Entering Link 1 = C:\G09W\l1.exe PID= 6832. 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 29-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\smw110\Desktop\Module_3\22g_chair_rce_mod_631gd.chk ------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) ------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=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=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=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=1,14=-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 RCE Mod Optfreq 6-31Gd ---------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.97712 -1.20609 -0.25693 C 1.41216 0.00011 0.27762 H 1.30136 -2.12561 0.19829 H 0.82277 -1.27798 -1.3176 C 0.97647 1.20636 -0.25653 H 1.804 0.00005 1.27958 H 1.3005 2.12591 0.19919 H 0.82291 1.27844 -1.31741 C -0.97679 1.20613 0.25651 C -1.41216 -0.00024 -0.27763 H -1.30088 2.12568 -0.19912 H -0.82328 1.27816 1.3174 C -0.97682 -1.2063 0.25693 H -1.80399 -0.00042 -1.2796 H -1.30064 -2.126 -0.19821 H -0.82261 -1.27801 1.31766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0204 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4572 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.3924 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.3893 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.0759 calculate D2E/DX2 analytically ! ! R9 R(3,13) 2.4574 calculate D2E/DX2 analytically ! ! R10 R(4,13) 2.3922 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0762 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0744 calculate D2E/DX2 analytically ! ! R13 R(5,9) 2.0195 calculate D2E/DX2 analytically ! ! R14 R(5,11) 2.4566 calculate D2E/DX2 analytically ! ! R15 R(5,12) 2.392 calculate D2E/DX2 analytically ! ! R16 R(7,9) 2.4567 calculate D2E/DX2 analytically ! ! R17 R(8,9) 2.3919 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0762 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.0744 calculate D2E/DX2 analytically ! ! R21 R(10,13) 1.3892 calculate D2E/DX2 analytically ! ! R22 R(10,14) 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) 119.0004 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8832 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 101.8341 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 127.3108 calculate D2E/DX2 analytically ! ! A5 A(2,1,16) 90.4826 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 113.8165 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 87.0933 calculate D2E/DX2 analytically ! ! A8 A(3,1,16) 85.5578 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 82.2619 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 122.6664 calculate D2E/DX2 analytically ! ! A11 A(15,1,16) 43.5878 calculate D2E/DX2 analytically ! ! A12 A(1,2,5) 120.511 calculate D2E/DX2 analytically ! ! A13 A(1,2,6) 118.1882 calculate D2E/DX2 analytically ! ! A14 A(5,2,6) 118.186 calculate D2E/DX2 analytically ! ! A15 A(2,5,7) 118.9871 calculate D2E/DX2 analytically ! ! A16 A(2,5,8) 118.8638 calculate D2E/DX2 analytically ! ! A17 A(2,5,9) 101.8613 calculate D2E/DX2 analytically ! ! A18 A(2,5,11) 127.3482 calculate D2E/DX2 analytically ! ! A19 A(2,5,12) 90.5176 calculate D2E/DX2 analytically ! ! A20 A(7,5,8) 113.8189 calculate D2E/DX2 analytically ! ! A21 A(7,5,11) 87.1037 calculate D2E/DX2 analytically ! ! A22 A(7,5,12) 85.5414 calculate D2E/DX2 analytically ! ! A23 A(8,5,11) 82.2682 calculate D2E/DX2 analytically ! ! A24 A(8,5,12) 122.6969 calculate D2E/DX2 analytically ! ! A25 A(11,5,12) 43.6035 calculate D2E/DX2 analytically ! ! A26 A(5,9,10) 101.8601 calculate D2E/DX2 analytically ! ! A27 A(7,9,8) 43.6038 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 127.3454 calculate D2E/DX2 analytically ! ! A29 A(7,9,11) 87.0983 calculate D2E/DX2 analytically ! ! A30 A(7,9,12) 82.2695 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 90.5186 calculate D2E/DX2 analytically ! ! A32 A(8,9,11) 85.5364 calculate D2E/DX2 analytically ! ! A33 A(8,9,12) 122.6994 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 118.9986 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 118.858 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 113.8161 calculate D2E/DX2 analytically ! ! A37 A(9,10,13) 120.511 calculate D2E/DX2 analytically ! ! A38 A(9,10,14) 118.1862 calculate D2E/DX2 analytically ! ! A39 A(13,10,14) 118.1875 calculate D2E/DX2 analytically ! ! A40 A(1,13,10) 101.8359 calculate D2E/DX2 analytically ! ! A41 A(3,13,4) 43.5873 calculate D2E/DX2 analytically ! ! A42 A(3,13,10) 127.31 calculate D2E/DX2 analytically ! ! A43 A(3,13,15) 87.0854 calculate D2E/DX2 analytically ! ! A44 A(3,13,16) 82.271 calculate D2E/DX2 analytically ! ! A45 A(4,13,10) 90.4861 calculate D2E/DX2 analytically ! ! A46 A(4,13,15) 85.5481 calculate D2E/DX2 analytically ! ! A47 A(4,13,16) 122.6766 calculate D2E/DX2 analytically ! ! A48 A(10,13,15) 119.0098 calculate D2E/DX2 analytically ! ! A49 A(10,13,16) 118.8741 calculate D2E/DX2 analytically ! ! A50 A(15,13,16) 113.8156 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -177.7798 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -18.0869 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 35.8041 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -164.503 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,5) -68.4645 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,6) 91.2285 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,5) -67.3204 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,6) 92.3725 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,5) -92.592 calculate D2E/DX2 analytically ! ! D10 D(16,1,2,6) 67.1009 calculate D2E/DX2 analytically ! ! D11 D(2,1,13,10) 54.9849 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 177.7871 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,8) -35.8515 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,9) 68.4585 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,11) 67.2924 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,12) 92.5982 calculate D2E/DX2 analytically ! ! D17 D(6,2,5,7) 18.0937 calculate D2E/DX2 analytically ! ! D18 D(6,2,5,8) 164.4552 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,9) -91.2349 calculate D2E/DX2 analytically ! ! D20 D(6,2,5,11) -92.4009 calculate D2E/DX2 analytically ! ! D21 D(6,2,5,12) -67.0952 calculate D2E/DX2 analytically ! ! D22 D(2,5,9,10) -54.9481 calculate D2E/DX2 analytically ! ! D23 D(5,9,10,13) 68.458 calculate D2E/DX2 analytically ! ! D24 D(5,9,10,14) -91.2341 calculate D2E/DX2 analytically ! ! D25 D(7,9,10,13) 67.2868 calculate D2E/DX2 analytically ! ! D26 D(7,9,10,14) -92.4052 calculate D2E/DX2 analytically ! ! D27 D(8,9,10,13) 92.5992 calculate D2E/DX2 analytically ! ! D28 D(8,9,10,14) -67.0928 calculate D2E/DX2 analytically ! ! D29 D(11,9,10,13) 177.7825 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,14) 18.0905 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,13) -35.8516 calculate D2E/DX2 analytically ! ! D32 D(12,9,10,14) 164.4564 calculate D2E/DX2 analytically ! ! D33 D(9,10,13,1) -68.4655 calculate D2E/DX2 analytically ! ! D34 D(9,10,13,3) -67.3176 calculate D2E/DX2 analytically ! ! D35 D(9,10,13,4) -92.5958 calculate D2E/DX2 analytically ! ! D36 D(9,10,13,15) -177.774 calculate D2E/DX2 analytically ! ! D37 D(9,10,13,16) 35.8113 calculate D2E/DX2 analytically ! ! D38 D(14,10,13,1) 91.2263 calculate D2E/DX2 analytically ! ! D39 D(14,10,13,3) 92.3741 calculate D2E/DX2 analytically ! ! D40 D(14,10,13,4) 67.096 calculate D2E/DX2 analytically ! ! D41 D(14,10,13,15) -18.0822 calculate D2E/DX2 analytically ! ! D42 D(14,10,13,16) -164.497 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 0.977123 -1.206088 -0.256934 2 6 0 1.412159 0.000113 0.277624 3 1 0 1.301357 -2.125607 0.198286 4 1 0 0.822774 -1.277978 -1.317599 5 6 0 0.976468 1.206357 -0.256531 6 1 0 1.804003 0.000055 1.279581 7 1 0 1.300503 2.125906 0.199194 8 1 0 0.822906 1.278437 -1.317411 9 6 0 -0.976789 1.206128 0.256510 10 6 0 -1.412165 -0.000241 -0.277633 11 1 0 -1.300885 2.125682 -0.199117 12 1 0 -0.823279 1.278158 1.317402 13 6 0 -0.976819 -1.206305 0.256933 14 1 0 -1.803986 -0.000424 -1.279596 15 1 0 -1.300640 -2.126000 -0.198211 16 1 0 -0.822609 -1.278014 1.317656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389219 0.000000 3 H 1.076043 2.130084 0.000000 4 H 1.074245 2.127352 1.801506 0.000000 5 C 2.412444 1.389306 3.378520 2.705810 0.000000 6 H 2.121176 1.075853 2.437271 3.056390 2.121230 7 H 3.378581 2.130168 4.251514 3.757035 1.076223 8 H 2.705782 2.127315 3.756830 2.556415 1.074358 9 C 3.146455 2.676189 4.036558 3.447757 2.019510 10 C 2.676413 2.878387 3.479494 2.776525 2.676171 11 H 4.036502 3.479358 5.000305 4.164833 2.456581 12 H 3.448399 2.776998 4.165587 4.023252 2.391968 13 C 2.020383 2.676394 2.457365 2.392243 3.146412 14 H 3.199067 3.573307 4.042733 2.921208 3.199047 15 H 2.457212 3.479375 2.632033 2.545792 4.036486 16 H 2.392393 2.776592 2.546103 3.106744 3.447730 6 7 8 9 10 6 H 0.000000 7 H 2.437210 0.000000 8 H 3.056335 1.801776 0.000000 9 C 3.199076 2.456692 2.391936 0.000000 10 C 3.573325 3.479431 2.776994 1.389312 0.000000 11 H 4.042916 2.631705 2.545366 1.076204 2.130282 12 H 2.921915 2.545490 3.106794 1.074358 2.127259 13 C 3.199075 4.036479 3.448407 2.412433 1.389200 14 H 4.423457 4.043013 2.921896 2.121236 1.075850 15 H 4.042620 5.000258 4.165603 3.378568 2.130163 16 H 2.921301 4.164762 4.023275 2.705691 2.127258 11 12 13 14 15 11 H 0.000000 12 H 1.801732 0.000000 13 C 3.378630 2.705684 0.000000 14 H 2.437390 3.056297 2.121149 0.000000 15 H 4.251682 3.756760 1.076036 2.437381 0.000000 16 H 3.756927 2.556172 1.074270 3.056314 1.801512 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 0.977123 -1.206087 -0.256934 2 6 0 1.412159 0.000113 0.277624 3 1 0 1.301357 -2.125607 0.198286 4 1 0 0.822774 -1.277978 -1.317599 5 6 0 0.976468 1.206357 -0.256531 6 1 0 1.804003 0.000055 1.279581 7 1 0 1.300503 2.125906 0.199194 8 1 0 0.822905 1.278437 -1.317411 9 6 0 -0.976789 1.206128 0.256510 10 6 0 -1.412165 -0.000241 -0.277633 11 1 0 -1.300885 2.125682 -0.199117 12 1 0 -0.823279 1.278158 1.317402 13 6 0 -0.976819 -1.206305 0.256933 14 1 0 -1.803986 -0.000424 -1.279596 15 1 0 -1.300640 -2.126000 -0.198211 16 1 0 -0.822609 -1.278014 1.317656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904189 4.0352387 2.4721333 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7710365805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757991. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554479509 A.U. after 13 cycles Convg = 0.4089D-08 -V/T = 2.0088 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.34D-01 2.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 2.71D-02 5.73D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 1.12D-04 3.08D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.59D-07 8.07D-05. 14 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.12D-10 2.02D-06. Inverted reduced A of dimension 194 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18068 -10.18066 -10.18064 -10.18063 -10.16425 Alpha occ. eigenvalues -- -10.16425 -0.80950 -0.75409 -0.69869 -0.63356 Alpha occ. eigenvalues -- -0.55679 -0.54558 -0.47458 -0.45422 -0.43562 Alpha occ. eigenvalues -- -0.40535 -0.37427 -0.36281 -0.35920 -0.35143 Alpha occ. eigenvalues -- -0.33791 -0.25154 -0.19856 Alpha virt. eigenvalues -- 0.00311 0.05053 0.11102 0.11486 0.13347 Alpha virt. eigenvalues -- 0.14420 0.15284 0.15850 0.19327 0.19527 Alpha virt. eigenvalues -- 0.20362 0.20553 0.22947 0.31505 0.32011 Alpha virt. eigenvalues -- 0.36212 0.36526 0.50416 0.50718 0.51346 Alpha virt. eigenvalues -- 0.52544 0.57459 0.57526 0.60772 0.63208 Alpha virt. eigenvalues -- 0.63414 0.65708 0.67292 0.73344 0.75333 Alpha virt. eigenvalues -- 0.80038 0.81747 0.82561 0.85332 0.87102 Alpha virt. eigenvalues -- 0.87617 0.88490 0.91304 0.95023 0.95378 Alpha virt. eigenvalues -- 0.96023 0.97159 0.99095 1.07662 1.17204 Alpha virt. eigenvalues -- 1.18939 1.22747 1.23606 1.37992 1.39781 Alpha virt. eigenvalues -- 1.41943 1.54313 1.56243 1.56310 1.73336 Alpha virt. eigenvalues -- 1.74441 1.74750 1.79734 1.81800 1.90179 Alpha virt. eigenvalues -- 1.99356 2.02586 2.04844 2.07424 2.08764 Alpha virt. eigenvalues -- 2.10252 2.24524 2.27061 2.27310 2.27778 Alpha virt. eigenvalues -- 2.30180 2.31001 2.33049 2.50894 2.54250 Alpha virt. eigenvalues -- 2.60304 2.60522 2.77896 2.81344 2.86790 Alpha virt. eigenvalues -- 2.89753 4.17404 4.27028 4.28241 4.41865 Alpha virt. eigenvalues -- 4.42275 4.51022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088286 0.566848 0.362189 0.377052 -0.046250 -0.054903 2 C 0.566848 4.786564 -0.028269 -0.033455 0.566521 0.379955 3 H 0.362189 -0.028269 0.574622 -0.042448 0.005825 -0.007561 4 H 0.377052 -0.033455 -0.042448 0.571807 -0.009270 0.005999 5 C -0.046250 0.566521 0.005825 -0.009270 5.088350 -0.054922 6 H -0.054903 0.379955 -0.007561 0.005999 -0.054922 0.617822 7 H 0.005824 -0.028276 -0.000231 -0.000096 0.362178 -0.007561 8 H -0.009271 -0.033459 -0.000097 0.005319 0.377032 0.005998 9 C -0.023391 -0.038392 0.000595 -0.000204 0.137596 -0.001118 10 C -0.038361 -0.052555 0.001939 -0.006991 -0.038397 -0.000375 11 H 0.000595 0.001943 -0.000002 -0.000045 -0.008731 -0.000045 12 H -0.000205 -0.006993 -0.000044 0.000080 -0.020667 0.001551 13 C 0.137173 -0.038359 -0.008674 -0.020637 -0.023393 -0.001125 14 H -0.001125 -0.000375 -0.000045 0.001553 -0.001119 0.000027 15 H -0.008682 0.001939 -0.000775 -0.002026 0.000595 -0.000045 16 H -0.020631 -0.006991 -0.002025 0.002259 -0.000205 0.001552 7 8 9 10 11 12 1 C 0.005824 -0.009271 -0.023391 -0.038361 0.000595 -0.000205 2 C -0.028276 -0.033459 -0.038392 -0.052555 0.001943 -0.006993 3 H -0.000231 -0.000097 0.000595 0.001939 -0.000002 -0.000044 4 H -0.000096 0.005319 -0.000204 -0.006991 -0.000045 0.000080 5 C 0.362178 0.377032 0.137596 -0.038397 -0.008731 -0.020667 6 H -0.007561 0.005998 -0.001118 -0.000375 -0.000045 0.001551 7 H 0.574671 -0.042411 -0.008725 0.001943 -0.000774 -0.002031 8 H -0.042411 0.571839 -0.020669 -0.006993 -0.002031 0.002262 9 C -0.008725 -0.020669 5.088344 0.566517 0.362186 0.377026 10 C 0.001943 -0.006993 0.566517 4.786563 -0.028269 -0.033463 11 H -0.000774 -0.002031 0.362186 -0.028269 0.574651 -0.042414 12 H -0.002031 0.002262 0.377026 -0.033463 -0.042414 0.571852 13 C 0.000595 -0.000204 -0.046241 0.566850 0.005823 -0.009272 14 H -0.000045 0.001551 -0.054926 0.379957 -0.007559 0.005999 15 H -0.000002 -0.000044 0.005824 -0.028266 -0.000231 -0.000097 16 H -0.000045 0.000080 -0.009273 -0.033462 -0.000096 0.005323 13 14 15 16 1 C 0.137173 -0.001125 -0.008682 -0.020631 2 C -0.038359 -0.000375 0.001939 -0.006991 3 H -0.008674 -0.000045 -0.000775 -0.002025 4 H -0.020637 0.001553 -0.002026 0.002259 5 C -0.023393 -0.001119 0.000595 -0.000205 6 H -0.001125 0.000027 -0.000045 0.001552 7 H 0.000595 -0.000045 -0.000002 -0.000045 8 H -0.000204 0.001551 -0.000044 0.000080 9 C -0.046241 -0.054926 0.005824 -0.009273 10 C 0.566850 0.379957 -0.028266 -0.033462 11 H 0.005823 -0.007559 -0.000231 -0.000096 12 H -0.009272 0.005999 -0.000097 0.005323 13 C 5.088295 -0.054912 0.362195 0.377046 14 H -0.054912 0.617838 -0.007561 0.006000 15 H 0.362195 -0.007561 0.574610 -0.042447 16 H 0.377046 0.006000 -0.042447 0.571822 Mulliken atomic charges: 1 1 C -0.335148 2 C -0.036643 3 H 0.145002 4 H 0.151105 5 C -0.335146 6 H 0.114751 7 H 0.144986 8 H 0.151098 9 C -0.335149 10 C -0.036636 11 H 0.145000 12 H 0.151092 13 C -0.335160 14 H 0.114742 15 H 0.145013 16 H 0.151093 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039041 2 C 0.078107 5 C -0.039063 9 C -0.039056 10 C 0.078106 13 C -0.039053 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.870141 2 C -0.409502 3 H 0.496946 4 H 0.367221 5 C -0.870283 6 H 0.421627 7 H 0.496876 8 H 0.367277 9 C -0.870259 10 C -0.409535 11 H 0.496898 12 H 0.367253 13 C -0.870149 14 H 0.421615 15 H 0.496946 16 H 0.367208 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005973 2 C 0.012125 3 H 0.000000 4 H 0.000000 5 C -0.006130 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.006108 10 C 0.012080 11 H 0.000000 12 H 0.000000 13 C -0.005994 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 567.5204 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2009 YY= -35.4649 ZZ= -36.1381 XY= -0.0009 XZ= 1.7046 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2663 YY= 2.4698 ZZ= 1.7965 XY= -0.0009 XZ= 1.7046 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0014 YYY= -0.0072 ZZZ= -0.0001 XYY= -0.0001 XXY= -0.0007 XXZ= 0.0009 XZZ= 0.0000 YZZ= 0.0004 YYZ= -0.0006 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.5901 YYYY= -312.4651 ZZZZ= -90.7572 XXXY= -0.0058 XXXZ= 10.3544 YYYX= -0.0024 YYYZ= 0.0021 ZZZX= 1.5121 ZZZY= 0.0004 XXYY= -110.9094 XXZZ= -72.9547 YYZZ= -69.1496 XXYZ= 0.0004 YYXZ= 3.5260 ZZXY= 0.0001 N-N= 2.317710365805D+02 E-N=-1.005937133779D+03 KE= 2.325122836150D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.974 0.000 120.949 11.624 0.002 77.549 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 -0.005750104 -0.002160452 0.004211242 2 6 0.009107398 -0.000057814 -0.004120488 3 1 0.003714696 -0.007993195 0.002734972 4 1 -0.000707823 -0.001036541 -0.009238222 5 6 -0.005847770 0.002309876 0.004180373 6 1 0.002579527 -0.000005934 0.009831299 7 1 0.003683982 0.007890716 0.002663219 8 1 -0.000691694 0.001056560 -0.009163467 9 6 0.005861758 0.002292526 -0.004157307 10 6 -0.009119878 -0.000041266 0.004087941 11 1 -0.003700748 0.007891085 -0.002676080 12 1 0.000695516 0.001059666 0.009165366 13 6 0.005761777 -0.002166820 -0.004162962 14 1 -0.002577845 -0.000004236 -0.009837376 15 1 -0.003725676 -0.007990435 -0.002739711 16 1 0.000716883 -0.001043736 0.009221199 ------------------------------------------------------------------- Cartesian Forces: Max 0.009837376 RMS 0.005228770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012718793 RMS 0.003460130 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 --- -0.01880 0.00441 0.00598 0.00601 0.00682 Eigenvalues --- 0.01414 0.01468 0.01659 0.01742 0.01867 Eigenvalues --- 0.02006 0.02195 0.02231 0.02263 0.02428 Eigenvalues --- 0.04114 0.05688 0.06679 0.07347 0.07745 Eigenvalues --- 0.08722 0.08823 0.09134 0.09298 0.11269 Eigenvalues --- 0.11506 0.11999 0.13910 0.28098 0.28256 Eigenvalues --- 0.30262 0.31141 0.31391 0.32027 0.32900 Eigenvalues --- 0.35666 0.37424 0.37708 0.38085 0.42274 Eigenvalues --- 0.49330 0.52021 Eigenvectors required to have negative eigenvalues: R13 R4 R9 R16 R5 1 -0.35937 0.35923 0.22687 -0.22682 0.22682 R14 R17 R15 R6 R10 1 -0.22678 -0.13762 -0.13762 0.13753 0.13750 RFO step: Lambda0=9.791331850D-08 Lambda=-4.40575413D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01402149 RMS(Int)= 0.00039153 Iteration 2 RMS(Cart)= 0.00022274 RMS(Int)= 0.00021593 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00021593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62524 0.01264 0.00000 0.02812 0.02812 2.65336 R2 2.03343 0.00663 0.00000 0.02381 0.02388 2.05731 R3 2.03003 0.00792 0.00000 0.02474 0.02475 2.05478 R4 3.81797 -0.00201 0.00000 -0.04152 -0.04169 3.77628 R5 4.64346 0.00273 0.00000 0.01550 0.01547 4.65893 R6 4.52097 0.00097 0.00000 -0.00446 -0.00439 4.51658 R7 2.62541 0.01272 0.00000 0.02795 0.02795 2.65336 R8 2.03307 0.01010 0.00000 0.02601 0.02601 2.05908 R9 4.64375 0.00272 0.00000 0.01526 0.01523 4.65898 R10 4.52068 0.00098 0.00000 -0.00422 -0.00415 4.51653 R11 2.03377 0.00654 0.00000 0.02351 0.02357 2.05734 R12 2.03024 0.00787 0.00000 0.02455 0.02456 2.05480 R13 3.81632 -0.00201 0.00000 -0.03981 -0.03997 3.77635 R14 4.64227 0.00269 0.00000 0.01668 0.01665 4.65891 R15 4.52016 0.00096 0.00000 -0.00369 -0.00363 4.51654 R16 4.64248 0.00269 0.00000 0.01649 0.01646 4.65893 R17 4.52010 0.00096 0.00000 -0.00365 -0.00358 4.51652 R18 2.62542 0.01271 0.00000 0.02794 0.02794 2.65336 R19 2.03373 0.00654 0.00000 0.02354 0.02360 2.05733 R20 2.03024 0.00787 0.00000 0.02455 0.02456 2.05480 R21 2.62521 0.01266 0.00000 0.02815 0.02815 2.65336 R22 2.03306 0.01011 0.00000 0.02602 0.02602 2.05908 R23 2.03341 0.00663 0.00000 0.02382 0.02389 2.05731 R24 2.03008 0.00791 0.00000 0.02470 0.02471 2.05479 A1 2.07695 0.00103 0.00000 -0.00591 -0.00648 2.07047 A2 2.07490 -0.00019 0.00000 -0.00981 -0.01026 2.06465 A3 1.77734 0.00064 0.00000 0.01974 0.01977 1.79711 A4 2.22199 0.00190 0.00000 0.02158 0.02147 2.24346 A5 1.57922 -0.00020 0.00000 0.01929 0.01939 1.59861 A6 1.98647 -0.00098 0.00000 -0.01524 -0.01579 1.97068 A7 1.52006 -0.00124 0.00000 0.01818 0.01809 1.53815 A8 1.49327 -0.00021 0.00000 0.01836 0.01838 1.51164 A9 1.43574 -0.00103 0.00000 0.00950 0.00962 1.44536 A10 2.14093 0.00098 0.00000 0.01668 0.01660 2.15753 A11 0.76075 0.00228 0.00000 0.00448 0.00426 0.76501 A12 2.10331 -0.00009 0.00000 -0.00426 -0.00482 2.09849 A13 2.06277 -0.00005 0.00000 -0.00561 -0.00590 2.05687 A14 2.06273 -0.00004 0.00000 -0.00557 -0.00587 2.05687 A15 2.07672 0.00103 0.00000 -0.00569 -0.00625 2.07047 A16 2.07456 -0.00017 0.00000 -0.00947 -0.00991 2.06466 A17 1.77782 0.00063 0.00000 0.01931 0.01935 1.79716 A18 2.22264 0.00188 0.00000 0.02098 0.02087 2.24352 A19 1.57983 -0.00020 0.00000 0.01883 0.01893 1.59876 A20 1.98651 -0.00100 0.00000 -0.01528 -0.01580 1.97071 A21 1.52025 -0.00121 0.00000 0.01802 0.01793 1.53818 A22 1.49298 -0.00020 0.00000 0.01847 0.01848 1.51146 A23 1.43585 -0.00102 0.00000 0.00923 0.00935 1.44520 A24 2.14146 0.00098 0.00000 0.01609 0.01601 2.15747 A25 0.76102 0.00225 0.00000 0.00422 0.00401 0.76503 A26 1.77779 0.00064 0.00000 0.01933 0.01937 1.79716 A27 0.76103 0.00225 0.00000 0.00422 0.00400 0.76503 A28 2.22260 0.00188 0.00000 0.02102 0.02092 2.24352 A29 1.52015 -0.00121 0.00000 0.01810 0.01802 1.53817 A30 1.43587 -0.00102 0.00000 0.00922 0.00934 1.44521 A31 1.57985 -0.00020 0.00000 0.01881 0.01891 1.59876 A32 1.49289 -0.00020 0.00000 0.01854 0.01856 1.51145 A33 2.14151 0.00097 0.00000 0.01606 0.01598 2.15748 A34 2.07692 0.00101 0.00000 -0.00588 -0.00643 2.07048 A35 2.07446 -0.00016 0.00000 -0.00938 -0.00981 2.06465 A36 1.98647 -0.00100 0.00000 -0.01523 -0.01575 1.97071 A37 2.10331 -0.00010 0.00000 -0.00426 -0.00483 2.09849 A38 2.06274 -0.00004 0.00000 -0.00558 -0.00587 2.05687 A39 2.06276 -0.00004 0.00000 -0.00560 -0.00589 2.05687 A40 1.77737 0.00064 0.00000 0.01971 0.01974 1.79712 A41 0.76074 0.00228 0.00000 0.00448 0.00427 0.76501 A42 2.22198 0.00191 0.00000 0.02158 0.02148 2.24346 A43 1.51993 -0.00123 0.00000 0.01829 0.01821 1.53813 A44 1.43590 -0.00103 0.00000 0.00937 0.00949 1.44539 A45 1.57928 -0.00021 0.00000 0.01923 0.01933 1.59861 A46 1.49310 -0.00021 0.00000 0.01850 0.01852 1.51161 A47 2.14111 0.00098 0.00000 0.01653 0.01645 2.15756 A48 2.07711 0.00101 0.00000 -0.00606 -0.00663 2.07048 A49 2.07474 -0.00017 0.00000 -0.00966 -0.01011 2.06464 A50 1.98646 -0.00098 0.00000 -0.01523 -0.01577 1.97068 D1 -3.10284 -0.00010 0.00000 -0.00287 -0.00275 -3.10559 D2 -0.31568 -0.00068 0.00000 -0.05252 -0.05236 -0.36804 D3 0.62490 0.00047 0.00000 0.05885 0.05859 0.68349 D4 -2.87112 -0.00010 0.00000 0.00920 0.00898 -2.86214 D5 -1.19493 0.00121 0.00000 0.03637 0.03642 -1.15851 D6 1.59224 0.00064 0.00000 -0.01327 -0.01319 1.57904 D7 -1.17496 0.00072 0.00000 0.03785 0.03788 -1.13708 D8 1.61220 0.00015 0.00000 -0.01179 -0.01173 1.60047 D9 -1.61604 -0.00050 0.00000 0.02907 0.02902 -1.58701 D10 1.17113 -0.00107 0.00000 -0.02057 -0.02059 1.15054 D11 0.95967 -0.00041 0.00000 -0.01125 -0.01149 0.94818 D12 3.10297 0.00012 0.00000 0.00255 0.00243 3.10540 D13 -0.62573 -0.00047 0.00000 -0.05812 -0.05787 -0.68360 D14 1.19483 -0.00121 0.00000 -0.03640 -0.03644 1.15838 D15 1.17447 -0.00072 0.00000 -0.03765 -0.03768 1.13680 D16 1.61614 0.00050 0.00000 -0.02924 -0.02919 1.58695 D17 0.31579 0.00069 0.00000 0.05220 0.05205 0.36784 D18 2.87028 0.00010 0.00000 -0.00846 -0.00825 2.86203 D19 -1.59235 -0.00064 0.00000 0.01325 0.01318 -1.57917 D20 -1.61270 -0.00014 0.00000 0.01200 0.01194 -1.60076 D21 -1.17103 0.00108 0.00000 0.02041 0.02043 -1.15061 D22 -0.95903 0.00041 0.00000 0.01088 0.01112 -0.94790 D23 1.19482 -0.00121 0.00000 -0.03639 -0.03643 1.15839 D24 -1.59233 -0.00063 0.00000 0.01324 0.01317 -1.57917 D25 1.17438 -0.00071 0.00000 -0.03756 -0.03758 1.13679 D26 -1.61278 -0.00013 0.00000 0.01207 0.01202 -1.60076 D27 1.61616 0.00050 0.00000 -0.02926 -0.02921 1.58696 D28 -1.17099 0.00107 0.00000 0.02038 0.02040 -1.15059 D29 3.10289 0.00012 0.00000 0.00263 0.00251 3.10540 D30 0.31574 0.00069 0.00000 0.05226 0.05211 0.36784 D31 -0.62573 -0.00048 0.00000 -0.05812 -0.05787 -0.68360 D32 2.87031 0.00010 0.00000 -0.00848 -0.00827 2.86203 D33 -1.19495 0.00122 0.00000 0.03639 0.03643 -1.15852 D34 -1.17491 0.00071 0.00000 0.03780 0.03783 -1.13708 D35 -1.61610 -0.00050 0.00000 0.02913 0.02908 -1.58702 D36 -3.10274 -0.00010 0.00000 -0.00295 -0.00282 -3.10557 D37 0.62502 0.00047 0.00000 0.05874 0.05849 0.68352 D38 1.59220 0.00064 0.00000 -0.01324 -0.01316 1.57903 D39 1.61223 0.00014 0.00000 -0.01183 -0.01177 1.60047 D40 1.17105 -0.00107 0.00000 -0.02050 -0.02052 1.15053 D41 -0.31559 -0.00068 0.00000 -0.05258 -0.05242 -0.36802 D42 -2.87101 -0.00010 0.00000 0.00911 0.00890 -2.86212 Item Value Threshold Converged? Maximum Force 0.012719 0.000450 NO RMS Force 0.003460 0.000300 NO Maximum Displacement 0.037290 0.001800 NO RMS Displacement 0.013919 0.001200 NO Predicted change in Energy=-2.349684D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967430 -1.217290 -0.250382 2 6 0 1.428841 0.000155 0.275379 3 1 0 1.316484 -2.145338 0.199193 4 1 0 0.827722 -1.294290 -1.325960 5 6 0 0.967184 1.217549 -0.250275 6 1 0 1.818266 0.000152 1.293031 7 1 0 1.315915 2.145639 0.199501 8 1 0 0.827550 1.294660 -1.325865 9 6 0 -0.967469 1.217317 0.250277 10 6 0 -1.428827 -0.000199 -0.275362 11 1 0 -1.316412 2.145320 -0.199506 12 1 0 -0.827863 1.294468 1.325867 13 6 0 -0.967119 -1.217520 0.250418 14 1 0 -1.818245 -0.000313 -1.293017 15 1 0 -1.315920 -2.145664 -0.199150 16 1 0 -0.827419 -1.294466 1.326004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404100 0.000000 3 H 1.088682 2.149783 0.000000 4 H 1.087343 2.145045 1.813632 0.000000 5 C 2.434839 1.404097 3.410724 2.736035 0.000000 6 H 2.142011 1.089618 2.459958 3.084781 2.142007 7 H 3.410738 2.149794 4.290977 3.794533 1.088698 8 H 2.736078 2.145058 3.794528 2.588951 1.087353 9 C 3.149889 2.687827 4.065279 3.466324 1.998358 10 C 2.687747 2.910255 3.516185 2.805431 2.687826 11 H 4.065178 3.516200 5.049836 4.206795 2.465390 12 H 3.466492 2.805617 4.207122 4.058918 2.390049 13 C 1.998320 2.687746 2.465423 2.390045 3.149887 14 H 3.213738 3.606028 4.080974 2.945608 3.213894 15 H 2.465399 3.516167 2.662373 2.567049 4.065265 16 H 2.390070 2.805453 2.567101 3.126085 3.466335 6 7 8 9 10 6 H 0.000000 7 H 2.459935 0.000000 8 H 3.084783 1.813672 0.000000 9 C 3.213899 2.465401 2.390041 0.000000 10 C 3.606033 3.516209 2.805612 1.404098 0.000000 11 H 4.081130 2.662397 2.566882 1.088695 2.149800 12 H 2.945901 2.566900 3.126032 1.087353 2.145053 13 C 3.213742 4.065179 3.466491 2.434837 1.404098 14 H 4.462271 4.081137 2.945890 2.142008 1.089618 15 H 4.080962 5.049828 4.207111 3.410724 2.149785 16 H 2.945637 4.206806 4.058929 2.736029 2.145039 11 12 13 14 15 11 H 0.000000 12 H 1.813669 0.000000 13 C 3.410738 2.736068 0.000000 14 H 2.459947 3.084780 2.142009 0.000000 15 H 4.290984 3.794520 1.088680 2.459961 0.000000 16 H 3.794525 2.588934 1.087346 3.084776 1.813633 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 0.965917 -1.217403 -0.255625 2 6 0 1.430302 -0.000015 0.267641 3 1 0 1.317291 -2.145494 0.192051 4 1 0 0.820388 -1.294381 -1.330432 5 6 0 0.965948 1.217436 -0.255502 6 1 0 1.825223 -0.000068 1.283174 7 1 0 1.317211 2.145483 0.192388 8 1 0 0.820511 1.294570 -1.330320 9 6 0 -0.965970 1.217420 0.255501 10 6 0 -1.430302 -0.000040 -0.267643 11 1 0 -1.317235 2.145465 -0.192384 12 1 0 -0.820543 1.294548 1.330322 13 6 0 -0.965896 -1.217417 0.255626 14 1 0 -1.825216 -0.000103 -1.283178 15 1 0 -1.317228 -2.145518 -0.192055 16 1 0 -0.820393 -1.294386 1.330441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5166863 4.0184677 2.4440611 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1961623683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556886841 A.U. after 11 cycles Convg = 0.7633D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001435440 -0.000245761 0.000844212 2 6 0.001917964 0.000006084 -0.001127471 3 1 0.000331400 -0.000415507 0.000117726 4 1 0.000146735 -0.000069354 -0.000496067 5 6 -0.001430550 0.000249844 0.000842048 6 1 -0.000226945 -0.000000704 0.000634569 7 1 0.000331910 0.000406156 0.000109045 8 1 0.000147493 0.000069661 -0.000488560 9 6 0.001431219 0.000247443 -0.000839652 10 6 -0.001918413 0.000007629 0.001125184 11 1 -0.000333555 0.000407344 -0.000110316 12 1 -0.000146895 0.000070084 0.000488281 13 6 0.001436415 -0.000246296 -0.000840229 14 1 0.000227249 -0.000000462 -0.000634915 15 1 -0.000333306 -0.000416244 -0.000117906 16 1 -0.000145282 -0.000069917 0.000494050 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918413 RMS 0.000712170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000821820 RMS 0.000226134 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 --- -0.01879 0.00468 0.00598 0.00601 0.00684 Eigenvalues --- 0.01413 0.01468 0.01659 0.01741 0.01965 Eigenvalues --- 0.02004 0.02194 0.02231 0.02262 0.02436 Eigenvalues --- 0.04114 0.05690 0.06674 0.07342 0.07738 Eigenvalues --- 0.08715 0.08820 0.09131 0.09294 0.11263 Eigenvalues --- 0.11486 0.11978 0.13901 0.28096 0.28254 Eigenvalues --- 0.30260 0.30942 0.31387 0.32021 0.32895 Eigenvalues --- 0.35645 0.37418 0.37707 0.38026 0.42269 Eigenvalues --- 0.49329 0.51681 Eigenvectors required to have negative eigenvalues: R13 R4 R9 R5 R16 1 0.36183 -0.36167 -0.22710 -0.22704 0.22702 R14 R17 R15 R6 R10 1 0.22698 0.13792 0.13792 -0.13777 -0.13775 RFO step: Lambda0=2.285455956D-10 Lambda=-1.61854050D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00515835 RMS(Int)= 0.00008217 Iteration 2 RMS(Cart)= 0.00005262 RMS(Int)= 0.00005445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65336 0.00082 0.00000 0.00527 0.00527 2.65864 R2 2.05731 0.00040 0.00000 0.00220 0.00220 2.05951 R3 2.05478 0.00042 0.00000 0.00224 0.00224 2.05702 R4 3.77628 -0.00030 0.00000 -0.04695 -0.04696 3.72931 R5 4.65893 0.00011 0.00000 -0.02978 -0.02978 4.62915 R6 4.51658 0.00002 0.00000 -0.02447 -0.02446 4.49212 R7 2.65336 0.00082 0.00000 0.00527 0.00527 2.65863 R8 2.05908 0.00051 0.00000 0.00187 0.00187 2.06095 R9 4.65898 0.00011 0.00000 -0.02983 -0.02983 4.62915 R10 4.51653 0.00002 0.00000 -0.02443 -0.02442 4.49211 R11 2.05734 0.00039 0.00000 0.00217 0.00216 2.05951 R12 2.05480 0.00041 0.00000 0.00222 0.00221 2.05701 R13 3.77635 -0.00030 0.00000 -0.04699 -0.04700 3.72935 R14 4.65891 0.00011 0.00000 -0.02973 -0.02973 4.62918 R15 4.51654 0.00002 0.00000 -0.02443 -0.02442 4.49212 R16 4.65893 0.00011 0.00000 -0.02975 -0.02975 4.62918 R17 4.51652 0.00002 0.00000 -0.02441 -0.02440 4.49212 R18 2.65336 0.00081 0.00000 0.00527 0.00527 2.65863 R19 2.05733 0.00039 0.00000 0.00217 0.00217 2.05951 R20 2.05480 0.00041 0.00000 0.00222 0.00221 2.05701 R21 2.65336 0.00082 0.00000 0.00528 0.00528 2.65864 R22 2.05908 0.00051 0.00000 0.00187 0.00187 2.06095 R23 2.05731 0.00040 0.00000 0.00221 0.00220 2.05951 R24 2.05479 0.00042 0.00000 0.00224 0.00223 2.05701 A1 2.07047 0.00002 0.00000 -0.00541 -0.00550 2.06497 A2 2.06465 -0.00007 0.00000 -0.00476 -0.00490 2.05974 A3 1.79711 0.00009 0.00000 0.00975 0.00977 1.80688 A4 2.24346 0.00016 0.00000 0.01255 0.01257 2.25604 A5 1.59861 0.00006 0.00000 0.00984 0.00988 1.60849 A6 1.97068 -0.00008 0.00000 -0.00594 -0.00608 1.96461 A7 1.53815 0.00001 0.00000 0.00576 0.00575 1.54390 A8 1.51164 0.00004 0.00000 0.00313 0.00312 1.51477 A9 1.44536 0.00000 0.00000 0.00565 0.00565 1.45101 A10 2.15753 0.00013 0.00000 0.01165 0.01164 2.16918 A11 0.76501 0.00013 0.00000 0.00409 0.00407 0.76908 A12 2.09849 0.00002 0.00000 -0.00402 -0.00419 2.09430 A13 2.05687 -0.00005 0.00000 -0.00301 -0.00312 2.05376 A14 2.05687 -0.00005 0.00000 -0.00301 -0.00311 2.05376 A15 2.07047 0.00002 0.00000 -0.00541 -0.00550 2.06497 A16 2.06466 -0.00007 0.00000 -0.00477 -0.00491 2.05974 A17 1.79716 0.00009 0.00000 0.00971 0.00973 1.80689 A18 2.24352 0.00015 0.00000 0.01249 0.01251 2.25603 A19 1.59876 0.00006 0.00000 0.00971 0.00975 1.60851 A20 1.97071 -0.00008 0.00000 -0.00597 -0.00611 1.96461 A21 1.53818 0.00002 0.00000 0.00575 0.00574 1.54392 A22 1.51146 0.00004 0.00000 0.00330 0.00330 1.51476 A23 1.44520 0.00000 0.00000 0.00578 0.00579 1.45099 A24 2.15747 0.00013 0.00000 0.01170 0.01169 2.16916 A25 0.76503 0.00012 0.00000 0.00406 0.00404 0.76907 A26 1.79716 0.00009 0.00000 0.00971 0.00973 1.80689 A27 0.76503 0.00012 0.00000 0.00406 0.00404 0.76907 A28 2.24352 0.00015 0.00000 0.01250 0.01252 2.25603 A29 1.53817 0.00002 0.00000 0.00576 0.00575 1.54392 A30 1.44521 0.00000 0.00000 0.00577 0.00578 1.45099 A31 1.59876 0.00006 0.00000 0.00971 0.00975 1.60851 A32 1.51145 0.00004 0.00000 0.00331 0.00331 1.51476 A33 2.15748 0.00013 0.00000 0.01168 0.01168 2.16916 A34 2.07048 0.00002 0.00000 -0.00542 -0.00551 2.06497 A35 2.06465 -0.00007 0.00000 -0.00476 -0.00490 2.05974 A36 1.97071 -0.00008 0.00000 -0.00597 -0.00611 1.96461 A37 2.09849 0.00002 0.00000 -0.00402 -0.00419 2.09430 A38 2.05687 -0.00005 0.00000 -0.00301 -0.00311 2.05376 A39 2.05687 -0.00005 0.00000 -0.00301 -0.00312 2.05376 A40 1.79712 0.00009 0.00000 0.00975 0.00977 1.80688 A41 0.76501 0.00013 0.00000 0.00409 0.00407 0.76908 A42 2.24346 0.00016 0.00000 0.01256 0.01258 2.25604 A43 1.53813 0.00001 0.00000 0.00578 0.00577 1.54391 A44 1.44539 0.00000 0.00000 0.00562 0.00563 1.45101 A45 1.59861 0.00006 0.00000 0.00984 0.00988 1.60849 A46 1.51161 0.00004 0.00000 0.00315 0.00315 1.51477 A47 2.15756 0.00013 0.00000 0.01163 0.01162 2.16918 A48 2.07048 0.00002 0.00000 -0.00542 -0.00551 2.06497 A49 2.06464 -0.00007 0.00000 -0.00475 -0.00489 2.05974 A50 1.97068 -0.00008 0.00000 -0.00594 -0.00608 1.96461 D1 -3.10559 0.00001 0.00000 0.00495 0.00497 -3.10062 D2 -0.36804 -0.00021 0.00000 -0.02299 -0.02295 -0.39098 D3 0.68349 0.00025 0.00000 0.03312 0.03306 0.71656 D4 -2.86214 0.00002 0.00000 0.00518 0.00515 -2.85699 D5 -1.15851 0.00018 0.00000 0.01748 0.01745 -1.14106 D6 1.57904 -0.00004 0.00000 -0.01046 -0.01046 1.56858 D7 -1.13708 0.00019 0.00000 0.01976 0.01977 -1.11731 D8 1.60047 -0.00003 0.00000 -0.00818 -0.00814 1.59233 D9 -1.58701 0.00008 0.00000 0.01388 0.01383 -1.57318 D10 1.15054 -0.00014 0.00000 -0.01406 -0.01408 1.13646 D11 0.94818 -0.00010 0.00000 -0.00435 -0.00437 0.94381 D12 3.10540 -0.00001 0.00000 -0.00478 -0.00479 3.10061 D13 -0.68360 -0.00025 0.00000 -0.03302 -0.03297 -0.71657 D14 1.15838 -0.00018 0.00000 -0.01737 -0.01735 1.14104 D15 1.13680 -0.00019 0.00000 -0.01952 -0.01953 1.11726 D16 1.58695 -0.00008 0.00000 -0.01383 -0.01379 1.57316 D17 0.36784 0.00022 0.00000 0.02316 0.02312 0.39097 D18 2.86203 -0.00002 0.00000 -0.00508 -0.00505 2.85698 D19 -1.57917 0.00004 0.00000 0.01057 0.01057 -1.56860 D20 -1.60076 0.00003 0.00000 0.00842 0.00838 -1.59238 D21 -1.15061 0.00014 0.00000 0.01411 0.01413 -1.13648 D22 -0.94790 0.00010 0.00000 0.00411 0.00414 -0.94377 D23 1.15839 -0.00018 0.00000 -0.01737 -0.01735 1.14104 D24 -1.57917 0.00004 0.00000 0.01056 0.01056 -1.56860 D25 1.13679 -0.00019 0.00000 -0.01952 -0.01953 1.11726 D26 -1.60076 0.00003 0.00000 0.00841 0.00838 -1.59238 D27 1.58696 -0.00008 0.00000 -0.01384 -0.01379 1.57316 D28 -1.15059 0.00014 0.00000 0.01409 0.01412 -1.13648 D29 3.10540 -0.00001 0.00000 -0.00477 -0.00479 3.10061 D30 0.36784 0.00022 0.00000 0.02316 0.02312 0.39097 D31 -0.68360 -0.00025 0.00000 -0.03302 -0.03296 -0.71656 D32 2.86203 -0.00002 0.00000 -0.00508 -0.00505 2.85698 D33 -1.15852 0.00018 0.00000 0.01748 0.01746 -1.14106 D34 -1.13708 0.00019 0.00000 0.01976 0.01978 -1.11731 D35 -1.58702 0.00008 0.00000 0.01389 0.01384 -1.57318 D36 -3.10557 0.00001 0.00000 0.00493 0.00494 -3.10062 D37 0.68352 0.00025 0.00000 0.03309 0.03304 0.71656 D38 1.57903 -0.00004 0.00000 -0.01045 -0.01045 1.56858 D39 1.60047 -0.00003 0.00000 -0.00817 -0.00813 1.59233 D40 1.15053 -0.00014 0.00000 -0.01404 -0.01407 1.13646 D41 -0.36802 -0.00022 0.00000 -0.02301 -0.02296 -0.39098 D42 -2.86212 0.00002 0.00000 0.00516 0.00513 -2.85699 Item Value Threshold Converged? Maximum Force 0.000822 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.022905 0.001800 NO RMS Displacement 0.005156 0.001200 NO Predicted change in Energy=-8.296150D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.955348 -1.218238 -0.247474 2 6 0 1.429714 0.000185 0.271911 3 1 0 1.312060 -2.145214 0.201118 4 1 0 0.825619 -1.298663 -1.325245 5 6 0 0.955065 1.218494 -0.247472 6 1 0 1.814362 0.000228 1.292435 7 1 0 1.311547 2.145551 0.201131 8 1 0 0.825327 1.298895 -1.325242 9 6 0 -0.955348 1.218263 0.247475 10 6 0 -1.429699 -0.000169 -0.271892 11 1 0 -1.312056 2.145227 -0.201139 12 1 0 -0.825628 1.298709 1.325244 13 6 0 -0.955036 -1.218469 0.247510 14 1 0 -1.814347 -0.000233 -1.292416 15 1 0 -1.311520 -2.145538 -0.201070 16 1 0 -0.825289 -1.298847 1.325282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406889 0.000000 3 H 1.089846 2.149788 0.000000 4 H 1.088526 2.145424 1.811921 0.000000 5 C 2.436732 1.406886 3.412215 2.741246 0.000000 6 H 2.143335 1.090607 2.458903 3.084961 2.143333 7 H 3.412213 2.149783 4.290765 3.798494 1.089843 8 H 2.741248 2.145421 3.798495 2.597557 1.088524 9 C 3.135645 2.678214 4.056632 3.461243 1.973487 10 C 2.678196 2.910663 3.513146 2.807507 2.678215 11 H 4.056620 3.513159 5.045362 4.206382 2.449657 12 H 3.461263 2.807533 4.206420 4.061779 2.377128 13 C 1.973468 2.678198 2.449639 2.377125 3.135647 14 H 3.201039 3.601535 4.075047 2.942179 3.201070 15 H 2.449639 3.513147 2.654228 2.558971 4.056633 16 H 2.377126 2.807510 2.558972 3.122626 3.461246 6 7 8 9 10 6 H 0.000000 7 H 2.458897 0.000000 8 H 3.084957 1.811919 0.000000 9 C 3.201069 2.449658 2.377129 0.000000 10 C 3.601534 3.513160 2.807535 1.406885 0.000000 11 H 4.075080 2.654264 2.558963 1.089843 2.149784 12 H 2.942223 2.558963 3.122616 1.088524 2.145420 13 C 3.201040 4.056621 3.461266 2.436732 1.406890 14 H 4.455220 4.075081 2.942226 2.143333 1.090607 15 H 4.075048 5.045364 4.206423 3.412215 2.149789 16 H 2.942181 4.206383 4.061782 2.741246 2.145423 11 12 13 14 15 11 H 0.000000 12 H 1.811919 0.000000 13 C 3.412214 2.741248 0.000000 14 H 2.458898 3.084957 2.143336 0.000000 15 H 4.290766 3.798495 1.089846 2.458903 0.000000 16 H 3.798494 2.597556 1.088525 3.084960 1.811921 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 0.953351 -1.218380 -0.254413 2 6 0 1.431641 -0.000027 0.261526 3 1 0 1.313177 -2.145409 0.191575 4 1 0 0.815798 -1.298780 -1.331215 5 6 0 0.953407 1.218352 -0.254394 6 1 0 1.823680 -0.000044 1.279234 7 1 0 1.313263 2.145356 0.191617 8 1 0 0.815868 1.298778 -1.331195 9 6 0 -0.953366 1.218383 0.254394 10 6 0 -1.431640 0.000021 -0.261526 11 1 0 -1.313189 2.145400 -0.191616 12 1 0 -0.815822 1.298803 1.331194 13 6 0 -0.953393 -1.218349 0.254413 14 1 0 -1.823680 0.000017 -1.279234 15 1 0 -1.313250 -2.145365 -0.191576 16 1 0 -0.815844 -1.298753 1.331215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152658 4.0593839 2.4558799 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5242224855 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556980341 A.U. after 11 cycles Convg = 0.2336D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210653 -0.000177592 0.000076921 2 6 0.000258448 0.000000140 -0.000010977 3 1 -0.000012557 0.000022556 -0.000017530 4 1 0.000016267 -0.000007774 0.000023129 5 6 -0.000208520 0.000175939 0.000075353 6 1 -0.000079252 -0.000000059 -0.000041109 7 1 -0.000012551 -0.000021153 -0.000016807 8 1 0.000015727 0.000007821 0.000022430 9 6 0.000208518 0.000175978 -0.000075110 10 6 -0.000258585 0.000000055 0.000010778 11 1 0.000012469 -0.000021250 0.000016756 12 1 -0.000015762 0.000007859 -0.000022431 13 6 0.000210693 -0.000177105 -0.000077269 14 1 0.000079307 -0.000000085 0.000041155 15 1 0.000012562 0.000022552 0.000017532 16 1 -0.000016110 -0.000007883 -0.000022820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258585 RMS 0.000100069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000161065 RMS 0.000035538 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 --- -0.01879 0.00403 0.00598 0.00601 0.00683 Eigenvalues --- 0.01413 0.01468 0.01658 0.01741 0.01952 Eigenvalues --- 0.02003 0.02193 0.02231 0.02261 0.02435 Eigenvalues --- 0.04113 0.05688 0.06670 0.07335 0.07730 Eigenvalues --- 0.08705 0.08814 0.09125 0.09289 0.11254 Eigenvalues --- 0.11456 0.11948 0.13887 0.28092 0.28250 Eigenvalues --- 0.30257 0.30943 0.31380 0.32016 0.32891 Eigenvalues --- 0.35636 0.37409 0.37707 0.38023 0.42264 Eigenvalues --- 0.49328 0.51596 Eigenvectors required to have negative eigenvalues: R13 R4 R9 R5 R16 1 0.36238 -0.36237 -0.22704 -0.22698 0.22685 R14 R17 R15 R6 R10 1 0.22681 0.13823 0.13822 -0.13816 -0.13814 RFO step: Lambda0=5.368967597D-11 Lambda=-5.54759483D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138240 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65864 0.00016 0.00000 0.00114 0.00114 2.65978 R2 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R3 2.05702 -0.00001 0.00000 0.00012 0.00012 2.05713 R4 3.72931 -0.00004 0.00000 -0.01125 -0.01125 3.71806 R5 4.62915 -0.00003 0.00000 -0.00838 -0.00837 4.62077 R6 4.49212 -0.00002 0.00000 -0.00673 -0.00673 4.48539 R7 2.65863 0.00016 0.00000 0.00115 0.00115 2.65978 R8 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R9 4.62915 -0.00003 0.00000 -0.00837 -0.00837 4.62077 R10 4.49211 -0.00002 0.00000 -0.00673 -0.00673 4.48539 R11 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R12 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R13 3.72935 -0.00004 0.00000 -0.01129 -0.01129 3.71806 R14 4.62918 -0.00003 0.00000 -0.00841 -0.00841 4.62077 R15 4.49212 -0.00002 0.00000 -0.00673 -0.00673 4.48539 R16 4.62918 -0.00003 0.00000 -0.00841 -0.00841 4.62077 R17 4.49212 -0.00002 0.00000 -0.00673 -0.00673 4.48539 R18 2.65863 0.00016 0.00000 0.00115 0.00115 2.65978 R19 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R20 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R21 2.65864 0.00016 0.00000 0.00114 0.00114 2.65978 R22 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R23 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R24 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 A1 2.06497 0.00001 0.00000 -0.00105 -0.00106 2.06391 A2 2.05974 -0.00001 0.00000 -0.00087 -0.00087 2.05887 A3 1.80688 0.00000 0.00000 0.00189 0.00189 1.80878 A4 2.25604 0.00000 0.00000 0.00265 0.00265 2.25869 A5 1.60849 0.00001 0.00000 0.00195 0.00195 1.61044 A6 1.96461 -0.00002 0.00000 -0.00120 -0.00121 1.96340 A7 1.54390 0.00001 0.00000 0.00084 0.00084 1.54475 A8 1.51477 0.00000 0.00000 0.00015 0.00015 1.51492 A9 1.45101 0.00001 0.00000 0.00091 0.00091 1.45192 A10 2.16918 0.00001 0.00000 0.00242 0.00242 2.17160 A11 0.76908 0.00000 0.00000 0.00107 0.00107 0.77014 A12 2.09430 0.00004 0.00000 -0.00075 -0.00076 2.09354 A13 2.05376 -0.00002 0.00000 -0.00063 -0.00063 2.05312 A14 2.05376 -0.00002 0.00000 -0.00063 -0.00063 2.05312 A15 2.06497 0.00001 0.00000 -0.00105 -0.00106 2.06391 A16 2.05974 -0.00001 0.00000 -0.00087 -0.00088 2.05887 A17 1.80689 0.00000 0.00000 0.00189 0.00189 1.80878 A18 2.25603 0.00000 0.00000 0.00265 0.00265 2.25869 A19 1.60851 0.00001 0.00000 0.00193 0.00193 1.61044 A20 1.96461 -0.00002 0.00000 -0.00120 -0.00121 1.96340 A21 1.54392 0.00001 0.00000 0.00082 0.00082 1.54475 A22 1.51476 0.00000 0.00000 0.00016 0.00016 1.51492 A23 1.45099 0.00001 0.00000 0.00093 0.00093 1.45192 A24 2.16916 0.00001 0.00000 0.00244 0.00244 2.17160 A25 0.76907 0.00000 0.00000 0.00107 0.00107 0.77014 A26 1.80689 0.00000 0.00000 0.00189 0.00189 1.80878 A27 0.76907 0.00000 0.00000 0.00107 0.00107 0.77014 A28 2.25603 0.00000 0.00000 0.00265 0.00265 2.25869 A29 1.54392 0.00001 0.00000 0.00082 0.00082 1.54475 A30 1.45099 0.00001 0.00000 0.00093 0.00093 1.45192 A31 1.60851 0.00001 0.00000 0.00193 0.00193 1.61044 A32 1.51476 0.00000 0.00000 0.00016 0.00016 1.51492 A33 2.16916 0.00001 0.00000 0.00244 0.00244 2.17160 A34 2.06497 0.00001 0.00000 -0.00106 -0.00106 2.06391 A35 2.05974 -0.00001 0.00000 -0.00087 -0.00088 2.05887 A36 1.96461 -0.00002 0.00000 -0.00120 -0.00121 1.96340 A37 2.09430 0.00004 0.00000 -0.00075 -0.00076 2.09354 A38 2.05376 -0.00002 0.00000 -0.00063 -0.00063 2.05312 A39 2.05376 -0.00002 0.00000 -0.00063 -0.00063 2.05312 A40 1.80688 0.00000 0.00000 0.00189 0.00189 1.80878 A41 0.76908 0.00000 0.00000 0.00107 0.00107 0.77014 A42 2.25604 0.00000 0.00000 0.00265 0.00265 2.25869 A43 1.54391 0.00001 0.00000 0.00084 0.00084 1.54475 A44 1.45101 0.00001 0.00000 0.00091 0.00091 1.45192 A45 1.60849 0.00001 0.00000 0.00195 0.00195 1.61044 A46 1.51477 0.00000 0.00000 0.00015 0.00015 1.51492 A47 2.16918 0.00001 0.00000 0.00242 0.00242 2.17160 A48 2.06497 0.00001 0.00000 -0.00105 -0.00106 2.06391 A49 2.05974 -0.00001 0.00000 -0.00087 -0.00087 2.05887 A50 1.96461 -0.00002 0.00000 -0.00120 -0.00121 1.96340 D1 -3.10062 0.00000 0.00000 0.00134 0.00134 -3.09928 D2 -0.39098 -0.00003 0.00000 -0.00385 -0.00385 -0.39484 D3 0.71656 0.00003 0.00000 0.00655 0.00655 0.72311 D4 -2.85699 0.00000 0.00000 0.00136 0.00136 -2.85563 D5 -1.14106 0.00001 0.00000 0.00343 0.00342 -1.13764 D6 1.56858 -0.00001 0.00000 -0.00177 -0.00177 1.56681 D7 -1.11731 0.00003 0.00000 0.00401 0.00401 -1.11330 D8 1.59233 0.00000 0.00000 -0.00119 -0.00119 1.59114 D9 -1.57318 0.00001 0.00000 0.00254 0.00254 -1.57064 D10 1.13646 -0.00002 0.00000 -0.00265 -0.00265 1.13381 D11 0.94381 -0.00004 0.00000 -0.00096 -0.00096 0.94285 D12 3.10061 0.00000 0.00000 -0.00132 -0.00132 3.09928 D13 -0.71657 -0.00003 0.00000 -0.00654 -0.00654 -0.72311 D14 1.14104 -0.00001 0.00000 -0.00340 -0.00340 1.13764 D15 1.11726 -0.00003 0.00000 -0.00396 -0.00396 1.11331 D16 1.57316 -0.00001 0.00000 -0.00253 -0.00252 1.57064 D17 0.39097 0.00003 0.00000 0.00387 0.00387 0.39484 D18 2.85698 0.00000 0.00000 -0.00135 -0.00135 2.85563 D19 -1.56860 0.00001 0.00000 0.00179 0.00179 -1.56681 D20 -1.59238 0.00000 0.00000 0.00124 0.00124 -1.59114 D21 -1.13648 0.00002 0.00000 0.00267 0.00267 -1.13381 D22 -0.94377 0.00004 0.00000 0.00091 0.00091 -0.94285 D23 1.14104 -0.00001 0.00000 -0.00340 -0.00340 1.13764 D24 -1.56860 0.00001 0.00000 0.00179 0.00179 -1.56681 D25 1.11726 -0.00003 0.00000 -0.00396 -0.00396 1.11331 D26 -1.59238 0.00000 0.00000 0.00124 0.00124 -1.59114 D27 1.57316 -0.00001 0.00000 -0.00253 -0.00252 1.57064 D28 -1.13648 0.00002 0.00000 0.00267 0.00267 -1.13381 D29 3.10061 0.00000 0.00000 -0.00132 -0.00132 3.09928 D30 0.39097 0.00003 0.00000 0.00387 0.00387 0.39484 D31 -0.71656 -0.00003 0.00000 -0.00655 -0.00654 -0.72311 D32 2.85698 0.00000 0.00000 -0.00135 -0.00135 2.85563 D33 -1.14106 0.00001 0.00000 0.00342 0.00342 -1.13764 D34 -1.11731 0.00003 0.00000 0.00400 0.00401 -1.11330 D35 -1.57318 0.00001 0.00000 0.00254 0.00254 -1.57064 D36 -3.10062 0.00000 0.00000 0.00134 0.00134 -3.09928 D37 0.71656 0.00003 0.00000 0.00655 0.00655 0.72311 D38 1.56858 -0.00001 0.00000 -0.00177 -0.00177 1.56681 D39 1.59233 0.00000 0.00000 -0.00119 -0.00119 1.59114 D40 1.13646 -0.00002 0.00000 -0.00265 -0.00266 1.13381 D41 -0.39098 -0.00003 0.00000 -0.00386 -0.00386 -0.39484 D42 -2.85699 0.00000 0.00000 0.00136 0.00136 -2.85563 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005519 0.001800 NO RMS Displacement 0.001382 0.001200 NO Predicted change in Energy=-2.773717D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952444 -1.218499 -0.246815 2 6 0 1.429349 0.000188 0.271261 3 1 0 1.310360 -2.145085 0.201714 4 1 0 0.824691 -1.299786 -1.324820 5 6 0 0.952144 1.218752 -0.246832 6 1 0 1.813245 0.000242 1.291996 7 1 0 1.309835 2.145430 0.201684 8 1 0 0.824373 1.299991 -1.324837 9 6 0 -0.952428 1.218522 0.246835 10 6 0 -1.429335 -0.000165 -0.271241 11 1 0 -1.310344 2.145107 -0.201693 12 1 0 -0.824676 1.299807 1.324839 13 6 0 -0.952131 -1.218729 0.246851 14 1 0 -1.813230 -0.000218 -1.291976 15 1 0 -1.309820 -2.145408 -0.201666 16 1 0 -0.824358 -1.299970 1.324856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407494 0.000000 3 H 1.089882 2.149696 0.000000 4 H 1.088587 2.145464 1.811273 0.000000 5 C 2.437251 1.407495 3.412464 2.742505 0.000000 6 H 2.143420 1.090539 2.458462 3.084645 2.143420 7 H 3.412463 2.149695 4.290515 3.799354 1.089882 8 H 2.742504 2.145463 3.799354 2.599777 1.088587 9 C 3.132299 2.675406 4.054146 3.459786 1.967512 10 C 2.675407 2.909705 3.511452 2.807075 2.675406 11 H 4.054146 3.511451 5.043469 4.205601 2.445205 12 H 3.459786 2.807075 4.205600 4.061895 2.373565 13 C 1.967514 2.675407 2.445207 2.373565 3.132299 14 H 3.197737 3.599727 4.072883 2.940847 3.197735 15 H 2.445207 3.511452 2.651049 2.555913 4.054145 16 H 2.373566 2.807075 2.555913 3.120920 3.459786 6 7 8 9 10 6 H 0.000000 7 H 2.458462 0.000000 8 H 3.084644 1.811272 0.000000 9 C 3.197736 2.445205 2.373565 0.000000 10 C 3.599727 3.511451 2.807075 1.407495 0.000000 11 H 4.072881 2.651047 2.555914 1.089882 2.149695 12 H 2.940846 2.555913 3.120921 1.088587 2.145463 13 C 3.197737 4.054145 3.459786 2.437251 1.407494 14 H 4.452890 4.072881 2.940846 2.143420 1.090539 15 H 4.072883 5.043469 4.205600 3.412464 2.149696 16 H 2.940847 4.205601 4.061894 2.742504 2.145464 11 12 13 14 15 11 H 0.000000 12 H 1.811272 0.000000 13 C 3.412463 2.742504 0.000000 14 H 2.458462 3.084644 2.143420 0.000000 15 H 4.290516 3.799354 1.089882 2.458462 0.000000 16 H 3.799354 2.599777 1.088587 3.084645 1.811273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950351 -1.218622 -0.254202 2 6 0 1.431400 0.000005 0.260172 3 1 0 1.311620 -2.145254 0.191536 4 1 0 0.814242 -1.299887 -1.331185 5 6 0 0.950342 1.218628 -0.254202 6 1 0 1.823190 0.000006 1.277903 7 1 0 1.311606 2.145262 0.191534 8 1 0 0.814234 1.299890 -1.331185 9 6 0 -0.950350 1.218622 0.254202 10 6 0 -1.431400 -0.000004 -0.260172 11 1 0 -1.311619 2.145254 -0.191535 12 1 0 -0.814242 1.299886 1.331185 13 6 0 -0.950343 -1.218628 0.254202 14 1 0 -1.823190 -0.000005 -1.277903 15 1 0 -1.311606 -2.145262 -0.191536 16 1 0 -0.814234 -1.299891 1.331184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148343 4.0709526 2.4592838 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6288195706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556983028 A.U. after 8 cycles Convg = 0.6460D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000569 -0.000028691 -0.000011545 2 6 0.000012046 -0.000000162 0.000037191 3 1 -0.000001145 0.000004991 0.000000403 4 1 0.000004325 0.000000074 0.000003777 5 6 -0.000000798 0.000028412 -0.000011530 6 1 -0.000004339 0.000000015 -0.000008048 7 1 -0.000001033 -0.000004607 0.000000618 8 1 0.000004202 -0.000000036 0.000003583 9 6 0.000000906 0.000028530 0.000011490 10 6 -0.000012044 -0.000000264 -0.000037195 11 1 0.000001025 -0.000004660 -0.000000589 12 1 -0.000004238 -0.000000048 -0.000003559 13 6 0.000000426 -0.000028625 0.000011477 14 1 0.000004339 -0.000000011 0.000008050 15 1 0.000001181 0.000005022 -0.000000408 16 1 -0.000004284 0.000000058 -0.000003714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037195 RMS 0.000012286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026618 RMS 0.000005298 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 --- -0.01878 0.00414 0.00598 0.00601 0.00684 Eigenvalues --- 0.01413 0.01467 0.01658 0.01741 0.01952 Eigenvalues --- 0.02004 0.02193 0.02231 0.02261 0.02433 Eigenvalues --- 0.04113 0.05685 0.06668 0.07334 0.07729 Eigenvalues --- 0.08703 0.08812 0.09123 0.09288 0.11252 Eigenvalues --- 0.11449 0.11941 0.13884 0.28091 0.28249 Eigenvalues --- 0.30256 0.30938 0.31379 0.32015 0.32890 Eigenvalues --- 0.35633 0.37407 0.37707 0.38018 0.42264 Eigenvalues --- 0.49328 0.51611 Eigenvectors required to have negative eigenvalues: R13 R4 R9 R5 R16 1 -0.36253 0.36245 0.22697 0.22692 -0.22684 R14 R17 R15 R6 R10 1 -0.22680 -0.13832 -0.13832 0.13821 0.13819 RFO step: Lambda0=6.232861449D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R2 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R3 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R4 3.71806 0.00000 0.00000 0.00018 0.00018 3.71824 R5 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R6 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R7 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R8 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R9 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R10 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R11 2.05958 0.00000 0.00000 -0.00001 -0.00001 2.05956 R12 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R13 3.71806 0.00000 0.00000 0.00018 0.00018 3.71824 R14 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R15 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R16 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R17 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R18 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R19 2.05958 0.00000 0.00000 -0.00001 -0.00001 2.05956 R20 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R21 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R22 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R23 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R24 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 A1 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A2 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A3 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A4 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A5 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A6 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A7 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A8 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A9 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A10 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A11 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A12 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A13 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A14 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A15 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 A16 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A17 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A18 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A19 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A22 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A23 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A24 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A25 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A26 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A27 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A28 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A29 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A30 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A31 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A32 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A33 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A34 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A35 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A36 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A37 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A38 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A39 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A40 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A41 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A43 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A44 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A45 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A46 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A47 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A48 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A49 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D2 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D3 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72302 D4 -2.85563 0.00000 0.00000 0.00003 0.00003 -2.85560 D5 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D6 1.56681 0.00000 0.00000 0.00006 0.00006 1.56687 D7 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11336 D8 1.59114 0.00000 0.00000 0.00006 0.00006 1.59121 D9 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D10 1.13381 0.00000 0.00000 0.00008 0.00008 1.13389 D11 0.94285 0.00000 0.00000 0.00001 0.00001 0.94286 D12 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D13 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D14 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D15 1.11331 0.00000 0.00000 0.00006 0.00006 1.11336 D16 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D17 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39476 D18 2.85563 0.00000 0.00000 -0.00003 -0.00003 2.85560 D19 -1.56681 0.00000 0.00000 -0.00006 -0.00006 -1.56687 D20 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D21 -1.13381 0.00000 0.00000 -0.00008 -0.00008 -1.13389 D22 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94286 D23 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D24 -1.56681 0.00000 0.00000 -0.00006 -0.00006 -1.56687 D25 1.11331 0.00000 0.00000 0.00006 0.00006 1.11336 D26 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D27 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D28 -1.13381 0.00000 0.00000 -0.00008 -0.00008 -1.13389 D29 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D30 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39476 D31 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D32 2.85563 0.00000 0.00000 -0.00003 -0.00003 2.85560 D33 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D34 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D35 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D36 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D37 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72302 D38 1.56681 0.00000 0.00000 0.00006 0.00006 1.56687 D39 1.59114 0.00000 0.00000 0.00006 0.00006 1.59121 D40 1.13381 0.00000 0.00000 0.00008 0.00008 1.13389 D41 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D42 -2.85563 0.00000 0.00000 0.00003 0.00003 -2.85560 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000105 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-4.683231D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,13) 1.9675 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4452 -DE/DX = 0.0 ! ! R6 R(1,16) 2.3736 -DE/DX = 0.0 ! ! R7 R(2,5) 1.4075 -DE/DX = 0.0 ! ! R8 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R9 R(3,13) 2.4452 -DE/DX = 0.0 ! ! R10 R(4,13) 2.3736 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R13 R(5,9) 1.9675 -DE/DX = 0.0 ! ! R14 R(5,11) 2.4452 -DE/DX = 0.0 ! ! R15 R(5,12) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,9) 2.4452 -DE/DX = 0.0 ! ! R17 R(8,9) 2.3736 -DE/DX = 0.0 ! ! R18 R(9,10) 1.4075 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0886 -DE/DX = 0.0 ! ! R21 R(10,13) 1.4075 -DE/DX = 0.0 ! ! R22 R(10,14) 1.0905 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2534 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9645 -DE/DX = 0.0 ! ! A3 A(2,1,13) 103.6352 -DE/DX = 0.0 ! ! A4 A(2,1,15) 129.4131 -DE/DX = 0.0 ! ! A5 A(2,1,16) 92.2715 -DE/DX = 0.0 ! ! A6 A(3,1,4) 112.4945 -DE/DX = 0.0 ! ! A7 A(3,1,15) 88.5075 -DE/DX = 0.0 ! ! A8 A(3,1,16) 86.7983 -DE/DX = 0.0 ! ! A9 A(4,1,15) 83.1888 -DE/DX = 0.0 ! ! A10 A(4,1,16) 124.4235 -DE/DX = 0.0 ! ! A11 A(15,1,16) 44.126 -DE/DX = 0.0 ! ! A12 A(1,2,5) 119.9511 -DE/DX = 0.0 ! ! A13 A(1,2,6) 117.6354 -DE/DX = 0.0 ! ! A14 A(5,2,6) 117.6354 -DE/DX = 0.0 ! ! A15 A(2,5,7) 118.2534 -DE/DX = 0.0 ! ! A16 A(2,5,8) 117.9644 -DE/DX = 0.0 ! ! A17 A(2,5,9) 103.6353 -DE/DX = 0.0 ! ! A18 A(2,5,11) 129.4132 -DE/DX = 0.0 ! ! A19 A(2,5,12) 92.2715 -DE/DX = 0.0 ! ! A20 A(7,5,8) 112.4945 -DE/DX = 0.0 ! ! A21 A(7,5,11) 88.5075 -DE/DX = 0.0 ! ! A22 A(7,5,12) 86.7983 -DE/DX = 0.0 ! ! A23 A(8,5,11) 83.189 -DE/DX = 0.0 ! ! A24 A(8,5,12) 124.4236 -DE/DX = 0.0 ! ! A25 A(11,5,12) 44.126 -DE/DX = 0.0 ! ! A26 A(5,9,10) 103.6352 -DE/DX = 0.0 ! ! A27 A(7,9,8) 44.126 -DE/DX = 0.0 ! ! A28 A(7,9,10) 129.4131 -DE/DX = 0.0 ! ! A29 A(7,9,11) 88.5075 -DE/DX = 0.0 ! ! A30 A(7,9,12) 83.189 -DE/DX = 0.0 ! ! A31 A(8,9,10) 92.2714 -DE/DX = 0.0 ! ! A32 A(8,9,11) 86.7983 -DE/DX = 0.0 ! ! A33 A(8,9,12) 124.4236 -DE/DX = 0.0 ! ! A34 A(10,9,11) 118.2534 -DE/DX = 0.0 ! ! A35 A(10,9,12) 117.9645 -DE/DX = 0.0 ! ! A36 A(11,9,12) 112.4945 -DE/DX = 0.0 ! ! A37 A(9,10,13) 119.9511 -DE/DX = 0.0 ! ! A38 A(9,10,14) 117.6354 -DE/DX = 0.0 ! ! A39 A(13,10,14) 117.6354 -DE/DX = 0.0 ! ! A40 A(1,13,10) 103.6352 -DE/DX = 0.0 ! ! A41 A(3,13,4) 44.126 -DE/DX = 0.0 ! ! A42 A(3,13,10) 129.4131 -DE/DX = 0.0 ! ! A43 A(3,13,15) 88.5076 -DE/DX = 0.0 ! ! A44 A(3,13,16) 83.1888 -DE/DX = 0.0 ! ! A45 A(4,13,10) 92.2715 -DE/DX = 0.0 ! ! A46 A(4,13,15) 86.7983 -DE/DX = 0.0 ! ! A47 A(4,13,16) 124.4235 -DE/DX = 0.0 ! ! A48 A(10,13,15) 118.2534 -DE/DX = 0.0 ! ! A49 A(10,13,16) 117.9645 -DE/DX = 0.0 ! ! A50 A(15,13,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.5758 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -22.6225 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 41.431 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -163.6157 -DE/DX = 0.0 ! ! D5 D(13,1,2,5) -65.1817 -DE/DX = 0.0 ! ! D6 D(13,1,2,6) 89.7716 -DE/DX = 0.0 ! ! D7 D(15,1,2,5) -63.7876 -DE/DX = 0.0 ! ! D8 D(15,1,2,6) 91.1657 -DE/DX = 0.0 ! ! D9 D(16,1,2,5) -89.9909 -DE/DX = 0.0 ! ! D10 D(16,1,2,6) 64.9624 -DE/DX = 0.0 ! ! D11 D(2,1,13,10) 54.0214 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 177.5759 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) -41.4311 -DE/DX = 0.0 ! ! D14 D(1,2,5,9) 65.1818 -DE/DX = 0.0 ! ! D15 D(1,2,5,11) 63.7877 -DE/DX = 0.0 ! ! D16 D(1,2,5,12) 89.991 -DE/DX = 0.0 ! ! D17 D(6,2,5,7) 22.6226 -DE/DX = 0.0 ! ! D18 D(6,2,5,8) 163.6156 -DE/DX = 0.0 ! ! D19 D(6,2,5,9) -89.7715 -DE/DX = 0.0 ! ! D20 D(6,2,5,11) -91.1656 -DE/DX = 0.0 ! ! D21 D(6,2,5,12) -64.9623 -DE/DX = 0.0 ! ! D22 D(2,5,9,10) -54.0215 -DE/DX = 0.0 ! ! D23 D(5,9,10,13) 65.1818 -DE/DX = 0.0 ! ! D24 D(5,9,10,14) -89.7716 -DE/DX = 0.0 ! ! D25 D(7,9,10,13) 63.7877 -DE/DX = 0.0 ! ! D26 D(7,9,10,14) -91.1656 -DE/DX = 0.0 ! ! D27 D(8,9,10,13) 89.991 -DE/DX = 0.0 ! ! D28 D(8,9,10,14) -64.9624 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) 177.5759 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) 22.6226 -DE/DX = 0.0 ! ! D31 D(12,9,10,13) -41.4311 -DE/DX = 0.0 ! ! D32 D(12,9,10,14) 163.6156 -DE/DX = 0.0 ! ! D33 D(9,10,13,1) -65.1817 -DE/DX = 0.0 ! ! D34 D(9,10,13,3) -63.7876 -DE/DX = 0.0 ! ! D35 D(9,10,13,4) -89.991 -DE/DX = 0.0 ! ! D36 D(9,10,13,15) -177.5758 -DE/DX = 0.0 ! ! D37 D(9,10,13,16) 41.431 -DE/DX = 0.0 ! ! D38 D(14,10,13,1) 89.7716 -DE/DX = 0.0 ! ! D39 D(14,10,13,3) 91.1657 -DE/DX = 0.0 ! ! D40 D(14,10,13,4) 64.9624 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) -22.6225 -DE/DX = 0.0 ! ! D42 D(14,10,13,16) -163.6156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952444 -1.218499 -0.246815 2 6 0 1.429349 0.000188 0.271261 3 1 0 1.310360 -2.145085 0.201714 4 1 0 0.824691 -1.299786 -1.324820 5 6 0 0.952144 1.218752 -0.246832 6 1 0 1.813245 0.000242 1.291996 7 1 0 1.309835 2.145430 0.201684 8 1 0 0.824373 1.299991 -1.324837 9 6 0 -0.952428 1.218522 0.246835 10 6 0 -1.429335 -0.000165 -0.271241 11 1 0 -1.310344 2.145107 -0.201693 12 1 0 -0.824676 1.299807 1.324839 13 6 0 -0.952131 -1.218729 0.246851 14 1 0 -1.813230 -0.000218 -1.291976 15 1 0 -1.309820 -2.145408 -0.201666 16 1 0 -0.824358 -1.299970 1.324856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407494 0.000000 3 H 1.089882 2.149696 0.000000 4 H 1.088587 2.145464 1.811273 0.000000 5 C 2.437251 1.407495 3.412464 2.742505 0.000000 6 H 2.143420 1.090539 2.458462 3.084645 2.143420 7 H 3.412463 2.149695 4.290515 3.799354 1.089882 8 H 2.742504 2.145463 3.799354 2.599777 1.088587 9 C 3.132299 2.675406 4.054146 3.459786 1.967512 10 C 2.675407 2.909705 3.511452 2.807075 2.675406 11 H 4.054146 3.511451 5.043469 4.205601 2.445205 12 H 3.459786 2.807075 4.205600 4.061895 2.373565 13 C 1.967514 2.675407 2.445207 2.373565 3.132299 14 H 3.197737 3.599727 4.072883 2.940847 3.197735 15 H 2.445207 3.511452 2.651049 2.555913 4.054145 16 H 2.373566 2.807075 2.555913 3.120920 3.459786 6 7 8 9 10 6 H 0.000000 7 H 2.458462 0.000000 8 H 3.084644 1.811272 0.000000 9 C 3.197736 2.445205 2.373565 0.000000 10 C 3.599727 3.511451 2.807075 1.407495 0.000000 11 H 4.072881 2.651047 2.555914 1.089882 2.149695 12 H 2.940846 2.555913 3.120921 1.088587 2.145463 13 C 3.197737 4.054145 3.459786 2.437251 1.407494 14 H 4.452890 4.072881 2.940846 2.143420 1.090539 15 H 4.072883 5.043469 4.205600 3.412464 2.149696 16 H 2.940847 4.205601 4.061894 2.742504 2.145464 11 12 13 14 15 11 H 0.000000 12 H 1.811272 0.000000 13 C 3.412463 2.742504 0.000000 14 H 2.458462 3.084644 2.143420 0.000000 15 H 4.290516 3.799354 1.089882 2.458462 0.000000 16 H 3.799354 2.599777 1.088587 3.084645 1.811273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950351 -1.218622 -0.254202 2 6 0 1.431400 0.000005 0.260172 3 1 0 1.311620 -2.145254 0.191536 4 1 0 0.814242 -1.299887 -1.331185 5 6 0 0.950342 1.218628 -0.254202 6 1 0 1.823190 0.000006 1.277903 7 1 0 1.311606 2.145262 0.191534 8 1 0 0.814234 1.299890 -1.331185 9 6 0 -0.950350 1.218622 0.254202 10 6 0 -1.431400 -0.000004 -0.260172 11 1 0 -1.311619 2.145254 -0.191535 12 1 0 -0.814242 1.299886 1.331185 13 6 0 -0.950343 -1.218628 0.254202 14 1 0 -1.823190 -0.000005 -1.277903 15 1 0 -1.311606 -2.145262 -0.191536 16 1 0 -0.814234 -1.299891 1.331184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148343 4.0709526 2.4592838 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24484 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40546 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80933 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092115 0.552865 0.359563 0.375396 -0.047611 -0.053272 2 C 0.552865 4.831599 -0.028095 -0.033089 0.552864 0.377857 3 H 0.359563 -0.028095 0.577365 -0.041723 0.005478 -0.007270 4 H 0.375396 -0.033089 -0.041723 0.575623 -0.008052 0.005619 5 C -0.047611 0.552864 0.005478 -0.008052 5.092115 -0.053272 6 H -0.053272 0.377857 -0.007270 0.005619 -0.053272 0.616933 7 H 0.005478 -0.028095 -0.000204 -0.000122 0.359563 -0.007270 8 H -0.008052 -0.033089 -0.000122 0.004809 0.375396 0.005619 9 C -0.021659 -0.040064 0.000565 -0.000150 0.148789 -0.001121 10 C -0.040064 -0.055274 0.002173 -0.007663 -0.040064 -0.000547 11 H 0.000565 0.002173 -0.000002 -0.000044 -0.009393 -0.000048 12 H -0.000150 -0.007663 -0.000044 0.000066 -0.023418 0.001524 13 C 0.148788 -0.040064 -0.009393 -0.023418 -0.021659 -0.001121 14 H -0.001121 -0.000547 -0.000048 0.001524 -0.001121 0.000027 15 H -0.009393 0.002173 -0.000788 -0.002091 0.000565 -0.000048 16 H -0.023418 -0.007663 -0.002091 0.002412 -0.000150 0.001524 7 8 9 10 11 12 1 C 0.005478 -0.008052 -0.021659 -0.040064 0.000565 -0.000150 2 C -0.028095 -0.033089 -0.040064 -0.055274 0.002173 -0.007663 3 H -0.000204 -0.000122 0.000565 0.002173 -0.000002 -0.000044 4 H -0.000122 0.004809 -0.000150 -0.007663 -0.000044 0.000066 5 C 0.359563 0.375396 0.148789 -0.040064 -0.009393 -0.023418 6 H -0.007270 0.005619 -0.001121 -0.000547 -0.000048 0.001524 7 H 0.577365 -0.041723 -0.009393 0.002173 -0.000788 -0.002091 8 H -0.041723 0.575623 -0.023418 -0.007663 -0.002091 0.002412 9 C -0.009393 -0.023418 5.092114 0.552864 0.359563 0.375396 10 C 0.002173 -0.007663 0.552864 4.831599 -0.028095 -0.033089 11 H -0.000788 -0.002091 0.359563 -0.028095 0.577365 -0.041723 12 H -0.002091 0.002412 0.375396 -0.033089 -0.041723 0.575623 13 C 0.000565 -0.000150 -0.047611 0.552865 0.005478 -0.008052 14 H -0.000048 0.001524 -0.053272 0.377857 -0.007270 0.005619 15 H -0.000002 -0.000044 0.005478 -0.028095 -0.000204 -0.000122 16 H -0.000044 0.000066 -0.008052 -0.033089 -0.000122 0.004809 13 14 15 16 1 C 0.148788 -0.001121 -0.009393 -0.023418 2 C -0.040064 -0.000547 0.002173 -0.007663 3 H -0.009393 -0.000048 -0.000788 -0.002091 4 H -0.023418 0.001524 -0.002091 0.002412 5 C -0.021659 -0.001121 0.000565 -0.000150 6 H -0.001121 0.000027 -0.000048 0.001524 7 H 0.000565 -0.000048 -0.000002 -0.000044 8 H -0.000150 0.001524 -0.000044 0.000066 9 C -0.047611 -0.053272 0.005478 -0.008052 10 C 0.552865 0.377857 -0.028095 -0.033089 11 H 0.005478 -0.007270 -0.000204 -0.000122 12 H -0.008052 0.005619 -0.000122 0.004809 13 C 5.092115 -0.053272 0.359563 0.375396 14 H -0.053272 0.616933 -0.007270 0.005619 15 H 0.359563 -0.007270 0.577365 -0.041723 16 H 0.375396 0.005619 -0.041723 0.575623 Mulliken atomic charges: 1 1 C -0.330029 2 C -0.045887 3 H 0.144637 4 H 0.150902 5 C -0.330029 6 H 0.114867 7 H 0.144637 8 H 0.150902 9 C -0.330028 10 C -0.045886 11 H 0.144637 12 H 0.150902 13 C -0.330029 14 H 0.114867 15 H 0.144637 16 H 0.150902 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034490 2 C 0.068980 5 C -0.034490 9 C -0.034490 10 C 0.068981 13 C -0.034490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.0569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7136 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0116 YYYY= -319.8152 ZZZZ= -91.2951 XXXY= -0.0001 XXXZ= 10.2052 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4067 XXZZ= -73.1118 YYZZ= -70.6276 XXYZ= 0.0000 YYXZ= 3.3161 ZZXY= 0.0000 N-N= 2.306288195706D+02 E-N=-1.003392831532D+03 KE= 2.321957690960D+02 1|1|UNPC-CHWS-LAP72|FTS|RB3LYP|6-31G(d)|C6H10|SMW110|29-Oct-2012|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d)||Chair RCE Mod Optfreq 6-31Gd||0,1 |C,0.9524439643,-1.2184992953,-0.2468152221|C,1.4293494856,0.000188076 2,0.2712607522|H,1.3103598697,-2.14508502,0.2017137477|H,0.8246908727, -1.2997856947,-1.3248195775|C,0.9521444911,1.2187515559,-0.2468316643| H,1.8132448401,0.0002419019,1.291995794|H,1.3098345687,2.1454303695,0. 2016835763|H,0.8243732693,1.2999913116,-1.3248371298|C,-0.9524279328,1 .2185219029,0.2468350026|C,-1.4293345555,-0.0001650223,-0.2712414639|H ,-1.3103443219,2.1451074518,-0.2016925604|H,-0.8246760734,1.2998072693 ,1.3248392934|C,-0.9521307635,-1.2187289181,0.2468505107|H,-1.81322994 07,-0.0002182643,-1.2919764816|H,-1.3098204088,-2.1454081195,-0.201665 9657|H,-0.8243581249,-1.2999696148,1.3248558984||Version=EM64W-G09RevC .01|State=1-A|HF=-234.556983|RMSD=6.460e-009|RMSF=1.229e-005|Dipole=-0 .0000005,0.0000004,0.|Quadrupole=-3.2153385,1.9223112,1.2930272,-0.000 6205,1.2072293,0.0001434|PG=C01 [X(C6H10)]||@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 7 minutes 47.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 14:18:21 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\smw110\Desktop\Module_3\22g_chair_rce_mod_631gd.chk ---------------------------- Chair RCE Mod Optfreq 6-31Gd ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9524439643,-1.2184992953,-0.2468152221 C,0,1.4293494856,0.0001880762,0.2712607522 H,0,1.3103598697,-2.14508502,0.2017137477 H,0,0.8246908727,-1.2997856947,-1.3248195775 C,0,0.9521444911,1.2187515559,-0.2468316643 H,0,1.8132448401,0.0002419019,1.291995794 H,0,1.3098345687,2.1454303695,0.2016835763 H,0,0.8243732693,1.2999913116,-1.3248371298 C,0,-0.9524279328,1.2185219029,0.2468350026 C,0,-1.4293345555,-0.0001650223,-0.2712414639 H,0,-1.3103443219,2.1451074518,-0.2016925604 H,0,-0.8246760734,1.2998072693,1.3248392934 C,0,-0.9521307635,-1.2187289181,0.2468505107 H,0,-1.8132299407,-0.0002182643,-1.2919764816 H,0,-1.3098204088,-2.1454081195,-0.2016659657 H,0,-0.8243581249,-1.2999696148,1.3248558984 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.9675 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4452 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.3736 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.4075 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.0905 calculate D2E/DX2 analytically ! ! R9 R(3,13) 2.4452 calculate D2E/DX2 analytically ! ! R10 R(4,13) 2.3736 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.9675 calculate D2E/DX2 analytically ! ! R14 R(5,11) 2.4452 calculate D2E/DX2 analytically ! ! R15 R(5,12) 2.3736 calculate D2E/DX2 analytically ! ! R16 R(7,9) 2.4452 calculate D2E/DX2 analytically ! ! R17 R(8,9) 2.3736 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.4075 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0899 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.0886 calculate D2E/DX2 analytically ! ! R21 R(10,13) 1.4075 calculate D2E/DX2 analytically ! ! R22 R(10,14) 1.0905 calculate D2E/DX2 analytically ! ! R23 R(13,15) 1.0899 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2534 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.9645 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 103.6352 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 129.4131 calculate D2E/DX2 analytically ! ! A5 A(2,1,16) 92.2715 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 112.4945 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 88.5075 calculate D2E/DX2 analytically ! ! A8 A(3,1,16) 86.7983 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 83.1888 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 124.4235 calculate D2E/DX2 analytically ! ! A11 A(15,1,16) 44.126 calculate D2E/DX2 analytically ! ! A12 A(1,2,5) 119.9511 calculate D2E/DX2 analytically ! ! A13 A(1,2,6) 117.6354 calculate D2E/DX2 analytically ! ! A14 A(5,2,6) 117.6354 calculate D2E/DX2 analytically ! ! A15 A(2,5,7) 118.2534 calculate D2E/DX2 analytically ! ! A16 A(2,5,8) 117.9644 calculate D2E/DX2 analytically ! ! A17 A(2,5,9) 103.6353 calculate D2E/DX2 analytically ! ! A18 A(2,5,11) 129.4132 calculate D2E/DX2 analytically ! ! A19 A(2,5,12) 92.2715 calculate D2E/DX2 analytically ! ! A20 A(7,5,8) 112.4945 calculate D2E/DX2 analytically ! ! A21 A(7,5,11) 88.5075 calculate D2E/DX2 analytically ! ! A22 A(7,5,12) 86.7983 calculate D2E/DX2 analytically ! ! A23 A(8,5,11) 83.189 calculate D2E/DX2 analytically ! ! A24 A(8,5,12) 124.4236 calculate D2E/DX2 analytically ! ! A25 A(11,5,12) 44.126 calculate D2E/DX2 analytically ! ! A26 A(5,9,10) 103.6352 calculate D2E/DX2 analytically ! ! A27 A(7,9,8) 44.126 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 129.4131 calculate D2E/DX2 analytically ! ! A29 A(7,9,11) 88.5075 calculate D2E/DX2 analytically ! ! A30 A(7,9,12) 83.189 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 92.2714 calculate D2E/DX2 analytically ! ! A32 A(8,9,11) 86.7983 calculate D2E/DX2 analytically ! ! A33 A(8,9,12) 124.4236 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 118.2534 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 117.9645 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 112.4945 calculate D2E/DX2 analytically ! ! A37 A(9,10,13) 119.9511 calculate D2E/DX2 analytically ! ! A38 A(9,10,14) 117.6354 calculate D2E/DX2 analytically ! ! A39 A(13,10,14) 117.6354 calculate D2E/DX2 analytically ! ! A40 A(1,13,10) 103.6352 calculate D2E/DX2 analytically ! ! A41 A(3,13,4) 44.126 calculate D2E/DX2 analytically ! ! A42 A(3,13,10) 129.4131 calculate D2E/DX2 analytically ! ! A43 A(3,13,15) 88.5076 calculate D2E/DX2 analytically ! ! A44 A(3,13,16) 83.1888 calculate D2E/DX2 analytically ! ! A45 A(4,13,10) 92.2715 calculate D2E/DX2 analytically ! ! A46 A(4,13,15) 86.7983 calculate D2E/DX2 analytically ! ! A47 A(4,13,16) 124.4235 calculate D2E/DX2 analytically ! ! A48 A(10,13,15) 118.2534 calculate D2E/DX2 analytically ! ! A49 A(10,13,16) 117.9645 calculate D2E/DX2 analytically ! ! A50 A(15,13,16) 112.4945 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -177.5758 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -22.6225 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 41.431 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -163.6157 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,5) -65.1817 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,6) 89.7716 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,5) -63.7876 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,6) 91.1657 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,5) -89.9909 calculate D2E/DX2 analytically ! ! D10 D(16,1,2,6) 64.9624 calculate D2E/DX2 analytically ! ! D11 D(2,1,13,10) 54.0214 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 177.5759 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,8) -41.4311 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,9) 65.1818 calculate D2E/DX2 analytically ! ! D15 D(1,2,5,11) 63.7877 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,12) 89.991 calculate D2E/DX2 analytically ! ! D17 D(6,2,5,7) 22.6226 calculate D2E/DX2 analytically ! ! D18 D(6,2,5,8) 163.6156 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,9) -89.7715 calculate D2E/DX2 analytically ! ! D20 D(6,2,5,11) -91.1656 calculate D2E/DX2 analytically ! ! D21 D(6,2,5,12) -64.9623 calculate D2E/DX2 analytically ! ! D22 D(2,5,9,10) -54.0215 calculate D2E/DX2 analytically ! ! D23 D(5,9,10,13) 65.1818 calculate D2E/DX2 analytically ! ! D24 D(5,9,10,14) -89.7716 calculate D2E/DX2 analytically ! ! D25 D(7,9,10,13) 63.7877 calculate D2E/DX2 analytically ! ! D26 D(7,9,10,14) -91.1656 calculate D2E/DX2 analytically ! ! D27 D(8,9,10,13) 89.991 calculate D2E/DX2 analytically ! ! D28 D(8,9,10,14) -64.9624 calculate D2E/DX2 analytically ! ! D29 D(11,9,10,13) 177.5759 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,14) 22.6226 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,13) -41.4311 calculate D2E/DX2 analytically ! ! D32 D(12,9,10,14) 163.6156 calculate D2E/DX2 analytically ! ! D33 D(9,10,13,1) -65.1817 calculate D2E/DX2 analytically ! ! D34 D(9,10,13,3) -63.7876 calculate D2E/DX2 analytically ! ! D35 D(9,10,13,4) -89.991 calculate D2E/DX2 analytically ! ! D36 D(9,10,13,15) -177.5758 calculate D2E/DX2 analytically ! ! D37 D(9,10,13,16) 41.431 calculate D2E/DX2 analytically ! ! D38 D(14,10,13,1) 89.7716 calculate D2E/DX2 analytically ! ! D39 D(14,10,13,3) 91.1657 calculate D2E/DX2 analytically ! ! D40 D(14,10,13,4) 64.9624 calculate D2E/DX2 analytically ! ! D41 D(14,10,13,15) -22.6225 calculate D2E/DX2 analytically ! ! D42 D(14,10,13,16) -163.6156 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 0.952444 -1.218499 -0.246815 2 6 0 1.429349 0.000188 0.271261 3 1 0 1.310360 -2.145085 0.201714 4 1 0 0.824691 -1.299786 -1.324820 5 6 0 0.952144 1.218752 -0.246832 6 1 0 1.813245 0.000242 1.291996 7 1 0 1.309835 2.145430 0.201684 8 1 0 0.824373 1.299991 -1.324837 9 6 0 -0.952428 1.218522 0.246835 10 6 0 -1.429335 -0.000165 -0.271241 11 1 0 -1.310344 2.145107 -0.201693 12 1 0 -0.824676 1.299807 1.324839 13 6 0 -0.952131 -1.218729 0.246851 14 1 0 -1.813230 -0.000218 -1.291976 15 1 0 -1.309820 -2.145408 -0.201666 16 1 0 -0.824358 -1.299970 1.324856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407494 0.000000 3 H 1.089882 2.149696 0.000000 4 H 1.088587 2.145464 1.811273 0.000000 5 C 2.437251 1.407495 3.412464 2.742505 0.000000 6 H 2.143420 1.090539 2.458462 3.084645 2.143420 7 H 3.412463 2.149695 4.290515 3.799354 1.089882 8 H 2.742504 2.145463 3.799354 2.599777 1.088587 9 C 3.132299 2.675406 4.054146 3.459786 1.967512 10 C 2.675407 2.909705 3.511452 2.807075 2.675406 11 H 4.054146 3.511451 5.043469 4.205601 2.445205 12 H 3.459786 2.807075 4.205600 4.061895 2.373565 13 C 1.967514 2.675407 2.445207 2.373565 3.132299 14 H 3.197737 3.599727 4.072883 2.940847 3.197735 15 H 2.445207 3.511452 2.651049 2.555913 4.054145 16 H 2.373566 2.807075 2.555913 3.120920 3.459786 6 7 8 9 10 6 H 0.000000 7 H 2.458462 0.000000 8 H 3.084644 1.811272 0.000000 9 C 3.197736 2.445205 2.373565 0.000000 10 C 3.599727 3.511451 2.807075 1.407495 0.000000 11 H 4.072881 2.651047 2.555914 1.089882 2.149695 12 H 2.940846 2.555913 3.120921 1.088587 2.145463 13 C 3.197737 4.054145 3.459786 2.437251 1.407494 14 H 4.452890 4.072881 2.940846 2.143420 1.090539 15 H 4.072883 5.043469 4.205600 3.412464 2.149696 16 H 2.940847 4.205601 4.061894 2.742504 2.145464 11 12 13 14 15 11 H 0.000000 12 H 1.811272 0.000000 13 C 3.412463 2.742504 0.000000 14 H 2.458462 3.084644 2.143420 0.000000 15 H 4.290516 3.799354 1.089882 2.458462 0.000000 16 H 3.799354 2.599777 1.088587 3.084645 1.811273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950351 -1.218622 -0.254202 2 6 0 1.431400 0.000005 0.260172 3 1 0 1.311620 -2.145254 0.191536 4 1 0 0.814242 -1.299887 -1.331185 5 6 0 0.950342 1.218628 -0.254202 6 1 0 1.823190 0.000006 1.277903 7 1 0 1.311606 2.145262 0.191534 8 1 0 0.814234 1.299890 -1.331185 9 6 0 -0.950350 1.218622 0.254202 10 6 0 -1.431400 -0.000004 -0.260172 11 1 0 -1.311619 2.145254 -0.191535 12 1 0 -0.814242 1.299886 1.331185 13 6 0 -0.950343 -1.218628 0.254202 14 1 0 -1.823190 -0.000005 -1.277903 15 1 0 -1.311606 -2.145262 -0.191536 16 1 0 -0.814234 -1.299891 1.331184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148343 4.0709526 2.4592838 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6288195706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\smw110\Desktop\Module_3\22g_chair_rce_mod_631gd.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758005. SCF Done: E(RB3LYP) = -234.556983028 A.U. after 1 cycles Convg = 0.2068D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.05D-08. Inverted reduced A of dimension 263 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24484 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40546 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80933 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092115 0.552865 0.359563 0.375396 -0.047611 -0.053272 2 C 0.552865 4.831599 -0.028095 -0.033089 0.552864 0.377857 3 H 0.359563 -0.028095 0.577365 -0.041723 0.005478 -0.007270 4 H 0.375396 -0.033089 -0.041723 0.575623 -0.008052 0.005619 5 C -0.047611 0.552864 0.005478 -0.008052 5.092115 -0.053272 6 H -0.053272 0.377857 -0.007270 0.005619 -0.053272 0.616933 7 H 0.005478 -0.028095 -0.000204 -0.000122 0.359563 -0.007270 8 H -0.008052 -0.033089 -0.000122 0.004809 0.375396 0.005619 9 C -0.021659 -0.040064 0.000565 -0.000150 0.148789 -0.001121 10 C -0.040064 -0.055274 0.002173 -0.007663 -0.040064 -0.000547 11 H 0.000565 0.002173 -0.000002 -0.000044 -0.009393 -0.000048 12 H -0.000150 -0.007663 -0.000044 0.000066 -0.023418 0.001524 13 C 0.148788 -0.040064 -0.009393 -0.023418 -0.021659 -0.001121 14 H -0.001121 -0.000547 -0.000048 0.001524 -0.001121 0.000027 15 H -0.009393 0.002173 -0.000788 -0.002091 0.000565 -0.000048 16 H -0.023418 -0.007663 -0.002091 0.002412 -0.000150 0.001524 7 8 9 10 11 12 1 C 0.005478 -0.008052 -0.021659 -0.040064 0.000565 -0.000150 2 C -0.028095 -0.033089 -0.040064 -0.055274 0.002173 -0.007663 3 H -0.000204 -0.000122 0.000565 0.002173 -0.000002 -0.000044 4 H -0.000122 0.004809 -0.000150 -0.007663 -0.000044 0.000066 5 C 0.359563 0.375396 0.148789 -0.040064 -0.009393 -0.023418 6 H -0.007270 0.005619 -0.001121 -0.000547 -0.000048 0.001524 7 H 0.577365 -0.041723 -0.009393 0.002173 -0.000788 -0.002091 8 H -0.041723 0.575623 -0.023418 -0.007663 -0.002091 0.002412 9 C -0.009393 -0.023418 5.092114 0.552864 0.359563 0.375396 10 C 0.002173 -0.007663 0.552864 4.831600 -0.028095 -0.033089 11 H -0.000788 -0.002091 0.359563 -0.028095 0.577365 -0.041723 12 H -0.002091 0.002412 0.375396 -0.033089 -0.041723 0.575623 13 C 0.000565 -0.000150 -0.047611 0.552865 0.005478 -0.008052 14 H -0.000048 0.001524 -0.053272 0.377857 -0.007270 0.005619 15 H -0.000002 -0.000044 0.005478 -0.028095 -0.000204 -0.000122 16 H -0.000044 0.000066 -0.008052 -0.033089 -0.000122 0.004809 13 14 15 16 1 C 0.148788 -0.001121 -0.009393 -0.023418 2 C -0.040064 -0.000547 0.002173 -0.007663 3 H -0.009393 -0.000048 -0.000788 -0.002091 4 H -0.023418 0.001524 -0.002091 0.002412 5 C -0.021659 -0.001121 0.000565 -0.000150 6 H -0.001121 0.000027 -0.000048 0.001524 7 H 0.000565 -0.000048 -0.000002 -0.000044 8 H -0.000150 0.001524 -0.000044 0.000066 9 C -0.047611 -0.053272 0.005478 -0.008052 10 C 0.552865 0.377857 -0.028095 -0.033089 11 H 0.005478 -0.007270 -0.000204 -0.000122 12 H -0.008052 0.005619 -0.000122 0.004809 13 C 5.092115 -0.053272 0.359563 0.375396 14 H -0.053272 0.616933 -0.007270 0.005619 15 H 0.359563 -0.007270 0.577365 -0.041723 16 H 0.375396 0.005619 -0.041723 0.575623 Mulliken atomic charges: 1 1 C -0.330029 2 C -0.045886 3 H 0.144637 4 H 0.150902 5 C -0.330029 6 H 0.114867 7 H 0.144637 8 H 0.150902 9 C -0.330028 10 C -0.045887 11 H 0.144637 12 H 0.150902 13 C -0.330029 14 H 0.114867 15 H 0.144637 16 H 0.150902 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034490 2 C 0.068981 5 C -0.034490 9 C -0.034490 10 C 0.068980 13 C -0.034490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.126314 2 C -0.199727 3 H -0.001759 4 H -0.029317 5 C 0.126314 6 H 0.009252 7 H -0.001759 8 H -0.029317 9 C 0.126314 10 C -0.199728 11 H -0.001759 12 H -0.029317 13 C 0.126314 14 H 0.009252 15 H -0.001759 16 H -0.029317 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095238 2 C -0.190475 3 H 0.000000 4 H 0.000000 5 C 0.095238 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.095238 10 C -0.190476 11 H 0.000000 12 H 0.000000 13 C 0.095238 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0569 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7136 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0116 YYYY= -319.8152 ZZZZ= -91.2951 XXXY= -0.0001 XXXZ= 10.2052 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4067 XXZZ= -73.1118 YYZZ= -70.6275 XXYZ= 0.0000 YYXZ= 3.3161 ZZXY= 0.0000 N-N= 2.306288195706D+02 E-N=-1.003392831901D+03 KE= 2.321957692632D+02 Exact polarizability: 72.864 0.000 75.898 6.017 0.000 53.231 Approx polarizability: 136.614 0.000 119.564 14.515 0.000 78.977 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.5351 -0.0005 -0.0003 -0.0002 21.8453 27.2488 Low frequencies --- 39.6940 194.4977 267.9692 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -565.5351 194.4977 267.9361 Red. masses -- 10.4777 2.1448 7.9640 Frc consts -- 1.9744 0.0478 0.3369 IR Inten -- 0.0828 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.04 -0.08 0.04 -0.03 0.15 0.38 0.00 -0.08 2 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 3 1 0.14 -0.03 0.01 0.01 0.05 0.33 0.24 -0.02 -0.03 4 1 -0.11 0.03 0.01 0.17 -0.20 0.15 0.14 0.04 -0.04 5 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 0.38 0.00 -0.08 6 1 0.00 -0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 7 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 0.24 0.02 -0.03 8 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 0.14 -0.04 -0.04 9 6 0.45 0.04 -0.08 0.04 -0.03 0.15 -0.38 0.00 0.08 10 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 11 1 0.14 -0.03 0.01 0.01 0.05 0.33 -0.24 0.02 0.03 12 1 -0.11 0.03 0.01 0.17 -0.20 0.15 -0.14 -0.04 0.04 13 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 -0.38 0.00 0.08 14 1 0.00 -0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 15 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 -0.24 -0.02 0.03 16 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 -0.14 0.04 0.04 4 5 6 A A A Frequencies -- 375.6131 387.7320 439.3659 Red. masses -- 1.9548 4.2985 1.7817 Frc consts -- 0.1625 0.3807 0.2026 IR Inten -- 3.3005 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.06 -0.19 0.17 0.04 0.01 -0.09 0.06 2 6 -0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 -0.11 3 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 0.07 0.03 0.27 4 1 0.16 0.26 -0.09 -0.26 0.24 0.05 0.03 -0.34 0.08 5 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 0.01 0.09 0.06 6 1 -0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 -0.16 7 1 -0.03 0.02 -0.18 0.14 0.14 0.06 0.07 -0.03 0.27 8 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 0.03 0.34 0.08 9 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 -0.01 0.09 -0.06 10 6 -0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 0.11 11 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 -0.07 -0.03 -0.27 12 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 -0.03 0.34 -0.08 13 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 -0.01 -0.09 -0.06 14 1 -0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 0.16 15 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 -0.07 0.03 -0.27 16 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 -0.03 -0.34 -0.08 7 8 9 A A A Frequencies -- 486.9907 518.3554 780.3193 Red. masses -- 1.5360 2.7520 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2472 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 0.01 -0.03 0.06 0.08 0.00 -0.03 0.02 2 6 0.10 0.00 0.03 0.24 0.00 0.02 -0.11 0.00 0.05 3 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 0.27 -0.01 -0.16 4 1 -0.20 0.26 0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 5 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 0.03 0.02 6 1 0.39 0.00 -0.08 0.58 0.00 -0.12 0.46 0.00 -0.17 7 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 0.27 0.01 -0.16 8 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 9 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 10 6 0.10 0.00 0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 11 1 0.00 -0.03 -0.23 0.05 0.01 0.04 -0.27 0.01 0.16 12 1 -0.20 0.26 0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 13 6 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 14 1 0.39 0.00 -0.08 -0.58 0.00 0.12 -0.46 0.00 0.17 15 1 0.00 0.03 -0.23 0.05 -0.01 0.04 -0.27 -0.01 0.16 16 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 0.12 0.08 -0.03 10 11 12 A A A Frequencies -- 791.4985 828.5244 882.7224 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.4197 0.0000 30.2613 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 0.04 -0.02 2 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 3 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 -0.40 0.01 0.22 4 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 -0.10 -0.12 0.01 5 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 0.04 0.02 6 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 -0.16 0.00 7 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 0.40 0.01 -0.22 8 1 0.11 0.04 -0.02 0.27 0.21 -0.07 0.10 -0.12 -0.01 9 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 0.04 -0.02 10 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 -0.04 0.00 11 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 -0.40 0.01 0.22 12 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 -0.10 -0.12 0.01 13 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 0.04 0.02 14 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 -0.16 0.00 15 1 -0.33 0.03 0.11 0.19 0.12 -0.27 0.40 0.01 -0.22 16 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 0.10 -0.12 -0.01 13 14 15 A A A Frequencies -- 940.5633 988.7918 990.0062 Red. masses -- 1.2568 1.6867 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1093 0.0000 18.9019 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.07 0.03 0.10 -0.03 0.01 -0.04 0.03 2 6 0.00 -0.03 0.00 -0.09 0.00 0.01 0.03 0.00 -0.05 3 1 -0.20 -0.19 -0.16 -0.25 0.14 0.27 0.20 -0.07 -0.18 4 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 -0.25 0.07 0.05 5 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 0.01 0.04 0.03 6 1 0.00 0.19 0.00 0.33 0.00 -0.16 -0.43 0.00 0.14 7 1 0.20 -0.19 0.16 -0.25 -0.14 0.27 0.20 0.07 -0.18 8 1 0.20 0.29 -0.08 -0.06 0.10 0.01 -0.25 -0.07 0.05 9 6 0.01 0.00 0.07 -0.03 -0.10 0.03 0.01 -0.04 0.03 10 6 0.00 -0.03 0.00 0.09 0.00 -0.01 0.03 0.00 -0.05 11 1 -0.20 -0.19 -0.16 0.25 -0.14 -0.27 0.20 -0.07 -0.18 12 1 -0.20 0.29 0.08 0.06 0.10 -0.01 -0.25 0.07 0.05 13 6 -0.01 0.00 -0.07 -0.03 0.10 0.03 0.01 0.04 0.03 14 1 0.00 0.19 0.00 -0.33 0.00 0.16 -0.43 0.00 0.14 15 1 0.20 -0.19 0.16 0.25 0.14 -0.27 0.20 0.07 -0.18 16 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 -0.25 -0.07 0.05 16 17 18 A A A Frequencies -- 1002.1482 1036.7488 1053.4051 Red. masses -- 1.0373 1.6530 1.2821 Frc consts -- 0.6138 1.0468 0.8382 IR Inten -- 0.0000 0.2444 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.03 0.11 0.01 -0.02 0.07 0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 3 1 0.26 0.16 0.07 0.33 0.30 0.12 0.37 0.25 0.05 4 1 -0.24 -0.23 0.03 0.08 -0.04 0.01 0.19 -0.01 -0.02 5 6 0.01 0.01 0.02 -0.03 -0.11 0.01 -0.02 -0.07 0.01 6 1 0.00 -0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 7 1 -0.26 0.16 -0.07 0.33 -0.30 0.12 0.37 -0.25 0.05 8 1 0.24 -0.23 -0.03 0.08 0.04 0.01 0.19 0.01 -0.02 9 6 0.01 -0.01 0.02 -0.03 0.11 0.01 0.02 -0.07 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 11 1 -0.26 -0.16 -0.07 0.33 0.30 0.12 -0.37 -0.25 -0.05 12 1 0.24 0.23 -0.03 0.08 -0.04 0.01 -0.19 0.01 0.02 13 6 -0.01 -0.01 -0.02 -0.03 -0.11 0.01 0.02 0.07 -0.01 14 1 0.00 0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 15 1 0.26 -0.16 0.07 0.33 -0.30 0.12 -0.37 0.25 -0.05 16 1 -0.24 0.23 0.03 0.08 0.04 0.01 -0.19 -0.01 0.02 19 20 21 A A A Frequencies -- 1056.0555 1127.1779 1127.5250 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.06 0.02 -0.02 -0.03 -0.03 -0.05 2 6 0.00 0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.04 3 1 -0.20 -0.09 -0.02 -0.34 -0.08 0.08 -0.07 -0.04 -0.01 4 1 0.41 0.12 -0.09 -0.33 -0.06 0.04 0.43 -0.02 -0.12 5 6 -0.01 -0.01 0.02 -0.06 0.02 0.02 -0.03 0.03 -0.05 6 1 0.00 0.16 0.00 0.00 -0.03 0.00 0.26 0.00 -0.06 7 1 0.20 -0.09 0.02 0.34 -0.08 -0.08 -0.07 0.04 -0.01 8 1 -0.41 0.12 0.09 0.33 -0.06 -0.04 0.43 0.02 -0.12 9 6 0.01 -0.01 -0.02 -0.06 -0.02 0.02 0.03 0.03 0.05 10 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.04 11 1 -0.20 -0.09 -0.02 0.34 0.08 -0.08 0.07 0.04 0.01 12 1 0.41 0.12 -0.09 0.33 0.06 -0.04 -0.43 0.02 0.12 13 6 -0.01 -0.01 0.02 0.06 -0.02 -0.02 0.03 -0.03 0.05 14 1 0.00 0.16 0.00 0.00 0.03 0.00 -0.26 0.00 0.06 15 1 0.20 -0.09 0.02 -0.34 0.08 0.08 0.07 -0.04 0.01 16 1 -0.41 0.12 0.09 -0.33 0.06 0.04 -0.43 -0.02 0.12 22 23 24 A A A Frequencies -- 1160.8354 1260.0160 1271.6598 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5141 1.4972 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 2 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 3 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 4 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 5 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 6 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 7 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 8 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 9 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 10 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 11 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 12 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 13 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 14 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 15 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 16 1 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 25 26 27 A A A Frequencies -- 1297.1185 1301.6552 1439.5469 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7090 0.5803 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 2 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 3 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 4 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 5 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 7 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 8 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 9 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 10 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 11 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 12 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 13 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 14 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 15 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 16 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 28 29 30 A A A Frequencies -- 1472.5579 1549.5181 1550.5096 Red. masses -- 1.2273 1.2601 1.2371 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3066 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.01 -0.06 -0.04 0.01 0.06 0.04 2 6 0.00 -0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 3 1 0.06 0.19 0.30 0.07 0.15 0.32 -0.05 -0.15 -0.33 4 1 -0.10 0.27 -0.02 -0.09 0.32 -0.05 0.09 -0.32 0.05 5 6 -0.01 0.00 0.02 -0.01 0.06 -0.04 0.01 -0.06 0.04 6 1 0.00 0.26 0.00 0.01 0.00 0.04 -0.02 0.00 -0.03 7 1 -0.06 0.19 -0.30 0.07 -0.15 0.32 -0.05 0.15 -0.33 8 1 0.10 0.27 0.02 -0.09 -0.32 -0.05 0.09 0.32 0.05 9 6 -0.01 0.00 0.02 -0.01 -0.06 -0.04 -0.01 -0.06 -0.04 10 6 0.00 0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 11 1 -0.06 -0.19 -0.30 0.07 0.15 0.32 0.05 0.15 0.33 12 1 0.10 -0.27 0.02 -0.09 0.32 -0.05 -0.09 0.32 -0.05 13 6 0.01 0.00 -0.02 -0.01 0.06 -0.04 -0.01 0.06 -0.04 14 1 0.00 -0.26 0.00 0.01 0.00 0.04 0.02 0.00 0.03 15 1 0.06 -0.19 0.30 0.07 -0.15 0.32 0.05 -0.15 0.33 16 1 -0.10 -0.27 -0.02 -0.09 -0.32 -0.05 -0.09 -0.32 -0.05 31 32 33 A A A Frequencies -- 1556.0666 1609.5396 3127.8857 Red. masses -- 1.6155 2.9395 1.0584 Frc consts -- 2.3047 4.4867 6.1007 IR Inten -- 0.0019 0.0000 0.0001 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 0.02 2 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 3 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 0.11 -0.30 0.16 4 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 -0.05 -0.02 -0.34 5 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 0.03 -0.02 6 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 7 1 0.01 0.07 -0.29 0.03 -0.01 0.22 -0.11 -0.30 -0.16 8 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.34 9 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 -0.03 -0.02 10 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 11 1 -0.01 0.07 0.29 0.03 0.01 0.22 -0.11 0.30 -0.16 12 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 0.05 0.02 0.34 13 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 14 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 15 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 0.11 0.30 0.16 16 1 0.11 0.33 0.04 0.04 0.31 0.07 -0.05 0.02 -0.34 34 35 36 A A A Frequencies -- 3128.9201 3132.0902 3132.6214 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1060 6.1112 6.1299 IR Inten -- 25.2935 52.7851 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 2 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 3 1 0.12 -0.31 0.16 -0.11 0.29 -0.15 -0.11 0.29 -0.15 4 1 -0.05 -0.01 -0.29 0.05 0.02 0.35 0.05 0.01 0.28 5 6 -0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 6 1 -0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 0.28 7 1 0.12 0.31 0.16 0.11 0.29 0.15 -0.11 -0.30 -0.15 8 1 -0.05 0.01 -0.30 -0.05 0.02 -0.35 0.05 -0.01 0.28 9 6 -0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 10 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 11 1 0.12 -0.31 0.16 -0.11 0.29 -0.15 0.11 -0.30 0.15 12 1 -0.05 -0.01 -0.30 0.05 0.02 0.35 -0.05 -0.01 -0.28 13 6 -0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 14 1 -0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 15 1 0.12 0.31 0.16 0.11 0.29 0.15 0.11 0.29 0.15 16 1 -0.05 0.01 -0.29 -0.05 0.02 -0.35 -0.05 0.01 -0.28 37 38 39 A A A Frequencies -- 3143.6718 3144.9527 3196.4125 Red. masses -- 1.0885 1.0860 1.1149 Frc consts -- 6.3382 6.3288 6.7111 IR Inten -- 21.8235 0.0000 11.1861 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 3 1 0.01 -0.03 0.02 0.03 -0.07 0.04 0.12 -0.30 0.14 4 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 0.05 0.03 0.34 5 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.04 6 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 7 1 0.01 0.03 0.02 0.03 0.07 0.04 -0.12 -0.30 -0.14 8 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 -0.05 0.03 -0.34 9 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 11 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 0.12 -0.30 0.14 12 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 0.05 0.03 0.34 13 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.02 0.04 14 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 15 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 -0.12 -0.30 -0.14 16 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 -0.05 0.03 -0.34 40 41 42 A A A Frequencies -- 3199.7282 3200.5435 3202.7693 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7221 6.7229 6.7209 IR Inten -- 0.0000 0.0000 62.0428 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 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.11 -0.30 0.14 -0.11 0.30 -0.14 -0.11 0.28 -0.13 4 1 0.05 0.03 0.34 -0.05 -0.03 -0.36 -0.05 -0.03 -0.35 5 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 6 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.11 0.30 0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 8 1 0.05 -0.03 0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.11 0.30 -0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 12 1 -0.05 -0.03 -0.34 0.05 0.03 0.35 -0.05 -0.03 -0.35 13 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 14 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.11 -0.30 -0.14 -0.11 -0.30 -0.14 -0.11 -0.28 -0.13 16 1 -0.05 0.03 -0.34 -0.05 0.03 -0.36 -0.05 0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 -- 399.73587 443.32159 733.84828 X 0.99990 0.00000 0.01409 Y 0.00000 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21668 0.19537 0.11803 Rotational constants (GHZ): 4.51483 4.07095 2.45928 1 imaginary frequencies ignored. Zero-point vibrational energy 372963.3 (Joules/Mol) 89.14037 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.84 385.50 540.42 557.86 632.15 (Kelvin) 700.67 745.80 1122.70 1138.79 1192.06 1270.04 1353.26 1422.65 1424.40 1441.87 1491.65 1515.61 1519.43 1621.76 1622.25 1670.18 1812.88 1829.63 1866.26 1872.79 2071.18 2118.68 2229.41 2230.83 2238.83 2315.77 4500.32 4501.81 4506.37 4507.14 4523.04 4524.88 4598.92 4603.69 4604.86 4608.06 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147975 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409008 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.856 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.848 2.185 Vibration 2 0.673 1.732 1.609 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.882932D-52 -52.054073 -119.858932 Total V=0 0.193283D+14 13.286194 30.592593 Vib (Bot) 0.234010D-64 -64.630766 -148.817838 Vib (Bot) 1 0.102731D+01 0.011702 0.026944 Vib (Bot) 2 0.722054D+00 -0.141431 -0.325656 Vib (Bot) 3 0.482832D+00 -0.316204 -0.728086 Vib (Bot) 4 0.463779D+00 -0.333689 -0.768347 Vib (Bot) 5 0.393655D+00 -0.404885 -0.932282 Vib (Bot) 6 0.341363D+00 -0.466783 -1.074807 Vib (Bot) 7 0.311865D+00 -0.506033 -1.165184 Vib (V=0) 0.512273D+01 0.709501 1.633687 Vib (V=0) 1 0.164253D+01 0.215512 0.496236 Vib (V=0) 2 0.137827D+01 0.139335 0.320830 Vib (V=0) 3 0.119507D+01 0.077395 0.178208 Vib (V=0) 4 0.118198D+01 0.072609 0.167187 Vib (V=0) 5 0.113637D+01 0.055519 0.127837 Vib (V=0) 6 0.110542D+01 0.043526 0.100222 Vib (V=0) 7 0.108929D+01 0.037143 0.085524 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129091D+06 5.110896 11.768272 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000544 -0.000028671 -0.000011527 2 6 0.000012007 -0.000000159 0.000037191 3 1 -0.000001148 0.000004996 0.000000397 4 1 0.000004320 0.000000072 0.000003773 5 6 -0.000000774 0.000028391 -0.000011512 6 1 -0.000004342 0.000000014 -0.000008062 7 1 -0.000001037 -0.000004614 0.000000611 8 1 0.000004198 -0.000000034 0.000003581 9 6 0.000000942 0.000028570 0.000011497 10 6 -0.000012088 -0.000000260 -0.000037198 11 1 0.000001023 -0.000004663 -0.000000590 12 1 -0.000004243 -0.000000052 -0.000003559 13 6 0.000000462 -0.000028665 0.000011484 14 1 0.000004332 -0.000000012 0.000008037 15 1 0.000001178 0.000005024 -0.000000410 16 1 -0.000004288 0.000000061 -0.000003712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037198 RMS 0.000012288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026651 RMS 0.000005298 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01959 0.00414 0.00588 0.00592 0.00642 Eigenvalues --- 0.01443 0.01527 0.01738 0.01808 0.01868 Eigenvalues --- 0.02091 0.02361 0.02419 0.02425 0.02628 Eigenvalues --- 0.04100 0.05829 0.06359 0.07188 0.07506 Eigenvalues --- 0.08589 0.08757 0.09066 0.09326 0.10859 Eigenvalues --- 0.10880 0.11462 0.13842 0.25468 0.25610 Eigenvalues --- 0.27648 0.28554 0.28625 0.29545 0.30260 Eigenvalues --- 0.32771 0.33919 0.34579 0.34980 0.38940 Eigenvalues --- 0.45137 0.47084 Eigenvectors required to have negative eigenvalues: R4 R13 R5 R9 R16 1 0.36277 -0.36277 0.23093 0.23093 -0.23093 R14 R17 R15 R6 R10 1 -0.23093 -0.13742 -0.13742 0.13742 0.13742 Angle between quadratic step and forces= 75.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R2 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R3 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R4 3.71806 0.00000 0.00000 0.00018 0.00018 3.71824 R5 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R6 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R7 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R8 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R9 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R10 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R11 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R12 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R13 3.71806 0.00000 0.00000 0.00018 0.00018 3.71824 R14 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R15 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R16 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R17 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R18 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R19 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R20 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R21 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R22 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R23 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R24 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 A1 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A2 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A3 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A4 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A5 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A6 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A7 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A8 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A9 1.45192 0.00000 0.00000 0.00001 0.00001 1.45192 A10 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A11 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A12 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A13 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A14 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A15 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A16 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A17 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A18 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A19 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A22 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A23 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A24 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A25 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A26 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A27 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A28 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A29 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A30 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A31 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A32 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A33 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A34 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A35 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A36 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A37 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A38 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A39 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A40 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A41 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A43 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A44 1.45192 0.00000 0.00000 0.00001 0.00001 1.45192 A45 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A46 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A47 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A48 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A49 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D2 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39475 D3 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72301 D4 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 D5 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D6 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D7 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D8 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D9 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D10 1.13381 0.00000 0.00000 0.00009 0.00009 1.13390 D11 0.94285 0.00000 0.00000 0.00001 0.00001 0.94287 D12 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D13 -0.72311 0.00000 0.00000 0.00010 0.00010 -0.72301 D14 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D15 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D16 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D17 0.39484 0.00000 0.00000 -0.00009 -0.00009 0.39475 D18 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 D19 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D20 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D21 -1.13381 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D22 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94287 D23 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D24 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D25 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D26 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D27 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D28 -1.13381 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D29 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D30 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39475 D31 -0.72311 0.00000 0.00000 0.00010 0.00010 -0.72301 D32 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 D33 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D34 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D35 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D36 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D37 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72301 D38 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D39 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D40 1.13381 0.00000 0.00000 0.00009 0.00009 1.13390 D41 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39475 D42 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000105 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-5.124000D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,13) 1.9675 -DE/DX = 0.0 ! ! R5 R(1,15) 2.4452 -DE/DX = 0.0 ! ! R6 R(1,16) 2.3736 -DE/DX = 0.0 ! ! R7 R(2,5) 1.4075 -DE/DX = 0.0 ! ! R8 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R9 R(3,13) 2.4452 -DE/DX = 0.0 ! ! R10 R(4,13) 2.3736 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R13 R(5,9) 1.9675 -DE/DX = 0.0 ! ! R14 R(5,11) 2.4452 -DE/DX = 0.0 ! ! R15 R(5,12) 2.3736 -DE/DX = 0.0 ! ! R16 R(7,9) 2.4452 -DE/DX = 0.0 ! ! R17 R(8,9) 2.3736 -DE/DX = 0.0 ! ! R18 R(9,10) 1.4075 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0886 -DE/DX = 0.0 ! ! R21 R(10,13) 1.4075 -DE/DX = 0.0 ! ! R22 R(10,14) 1.0905 -DE/DX = 0.0 ! ! R23 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2534 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9645 -DE/DX = 0.0 ! ! A3 A(2,1,13) 103.6352 -DE/DX = 0.0 ! ! A4 A(2,1,15) 129.4131 -DE/DX = 0.0 ! ! A5 A(2,1,16) 92.2715 -DE/DX = 0.0 ! ! A6 A(3,1,4) 112.4945 -DE/DX = 0.0 ! ! A7 A(3,1,15) 88.5075 -DE/DX = 0.0 ! ! A8 A(3,1,16) 86.7983 -DE/DX = 0.0 ! ! A9 A(4,1,15) 83.1888 -DE/DX = 0.0 ! ! A10 A(4,1,16) 124.4235 -DE/DX = 0.0 ! ! A11 A(15,1,16) 44.126 -DE/DX = 0.0 ! ! A12 A(1,2,5) 119.9511 -DE/DX = 0.0 ! ! A13 A(1,2,6) 117.6354 -DE/DX = 0.0 ! ! A14 A(5,2,6) 117.6354 -DE/DX = 0.0 ! ! A15 A(2,5,7) 118.2534 -DE/DX = 0.0 ! ! A16 A(2,5,8) 117.9644 -DE/DX = 0.0 ! ! A17 A(2,5,9) 103.6353 -DE/DX = 0.0 ! ! A18 A(2,5,11) 129.4132 -DE/DX = 0.0 ! ! A19 A(2,5,12) 92.2715 -DE/DX = 0.0 ! ! A20 A(7,5,8) 112.4945 -DE/DX = 0.0 ! ! A21 A(7,5,11) 88.5075 -DE/DX = 0.0 ! ! A22 A(7,5,12) 86.7983 -DE/DX = 0.0 ! ! A23 A(8,5,11) 83.189 -DE/DX = 0.0 ! ! A24 A(8,5,12) 124.4236 -DE/DX = 0.0 ! ! A25 A(11,5,12) 44.126 -DE/DX = 0.0 ! ! A26 A(5,9,10) 103.6352 -DE/DX = 0.0 ! ! A27 A(7,9,8) 44.126 -DE/DX = 0.0 ! ! A28 A(7,9,10) 129.4131 -DE/DX = 0.0 ! ! A29 A(7,9,11) 88.5075 -DE/DX = 0.0 ! ! A30 A(7,9,12) 83.189 -DE/DX = 0.0 ! ! A31 A(8,9,10) 92.2714 -DE/DX = 0.0 ! ! A32 A(8,9,11) 86.7983 -DE/DX = 0.0 ! ! A33 A(8,9,12) 124.4236 -DE/DX = 0.0 ! ! A34 A(10,9,11) 118.2534 -DE/DX = 0.0 ! ! A35 A(10,9,12) 117.9645 -DE/DX = 0.0 ! ! A36 A(11,9,12) 112.4945 -DE/DX = 0.0 ! ! A37 A(9,10,13) 119.9511 -DE/DX = 0.0 ! ! A38 A(9,10,14) 117.6354 -DE/DX = 0.0 ! ! A39 A(13,10,14) 117.6354 -DE/DX = 0.0 ! ! A40 A(1,13,10) 103.6352 -DE/DX = 0.0 ! ! A41 A(3,13,4) 44.126 -DE/DX = 0.0 ! ! A42 A(3,13,10) 129.4131 -DE/DX = 0.0 ! ! A43 A(3,13,15) 88.5076 -DE/DX = 0.0 ! ! A44 A(3,13,16) 83.1888 -DE/DX = 0.0 ! ! A45 A(4,13,10) 92.2715 -DE/DX = 0.0 ! ! A46 A(4,13,15) 86.7983 -DE/DX = 0.0 ! ! A47 A(4,13,16) 124.4235 -DE/DX = 0.0 ! ! A48 A(10,13,15) 118.2534 -DE/DX = 0.0 ! ! A49 A(10,13,16) 117.9645 -DE/DX = 0.0 ! ! A50 A(15,13,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.5758 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -22.6225 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 41.431 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -163.6157 -DE/DX = 0.0 ! ! D5 D(13,1,2,5) -65.1817 -DE/DX = 0.0 ! ! D6 D(13,1,2,6) 89.7716 -DE/DX = 0.0 ! ! D7 D(15,1,2,5) -63.7876 -DE/DX = 0.0 ! ! D8 D(15,1,2,6) 91.1657 -DE/DX = 0.0 ! ! D9 D(16,1,2,5) -89.9909 -DE/DX = 0.0 ! ! D10 D(16,1,2,6) 64.9624 -DE/DX = 0.0 ! ! D11 D(2,1,13,10) 54.0214 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 177.5759 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) -41.4311 -DE/DX = 0.0 ! ! D14 D(1,2,5,9) 65.1818 -DE/DX = 0.0 ! ! D15 D(1,2,5,11) 63.7877 -DE/DX = 0.0 ! ! D16 D(1,2,5,12) 89.991 -DE/DX = 0.0 ! ! D17 D(6,2,5,7) 22.6226 -DE/DX = 0.0 ! ! D18 D(6,2,5,8) 163.6156 -DE/DX = 0.0 ! ! D19 D(6,2,5,9) -89.7715 -DE/DX = 0.0 ! ! D20 D(6,2,5,11) -91.1656 -DE/DX = 0.0 ! ! D21 D(6,2,5,12) -64.9623 -DE/DX = 0.0 ! ! D22 D(2,5,9,10) -54.0215 -DE/DX = 0.0 ! ! D23 D(5,9,10,13) 65.1818 -DE/DX = 0.0 ! ! D24 D(5,9,10,14) -89.7716 -DE/DX = 0.0 ! ! D25 D(7,9,10,13) 63.7877 -DE/DX = 0.0 ! ! D26 D(7,9,10,14) -91.1656 -DE/DX = 0.0 ! ! D27 D(8,9,10,13) 89.991 -DE/DX = 0.0 ! ! D28 D(8,9,10,14) -64.9624 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) 177.5759 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) 22.6226 -DE/DX = 0.0 ! ! D31 D(12,9,10,13) -41.4311 -DE/DX = 0.0 ! ! D32 D(12,9,10,14) 163.6156 -DE/DX = 0.0 ! ! D33 D(9,10,13,1) -65.1817 -DE/DX = 0.0 ! ! D34 D(9,10,13,3) -63.7876 -DE/DX = 0.0 ! ! D35 D(9,10,13,4) -89.991 -DE/DX = 0.0 ! ! D36 D(9,10,13,15) -177.5758 -DE/DX = 0.0 ! ! D37 D(9,10,13,16) 41.431 -DE/DX = 0.0 ! ! D38 D(14,10,13,1) 89.7716 -DE/DX = 0.0 ! ! D39 D(14,10,13,3) 91.1657 -DE/DX = 0.0 ! ! D40 D(14,10,13,4) 64.9624 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) -22.6225 -DE/DX = 0.0 ! ! D42 D(14,10,13,16) -163.6156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP72|Freq|RB3LYP|6-31G(d)|C6H10|SMW110|29-Oct-2012|0||# N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq||C hair RCE Mod Optfreq 6-31Gd||0,1|C,0.9524439643,-1.2184992953,-0.24681 52221|C,1.4293494856,0.0001880762,0.2712607522|H,1.3103598697,-2.14508 502,0.2017137477|H,0.8246908727,-1.2997856947,-1.3248195775|C,0.952144 4911,1.2187515559,-0.2468316643|H,1.8132448401,0.0002419019,1.29199579 4|H,1.3098345687,2.1454303695,0.2016835763|H,0.8243732693,1.2999913116 ,-1.3248371298|C,-0.9524279328,1.2185219029,0.2468350026|C,-1.42933455 55,-0.0001650223,-0.2712414639|H,-1.3103443219,2.1451074518,-0.2016925 604|H,-0.8246760734,1.2998072693,1.3248392934|C,-0.9521307635,-1.21872 89181,0.2468505107|H,-1.8132299407,-0.0002182643,-1.2919764816|H,-1.30 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 14:23:48 2012.