 0.26 0.14 0.11 0.29 0.16 16 1 -0.06 0.02 -0.34 -0.04 0.01 -0.23 -0.06 0.02 -0.35 37 38 39 A A A Frequencies -- 3147.0878 3149.4109 3216.0012 Red. masses -- 1.0858 1.0808 1.1141 Frc consts -- 6.3361 6.3163 6.7892 IR Inten -- 17.5164 0.0000 11.2473 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 -0.02 -0.02 -0.01 0.02 -0.04 2 1 0.03 -0.09 0.05 -0.05 0.14 -0.08 0.11 -0.31 0.15 3 1 -0.04 -0.01 -0.23 0.05 0.02 0.28 0.06 0.03 0.34 4 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 5 6 0.00 -0.01 0.02 0.00 0.02 -0.02 0.01 0.02 0.04 6 1 0.22 0.00 0.56 -0.20 0.00 -0.49 0.00 0.00 0.00 7 1 0.03 0.09 0.05 -0.05 -0.14 -0.08 -0.11 -0.31 -0.15 8 1 -0.04 0.01 -0.23 0.05 -0.02 0.28 -0.06 0.03 -0.34 9 6 0.00 0.01 0.02 0.00 0.02 0.02 -0.01 0.02 -0.04 10 1 0.03 -0.09 0.05 0.05 -0.14 0.08 0.11 -0.31 0.15 11 1 -0.04 -0.01 -0.23 -0.05 -0.02 -0.28 0.06 0.03 0.34 12 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 13 6 0.00 -0.01 0.02 0.00 -0.02 0.02 0.01 0.02 0.04 14 1 0.22 0.00 0.56 0.20 0.00 0.49 0.00 0.00 0.00 15 1 0.03 0.09 0.05 0.05 0.14 0.08 -0.11 -0.31 -0.15 16 1 -0.04 0.01 -0.23 -0.05 0.02 -0.28 -0.06 0.03 -0.34 40 41 42 A A A Frequencies -- 3219.9628 3220.5125 3223.2368 Red. masses -- 1.1141 1.1134 1.1123 Frc consts -- 6.8057 6.8039 6.8083 IR Inten -- 0.0000 0.0000 55.8428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 1 0.10 -0.30 0.15 0.10 -0.30 0.14 -0.10 0.29 -0.14 3 1 0.06 0.03 0.33 0.05 0.03 0.35 -0.05 -0.03 -0.34 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 6 1 0.05 0.00 0.13 0.00 0.00 0.00 -0.06 0.00 -0.14 7 1 0.10 0.30 0.15 -0.10 -0.30 -0.14 -0.10 -0.29 -0.14 8 1 0.06 -0.03 0.33 -0.05 0.03 -0.35 -0.05 0.03 -0.34 9 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 10 1 -0.10 0.30 -0.15 -0.10 0.30 -0.14 -0.10 0.29 -0.14 11 1 -0.06 -0.03 -0.33 -0.05 -0.03 -0.35 -0.05 -0.03 -0.34 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 14 1 -0.05 0.00 -0.13 0.00 0.00 0.00 -0.06 0.00 -0.14 15 1 -0.10 -0.30 -0.15 0.10 0.30 0.14 -0.10 -0.29 -0.14 16 1 -0.06 0.03 -0.33 0.05 -0.03 0.35 -0.05 0.03 -0.34 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 405.10049 462.57684 756.44858 X 0.99990 0.00000 0.01402 Y 0.00000 1.00000 0.00000 Z -0.01402 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21381 0.18724 0.11450 Rotational constants (GHZ): 4.45505 3.90149 2.38581 1 imaginary frequencies ignored. Zero-point vibrational energy 373461.5 (Joules/Mol) 89.25944 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.92 345.61 537.50 544.77 644.27 (Kelvin) 692.64 723.10 1130.05 1156.18 1185.02 1262.88 1348.19 1431.64 1432.76 1442.57 1474.24 1504.41 1513.55 1584.66 1603.76 1640.06 1843.68 1846.05 1874.05 1897.56 2101.84 2135.69 2230.39 2231.67 2237.27 2313.18 4512.70 4513.63 4516.20 4519.12 4527.95 4531.29 4627.10 4632.80 4633.59 4637.51 Zero-point correction= 0.142244 (Hartree/Particle) Thermal correction to Energy= 0.148231 Thermal correction to Enthalpy= 0.149176 Thermal correction to Gibbs Free Energy= 0.113237 Sum of electronic and zero-point Energies= -234.373713 Sum of electronic and thermal Energies= -234.367725 Sum of electronic and thermal Enthalpies= -234.366781 Sum of electronic and thermal Free Energies= -234.402719 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 93.017 23.394 75.638 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.452 Vibrational 91.239 17.433 10.057 Vibration 1 0.633 1.854 2.231 Vibration 2 0.657 1.779 1.801 Vibration 3 0.745 1.526 1.065 Vibration 4 0.749 1.516 1.045 Vibration 5 0.807 1.366 0.802 Vibration 6 0.838 1.291 0.706 Vibration 7 0.858 1.244 0.652 Q Log10(Q) Ln(Q) Total Bot 0.821310D-52 -52.085493 -119.931280 Total V=0 0.219812D+14 13.342052 30.721209 Vib (Bot) 0.208497D-64 -64.680900 -148.933276 Vib (Bot) 1 0.105523D+01 0.023347 0.053759 Vib (Bot) 2 0.816217D+00 -0.088194 -0.203075 Vib (Bot) 3 0.486137D+00 -0.313241 -0.721264 Vib (Bot) 4 0.477977D+00 -0.320593 -0.738192 Vib (Bot) 5 0.383646D+00 -0.416070 -0.958036 Vib (Bot) 6 0.346987D+00 -0.459686 -1.058467 Vib (Bot) 7 0.326271D+00 -0.486421 -1.120027 Vib (V=0) 0.558014D+01 0.746645 1.719213 Vib (V=0) 1 0.166769D+01 0.222116 0.511442 Vib (V=0) 2 0.145719D+01 0.163516 0.376509 Vib (V=0) 3 0.119737D+01 0.078230 0.180130 Vib (V=0) 4 0.119171D+01 0.076171 0.175389 Vib (V=0) 5 0.113023D+01 0.053165 0.122417 Vib (V=0) 6 0.110861D+01 0.044777 0.103103 Vib (V=0) 7 0.109704D+01 0.040221 0.092613 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134775D+06 5.129609 11.811362 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024872 0.000033044 -0.000007487 2 1 0.000005574 0.000006688 -0.000014563 3 1 -0.000007288 -0.000001631 0.000002073 4 6 -0.000016732 -0.000001088 -0.000015823 5 6 0.000024857 -0.000032328 -0.000008027 6 1 0.000006544 0.000000038 -0.000021520 7 1 0.000005584 -0.000006228 -0.000014284 8 1 -0.000007407 0.000001577 0.000001874 9 6 -0.000024452 -0.000032077 0.000007949 10 1 -0.000005688 -0.000006272 0.000014336 11 1 0.000007339 0.000001570 -0.000001768 12 6 0.000016665 -0.000001222 0.000015703 13 6 -0.000025134 0.000032844 0.000007524 14 1 -0.000006536 -0.000000012 0.000021516 15 1 -0.000005653 0.000006711 0.000014573 16 1 0.000007454 -0.000001613 -0.000002077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033044 RMS 0.000014714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039246 RMS 0.000007889 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 --- -0.01880 0.00341 0.00607 0.00608 0.00688 Eigenvalues --- 0.01410 0.01452 0.01699 0.01729 0.01875 Eigenvalues --- 0.01993 0.02148 0.02231 0.02274 0.02371 Eigenvalues --- 0.04035 0.05723 0.06713 0.07546 0.07902 Eigenvalues --- 0.08915 0.08926 0.09219 0.09370 0.11513 Eigenvalues --- 0.11685 0.12070 0.13738 0.26315 0.26466 Eigenvalues --- 0.28229 0.29047 0.29328 0.29994 0.30740 Eigenvalues --- 0.33254 0.34718 0.35072 0.35091 0.39144 Eigenvalues --- 0.45638 0.48066 Eigenvectors required to have negative eigenvalues: R4 R13 R7 R16 R5 1 0.36178 -0.36178 0.23388 -0.23388 0.23388 R14 R6 R17 R15 R8 1 -0.23388 0.13803 -0.13803 -0.13803 0.13803 Angle between quadratic step and forces= 75.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021407 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05740 -0.00001 0.00000 -0.00003 -0.00003 2.05737 R2 2.05548 -0.00001 0.00000 -0.00004 -0.00004 2.05544 R3 2.66066 -0.00004 0.00000 -0.00018 -0.00018 2.66048 R4 3.88439 0.00001 0.00000 0.00170 0.00170 3.88609 R5 4.73309 0.00000 0.00000 0.00138 0.00138 4.73447 R6 4.57957 0.00000 0.00000 0.00102 0.00102 4.58059 R7 4.73310 0.00000 0.00000 0.00138 0.00138 4.73447 R8 4.57957 0.00000 0.00000 0.00102 0.00102 4.58059 R9 2.66066 -0.00004 0.00000 -0.00018 -0.00018 2.66048 R10 2.06085 -0.00001 0.00000 -0.00003 -0.00003 2.06082 R11 2.05740 -0.00001 0.00000 -0.00003 -0.00003 2.05737 R12 2.05548 -0.00001 0.00000 -0.00004 -0.00004 2.05544 R13 3.88439 0.00001 0.00000 0.00171 0.00171 3.88609 R14 4.73309 0.00000 0.00000 0.00138 0.00138 4.73447 R15 4.57957 0.00000 0.00000 0.00102 0.00102 4.58059 R16 4.73309 0.00000 0.00000 0.00138 0.00138 4.73447 R17 4.57957 0.00000 0.00000 0.00102 0.00102 4.58059 R18 2.05740 -0.00001 0.00000 -0.00003 -0.00003 2.05737 R19 2.05548 -0.00001 0.00000 -0.00004 -0.00004 2.05544 R20 2.66066 -0.00004 0.00000 -0.00018 -0.00018 2.66048 R21 2.66066 -0.00004 0.00000 -0.00018 -0.00018 2.66048 R22 2.06085 -0.00001 0.00000 -0.00003 -0.00003 2.06082 R23 2.05740 -0.00001 0.00000 -0.00003 -0.00003 2.05737 R24 2.05548 -0.00001 0.00000 -0.00004 -0.00004 2.05544 A1 1.98215 0.00000 0.00000 0.00010 0.00010 1.98225 A2 2.07644 0.00000 0.00000 0.00011 0.00011 2.07655 A3 1.53426 0.00000 0.00000 -0.00003 -0.00003 1.53423 A4 1.49658 0.00000 0.00000 0.00001 0.00001 1.49659 A5 2.07564 0.00000 0.00000 0.00013 0.00013 2.07577 A6 1.42540 0.00000 0.00000 -0.00015 -0.00015 1.42525 A7 2.13146 0.00000 0.00000 -0.00037 -0.00037 2.13109 A8 1.78323 0.00000 0.00000 -0.00023 -0.00023 1.78299 A9 2.22320 0.00000 0.00000 -0.00037 -0.00037 2.22283 A10 1.59212 0.00000 0.00000 -0.00020 -0.00020 1.59192 A11 0.75623 0.00000 0.00000 -0.00020 -0.00020 0.75603 A12 2.11622 -0.00001 0.00000 0.00012 0.00012 2.11634 A13 2.05437 0.00000 0.00000 0.00003 0.00003 2.05440 A14 2.05437 0.00000 0.00000 0.00003 0.00003 2.05440 A15 2.07644 0.00000 0.00000 0.00011 0.00011 2.07655 A16 2.07564 0.00000 0.00000 0.00013 0.00013 2.07577 A17 1.78323 0.00000 0.00000 -0.00024 -0.00024 1.78299 A18 2.22320 0.00000 0.00000 -0.00037 -0.00037 2.22283 A19 1.59212 0.00000 0.00000 -0.00020 -0.00020 1.59192 A20 1.98215 0.00000 0.00000 0.00010 0.00010 1.98225 A21 1.53426 0.00000 0.00000 -0.00003 -0.00003 1.53423 A22 1.49658 0.00000 0.00000 0.00001 0.00001 1.49659 A23 1.42540 0.00000 0.00000 -0.00016 -0.00016 1.42525 A24 2.13146 0.00000 0.00000 -0.00038 -0.00038 2.13109 A25 0.75623 0.00000 0.00000 -0.00020 -0.00020 0.75603 A26 1.78323 0.00000 0.00000 -0.00024 -0.00024 1.78299 A27 0.75623 0.00000 0.00000 -0.00020 -0.00020 0.75603 A28 1.53426 0.00000 0.00000 -0.00003 -0.00003 1.53423 A29 1.42540 0.00000 0.00000 -0.00016 -0.00016 1.42525 A30 2.22320 0.00000 0.00000 -0.00037 -0.00037 2.22283 A31 1.49658 0.00000 0.00000 0.00001 0.00001 1.49659 A32 2.13146 0.00000 0.00000 -0.00037 -0.00037 2.13109 A33 1.59212 0.00000 0.00000 -0.00020 -0.00020 1.59192 A34 1.98215 0.00000 0.00000 0.00010 0.00010 1.98225 A35 2.07644 0.00000 0.00000 0.00011 0.00011 2.07655 A36 2.07564 0.00000 0.00000 0.00013 0.00013 2.07577 A37 2.11622 -0.00001 0.00000 0.00012 0.00012 2.11634 A38 2.05437 0.00000 0.00000 0.00003 0.00003 2.05440 A39 2.05437 0.00000 0.00000 0.00003 0.00003 2.05440 A40 1.78323 0.00000 0.00000 -0.00023 -0.00023 1.78299 A41 0.75623 0.00000 0.00000 -0.00020 -0.00020 0.75603 A42 2.22320 0.00000 0.00000 -0.00037 -0.00037 2.22283 A43 1.53426 0.00000 0.00000 -0.00003 -0.00003 1.53423 A44 1.42540 0.00000 0.00000 -0.00016 -0.00016 1.42525 A45 1.59212 0.00000 0.00000 -0.00020 -0.00020 1.59192 A46 1.49658 0.00000 0.00000 0.00001 0.00001 1.49659 A47 2.13146 0.00000 0.00000 -0.00038 -0.00038 2.13109 A48 2.07644 0.00000 0.00000 0.00011 0.00011 2.07655 A49 2.07564 0.00000 0.00000 0.00013 0.00013 2.07577 A50 1.98215 0.00000 0.00000 0.00010 0.00010 1.98225 D1 -3.10038 0.00000 0.00000 -0.00020 -0.00020 -3.10058 D2 -0.32697 0.00000 0.00000 0.00034 0.00034 -0.32663 D3 0.63624 0.00000 0.00000 -0.00085 -0.00085 0.63539 D4 -2.87353 0.00000 0.00000 -0.00031 -0.00031 -2.87384 D5 -1.17756 0.00000 0.00000 -0.00042 -0.00042 -1.17798 D6 1.59586 0.00000 0.00000 0.00012 0.00012 1.59598 D7 -1.15010 0.00000 0.00000 -0.00047 -0.00047 -1.15057 D8 1.62332 0.00000 0.00000 0.00007 0.00007 1.62339 D9 -1.60262 0.00000 0.00000 -0.00030 -0.00030 -1.60292 D10 1.17080 0.00000 0.00000 0.00024 0.00024 1.17104 D11 0.94043 0.00001 0.00000 0.00007 0.00007 0.94050 D12 3.10039 0.00000 0.00000 0.00020 0.00020 3.10058 D13 -0.63624 0.00000 0.00000 0.00085 0.00085 -0.63539 D14 1.17756 0.00000 0.00000 0.00042 0.00042 1.17798 D15 1.15010 0.00000 0.00000 0.00047 0.00047 1.15057 D16 1.60262 0.00000 0.00000 0.00030 0.00030 1.60292 D17 0.32697 0.00000 0.00000 -0.00034 -0.00034 0.32663 D18 2.87353 0.00000 0.00000 0.00031 0.00031 2.87384 D19 -1.59585 0.00000 0.00000 -0.00012 -0.00012 -1.59598 D20 -1.62332 0.00000 0.00000 -0.00007 -0.00007 -1.62339 D21 -1.17080 0.00000 0.00000 -0.00024 -0.00024 -1.17104 D22 -0.94043 0.00000 0.00000 -0.00007 -0.00007 -0.94050 D23 1.17756 0.00000 0.00000 0.00042 0.00042 1.17798 D24 -1.59585 0.00000 0.00000 -0.00013 -0.00013 -1.59598 D25 1.15010 0.00000 0.00000 0.00047 0.00047 1.15057 D26 -1.62331 0.00000 0.00000 -0.00007 -0.00007 -1.62339 D27 1.60262 0.00000 0.00000 0.00030 0.00030 1.60292 D28 -1.17080 0.00000 0.00000 -0.00024 -0.00024 -1.17104 D29 3.10038 0.00000 0.00000 0.00020 0.00020 3.10058 D30 0.32697 0.00000 0.00000 -0.00034 -0.00034 0.32663 D31 -0.63624 0.00000 0.00000 0.00085 0.00085 -0.63539 D32 2.87353 0.00000 0.00000 0.00031 0.00031 2.87384 D33 -1.17756 0.00000 0.00000 -0.00042 -0.00042 -1.17798 D34 -1.15010 0.00000 0.00000 -0.00047 -0.00047 -1.15057 D35 -1.60262 0.00000 0.00000 -0.00030 -0.00030 -1.60292 D36 -3.10038 0.00000 0.00000 -0.00020 -0.00020 -3.10058 D37 0.63624 0.00000 0.00000 -0.00085 -0.00085 0.63539 D38 1.59586 0.00000 0.00000 0.00012 0.00012 1.59598 D39 1.62332 0.00000 0.00000 0.00007 0.00007 1.62339 D40 1.17080 0.00000 0.00000 0.00024 0.00024 1.17104 D41 -0.32697 0.00000 0.00000 0.00034 0.00034 -0.32663 D42 -2.87353 0.00000 0.00000 -0.00031 -0.00031 -2.87384 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000837 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-5.243525D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,4) 1.408 -DE/DX = 0.0 ! ! R4 R(1,13) 2.0555 -DE/DX = 0.0 ! ! R5 R(1,15) 2.5046 -DE/DX = 0.0 ! ! R6 R(1,16) 2.4234 -DE/DX = 0.0 ! ! R7 R(2,13) 2.5046 -DE/DX = 0.0 ! ! R8 R(3,13) 2.4234 -DE/DX = 0.0 ! ! R9 R(4,5) 1.408 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0906 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0887 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0877 -DE/DX = 0.0 ! ! R13 R(5,9) 2.0555 -DE/DX = 0.0 ! ! R14 R(5,10) 2.5046 -DE/DX = 0.0 ! ! R15 R(5,11) 2.4234 -DE/DX = 0.0 ! ! R16 R(7,9) 2.5046 -DE/DX = 0.0 ! ! R17 R(8,9) 2.4234 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0887 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R20 R(9,12) 1.408 -DE/DX = 0.0 ! ! R21 R(12,13) 1.408 -DE/DX = 0.0 ! ! R22 R(12,14) 1.0906 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0887 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.5688 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.9711 -DE/DX = 0.0 ! ! A3 A(2,1,15) 87.9066 -DE/DX = 0.0 ! ! A4 A(2,1,16) 85.7477 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.9252 -DE/DX = 0.0 ! ! A6 A(3,1,15) 81.6694 -DE/DX = 0.0 ! ! A7 A(3,1,16) 122.1236 -DE/DX = 0.0 ! ! A8 A(4,1,13) 102.1714 -DE/DX = 0.0 ! ! A9 A(4,1,15) 127.3798 -DE/DX = 0.0 ! ! A10 A(4,1,16) 91.2218 -DE/DX = 0.0 ! ! A11 A(15,1,16) 43.3286 -DE/DX = 0.0 ! ! A12 A(1,4,5) 121.2507 -DE/DX = 0.0 ! ! A13 A(1,4,6) 117.7069 -DE/DX = 0.0 ! ! A14 A(5,4,6) 117.707 -DE/DX = 0.0 ! ! A15 A(4,5,7) 118.9711 -DE/DX = 0.0 ! ! A16 A(4,5,8) 118.9252 -DE/DX = 0.0 ! ! A17 A(4,5,9) 102.1716 -DE/DX = 0.0 ! ! A18 A(4,5,10) 127.3799 -DE/DX = 0.0 ! ! A19 A(4,5,11) 91.2218 -DE/DX = 0.0 ! ! A20 A(7,5,8) 113.5687 -DE/DX = 0.0 ! ! A21 A(7,5,10) 87.9067 -DE/DX = 0.0 ! ! A22 A(7,5,11) 85.7479 -DE/DX = 0.0 ! ! A23 A(8,5,10) 81.6696 -DE/DX = 0.0 ! ! A24 A(8,5,11) 122.1238 -DE/DX = 0.0 ! ! A25 A(10,5,11) 43.3286 -DE/DX = 0.0 ! ! A26 A(5,9,12) 102.1715 -DE/DX = 0.0 ! ! A27 A(7,9,8) 43.3286 -DE/DX = 0.0 ! ! A28 A(7,9,10) 87.9066 -DE/DX = 0.0 ! ! A29 A(7,9,11) 81.6696 -DE/DX = 0.0 ! ! A30 A(7,9,12) 127.3798 -DE/DX = 0.0 ! ! A31 A(8,9,10) 85.7478 -DE/DX = 0.0 ! ! A32 A(8,9,11) 122.1238 -DE/DX = 0.0 ! ! A33 A(8,9,12) 91.2218 -DE/DX = 0.0 ! ! A34 A(10,9,11) 113.5687 -DE/DX = 0.0 ! ! A35 A(10,9,12) 118.9711 -DE/DX = 0.0 ! ! A36 A(11,9,12) 118.9253 -DE/DX = 0.0 ! ! A37 A(9,12,13) 121.2507 -DE/DX = 0.0 ! ! A38 A(9,12,14) 117.7069 -DE/DX = 0.0 ! ! A39 A(13,12,14) 117.7069 -DE/DX = 0.0 ! ! A40 A(1,13,12) 102.1715 -DE/DX = 0.0 ! ! A41 A(2,13,3) 43.3286 -DE/DX = 0.0 ! ! A42 A(2,13,12) 127.3798 -DE/DX = 0.0 ! ! A43 A(2,13,15) 87.9066 -DE/DX = 0.0 ! ! A44 A(2,13,16) 81.6696 -DE/DX = 0.0 ! ! A45 A(3,13,12) 91.2218 -DE/DX = 0.0 ! ! A46 A(3,13,15) 85.7476 -DE/DX = 0.0 ! ! A47 A(3,13,16) 122.1238 -DE/DX = 0.0 ! ! A48 A(12,13,15) 118.9712 -DE/DX = 0.0 ! ! A49 A(12,13,16) 118.9252 -DE/DX = 0.0 ! ! A50 A(15,13,16) 113.5688 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.6388 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.7337 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 36.4537 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.6413 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -67.4692 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 91.4359 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) -65.8957 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) 93.0093 -DE/DX = 0.0 ! ! D9 D(16,1,4,5) -91.8231 -DE/DX = 0.0 ! ! D10 D(16,1,4,6) 67.0819 -DE/DX = 0.0 ! ! D11 D(4,1,13,12) 53.8827 -DE/DX = 0.0 ! ! D12 D(1,4,5,7) 177.6391 -DE/DX = 0.0 ! ! D13 D(1,4,5,8) -36.4538 -DE/DX = 0.0 ! ! D14 D(1,4,5,9) 67.4693 -DE/DX = 0.0 ! ! D15 D(1,4,5,10) 65.8959 -DE/DX = 0.0 ! ! D16 D(1,4,5,11) 91.8232 -DE/DX = 0.0 ! ! D17 D(6,4,5,7) 18.734 -DE/DX = 0.0 ! ! D18 D(6,4,5,8) 164.6412 -DE/DX = 0.0 ! ! D19 D(6,4,5,9) -91.4357 -DE/DX = 0.0 ! ! D20 D(6,4,5,10) -93.0091 -DE/DX = 0.0 ! ! D21 D(6,4,5,11) -67.0818 -DE/DX = 0.0 ! ! D22 D(4,5,9,12) -53.8829 -DE/DX = 0.0 ! ! D23 D(5,9,12,13) 67.4693 -DE/DX = 0.0 ! ! D24 D(5,9,12,14) -91.4357 -DE/DX = 0.0 ! ! D25 D(7,9,12,13) 65.8959 -DE/DX = 0.0 ! ! D26 D(7,9,12,14) -93.0091 -DE/DX = 0.0 ! ! D27 D(8,9,12,13) 91.8232 -DE/DX = 0.0 ! ! D28 D(8,9,12,14) -67.0818 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 177.6389 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 18.7339 -DE/DX = 0.0 ! ! D31 D(11,9,12,13) -36.4537 -DE/DX = 0.0 ! ! D32 D(11,9,12,14) 164.6413 -DE/DX = 0.0 ! ! D33 D(9,12,13,1) -67.4692 -DE/DX = 0.0 ! ! D34 D(9,12,13,2) -65.8958 -DE/DX = 0.0 ! ! D35 D(9,12,13,3) -91.8232 -DE/DX = 0.0 ! ! D36 D(9,12,13,15) -177.6387 -DE/DX = 0.0 ! ! D37 D(9,12,13,16) 36.4538 -DE/DX = 0.0 ! ! D38 D(14,12,13,1) 91.4358 -DE/DX = 0.0 ! ! D39 D(14,12,13,2) 93.0092 -DE/DX = 0.0 ! ! D40 D(14,12,13,3) 67.0818 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -18.7337 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 14:35:18 2013.