Entering Link 1 = C:\G09W\l1.exe PID= 4760. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 06-Dec-2012 ****************************************** %chk=H:\yr 3\computational lab\Module_3\cope rearrangement\transition structures \TS_chair__opt_freq_6-31G_3.chk ------------------------------------------------------ # opt=(calcfc,ts,noeigen) freq=noraman rb3lyp/6-31g(d) ------------------------------------------------------ 1/5=1,10=4,11=1,14=-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=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.41245 -0.00033 0.27765 H 1.80438 -0.00053 1.27958 C 0.97685 -1.20633 -0.25694 H 1.30059 -2.12605 0.19811 H 0.82224 -1.27788 -1.31758 C 0.97734 1.20606 -0.25659 H 0.82326 1.27811 -1.31728 H 1.3013 2.12548 0.19891 C -1.4125 0.00018 -0.27773 H -1.80445 0.0001 -1.27964 C -0.97728 -1.20596 0.25697 H -1.30109 -2.12565 -0.19813 H -0.82288 -1.27757 1.31767 C -0.9769 1.20633 0.25662 H -0.82275 1.27829 1.31728 H -1.3004 2.12596 -0.19879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0206 calculate D2E/DX2 analytically ! ! R7 R(3,12) 2.4572 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.3924 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.4574 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.3922 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R13 R(6,14) 2.0205 calculate D2E/DX2 analytically ! ! R14 R(6,15) 2.3922 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.4572 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.3923 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.4573 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1924 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.188 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.507 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0088 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.874 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8423 calculate D2E/DX2 analytically ! ! A7 A(1,3,12) 127.3205 calculate D2E/DX2 analytically ! ! A8 A(1,3,13) 90.4849 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 113.8241 calculate D2E/DX2 analytically ! ! A10 A(4,3,12) 87.0771 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 85.5576 calculate D2E/DX2 analytically ! ! A12 A(5,3,12) 82.2576 calculate D2E/DX2 analytically ! ! A13 A(5,3,13) 122.6556 calculate D2E/DX2 analytically ! ! A14 A(12,3,13) 43.5893 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 118.8718 calculate D2E/DX2 analytically ! ! A16 A(1,6,8) 119.0065 calculate D2E/DX2 analytically ! ! A17 A(1,6,14) 101.8508 calculate D2E/DX2 analytically ! ! A18 A(1,6,15) 90.5097 calculate D2E/DX2 analytically ! ! A19 A(1,6,16) 127.3272 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 113.8203 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 122.6606 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 82.2504 calculate D2E/DX2 analytically ! ! A23 A(8,6,15) 85.5401 calculate D2E/DX2 analytically ! ! A24 A(8,6,16) 87.0906 calculate D2E/DX2 analytically ! ! A25 A(15,6,16) 43.588 calculate D2E/DX2 analytically ! ! A26 A(10,9,11) 118.196 calculate D2E/DX2 analytically ! ! A27 A(10,9,14) 118.1957 calculate D2E/DX2 analytically ! ! A28 A(11,9,14) 120.4964 calculate D2E/DX2 analytically ! ! A29 A(3,11,9) 101.8437 calculate D2E/DX2 analytically ! ! A30 A(4,11,5) 43.5882 calculate D2E/DX2 analytically ! ! A31 A(4,11,9) 127.3176 calculate D2E/DX2 analytically ! ! A32 A(4,11,12) 87.0649 calculate D2E/DX2 analytically ! ! A33 A(4,11,13) 82.2682 calculate D2E/DX2 analytically ! ! A34 A(5,11,9) 90.4833 calculate D2E/DX2 analytically ! ! A35 A(5,11,12) 85.5433 calculate D2E/DX2 analytically ! ! A36 A(5,11,13) 122.6677 calculate D2E/DX2 analytically ! ! A37 A(9,11,12) 119.0121 calculate D2E/DX2 analytically ! ! A38 A(9,11,13) 118.8757 calculate D2E/DX2 analytically ! ! A39 A(12,11,13) 113.8213 calculate D2E/DX2 analytically ! ! A40 A(6,14,9) 101.856 calculate D2E/DX2 analytically ! ! A41 A(7,14,8) 43.5877 calculate D2E/DX2 analytically ! ! A42 A(7,14,9) 90.5123 calculate D2E/DX2 analytically ! ! A43 A(7,14,15) 122.6576 calculate D2E/DX2 analytically ! ! A44 A(7,14,16) 85.5343 calculate D2E/DX2 analytically ! ! A45 A(8,14,9) 127.33 calculate D2E/DX2 analytically ! ! A46 A(8,14,15) 82.2465 calculate D2E/DX2 analytically ! ! A47 A(8,14,16) 87.0834 calculate D2E/DX2 analytically ! ! A48 A(9,14,15) 118.8764 calculate D2E/DX2 analytically ! ! A49 A(9,14,16) 119.0095 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 113.816 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0856 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.5167 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 91.2287 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) 92.3662 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,13) 67.1029 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,4) -177.7863 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,5) 35.7826 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,11) -68.472 calculate D2E/DX2 analytically ! ! D9 D(6,1,3,12) -67.3345 calculate D2E/DX2 analytically ! ! D10 D(6,1,3,13) -92.5978 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 164.4845 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) 18.0698 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,14) -91.2479 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,15) -67.1124 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,16) -92.4061 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) -35.814 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) 177.7714 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,14) 68.4536 calculate D2E/DX2 analytically ! ! D19 D(3,1,6,15) 92.5891 calculate D2E/DX2 analytically ! ! D20 D(3,1,6,16) 67.2955 calculate D2E/DX2 analytically ! ! D21 D(1,3,11,9) 54.9972 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) -54.9555 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,3) 91.2291 calculate D2E/DX2 analytically ! ! D24 D(10,9,11,4) 92.3655 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,5) 67.1027 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,12) -18.0684 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,13) -164.5025 calculate D2E/DX2 analytically ! ! D28 D(14,9,11,3) -68.4755 calculate D2E/DX2 analytically ! ! D29 D(14,9,11,4) -67.3392 calculate D2E/DX2 analytically ! ! D30 D(14,9,11,5) -92.6019 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,12) -177.773 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,13) 35.7928 calculate D2E/DX2 analytically ! ! D33 D(10,9,14,6) -91.2455 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,7) -67.1112 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,8) -92.4046 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,15) 164.4853 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,16) 18.0659 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,6) 68.4591 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,7) 92.5935 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,8) 67.3001 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -35.81 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 177.7706 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412455 -0.000331 0.277647 2 1 0 1.804376 -0.000526 1.279576 3 6 0 0.976849 -1.206328 -0.256938 4 1 0 1.300591 -2.126051 0.198108 5 1 0 0.822236 -1.277875 -1.317576 6 6 0 0.977342 1.206061 -0.256590 7 1 0 0.823259 1.278108 -1.317280 8 1 0 1.301301 2.125478 0.198915 9 6 0 -1.412502 0.000179 -0.277728 10 1 0 -1.804449 0.000099 -1.279637 11 6 0 -0.977279 -1.205957 0.256968 12 1 0 -1.301088 -2.125649 -0.198131 13 1 0 -0.822879 -1.277567 1.317666 14 6 0 -0.976898 1.206332 0.256620 15 1 0 -0.822746 1.278291 1.317277 16 1 0 -1.300404 2.125957 -0.198795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389231 2.121234 0.000000 4 H 2.130147 2.437464 1.075996 0.000000 5 H 2.127254 3.056373 1.074233 1.801534 0.000000 6 C 1.389285 2.121236 2.412388 3.378492 2.705492 7 H 2.127287 3.056330 2.705612 3.756667 2.555984 8 H 2.130168 2.437377 3.378461 4.251530 3.756602 9 C 2.879031 3.574003 2.676768 3.479676 2.776465 10 H 3.574017 4.424159 3.199530 4.042959 2.921324 11 C 2.676713 3.199437 2.020573 2.457383 2.392199 12 H 3.479462 4.042731 2.457154 2.631680 2.545660 13 H 2.776633 2.921430 2.392378 2.546068 3.106591 14 C 2.676842 3.199755 3.146712 4.036726 3.447646 15 H 2.777018 2.922082 3.448192 4.165410 4.022736 16 H 3.479612 4.043163 4.036506 5.000228 4.164534 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.075994 1.801501 0.000000 9 C 2.676929 2.777120 3.479771 0.000000 10 H 3.199895 2.922255 4.043393 1.075846 0.000000 11 C 3.146762 3.448300 4.036553 1.389274 2.121305 12 H 4.036700 4.165442 5.000215 2.130233 2.437587 13 H 3.447823 4.022957 4.164668 2.127339 3.056451 14 C 2.020504 2.392253 2.457305 1.389275 2.121302 15 H 2.392194 3.106481 2.545591 2.127304 3.056383 16 H 2.457168 2.545546 2.631928 2.130194 2.437529 11 12 13 14 15 11 C 0.000000 12 H 1.076011 0.000000 13 H 1.074266 1.801546 0.000000 14 C 2.412290 3.378461 2.705420 0.000000 15 H 2.705481 3.756605 2.555858 1.074214 0.000000 16 H 3.378429 4.251605 3.756549 1.075996 1.801436 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412455 -0.000331 0.277647 2 1 0 1.804376 -0.000526 1.279576 3 6 0 0.976849 -1.206328 -0.256938 4 1 0 1.300591 -2.126051 0.198108 5 1 0 0.822236 -1.277875 -1.317576 6 6 0 0.977342 1.206061 -0.256590 7 1 0 0.823259 1.278108 -1.317280 8 1 0 1.301301 2.125478 0.198915 9 6 0 -1.412502 0.000179 -0.277728 10 1 0 -1.804449 0.000099 -1.279637 11 6 0 -0.977279 -1.205957 0.256968 12 1 0 -1.301088 -2.125649 -0.198131 13 1 0 -0.822879 -1.277567 1.317666 14 6 0 -0.976898 1.206332 0.256620 15 1 0 -0.822746 1.278291 1.317277 16 1 0 -1.300404 2.125957 -0.198795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907053 4.0335557 2.4716102 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 231.7580304089 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) = -234.554467925 A.U. after 13 cycles Convg = 0.4350D-08 -V/T = 2.0088 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.34D-01 2.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 2.31D-02 5.88D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 1.21D-04 3.30D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.62D-07 9.10D-05. 15 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.23D-10 2.08D-06. Inverted reduced A of dimension 195 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18064 -10.18063 -10.18063 -10.18062 -10.16428 Alpha occ. eigenvalues -- -10.16428 -0.80946 -0.75412 -0.69866 -0.63358 Alpha occ. eigenvalues -- -0.55681 -0.54559 -0.47459 -0.45426 -0.43562 Alpha occ. eigenvalues -- -0.40537 -0.37428 -0.36275 -0.35923 -0.35146 Alpha occ. eigenvalues -- -0.33795 -0.25142 -0.19864 Alpha virt. eigenvalues -- 0.00316 0.05038 0.11105 0.11488 0.13350 Alpha virt. eigenvalues -- 0.14413 0.15286 0.15849 0.19326 0.19532 Alpha virt. eigenvalues -- 0.20365 0.20557 0.22947 0.31507 0.32009 Alpha virt. eigenvalues -- 0.36212 0.36529 0.50414 0.50718 0.51346 Alpha virt. eigenvalues -- 0.52543 0.57458 0.57527 0.60768 0.63215 Alpha virt. eigenvalues -- 0.63415 0.65707 0.67288 0.73330 0.75327 Alpha virt. eigenvalues -- 0.80033 0.81749 0.82567 0.85339 0.87111 Alpha virt. eigenvalues -- 0.87620 0.88490 0.91303 0.95031 0.95386 Alpha virt. eigenvalues -- 0.96037 0.97170 0.99105 1.07671 1.17178 Alpha virt. eigenvalues -- 1.18934 1.22734 1.23585 1.37998 1.39787 Alpha virt. eigenvalues -- 1.41915 1.54304 1.56235 1.56322 1.73331 Alpha virt. eigenvalues -- 1.74432 1.74778 1.79715 1.81799 1.90164 Alpha virt. eigenvalues -- 1.99393 2.02591 2.04833 2.07409 2.08750 Alpha virt. eigenvalues -- 2.10248 2.24492 2.27061 2.27316 2.27760 Alpha virt. eigenvalues -- 2.30201 2.30994 2.33058 2.50894 2.54265 Alpha virt. eigenvalues -- 2.60299 2.60511 2.77896 2.81350 2.86801 Alpha virt. eigenvalues -- 2.89757 4.17402 4.27042 4.28237 4.41849 Alpha virt. eigenvalues -- 4.42268 4.51020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786278 0.379944 0.566718 -0.028269 -0.033458 0.566665 2 H 0.379944 0.617832 -0.054913 -0.007556 0.005999 -0.054917 3 C 0.566718 -0.054913 5.088276 0.362202 0.377041 -0.046231 4 H -0.028269 -0.007556 0.362202 0.574607 -0.042438 0.005824 5 H -0.033458 0.005999 0.377041 -0.042438 0.571799 -0.009277 6 C 0.566665 -0.054917 -0.046231 0.005824 -0.009277 5.088289 7 H -0.033452 0.005998 -0.009278 -0.000096 0.005323 0.377041 8 H -0.028271 -0.007558 0.005824 -0.000231 -0.000096 0.362204 9 C -0.052435 -0.000374 -0.038317 0.001936 -0.006981 -0.038317 10 H -0.000373 0.000027 -0.001125 -0.000045 0.001552 -0.001120 11 C -0.038319 -0.001125 0.137298 -0.008692 -0.020633 -0.023392 12 H 0.001937 -0.000045 -0.008702 -0.000774 -0.002026 0.000595 13 H -0.006982 0.001552 -0.020627 -0.002024 0.002259 -0.000205 14 C -0.038318 -0.001119 -0.023391 0.000595 -0.000204 0.137365 15 H -0.006980 0.001549 -0.000205 -0.000044 0.000080 -0.020630 16 H 0.001937 -0.000045 0.000595 -0.000002 -0.000045 -0.008705 7 8 9 10 11 12 1 C -0.033452 -0.028271 -0.052435 -0.000373 -0.038319 0.001937 2 H 0.005998 -0.007558 -0.000374 0.000027 -0.001125 -0.000045 3 C -0.009278 0.005824 -0.038317 -0.001125 0.137298 -0.008702 4 H -0.000096 -0.000231 0.001936 -0.000045 -0.008692 -0.000774 5 H 0.005323 -0.000096 -0.006981 0.001552 -0.020633 -0.002026 6 C 0.377041 0.362204 -0.038317 -0.001120 -0.023392 0.000595 7 H 0.571793 -0.042441 -0.006978 0.001549 -0.000204 -0.000044 8 H -0.042441 0.574624 0.001938 -0.000045 0.000595 -0.000002 9 C -0.006978 0.001938 4.786315 0.379946 0.566690 -0.028271 10 H 0.001549 -0.000045 0.379946 0.617803 -0.054907 -0.007553 11 C -0.000204 0.000595 0.566690 -0.054907 5.088309 0.362197 12 H -0.000044 -0.000002 -0.028271 -0.007553 0.362197 0.574621 13 H 0.000080 -0.000044 -0.033452 0.005997 0.377040 -0.042437 14 C -0.020626 -0.008697 0.566666 -0.054909 -0.046236 0.005824 15 H 0.002259 -0.002028 -0.033449 0.005997 -0.009277 -0.000096 16 H -0.002028 -0.000771 -0.028271 -0.007555 0.005825 -0.000231 13 14 15 16 1 C -0.006982 -0.038318 -0.006980 0.001937 2 H 0.001552 -0.001119 0.001549 -0.000045 3 C -0.020627 -0.023391 -0.000205 0.000595 4 H -0.002024 0.000595 -0.000044 -0.000002 5 H 0.002259 -0.000204 0.000080 -0.000045 6 C -0.000205 0.137365 -0.020630 -0.008705 7 H 0.000080 -0.020626 0.002259 -0.002028 8 H -0.000044 -0.008697 -0.002028 -0.000771 9 C -0.033452 0.566666 -0.033449 -0.028271 10 H 0.005997 -0.054909 0.005997 -0.007555 11 C 0.377040 -0.046236 -0.009277 0.005825 12 H -0.042437 0.005824 -0.000096 -0.000231 13 H 0.571787 -0.009276 0.005323 -0.000096 14 C -0.009276 5.088248 0.377046 0.362205 15 H 0.005323 0.377046 0.571785 -0.042446 16 H -0.000096 0.362205 -0.042446 0.574633 Mulliken atomic charges: 1 1 C -0.036621 2 H 0.114750 3 C -0.335164 4 H 0.145007 5 H 0.151106 6 C -0.335189 7 H 0.151107 8 H 0.145001 9 C -0.036646 10 H 0.114760 11 C -0.335168 12 H 0.145007 13 H 0.151106 14 C -0.335173 15 H 0.151116 16 H 0.145000 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078129 3 C -0.039050 6 C -0.039081 9 C 0.078114 11 C -0.039054 14 C -0.039057 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.409601 2 H 0.421650 3 C -0.869998 4 H 0.496943 5 H 0.367071 6 C -0.870116 7 H 0.367198 8 H 0.496896 9 C -0.409599 10 H 0.421704 11 C -0.870082 12 H 0.496884 13 H 0.367140 14 C -0.870176 15 H 0.367215 16 H 0.496870 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012049 2 H 0.000000 3 C -0.005984 4 H 0.000000 5 H 0.000000 6 C -0.006022 7 H 0.000000 8 H 0.000000 9 C 0.012106 10 H 0.000000 11 C -0.006058 12 H 0.000000 13 H 0.000000 14 C -0.006091 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 567.5964 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0002 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1998 YY= -35.4642 ZZ= -36.1377 XY= 0.0011 XZ= 1.7066 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2659 YY= 2.4697 ZZ= 1.7962 XY= 0.0011 XZ= 1.7066 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= -0.0021 ZZZ= 0.0001 XYY= 0.0013 XXY= -0.0005 XXZ= 0.0000 XZZ= -0.0007 YZZ= 0.0012 YYZ= 0.0003 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7218 YYYY= -312.4214 ZZZZ= -90.7551 XXXY= 0.0062 XXXZ= 10.3675 YYYX= 0.0009 YYYZ= -0.0006 ZZZX= 1.5177 ZZZY= -0.0004 XXYY= -110.9302 XXZZ= -72.9762 YYZZ= -69.1456 XXYZ= -0.0007 YYXZ= 3.5264 ZZXY= 0.0008 N-N= 2.317580304089D+02 E-N=-1.005911394789D+03 KE= 2.325126850211D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.972 0.000 120.975 11.610 -0.002 77.540 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 0.009047462 0.000027812 -0.004129641 2 1 0.002581496 -0.000007191 0.009829206 3 6 -0.005832734 -0.002150876 0.004186732 4 1 0.003728570 -0.008018620 0.002743099 5 1 -0.000693744 -0.001048984 -0.009246625 6 6 -0.005845322 0.002131451 0.004177142 7 1 -0.000700686 0.001049232 -0.009241206 8 1 0.003736601 0.008017072 0.002747911 9 6 -0.009025729 -0.000011961 0.004172461 10 1 -0.002575769 -0.000002493 -0.009833863 11 6 0.005821356 -0.002160282 -0.004194200 12 1 -0.003742068 -0.008005888 -0.002736614 13 1 0.000697832 -0.001041545 0.009221431 14 6 0.005842007 0.002166243 -0.004208763 15 1 0.000701129 0.001040145 0.009261799 16 1 -0.003740402 0.008015883 -0.002748867 ------------------------------------------------------------------- Cartesian Forces: Max 0.009833863 RMS 0.005244744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012669028 RMS 0.003464988 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 --- -0.01879 0.00441 0.00598 0.00601 0.00682 Eigenvalues --- 0.01413 0.01467 0.01658 0.01741 0.01866 Eigenvalues --- 0.02006 0.02194 0.02229 0.02262 0.02426 Eigenvalues --- 0.04111 0.05684 0.06679 0.07347 0.07744 Eigenvalues --- 0.08721 0.08823 0.09133 0.09298 0.11269 Eigenvalues --- 0.11505 0.11998 0.13907 0.28117 0.28272 Eigenvalues --- 0.30286 0.31164 0.31407 0.32052 0.32926 Eigenvalues --- 0.35684 0.37420 0.37709 0.38086 0.42274 Eigenvalues --- 0.49323 0.52022 Eigenvectors required to have negative eigenvalues: R6 R13 R17 R9 R15 1 0.35927 -0.35927 -0.22689 0.22688 -0.22683 R7 R8 R10 R16 R14 1 0.22678 0.13749 0.13747 -0.13745 -0.13742 RFO step: Lambda0=6.989468778D-10 Lambda=-4.42255972D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01404444 RMS(Int)= 0.00039248 Iteration 2 RMS(Cart)= 0.00022404 RMS(Int)= 0.00021764 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00021764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.01010 0.00000 0.02601 0.02601 2.05908 R2 2.62527 0.01267 0.00000 0.02805 0.02805 2.65331 R3 2.62537 0.01265 0.00000 0.02796 0.02796 2.65333 R4 2.03334 0.00667 0.00000 0.02389 0.02396 2.05730 R5 2.03001 0.00792 0.00000 0.02475 0.02476 2.05477 R6 3.81833 -0.00205 0.00000 -0.04126 -0.04144 3.77689 R7 4.64335 0.00272 0.00000 0.01598 0.01595 4.65930 R8 4.52094 0.00097 0.00000 -0.00408 -0.00402 4.51692 R9 4.64378 0.00271 0.00000 0.01561 0.01558 4.65936 R10 4.52060 0.00097 0.00000 -0.00383 -0.00376 4.51684 R11 2.03002 0.00792 0.00000 0.02474 0.02475 2.05477 R12 2.03333 0.00667 0.00000 0.02389 0.02396 2.05730 R13 3.81820 -0.00205 0.00000 -0.04113 -0.04130 3.77690 R14 4.52059 0.00098 0.00000 -0.00384 -0.00377 4.51682 R15 4.64338 0.00272 0.00000 0.01596 0.01594 4.65931 R16 4.52070 0.00097 0.00000 -0.00393 -0.00386 4.51684 R17 4.64363 0.00272 0.00000 0.01574 0.01571 4.65935 R18 2.03305 0.01011 0.00000 0.02602 0.02602 2.05908 R19 2.62535 0.01263 0.00000 0.02797 0.02797 2.65332 R20 2.62535 0.01265 0.00000 0.02797 0.02797 2.65332 R21 2.03337 0.00666 0.00000 0.02386 0.02393 2.05730 R22 2.03007 0.00790 0.00000 0.02470 0.02471 2.05478 R23 2.02997 0.00793 0.00000 0.02479 0.02480 2.05477 R24 2.03334 0.00667 0.00000 0.02389 0.02396 2.05729 A1 2.06285 -0.00005 0.00000 -0.00567 -0.00596 2.05688 A2 2.06277 -0.00005 0.00000 -0.00560 -0.00589 2.05688 A3 2.10324 -0.00008 0.00000 -0.00414 -0.00470 2.09854 A4 2.07710 0.00103 0.00000 -0.00598 -0.00655 2.07055 A5 2.07474 -0.00018 0.00000 -0.00960 -0.01004 2.06470 A6 1.77748 0.00063 0.00000 0.01950 0.01954 1.79702 A7 2.22216 0.00190 0.00000 0.02129 0.02118 2.24334 A8 1.57926 -0.00021 0.00000 0.01916 0.01926 1.59852 A9 1.98660 -0.00099 0.00000 -0.01530 -0.01585 1.97076 A10 1.51978 -0.00122 0.00000 0.01837 0.01828 1.53807 A11 1.49326 -0.00022 0.00000 0.01831 0.01833 1.51159 A12 1.43567 -0.00102 0.00000 0.00947 0.00959 1.44526 A13 2.14074 0.00100 0.00000 0.01670 0.01662 2.15736 A14 0.76078 0.00228 0.00000 0.00441 0.00419 0.76496 A15 2.07470 -0.00018 0.00000 -0.00957 -0.01001 2.06469 A16 2.07706 0.00102 0.00000 -0.00597 -0.00653 2.07052 A17 1.77763 0.00063 0.00000 0.01941 0.01945 1.79708 A18 1.57969 -0.00021 0.00000 0.01890 0.01900 1.59869 A19 2.22228 0.00190 0.00000 0.02122 0.02111 2.24339 A20 1.98654 -0.00099 0.00000 -0.01524 -0.01578 1.97076 A21 2.14083 0.00100 0.00000 0.01660 0.01652 2.15735 A22 1.43554 -0.00102 0.00000 0.00950 0.00962 1.44516 A23 1.49296 -0.00022 0.00000 0.01849 0.01850 1.51146 A24 1.52002 -0.00122 0.00000 0.01823 0.01815 1.53817 A25 0.76075 0.00229 0.00000 0.00443 0.00422 0.76497 A26 2.06291 -0.00006 0.00000 -0.00573 -0.00602 2.05689 A27 2.06290 -0.00006 0.00000 -0.00573 -0.00602 2.05689 A28 2.10306 -0.00005 0.00000 -0.00396 -0.00453 2.09853 A29 1.77751 0.00062 0.00000 0.01947 0.01950 1.79701 A30 0.76076 0.00228 0.00000 0.00442 0.00421 0.76496 A31 2.22211 0.00189 0.00000 0.02132 0.02121 2.24332 A32 1.51957 -0.00122 0.00000 0.01855 0.01847 1.53804 A33 1.43585 -0.00102 0.00000 0.00934 0.00946 1.44531 A34 1.57923 -0.00021 0.00000 0.01918 0.01927 1.59850 A35 1.49301 -0.00021 0.00000 0.01851 0.01853 1.51154 A36 2.14095 0.00100 0.00000 0.01655 0.01647 2.15742 A37 2.07715 0.00102 0.00000 -0.00604 -0.00661 2.07055 A38 2.07477 -0.00018 0.00000 -0.00963 -0.01008 2.06469 A39 1.98656 -0.00098 0.00000 -0.01525 -0.01580 1.97076 A40 1.77772 0.00062 0.00000 0.01933 0.01936 1.79708 A41 0.76075 0.00228 0.00000 0.00443 0.00422 0.76496 A42 1.57974 -0.00021 0.00000 0.01886 0.01895 1.59869 A43 2.14078 0.00100 0.00000 0.01664 0.01656 2.15734 A44 1.49286 -0.00021 0.00000 0.01857 0.01859 1.51144 A45 2.22233 0.00190 0.00000 0.02117 0.02106 2.24339 A46 1.43547 -0.00102 0.00000 0.00956 0.00968 1.44515 A47 1.51989 -0.00122 0.00000 0.01834 0.01826 1.53815 A48 2.07478 -0.00019 0.00000 -0.00964 -0.01009 2.06470 A49 2.07711 0.00102 0.00000 -0.00602 -0.00658 2.07053 A50 1.98646 -0.00098 0.00000 -0.01516 -0.01571 1.97076 D1 -0.31565 -0.00068 0.00000 -0.05234 -0.05218 -0.36783 D2 -2.87136 -0.00009 0.00000 0.00929 0.00907 -2.86229 D3 1.59224 0.00063 0.00000 -0.01321 -0.01314 1.57910 D4 1.61209 0.00015 0.00000 -0.01164 -0.01158 1.60052 D5 1.17117 -0.00108 0.00000 -0.02051 -0.02053 1.15064 D6 -3.10296 -0.00011 0.00000 -0.00276 -0.00263 -3.10559 D7 0.62452 0.00048 0.00000 0.05886 0.05862 0.68314 D8 -1.19506 0.00120 0.00000 0.03636 0.03640 -1.15866 D9 -1.17521 0.00072 0.00000 0.03794 0.03796 -1.13724 D10 -1.61614 -0.00052 0.00000 0.02906 0.02902 -1.58712 D11 2.87080 0.00009 0.00000 -0.00890 -0.00868 2.86211 D12 0.31538 0.00068 0.00000 0.05249 0.05233 0.36771 D13 -1.59258 -0.00063 0.00000 0.01341 0.01334 -1.57924 D14 -1.17133 0.00109 0.00000 0.02061 0.02063 -1.15071 D15 -1.61279 -0.00015 0.00000 0.01204 0.01198 -1.60081 D16 -0.62507 -0.00047 0.00000 -0.05849 -0.05824 -0.68331 D17 3.10270 0.00012 0.00000 0.00290 0.00277 3.10547 D18 1.19474 -0.00120 0.00000 -0.03617 -0.03622 1.15852 D19 1.61599 0.00052 0.00000 -0.02897 -0.02893 1.58706 D20 1.17453 -0.00072 0.00000 -0.03755 -0.03758 1.13695 D21 0.95988 -0.00044 0.00000 -0.01143 -0.01167 0.94821 D22 -0.95915 0.00043 0.00000 0.01100 0.01124 -0.94791 D23 1.59225 0.00064 0.00000 -0.01322 -0.01315 1.57910 D24 1.61208 0.00015 0.00000 -0.01164 -0.01158 1.60050 D25 1.17116 -0.00108 0.00000 -0.02051 -0.02053 1.15063 D26 -0.31535 -0.00068 0.00000 -0.05258 -0.05242 -0.36778 D27 -2.87111 -0.00009 0.00000 0.00910 0.00888 -2.86223 D28 -1.19512 0.00120 0.00000 0.03640 0.03645 -1.15868 D29 -1.17529 0.00072 0.00000 0.03798 0.03802 -1.13727 D30 -1.61621 -0.00052 0.00000 0.02911 0.02906 -1.58714 D31 -3.10272 -0.00012 0.00000 -0.00296 -0.00283 -3.10555 D32 0.62470 0.00047 0.00000 0.05872 0.05847 0.68317 D33 -1.59254 -0.00063 0.00000 0.01338 0.01330 -1.57923 D34 -1.17131 0.00109 0.00000 0.02059 0.02061 -1.15070 D35 -1.61276 -0.00015 0.00000 0.01202 0.01196 -1.60080 D36 2.87081 0.00010 0.00000 -0.00890 -0.00868 2.86213 D37 0.31531 0.00068 0.00000 0.05255 0.05239 0.36770 D38 1.19484 -0.00120 0.00000 -0.03625 -0.03629 1.15855 D39 1.61606 0.00052 0.00000 -0.02903 -0.02898 1.58708 D40 1.17461 -0.00072 0.00000 -0.03761 -0.03763 1.13697 D41 -0.62500 -0.00047 0.00000 -0.05853 -0.05828 -0.68328 D42 3.10268 0.00012 0.00000 0.00292 0.00279 3.10547 Item Value Threshold Converged? Maximum Force 0.012669 0.000450 NO RMS Force 0.003465 0.000300 NO Maximum Displacement 0.037360 0.001800 NO RMS Displacement 0.013941 0.001200 NO Predicted change in Energy=-2.359385D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428894 -0.000271 0.275292 2 1 0 1.818398 -0.000407 1.292913 3 6 0 0.967210 -1.217565 -0.250506 4 1 0 1.315912 -2.145746 0.199047 5 1 0 0.827255 -1.294473 -1.326052 6 6 0 0.967675 1.217275 -0.250353 7 1 0 0.827905 1.294418 -1.325909 8 1 0 1.316661 2.145248 0.199407 9 6 0 -1.428871 0.000231 -0.275288 10 1 0 -1.818373 0.000243 -1.292909 11 6 0 -0.967620 -1.217230 0.250511 12 1 0 -1.316613 -2.145284 -0.199077 13 1 0 -0.827743 -1.294202 1.326066 14 6 0 -0.967229 1.217601 0.250384 15 1 0 -0.827422 1.294675 1.325936 16 1 0 -1.315875 2.145709 -0.199360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089618 0.000000 3 C 1.404072 2.141993 0.000000 4 H 2.149800 2.459983 1.088674 0.000000 5 H 2.145048 3.084794 1.087337 1.813664 0.000000 6 C 1.404081 2.141997 2.434840 3.410739 2.736005 7 H 2.145052 3.084781 2.736047 3.794519 2.588892 8 H 2.149793 2.459946 3.410726 4.290995 3.794500 9 C 2.910319 3.606107 2.687908 3.516255 2.805435 10 H 3.606105 4.462352 3.213897 4.081047 2.945630 11 C 2.687914 3.213901 1.998646 2.465626 2.390208 12 H 3.516236 4.081033 2.465595 2.662460 2.567123 13 H 2.805494 2.945686 2.390253 2.567208 3.126140 14 C 2.687980 3.214052 3.150076 4.065400 3.466387 15 H 2.805655 2.945962 3.466587 4.207168 4.058902 16 H 3.516288 4.081221 4.065305 5.049913 4.206815 6 7 8 9 10 6 C 0.000000 7 H 1.087339 0.000000 8 H 1.088674 1.813666 0.000000 9 C 2.687982 2.805666 3.516302 0.000000 10 H 3.214055 2.945975 4.081237 1.089617 0.000000 11 C 3.150086 3.466610 4.065319 1.404076 2.142000 12 H 4.065391 4.207168 5.049910 2.149801 2.459983 13 H 3.466430 4.058952 4.206858 2.145052 3.084796 14 C 1.998647 2.390210 2.465620 1.404078 2.142000 15 H 2.390199 3.126082 2.567029 2.145051 3.084783 16 H 2.465601 2.567021 2.662567 2.149793 2.459955 11 12 13 14 15 11 C 0.000000 12 H 1.088674 0.000000 13 H 1.087341 1.813670 0.000000 14 C 2.434831 3.410731 2.736002 0.000000 15 H 2.736030 3.794508 2.588877 1.087335 0.000000 16 H 3.410722 4.290993 3.794495 1.088673 1.813663 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430325 -0.000122 0.267697 2 1 0 1.825225 -0.000210 1.283237 3 6 0 0.965991 -1.217469 -0.255637 4 1 0 1.317176 -2.145610 0.192062 5 1 0 0.820337 -1.294398 -1.330425 6 6 0 0.966188 1.217370 -0.255498 7 1 0 0.820704 1.294493 -1.330297 8 1 0 1.317456 2.145385 0.192400 9 6 0 -1.430322 0.000064 -0.267706 10 1 0 -1.825220 0.000027 -1.283246 11 6 0 -0.966153 -1.217344 0.255642 12 1 0 -1.317426 -2.145439 -0.192083 13 1 0 -0.820561 -1.294296 1.330440 14 6 0 -0.966030 1.217487 0.255503 15 1 0 -0.820525 1.294581 1.330297 16 1 0 -1.317160 2.145554 -0.192389 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5166546 4.0178805 2.4438614 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 230.1903950577 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) = -234.556885347 A.U. after 11 cycles Convg = 0.4608D-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 0.001923609 0.000004941 -0.001129793 2 1 -0.000227573 -0.000000890 0.000635096 3 6 -0.001445940 -0.000242656 0.000847173 4 1 0.000334775 -0.000416603 0.000117942 5 1 0.000149322 -0.000070073 -0.000496857 6 6 -0.001445946 0.000238451 0.000844285 7 1 0.000146895 0.000069723 -0.000495872 8 1 0.000335745 0.000417156 0.000116271 9 6 -0.001923829 0.000001510 0.001133335 10 1 0.000228447 -0.000000691 -0.000635956 11 6 0.001444942 -0.000242484 -0.000848232 12 1 -0.000336664 -0.000416842 -0.000116743 13 1 -0.000147069 -0.000070024 0.000494307 14 6 0.001447585 0.000241010 -0.000846892 15 1 -0.000147443 0.000069626 0.000498144 16 1 -0.000336856 0.000417847 -0.000116210 ------------------------------------------------------------------- Cartesian Forces: Max 0.001923829 RMS 0.000716370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000819925 RMS 0.000227126 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 0.01467 0.01658 0.01741 0.01963 Eigenvalues --- 0.02004 0.02193 0.02229 0.02261 0.02434 Eigenvalues --- 0.04111 0.05686 0.06674 0.07341 0.07737 Eigenvalues --- 0.08714 0.08819 0.09130 0.09294 0.11263 Eigenvalues --- 0.11485 0.11977 0.13898 0.28115 0.28271 Eigenvalues --- 0.30283 0.30959 0.31402 0.32047 0.32921 Eigenvalues --- 0.35663 0.37414 0.37709 0.38027 0.42269 Eigenvalues --- 0.49323 0.51684 Eigenvectors required to have negative eigenvalues: R13 R6 R17 R9 R15 1 0.36173 -0.36173 0.22710 -0.22710 0.22704 R7 R8 R10 R16 R14 1 -0.22700 -0.13777 -0.13775 0.13773 0.13771 RFO step: Lambda0=1.796163912D-12 Lambda=-1.64236334D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00520636 RMS(Int)= 0.00008339 Iteration 2 RMS(Cart)= 0.00005341 RMS(Int)= 0.00005529 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05908 0.00051 0.00000 0.00187 0.00187 2.06095 R2 2.65331 0.00082 0.00000 0.00531 0.00531 2.65862 R3 2.65333 0.00082 0.00000 0.00529 0.00529 2.65862 R4 2.05730 0.00040 0.00000 0.00222 0.00221 2.05951 R5 2.05477 0.00042 0.00000 0.00225 0.00224 2.05701 R6 3.77689 -0.00031 0.00000 -0.04744 -0.04745 3.72944 R7 4.65930 0.00011 0.00000 -0.03006 -0.03006 4.62924 R8 4.51692 0.00002 0.00000 -0.02474 -0.02473 4.49220 R9 4.65936 0.00011 0.00000 -0.03011 -0.03011 4.62925 R10 4.51684 0.00002 0.00000 -0.02466 -0.02465 4.49219 R11 2.05477 0.00042 0.00000 0.00225 0.00224 2.05701 R12 2.05730 0.00040 0.00000 0.00222 0.00221 2.05951 R13 3.77690 -0.00031 0.00000 -0.04743 -0.04745 3.72945 R14 4.51682 0.00002 0.00000 -0.02464 -0.02463 4.49219 R15 4.65931 0.00011 0.00000 -0.03006 -0.03006 4.62925 R16 4.51684 0.00002 0.00000 -0.02466 -0.02465 4.49219 R17 4.65935 0.00011 0.00000 -0.03010 -0.03010 4.62925 R18 2.05908 0.00051 0.00000 0.00187 0.00187 2.06095 R19 2.65332 0.00082 0.00000 0.00530 0.00530 2.65862 R20 2.65332 0.00082 0.00000 0.00529 0.00530 2.65862 R21 2.05730 0.00040 0.00000 0.00222 0.00221 2.05951 R22 2.05478 0.00042 0.00000 0.00225 0.00224 2.05701 R23 2.05477 0.00042 0.00000 0.00226 0.00225 2.05701 R24 2.05729 0.00040 0.00000 0.00222 0.00222 2.05951 A1 2.05688 -0.00005 0.00000 -0.00302 -0.00312 2.05376 A2 2.05688 -0.00005 0.00000 -0.00301 -0.00312 2.05376 A3 2.09854 0.00002 0.00000 -0.00407 -0.00424 2.09431 A4 2.07055 0.00002 0.00000 -0.00547 -0.00556 2.06499 A5 2.06470 -0.00007 0.00000 -0.00480 -0.00495 2.05975 A6 1.79702 0.00009 0.00000 0.00982 0.00984 1.80686 A7 2.24334 0.00016 0.00000 0.01264 0.01266 2.25600 A8 1.59852 0.00006 0.00000 0.00990 0.00994 1.60846 A9 1.97076 -0.00008 0.00000 -0.00600 -0.00614 1.96462 A10 1.53807 0.00002 0.00000 0.00583 0.00583 1.54389 A11 1.51159 0.00004 0.00000 0.00319 0.00319 1.51477 A12 1.44526 0.00000 0.00000 0.00574 0.00574 1.45100 A13 2.15736 0.00013 0.00000 0.01179 0.01179 2.16915 A14 0.76496 0.00013 0.00000 0.00412 0.00410 0.76907 A15 2.06469 -0.00007 0.00000 -0.00480 -0.00494 2.05975 A16 2.07052 0.00002 0.00000 -0.00544 -0.00554 2.06498 A17 1.79708 0.00009 0.00000 0.00977 0.00979 1.80687 A18 1.59869 0.00006 0.00000 0.00976 0.00980 1.60849 A19 2.24339 0.00016 0.00000 0.01260 0.01262 2.25601 A20 1.97076 -0.00008 0.00000 -0.00600 -0.00614 1.96462 A21 2.15735 0.00013 0.00000 0.01180 0.01179 2.16914 A22 1.44516 0.00000 0.00000 0.00582 0.00582 1.45098 A23 1.51146 0.00004 0.00000 0.00329 0.00329 1.51475 A24 1.53817 0.00001 0.00000 0.00575 0.00574 1.54391 A25 0.76497 0.00013 0.00000 0.00412 0.00410 0.76907 A26 2.05689 -0.00005 0.00000 -0.00302 -0.00313 2.05376 A27 2.05689 -0.00005 0.00000 -0.00302 -0.00313 2.05376 A28 2.09853 0.00002 0.00000 -0.00405 -0.00422 2.09431 A29 1.79701 0.00009 0.00000 0.00983 0.00984 1.80686 A30 0.76496 0.00013 0.00000 0.00412 0.00410 0.76907 A31 2.24332 0.00016 0.00000 0.01266 0.01268 2.25600 A32 1.53804 0.00002 0.00000 0.00586 0.00585 1.54389 A33 1.44531 0.00000 0.00000 0.00569 0.00569 1.45101 A34 1.59850 0.00006 0.00000 0.00991 0.00995 1.60845 A35 1.51154 0.00004 0.00000 0.00323 0.00323 1.51477 A36 2.15742 0.00013 0.00000 0.01174 0.01173 2.16915 A37 2.07055 0.00002 0.00000 -0.00546 -0.00556 2.06498 A38 2.06469 -0.00007 0.00000 -0.00480 -0.00494 2.05975 A39 1.97076 -0.00008 0.00000 -0.00600 -0.00614 1.96462 A40 1.79708 0.00009 0.00000 0.00977 0.00978 1.80687 A41 0.76496 0.00013 0.00000 0.00412 0.00410 0.76907 A42 1.59869 0.00006 0.00000 0.00976 0.00980 1.60849 A43 2.15734 0.00013 0.00000 0.01181 0.01180 2.16914 A44 1.51144 0.00004 0.00000 0.00331 0.00331 1.51475 A45 2.24339 0.00016 0.00000 0.01260 0.01262 2.25601 A46 1.44515 0.00000 0.00000 0.00583 0.00583 1.45098 A47 1.53815 0.00002 0.00000 0.00577 0.00576 1.54391 A48 2.06470 -0.00007 0.00000 -0.00480 -0.00495 2.05975 A49 2.07053 0.00002 0.00000 -0.00545 -0.00555 2.06498 A50 1.97076 -0.00008 0.00000 -0.00600 -0.00614 1.96462 D1 -0.36783 -0.00022 0.00000 -0.02316 -0.02312 -0.39095 D2 -2.86229 0.00003 0.00000 0.00530 0.00527 -2.85702 D3 1.57910 -0.00004 0.00000 -0.01051 -0.01051 1.56859 D4 1.60052 -0.00003 0.00000 -0.00822 -0.00819 1.59233 D5 1.15064 -0.00014 0.00000 -0.01413 -0.01416 1.13648 D6 -3.10559 0.00001 0.00000 0.00493 0.00495 -3.10064 D7 0.68314 0.00025 0.00000 0.03339 0.03333 0.71647 D8 -1.15866 0.00018 0.00000 0.01758 0.01756 -1.14110 D9 -1.13724 0.00019 0.00000 0.01987 0.01988 -1.11736 D10 -1.58712 0.00008 0.00000 0.01396 0.01391 -1.57321 D11 2.86211 -0.00002 0.00000 -0.00515 -0.00512 2.85699 D12 0.36771 0.00022 0.00000 0.02326 0.02322 0.39093 D13 -1.57924 0.00004 0.00000 0.01062 0.01062 -1.56862 D14 -1.15071 0.00014 0.00000 0.01418 0.01421 -1.13650 D15 -1.60081 0.00003 0.00000 0.00846 0.00842 -1.59239 D16 -0.68331 -0.00025 0.00000 -0.03324 -0.03319 -0.71650 D17 3.10547 -0.00001 0.00000 -0.00483 -0.00485 3.10062 D18 1.15852 -0.00018 0.00000 -0.01747 -0.01745 1.14108 D19 1.58706 -0.00008 0.00000 -0.01391 -0.01386 1.57319 D20 1.13695 -0.00019 0.00000 -0.01963 -0.01965 1.11730 D21 0.94821 -0.00010 0.00000 -0.00437 -0.00439 0.94383 D22 -0.94791 0.00010 0.00000 0.00412 0.00414 -0.94377 D23 1.57910 -0.00004 0.00000 -0.01051 -0.01051 1.56859 D24 1.60050 -0.00003 0.00000 -0.00821 -0.00817 1.59233 D25 1.15063 -0.00014 0.00000 -0.01412 -0.01415 1.13649 D26 -0.36778 -0.00022 0.00000 -0.02321 -0.02317 -0.39094 D27 -2.86223 0.00003 0.00000 0.00525 0.00522 -2.85701 D28 -1.15868 0.00018 0.00000 0.01760 0.01757 -1.14110 D29 -1.13727 0.00020 0.00000 0.01989 0.01991 -1.11737 D30 -1.58714 0.00008 0.00000 0.01398 0.01393 -1.57321 D31 -3.10555 0.00001 0.00000 0.00489 0.00491 -3.10064 D32 0.68317 0.00025 0.00000 0.03336 0.03330 0.71647 D33 -1.57923 0.00004 0.00000 0.01061 0.01061 -1.56862 D34 -1.15070 0.00014 0.00000 0.01418 0.01420 -1.13650 D35 -1.60080 0.00003 0.00000 0.00845 0.00841 -1.59239 D36 2.86213 -0.00002 0.00000 -0.00517 -0.00514 2.85699 D37 0.36770 0.00022 0.00000 0.02327 0.02323 0.39092 D38 1.15855 -0.00018 0.00000 -0.01749 -0.01747 1.14108 D39 1.58708 -0.00008 0.00000 -0.01393 -0.01388 1.57320 D40 1.13697 -0.00019 0.00000 -0.01965 -0.01967 1.11731 D41 -0.68328 -0.00025 0.00000 -0.03327 -0.03322 -0.71650 D42 3.10547 -0.00001 0.00000 -0.00483 -0.00485 3.10062 Item Value Threshold Converged? Maximum Force 0.000820 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.023126 0.001800 NO RMS Displacement 0.005204 0.001200 NO Predicted change in Energy=-8.421688D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429735 -0.000245 0.271814 2 1 0 1.814456 -0.000332 1.292311 3 6 0 0.955004 -1.218514 -0.247573 4 1 0 1.311459 -2.145611 0.200973 5 1 0 0.825147 -1.298869 -1.325333 6 6 0 0.955439 1.218212 -0.247529 7 1 0 0.825636 1.298660 -1.325289 8 1 0 1.312212 2.145163 0.201067 9 6 0 -1.429712 0.000260 -0.271801 10 1 0 -1.814436 0.000323 -1.292298 11 6 0 -0.955410 -1.218182 0.247570 12 1 0 -1.312190 -2.145146 -0.200993 13 1 0 -0.825585 -1.298598 1.325328 14 6 0 -0.954991 1.218543 0.247560 15 1 0 -0.825160 1.298931 1.325321 16 1 0 -1.311439 2.145625 -0.201023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090608 0.000000 3 C 1.406879 2.143331 0.000000 4 H 2.149791 2.458912 1.089846 0.000000 5 H 2.145420 3.084963 1.088525 1.811928 0.000000 6 C 1.406880 2.143331 2.436726 3.412215 2.741228 7 H 2.145420 3.084959 2.741235 3.798487 2.597528 8 H 2.149789 2.458904 3.412213 4.290774 3.798484 9 C 2.910662 3.601538 2.678220 3.513160 2.807499 10 H 3.601539 4.455228 3.201063 4.075059 2.942173 11 C 2.678222 3.201063 1.973536 2.449692 2.377165 12 H 3.513160 4.075059 2.449690 2.654262 2.559010 13 H 2.807504 2.942177 2.377168 2.559015 3.122646 14 C 2.678236 3.201093 3.135679 4.056661 3.461249 15 H 2.807541 2.942236 3.461287 4.206444 4.061779 16 H 3.513171 4.075095 4.056644 5.045384 4.206377 6 7 8 9 10 6 C 0.000000 7 H 1.088525 0.000000 8 H 1.089846 1.811929 0.000000 9 C 2.678234 2.807539 3.513169 0.000000 10 H 3.201093 2.942235 4.075095 1.090608 0.000000 11 C 3.135678 3.461286 4.056644 1.406879 2.143331 12 H 4.056659 4.206441 5.045383 2.149789 2.458910 13 H 3.461251 4.061779 4.206380 2.145419 3.084962 14 C 1.973539 2.377164 2.449693 1.406880 2.143331 15 H 2.377164 3.122637 2.558987 2.145420 3.084960 16 H 2.449693 2.558988 2.654284 2.149788 2.458903 11 12 13 14 15 11 C 0.000000 12 H 1.089846 0.000000 13 H 1.088524 1.811928 0.000000 14 C 2.436725 3.412213 2.741228 0.000000 15 H 2.741235 3.798487 2.597530 1.088525 0.000000 16 H 3.412212 4.290772 3.798484 1.089845 1.811928 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431637 0.000000 0.261542 2 1 0 1.823671 -0.000010 1.279253 3 6 0 0.953410 -1.218357 -0.254418 4 1 0 1.313241 -2.145388 0.191565 5 1 0 0.815838 -1.298743 -1.331218 6 6 0 0.953409 1.218368 -0.254392 7 1 0 0.815863 1.298785 -1.331193 8 1 0 1.313226 2.145386 0.191627 9 6 0 -1.431636 -0.000011 -0.261543 10 1 0 -1.823671 -0.000024 -1.279253 11 6 0 -0.953401 -1.218364 0.254419 12 1 0 -1.313224 -2.145396 -0.191567 13 1 0 -0.815833 -1.298750 1.331219 14 6 0 -0.953419 1.218361 0.254392 15 1 0 -0.815873 1.298780 1.331193 16 1 0 -1.313243 2.145376 -0.191628 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152699 4.0592823 2.4558525 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 230.5233502306 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) = -234.556980281 A.U. after 11 cycles Convg = 0.1376D-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 0.000263020 0.000000673 -0.000009930 2 1 -0.000079869 -0.000000183 -0.000041580 3 6 -0.000211995 -0.000180049 0.000076819 4 1 -0.000012894 0.000023385 -0.000017464 5 1 0.000016303 -0.000008000 0.000023384 6 6 -0.000211761 0.000179374 0.000076248 7 1 0.000015942 0.000008037 0.000023337 8 1 -0.000012768 -0.000023144 -0.000017808 9 6 -0.000263626 0.000000753 0.000009963 10 1 0.000080043 -0.000000191 0.000041597 11 6 0.000211854 -0.000180380 -0.000077410 12 1 0.000012862 0.000023187 0.000017576 13 1 -0.000016041 -0.000008030 -0.000022924 14 6 0.000212173 0.000179666 -0.000076120 15 1 -0.000015972 0.000007911 -0.000023423 16 1 0.000012729 -0.000023007 0.000017735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263626 RMS 0.000101573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163880 RMS 0.000036018 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 --- -0.01878 0.00403 0.00598 0.00601 0.00684 Eigenvalues --- 0.01413 0.01467 0.01657 0.01741 0.01950 Eigenvalues --- 0.02003 0.02192 0.02229 0.02260 0.02433 Eigenvalues --- 0.04110 0.05683 0.06669 0.07334 0.07730 Eigenvalues --- 0.08704 0.08813 0.09124 0.09288 0.11254 Eigenvalues --- 0.11455 0.11947 0.13884 0.28110 0.28267 Eigenvalues --- 0.30280 0.30961 0.31396 0.32041 0.32916 Eigenvalues --- 0.35654 0.37405 0.37708 0.38024 0.42265 Eigenvalues --- 0.49322 0.51598 Eigenvectors required to have negative eigenvalues: R6 R13 R9 R17 R15 1 -0.36237 0.36235 -0.22699 0.22698 0.22692 R7 R8 R10 R16 R14 1 -0.22690 -0.13812 -0.13810 0.13808 0.13805 RFO step: Lambda0=1.245656356D-12 Lambda=-5.67072523D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139697 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R2 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R3 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R4 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R5 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R6 3.72944 -0.00004 0.00000 -0.01139 -0.01139 3.71805 R7 4.62924 -0.00003 0.00000 -0.00848 -0.00848 4.62076 R8 4.49220 -0.00002 0.00000 -0.00681 -0.00681 4.48538 R9 4.62925 -0.00003 0.00000 -0.00848 -0.00848 4.62076 R10 4.49219 -0.00002 0.00000 -0.00681 -0.00681 4.48538 R11 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R12 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R13 3.72945 -0.00004 0.00000 -0.01139 -0.01139 3.71805 R14 4.49219 -0.00002 0.00000 -0.00680 -0.00680 4.48538 R15 4.62925 -0.00003 0.00000 -0.00849 -0.00848 4.62076 R16 4.49219 -0.00002 0.00000 -0.00681 -0.00681 4.48538 R17 4.62925 -0.00003 0.00000 -0.00849 -0.00849 4.62076 R18 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R19 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R20 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R21 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R22 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R23 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R24 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 A1 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05313 A2 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05312 A3 2.09431 0.00004 0.00000 -0.00076 -0.00077 2.09354 A4 2.06499 0.00001 0.00000 -0.00107 -0.00108 2.06391 A5 2.05975 -0.00001 0.00000 -0.00088 -0.00088 2.05887 A6 1.80686 0.00000 0.00000 0.00192 0.00192 1.80878 A7 2.25600 0.00000 0.00000 0.00269 0.00269 2.25869 A8 1.60846 0.00001 0.00000 0.00198 0.00198 1.61044 A9 1.96462 -0.00002 0.00000 -0.00121 -0.00122 1.96340 A10 1.54389 0.00001 0.00000 0.00086 0.00085 1.54475 A11 1.51477 0.00000 0.00000 0.00014 0.00014 1.51492 A12 1.45100 0.00001 0.00000 0.00092 0.00092 1.45192 A13 2.16915 0.00001 0.00000 0.00245 0.00245 2.17160 A14 0.76907 0.00000 0.00000 0.00108 0.00108 0.77015 A15 2.05975 -0.00001 0.00000 -0.00088 -0.00088 2.05887 A16 2.06498 0.00001 0.00000 -0.00107 -0.00107 2.06391 A17 1.80687 0.00000 0.00000 0.00191 0.00191 1.80878 A18 1.60849 0.00001 0.00000 0.00195 0.00195 1.61044 A19 2.25601 0.00000 0.00000 0.00267 0.00268 2.25869 A20 1.96462 -0.00002 0.00000 -0.00122 -0.00122 1.96340 A21 2.16914 0.00001 0.00000 0.00246 0.00246 2.17160 A22 1.45098 0.00001 0.00000 0.00094 0.00094 1.45192 A23 1.51475 0.00000 0.00000 0.00017 0.00017 1.51492 A24 1.54391 0.00001 0.00000 0.00084 0.00083 1.54475 A25 0.76907 0.00000 0.00000 0.00108 0.00108 0.77014 A26 2.05376 -0.00002 0.00000 -0.00064 -0.00064 2.05312 A27 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05313 A28 2.09431 0.00004 0.00000 -0.00076 -0.00077 2.09354 A29 1.80686 0.00000 0.00000 0.00192 0.00192 1.80878 A30 0.76907 0.00000 0.00000 0.00108 0.00108 0.77014 A31 2.25600 0.00000 0.00000 0.00269 0.00269 2.25869 A32 1.54389 0.00001 0.00000 0.00086 0.00086 1.54475 A33 1.45101 0.00001 0.00000 0.00091 0.00091 1.45192 A34 1.60845 0.00001 0.00000 0.00198 0.00199 1.61044 A35 1.51477 0.00000 0.00000 0.00015 0.00014 1.51492 A36 2.16915 0.00001 0.00000 0.00245 0.00245 2.17160 A37 2.06498 0.00001 0.00000 -0.00107 -0.00107 2.06391 A38 2.05975 -0.00001 0.00000 -0.00088 -0.00088 2.05887 A39 1.96462 -0.00002 0.00000 -0.00122 -0.00122 1.96340 A40 1.80687 0.00000 0.00000 0.00191 0.00191 1.80878 A41 0.76907 0.00000 0.00000 0.00108 0.00108 0.77015 A42 1.60849 0.00001 0.00000 0.00195 0.00195 1.61044 A43 2.16914 0.00001 0.00000 0.00246 0.00246 2.17160 A44 1.51475 0.00000 0.00000 0.00017 0.00017 1.51492 A45 2.25601 0.00000 0.00000 0.00268 0.00268 2.25869 A46 1.45098 0.00001 0.00000 0.00094 0.00094 1.45192 A47 1.54391 0.00001 0.00000 0.00084 0.00083 1.54475 A48 2.05975 -0.00001 0.00000 -0.00088 -0.00088 2.05887 A49 2.06498 0.00001 0.00000 -0.00107 -0.00107 2.06391 A50 1.96462 -0.00002 0.00000 -0.00122 -0.00122 1.96340 D1 -0.39095 -0.00003 0.00000 -0.00389 -0.00389 -0.39484 D2 -2.85702 0.00000 0.00000 0.00139 0.00139 -2.85563 D3 1.56859 -0.00001 0.00000 -0.00178 -0.00178 1.56681 D4 1.59233 0.00000 0.00000 -0.00119 -0.00119 1.59114 D5 1.13648 -0.00002 0.00000 -0.00268 -0.00268 1.13380 D6 -3.10064 0.00000 0.00000 0.00136 0.00136 -3.09928 D7 0.71647 0.00003 0.00000 0.00664 0.00664 0.72311 D8 -1.14110 0.00001 0.00000 0.00347 0.00347 -1.13764 D9 -1.11736 0.00003 0.00000 0.00406 0.00406 -1.11330 D10 -1.57321 0.00001 0.00000 0.00257 0.00257 -1.57064 D11 2.85699 0.00000 0.00000 -0.00136 -0.00136 2.85563 D12 0.39093 0.00003 0.00000 0.00391 0.00391 0.39484 D13 -1.56862 0.00001 0.00000 0.00181 0.00181 -1.56681 D14 -1.13650 0.00002 0.00000 0.00269 0.00269 -1.13380 D15 -1.59239 0.00000 0.00000 0.00125 0.00125 -1.59114 D16 -0.71650 -0.00003 0.00000 -0.00661 -0.00661 -0.72311 D17 3.10062 0.00000 0.00000 -0.00134 -0.00134 3.09928 D18 1.14108 -0.00001 0.00000 -0.00344 -0.00344 1.13764 D19 1.57319 -0.00001 0.00000 -0.00256 -0.00256 1.57064 D20 1.11730 -0.00003 0.00000 -0.00400 -0.00400 1.11330 D21 0.94383 -0.00004 0.00000 -0.00097 -0.00097 0.94285 D22 -0.94377 0.00004 0.00000 0.00091 0.00091 -0.94285 D23 1.56859 -0.00001 0.00000 -0.00178 -0.00179 1.56681 D24 1.59233 0.00000 0.00000 -0.00119 -0.00119 1.59114 D25 1.13649 -0.00002 0.00000 -0.00268 -0.00268 1.13380 D26 -0.39094 -0.00003 0.00000 -0.00390 -0.00390 -0.39484 D27 -2.85701 0.00000 0.00000 0.00138 0.00138 -2.85563 D28 -1.14110 0.00001 0.00000 0.00347 0.00347 -1.13764 D29 -1.11737 0.00003 0.00000 0.00406 0.00406 -1.11330 D30 -1.57321 0.00001 0.00000 0.00257 0.00257 -1.57064 D31 -3.10064 0.00000 0.00000 0.00136 0.00136 -3.09928 D32 0.71647 0.00003 0.00000 0.00664 0.00664 0.72311 D33 -1.56862 0.00001 0.00000 0.00181 0.00181 -1.56681 D34 -1.13650 0.00002 0.00000 0.00269 0.00270 -1.13380 D35 -1.59239 0.00000 0.00000 0.00125 0.00125 -1.59114 D36 2.85699 0.00000 0.00000 -0.00136 -0.00136 2.85563 D37 0.39092 0.00003 0.00000 0.00392 0.00392 0.39484 D38 1.14108 -0.00001 0.00000 -0.00344 -0.00344 1.13764 D39 1.57320 -0.00001 0.00000 -0.00256 -0.00256 1.57064 D40 1.11731 -0.00003 0.00000 -0.00400 -0.00400 1.11330 D41 -0.71650 -0.00003 0.00000 -0.00661 -0.00661 -0.72311 D42 3.10062 0.00000 0.00000 -0.00134 -0.00134 3.09928 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005570 0.001800 NO RMS Displacement 0.001397 0.001200 NO Predicted change in Energy=-2.835307D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429370 -0.000239 0.271158 2 1 0 1.813336 -0.000313 1.291867 3 6 0 0.952064 -1.218776 -0.246902 4 1 0 1.309736 -2.145475 0.201588 5 1 0 0.824213 -1.300009 -1.324899 6 6 0 0.952492 1.218473 -0.246884 7 1 0 0.824669 1.299766 -1.324880 8 1 0 1.310488 2.145040 0.201619 9 6 0 -1.429350 0.000267 -0.271145 10 1 0 -1.813315 0.000341 -1.291853 11 6 0 -0.952471 -1.218445 0.246897 12 1 0 -1.310468 -2.145013 -0.201606 13 1 0 -0.824648 -1.299739 1.324893 14 6 0 -0.952043 1.218804 0.246915 15 1 0 -0.824192 1.300036 1.324912 16 1 0 -1.309715 2.145503 -0.201575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407494 2.143420 0.000000 4 H 2.149696 2.458463 1.089882 0.000000 5 H 2.145463 3.084645 1.088587 1.811272 0.000000 6 C 1.407494 2.143420 2.437249 3.412462 2.742503 7 H 2.145463 3.084644 2.742502 3.799353 2.599775 8 H 2.149696 2.458463 3.412462 4.290515 3.799353 9 C 2.909703 3.599724 2.675403 3.511449 2.807073 10 H 3.599724 4.452887 3.197733 4.072879 2.940843 11 C 2.675403 3.197732 1.967509 2.445203 2.373563 12 H 3.511449 4.072879 2.445202 2.651044 2.555911 13 H 2.807072 2.940842 2.373562 2.555910 3.120919 14 C 2.675403 3.197732 3.132295 4.054142 3.459783 15 H 2.807072 2.940842 3.459783 4.205598 4.061892 16 H 3.511449 4.072879 4.054143 5.043467 4.205598 6 7 8 9 10 6 C 0.000000 7 H 1.088587 0.000000 8 H 1.089882 1.811272 0.000000 9 C 2.675403 2.807072 3.511448 0.000000 10 H 3.197733 2.940842 4.072879 1.090539 0.000000 11 C 3.132295 3.459783 4.054142 1.407494 2.143420 12 H 4.054142 4.205597 5.043466 2.149696 2.458463 13 H 3.459783 4.061892 4.205598 2.145463 3.084644 14 C 1.967509 2.373562 2.445202 1.407494 2.143420 15 H 2.373563 3.120919 2.555911 2.145463 3.084644 16 H 2.445203 2.555911 2.651043 2.149696 2.458463 11 12 13 14 15 11 C 0.000000 12 H 1.089882 0.000000 13 H 1.088587 1.811272 0.000000 14 C 2.437249 3.412462 2.742503 0.000000 15 H 2.742502 3.799353 2.599775 1.088587 0.000000 16 H 3.412462 4.290515 3.799353 1.089882 1.811272 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431399 0.000001 0.260171 2 1 0 1.823188 0.000002 1.277903 3 6 0 0.950345 -1.218624 -0.254202 4 1 0 1.311612 -2.145257 0.191535 5 1 0 0.814238 -1.299887 -1.331185 6 6 0 0.950343 1.218625 -0.254202 7 1 0 0.814235 1.299888 -1.331185 8 1 0 1.311609 2.145259 0.191534 9 6 0 -1.431399 -0.000001 -0.260171 10 1 0 -1.823189 -0.000001 -1.277903 11 6 0 -0.950343 -1.218625 0.254202 12 1 0 -1.311609 -2.145259 -0.191535 13 1 0 -0.814235 -1.299888 1.331185 14 6 0 -0.950345 1.218624 0.254202 15 1 0 -0.814237 1.299886 1.331185 16 1 0 -1.311612 2.145257 -0.191534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148386 4.0709630 2.4592890 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 230.6289761290 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 7 cycles Convg = 0.9642D-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 0.000012514 -0.000000070 0.000037567 2 1 -0.000004326 -0.000000003 -0.000008127 3 6 -0.000000622 -0.000029339 -0.000011691 4 1 -0.000001155 0.000005079 0.000000382 5 1 0.000004325 0.000000062 0.000003778 6 6 -0.000000697 0.000029348 -0.000011673 7 1 0.000004348 -0.000000038 0.000003722 8 1 -0.000001106 -0.000005023 0.000000394 9 6 -0.000012391 0.000000020 -0.000037603 10 1 0.000004351 0.000000007 0.000008192 11 6 0.000000595 -0.000029359 0.000011539 12 1 0.000001144 0.000005101 -0.000000354 13 1 -0.000004344 0.000000062 -0.000003653 14 6 0.000000529 0.000029214 0.000011709 15 1 -0.000004306 -0.000000027 -0.000003790 16 1 0.000001142 -0.000005033 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037603 RMS 0.000012523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027112 RMS 0.000005411 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 0.01657 0.01741 0.01950 Eigenvalues --- 0.02003 0.02191 0.02229 0.02260 0.02431 Eigenvalues --- 0.04110 0.05681 0.06668 0.07333 0.07728 Eigenvalues --- 0.08702 0.08811 0.09123 0.09287 0.11252 Eigenvalues --- 0.11448 0.11940 0.13881 0.28109 0.28266 Eigenvalues --- 0.30280 0.30956 0.31394 0.32040 0.32915 Eigenvalues --- 0.35651 0.37403 0.37708 0.38020 0.42264 Eigenvalues --- 0.49321 0.51614 Eigenvectors required to have negative eigenvalues: R6 R13 R9 R17 R15 1 0.36249 -0.36246 0.22696 -0.22693 -0.22688 R7 R8 R10 R16 R14 1 0.22686 0.13819 0.13818 -0.13815 -0.13812 RFO step: Lambda0=1.958502804D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R2 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R3 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R4 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R5 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R6 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R7 4.62076 0.00000 0.00000 0.00017 0.00017 4.62094 R8 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R9 4.62076 0.00000 0.00000 0.00017 0.00017 4.62094 R10 4.48538 0.00000 0.00000 0.00014 0.00014 4.48553 R11 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R12 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R13 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R14 4.48538 0.00000 0.00000 0.00014 0.00014 4.48553 R15 4.62076 0.00000 0.00000 0.00017 0.00017 4.62094 R16 4.48538 0.00000 0.00000 0.00014 0.00014 4.48553 R17 4.62076 0.00000 0.00000 0.00017 0.00017 4.62094 R18 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R19 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R20 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R21 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R22 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R23 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R24 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 A1 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A2 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A3 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A4 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A7 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A8 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A9 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A10 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A11 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A12 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A13 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A14 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A15 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A16 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A17 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A18 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A19 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A22 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A23 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A24 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A25 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A26 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A27 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A28 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A29 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A30 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A31 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A32 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A33 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A34 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A35 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A36 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A37 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A38 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A39 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A40 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A41 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A43 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A44 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A45 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A46 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A47 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A48 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A49 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D2 -2.85563 0.00000 0.00000 0.00003 0.00003 -2.85560 D3 1.56681 0.00000 0.00000 0.00007 0.00007 1.56687 D4 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D5 1.13380 0.00000 0.00000 0.00009 0.00009 1.13389 D6 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D7 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72302 D8 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D9 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11336 D10 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D11 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85560 D12 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39476 D13 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56687 D14 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13389 D15 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D16 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D17 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D18 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D19 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D20 1.11330 0.00000 0.00000 0.00006 0.00006 1.11336 D21 0.94285 0.00000 0.00000 0.00001 0.00001 0.94286 D22 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94286 D23 1.56681 0.00000 0.00000 0.00007 0.00007 1.56687 D24 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D25 1.13380 0.00000 0.00000 0.00009 0.00009 1.13389 D26 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D27 -2.85563 0.00000 0.00000 0.00003 0.00003 -2.85560 D28 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D29 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D30 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D31 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D32 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72302 D33 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56687 D34 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13389 D35 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D36 2.85563 0.00000 0.00000 -0.00003 -0.00003 2.85560 D37 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39476 D38 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D39 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D40 1.11330 0.00000 0.00000 0.00006 0.00006 1.11337 D41 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D42 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000109 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-4.901138D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,11) 1.9675 -DE/DX = 0.0 ! ! R7 R(3,12) 2.4452 -DE/DX = 0.0 ! ! R8 R(3,13) 2.3736 -DE/DX = 0.0 ! ! R9 R(4,11) 2.4452 -DE/DX = 0.0 ! ! R10 R(5,11) 2.3736 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R13 R(6,14) 1.9675 -DE/DX = 0.0 ! ! R14 R(6,15) 2.3736 -DE/DX = 0.0 ! ! R15 R(6,16) 2.4452 -DE/DX = 0.0 ! ! R16 R(7,14) 2.3736 -DE/DX = 0.0 ! ! R17 R(8,14) 2.4452 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R19 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R20 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R22 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6354 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6354 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.951 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2534 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9645 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.6353 -DE/DX = 0.0 ! ! A7 A(1,3,12) 129.4132 -DE/DX = 0.0 ! ! A8 A(1,3,13) 92.2715 -DE/DX = 0.0 ! ! A9 A(4,3,5) 112.4944 -DE/DX = 0.0 ! ! A10 A(4,3,12) 88.5075 -DE/DX = 0.0 ! ! A11 A(4,3,13) 86.7983 -DE/DX = 0.0 ! ! A12 A(5,3,12) 83.189 -DE/DX = 0.0 ! ! A13 A(5,3,13) 124.4237 -DE/DX = 0.0 ! ! A14 A(12,3,13) 44.1261 -DE/DX = 0.0 ! ! A15 A(1,6,7) 117.9645 -DE/DX = 0.0 ! ! A16 A(1,6,8) 118.2534 -DE/DX = 0.0 ! ! A17 A(1,6,14) 103.6353 -DE/DX = 0.0 ! ! A18 A(1,6,15) 92.2714 -DE/DX = 0.0 ! ! A19 A(1,6,16) 129.4132 -DE/DX = 0.0 ! ! A20 A(7,6,8) 112.4944 -DE/DX = 0.0 ! ! A21 A(7,6,15) 124.4236 -DE/DX = 0.0 ! ! A22 A(7,6,16) 83.1889 -DE/DX = 0.0 ! ! A23 A(8,6,15) 86.7983 -DE/DX = 0.0 ! ! A24 A(8,6,16) 88.5075 -DE/DX = 0.0 ! ! A25 A(15,6,16) 44.1261 -DE/DX = 0.0 ! ! A26 A(10,9,11) 117.6354 -DE/DX = 0.0 ! ! A27 A(10,9,14) 117.6354 -DE/DX = 0.0 ! ! A28 A(11,9,14) 119.951 -DE/DX = 0.0 ! ! A29 A(3,11,9) 103.6353 -DE/DX = 0.0 ! ! A30 A(4,11,5) 44.1261 -DE/DX = 0.0 ! ! A31 A(4,11,9) 129.4132 -DE/DX = 0.0 ! ! A32 A(4,11,12) 88.5075 -DE/DX = 0.0 ! ! A33 A(4,11,13) 83.1889 -DE/DX = 0.0 ! ! A34 A(5,11,9) 92.2715 -DE/DX = 0.0 ! ! A35 A(5,11,12) 86.7983 -DE/DX = 0.0 ! ! A36 A(5,11,13) 124.4236 -DE/DX = 0.0 ! ! A37 A(9,11,12) 118.2534 -DE/DX = 0.0 ! ! A38 A(9,11,13) 117.9645 -DE/DX = 0.0 ! ! A39 A(12,11,13) 112.4944 -DE/DX = 0.0 ! ! A40 A(6,14,9) 103.6353 -DE/DX = 0.0 ! ! A41 A(7,14,8) 44.1261 -DE/DX = 0.0 ! ! A42 A(7,14,9) 92.2714 -DE/DX = 0.0 ! ! A43 A(7,14,15) 124.4237 -DE/DX = 0.0 ! ! A44 A(7,14,16) 86.7983 -DE/DX = 0.0 ! ! A45 A(8,14,9) 129.4132 -DE/DX = 0.0 ! ! A46 A(8,14,15) 83.189 -DE/DX = 0.0 ! ! A47 A(8,14,16) 88.5075 -DE/DX = 0.0 ! ! A48 A(9,14,15) 117.9644 -DE/DX = 0.0 ! ! A49 A(9,14,16) 118.2534 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.4944 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -22.6227 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.6156 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 89.7715 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) 91.1655 -DE/DX = 0.0 ! ! D5 D(2,1,3,13) 64.9622 -DE/DX = 0.0 ! ! D6 D(6,1,3,4) -177.5759 -DE/DX = 0.0 ! ! D7 D(6,1,3,5) 41.4312 -DE/DX = 0.0 ! ! D8 D(6,1,3,11) -65.1817 -DE/DX = 0.0 ! ! D9 D(6,1,3,12) -63.7877 -DE/DX = 0.0 ! ! D10 D(6,1,3,13) -89.991 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 163.6157 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) 22.6226 -DE/DX = 0.0 ! ! D13 D(2,1,6,14) -89.7715 -DE/DX = 0.0 ! ! D14 D(2,1,6,15) -64.9622 -DE/DX = 0.0 ! ! D15 D(2,1,6,16) -91.1655 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) -41.4311 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) 177.5758 -DE/DX = 0.0 ! ! D18 D(3,1,6,14) 65.1817 -DE/DX = 0.0 ! ! D19 D(3,1,6,15) 89.991 -DE/DX = 0.0 ! ! D20 D(3,1,6,16) 63.7877 -DE/DX = 0.0 ! ! D21 D(1,3,11,9) 54.0215 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -54.0215 -DE/DX = 0.0 ! ! D23 D(10,9,11,3) 89.7715 -DE/DX = 0.0 ! ! D24 D(10,9,11,4) 91.1655 -DE/DX = 0.0 ! ! D25 D(10,9,11,5) 64.9622 -DE/DX = 0.0 ! ! D26 D(10,9,11,12) -22.6226 -DE/DX = 0.0 ! ! D27 D(10,9,11,13) -163.6157 -DE/DX = 0.0 ! ! D28 D(14,9,11,3) -65.1817 -DE/DX = 0.0 ! ! D29 D(14,9,11,4) -63.7876 -DE/DX = 0.0 ! ! D30 D(14,9,11,5) -89.991 -DE/DX = 0.0 ! ! D31 D(14,9,11,12) -177.5758 -DE/DX = 0.0 ! ! D32 D(14,9,11,13) 41.4311 -DE/DX = 0.0 ! ! D33 D(10,9,14,6) -89.7715 -DE/DX = 0.0 ! ! D34 D(10,9,14,7) -64.9622 -DE/DX = 0.0 ! ! D35 D(10,9,14,8) -91.1655 -DE/DX = 0.0 ! ! D36 D(10,9,14,15) 163.6156 -DE/DX = 0.0 ! ! D37 D(10,9,14,16) 22.6227 -DE/DX = 0.0 ! ! D38 D(11,9,14,6) 65.1817 -DE/DX = 0.0 ! ! D39 D(11,9,14,7) 89.991 -DE/DX = 0.0 ! ! D40 D(11,9,14,8) 63.7877 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -41.4312 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.5759 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429370 -0.000239 0.271158 2 1 0 1.813336 -0.000313 1.291867 3 6 0 0.952064 -1.218776 -0.246902 4 1 0 1.309736 -2.145475 0.201588 5 1 0 0.824213 -1.300009 -1.324899 6 6 0 0.952492 1.218473 -0.246884 7 1 0 0.824669 1.299766 -1.324880 8 1 0 1.310488 2.145040 0.201619 9 6 0 -1.429350 0.000267 -0.271145 10 1 0 -1.813315 0.000341 -1.291853 11 6 0 -0.952471 -1.218445 0.246897 12 1 0 -1.310468 -2.145013 -0.201606 13 1 0 -0.824648 -1.299739 1.324893 14 6 0 -0.952043 1.218804 0.246915 15 1 0 -0.824192 1.300036 1.324912 16 1 0 -1.309715 2.145503 -0.201575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407494 2.143420 0.000000 4 H 2.149696 2.458463 1.089882 0.000000 5 H 2.145463 3.084645 1.088587 1.811272 0.000000 6 C 1.407494 2.143420 2.437249 3.412462 2.742503 7 H 2.145463 3.084644 2.742502 3.799353 2.599775 8 H 2.149696 2.458463 3.412462 4.290515 3.799353 9 C 2.909703 3.599724 2.675403 3.511449 2.807073 10 H 3.599724 4.452887 3.197733 4.072879 2.940843 11 C 2.675403 3.197732 1.967509 2.445203 2.373563 12 H 3.511449 4.072879 2.445202 2.651044 2.555911 13 H 2.807072 2.940842 2.373562 2.555910 3.120919 14 C 2.675403 3.197732 3.132295 4.054142 3.459783 15 H 2.807072 2.940842 3.459783 4.205598 4.061892 16 H 3.511449 4.072879 4.054143 5.043467 4.205598 6 7 8 9 10 6 C 0.000000 7 H 1.088587 0.000000 8 H 1.089882 1.811272 0.000000 9 C 2.675403 2.807072 3.511448 0.000000 10 H 3.197733 2.940842 4.072879 1.090539 0.000000 11 C 3.132295 3.459783 4.054142 1.407494 2.143420 12 H 4.054142 4.205597 5.043466 2.149696 2.458463 13 H 3.459783 4.061892 4.205598 2.145463 3.084644 14 C 1.967509 2.373562 2.445202 1.407494 2.143420 15 H 2.373563 3.120919 2.555911 2.145463 3.084644 16 H 2.445203 2.555911 2.651043 2.149696 2.458463 11 12 13 14 15 11 C 0.000000 12 H 1.089882 0.000000 13 H 1.088587 1.811272 0.000000 14 C 2.437249 3.412462 2.742503 0.000000 15 H 2.742502 3.799353 2.599775 1.088587 0.000000 16 H 3.412462 4.290515 3.799353 1.089882 1.811272 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431399 0.000001 0.260171 2 1 0 1.823188 0.000002 1.277903 3 6 0 0.950345 -1.218624 -0.254202 4 1 0 1.311612 -2.145257 0.191535 5 1 0 0.814238 -1.299887 -1.331185 6 6 0 0.950343 1.218625 -0.254202 7 1 0 0.814235 1.299888 -1.331185 8 1 0 1.311609 2.145259 0.191534 9 6 0 -1.431399 -0.000001 -0.260171 10 1 0 -1.823189 -0.000001 -1.277903 11 6 0 -0.950343 -1.218625 0.254202 12 1 0 -1.311609 -2.145259 -0.191535 13 1 0 -0.814235 -1.299888 1.331185 14 6 0 -0.950345 1.218624 0.254202 15 1 0 -0.814237 1.299886 1.331185 16 1 0 -1.311612 2.145257 -0.191534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148386 4.0709630 2.4592890 ********************************************************************** 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 -- 0.94236 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24485 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80934 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831601 0.377857 0.552864 -0.028095 -0.033089 0.552864 2 H 0.377857 0.616933 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552864 -0.053272 5.092115 0.359563 0.375396 -0.047611 4 H -0.028095 -0.007270 0.359563 0.577365 -0.041723 0.005478 5 H -0.033089 0.005619 0.375396 -0.041723 0.575623 -0.008052 6 C 0.552864 -0.053272 -0.047611 0.005478 -0.008052 5.092115 7 H -0.033089 0.005619 -0.008052 -0.000122 0.004809 0.375396 8 H -0.028095 -0.007270 0.005478 -0.000204 -0.000122 0.359563 9 C -0.055275 -0.000547 -0.040064 0.002173 -0.007663 -0.040064 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040064 -0.001121 0.148789 -0.009394 -0.023418 -0.021659 12 H 0.002173 -0.000048 -0.009394 -0.000789 -0.002091 0.000565 13 H -0.007663 0.001524 -0.023418 -0.002091 0.002412 -0.000150 14 C -0.040064 -0.001121 -0.021659 0.000565 -0.000150 0.148789 15 H -0.007663 0.001524 -0.000150 -0.000044 0.000066 -0.023418 16 H 0.002173 -0.000048 0.000565 -0.000002 -0.000044 -0.009394 7 8 9 10 11 12 1 C -0.033089 -0.028095 -0.055275 -0.000547 -0.040064 0.002173 2 H 0.005619 -0.007270 -0.000547 0.000027 -0.001121 -0.000048 3 C -0.008052 0.005478 -0.040064 -0.001121 0.148789 -0.009394 4 H -0.000122 -0.000204 0.002173 -0.000048 -0.009394 -0.000789 5 H 0.004809 -0.000122 -0.007663 0.001524 -0.023418 -0.002091 6 C 0.375396 0.359563 -0.040064 -0.001121 -0.021659 0.000565 7 H 0.575623 -0.041723 -0.007663 0.001524 -0.000150 -0.000044 8 H -0.041723 0.577365 0.002173 -0.000048 0.000565 -0.000002 9 C -0.007663 0.002173 4.831599 0.377857 0.552864 -0.028095 10 H 0.001524 -0.000048 0.377857 0.616933 -0.053272 -0.007270 11 C -0.000150 0.000565 0.552864 -0.053272 5.092115 0.359563 12 H -0.000044 -0.000002 -0.028095 -0.007270 0.359563 0.577365 13 H 0.000066 -0.000044 -0.033089 0.005619 0.375396 -0.041723 14 C -0.023418 -0.009394 0.552864 -0.053272 -0.047611 0.005478 15 H 0.002412 -0.002091 -0.033089 0.005619 -0.008052 -0.000122 16 H -0.002091 -0.000789 -0.028095 -0.007270 0.005478 -0.000204 13 14 15 16 1 C -0.007663 -0.040064 -0.007663 0.002173 2 H 0.001524 -0.001121 0.001524 -0.000048 3 C -0.023418 -0.021659 -0.000150 0.000565 4 H -0.002091 0.000565 -0.000044 -0.000002 5 H 0.002412 -0.000150 0.000066 -0.000044 6 C -0.000150 0.148789 -0.023418 -0.009394 7 H 0.000066 -0.023418 0.002412 -0.002091 8 H -0.000044 -0.009394 -0.002091 -0.000789 9 C -0.033089 0.552864 -0.033089 -0.028095 10 H 0.005619 -0.053272 0.005619 -0.007270 11 C 0.375396 -0.047611 -0.008052 0.005478 12 H -0.041723 0.005478 -0.000122 -0.000204 13 H 0.575623 -0.008052 0.004809 -0.000122 14 C -0.008052 5.092115 0.375396 0.359563 15 H 0.004809 0.375396 0.575623 -0.041723 16 H -0.000122 0.359563 -0.041723 0.577365 Mulliken atomic charges: 1 1 C -0.045887 2 H 0.114867 3 C -0.330028 4 H 0.144637 5 H 0.150902 6 C -0.330029 7 H 0.150902 8 H 0.144637 9 C -0.045886 10 H 0.114867 11 C -0.330028 12 H 0.144637 13 H 0.150902 14 C -0.330029 15 H 0.150902 16 H 0.144637 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068980 3 C -0.034490 6 C -0.034490 9 C 0.068981 11 C -0.034490 14 C -0.034491 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.0561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0107 YYYY= -319.8150 ZZZZ= -91.2951 XXXY= 0.0000 XXXZ= 10.2052 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4065 XXZZ= -73.1116 YYZZ= -70.6275 XXYZ= 0.0000 YYXZ= 3.3161 ZZXY= 0.0000 N-N= 2.306289761290D+02 E-N=-1.003393147022D+03 KE= 2.321957741599D+02 1|1|UNPC-CHWS-264|FTS|RB3LYP|6-31G(d)|C6H10|HL3010|06-Dec-2012|0||# op t=(calcfc,ts,noeigen) freq=noraman rb3lyp/6-31g(d)||Title Card Require d||0,1|C,1.4293700726,-0.0002388822,0.2711578062|H,1.8133356743,-0.000 3134076,1.2918665638|C,0.9520638128,-1.218776137,-0.2469016661|H,1.309 7356456,-2.1454751869,0.2015883353|H,0.8242129288,-1.3000088572,-1.324 8985436|C,0.9524916377,1.2184730547,-0.2468844194|H,0.8246685471,1.299 7656841,-1.3248799998|H,1.3104882781,2.1450402452,0.2016186544|C,-1.42 9349556,0.0002666342,-0.2711447163|H,-1.8133153312,0.0003413185,-1.291 8534448|C,-0.9524710052,-1.218445371,0.2468972554|H,-1.3104677564,-2.1 450125107,-0.2016060894|H,-0.8246479222,-1.2997385906,1.3248926843|C,- 0.9520432814,1.2188037731,0.2469148486|H,-0.8241921195,1.3000360538,1. 3249117612|H,-1.309715075,2.1455029193,-0.20157482||Version=EM64W-G09R evC.01|State=1-A|HF=-234.556983|RMSD=9.642e-009|RMSF=1.252e-005|Dipole =-0.0000021,-0.0000007,-0.0000004|Quadrupole=-3.215179,1.9223158,1.292 8632,0.0008925,1.2075424,-0.0002075|PG=C01 [X(C6H10)]||@ NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 6 minutes 20.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 16:03:42 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: H:\yr 3\computational lab\Module_3\cope rearrangement\transition structures\TS_chair__opt_freq_6-31G_3.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4293700726,-0.0002388822,0.2711578062 H,0,1.8133356743,-0.0003134076,1.2918665638 C,0,0.9520638128,-1.218776137,-0.2469016661 H,0,1.3097356456,-2.1454751869,0.2015883353 H,0,0.8242129288,-1.3000088572,-1.3248985436 C,0,0.9524916377,1.2184730547,-0.2468844194 H,0,0.8246685471,1.2997656841,-1.3248799998 H,0,1.3104882781,2.1450402452,0.2016186544 C,0,-1.429349556,0.0002666342,-0.2711447163 H,0,-1.8133153312,0.0003413185,-1.2918534448 C,0,-0.9524710052,-1.218445371,0.2468972554 H,0,-1.3104677564,-2.1450125107,-0.2016060894 H,0,-0.8246479222,-1.2997385906,1.3248926843 C,0,-0.9520432814,1.2188037731,0.2469148486 H,0,-0.8241921195,1.3000360538,1.3249117612 H,0,-1.309715075,2.1455029193,-0.20157482 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4075 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.9675 calculate D2E/DX2 analytically ! ! R7 R(3,12) 2.4452 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.3736 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.4452 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.3736 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(6,14) 1.9675 calculate D2E/DX2 analytically ! ! R14 R(6,15) 2.3736 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.4452 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.3736 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.4452 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.4075 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.4075 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6354 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6354 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.951 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2534 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9645 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 103.6353 calculate D2E/DX2 analytically ! ! A7 A(1,3,12) 129.4132 calculate D2E/DX2 analytically ! ! A8 A(1,3,13) 92.2715 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 112.4944 calculate D2E/DX2 analytically ! ! A10 A(4,3,12) 88.5075 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 86.7983 calculate D2E/DX2 analytically ! ! A12 A(5,3,12) 83.189 calculate D2E/DX2 analytically ! ! A13 A(5,3,13) 124.4237 calculate D2E/DX2 analytically ! ! A14 A(12,3,13) 44.1261 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 117.9645 calculate D2E/DX2 analytically ! ! A16 A(1,6,8) 118.2534 calculate D2E/DX2 analytically ! ! A17 A(1,6,14) 103.6353 calculate D2E/DX2 analytically ! ! A18 A(1,6,15) 92.2714 calculate D2E/DX2 analytically ! ! A19 A(1,6,16) 129.4132 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 112.4944 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 124.4236 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 83.1889 calculate D2E/DX2 analytically ! ! A23 A(8,6,15) 86.7983 calculate D2E/DX2 analytically ! ! A24 A(8,6,16) 88.5075 calculate D2E/DX2 analytically ! ! A25 A(15,6,16) 44.1261 calculate D2E/DX2 analytically ! ! A26 A(10,9,11) 117.6354 calculate D2E/DX2 analytically ! ! A27 A(10,9,14) 117.6354 calculate D2E/DX2 analytically ! ! A28 A(11,9,14) 119.951 calculate D2E/DX2 analytically ! ! A29 A(3,11,9) 103.6353 calculate D2E/DX2 analytically ! ! A30 A(4,11,5) 44.1261 calculate D2E/DX2 analytically ! ! A31 A(4,11,9) 129.4132 calculate D2E/DX2 analytically ! ! A32 A(4,11,12) 88.5075 calculate D2E/DX2 analytically ! ! A33 A(4,11,13) 83.1889 calculate D2E/DX2 analytically ! ! A34 A(5,11,9) 92.2715 calculate D2E/DX2 analytically ! ! A35 A(5,11,12) 86.7983 calculate D2E/DX2 analytically ! ! A36 A(5,11,13) 124.4236 calculate D2E/DX2 analytically ! ! A37 A(9,11,12) 118.2534 calculate D2E/DX2 analytically ! ! A38 A(9,11,13) 117.9645 calculate D2E/DX2 analytically ! ! A39 A(12,11,13) 112.4944 calculate D2E/DX2 analytically ! ! A40 A(6,14,9) 103.6353 calculate D2E/DX2 analytically ! ! A41 A(7,14,8) 44.1261 calculate D2E/DX2 analytically ! ! A42 A(7,14,9) 92.2714 calculate D2E/DX2 analytically ! ! A43 A(7,14,15) 124.4237 calculate D2E/DX2 analytically ! ! A44 A(7,14,16) 86.7983 calculate D2E/DX2 analytically ! ! A45 A(8,14,9) 129.4132 calculate D2E/DX2 analytically ! ! A46 A(8,14,15) 83.189 calculate D2E/DX2 analytically ! ! A47 A(8,14,16) 88.5075 calculate D2E/DX2 analytically ! ! A48 A(9,14,15) 117.9644 calculate D2E/DX2 analytically ! ! A49 A(9,14,16) 118.2534 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 112.4944 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -22.6227 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -163.6156 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 89.7715 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) 91.1655 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,13) 64.9622 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,4) -177.5759 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,5) 41.4312 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,11) -65.1817 calculate D2E/DX2 analytically ! ! D9 D(6,1,3,12) -63.7877 calculate D2E/DX2 analytically ! ! D10 D(6,1,3,13) -89.991 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 163.6157 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) 22.6226 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,14) -89.7715 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,15) -64.9622 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,16) -91.1655 calculate D2E/DX2 analytically ! ! D16 D(3,1,6,7) -41.4311 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,8) 177.5758 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,14) 65.1817 calculate D2E/DX2 analytically ! ! D19 D(3,1,6,15) 89.991 calculate D2E/DX2 analytically ! ! D20 D(3,1,6,16) 63.7877 calculate D2E/DX2 analytically ! ! D21 D(1,3,11,9) 54.0215 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) -54.0215 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,3) 89.7715 calculate D2E/DX2 analytically ! ! D24 D(10,9,11,4) 91.1655 calculate D2E/DX2 analytically ! ! D25 D(10,9,11,5) 64.9622 calculate D2E/DX2 analytically ! ! D26 D(10,9,11,12) -22.6226 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,13) -163.6157 calculate D2E/DX2 analytically ! ! D28 D(14,9,11,3) -65.1817 calculate D2E/DX2 analytically ! ! D29 D(14,9,11,4) -63.7876 calculate D2E/DX2 analytically ! ! D30 D(14,9,11,5) -89.991 calculate D2E/DX2 analytically ! ! D31 D(14,9,11,12) -177.5758 calculate D2E/DX2 analytically ! ! D32 D(14,9,11,13) 41.4311 calculate D2E/DX2 analytically ! ! D33 D(10,9,14,6) -89.7715 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,7) -64.9622 calculate D2E/DX2 analytically ! ! D35 D(10,9,14,8) -91.1655 calculate D2E/DX2 analytically ! ! D36 D(10,9,14,15) 163.6156 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,16) 22.6227 calculate D2E/DX2 analytically ! ! D38 D(11,9,14,6) 65.1817 calculate D2E/DX2 analytically ! ! D39 D(11,9,14,7) 89.991 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,8) 63.7877 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -41.4312 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 177.5759 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429370 -0.000239 0.271158 2 1 0 1.813336 -0.000313 1.291867 3 6 0 0.952064 -1.218776 -0.246902 4 1 0 1.309736 -2.145475 0.201588 5 1 0 0.824213 -1.300009 -1.324899 6 6 0 0.952492 1.218473 -0.246884 7 1 0 0.824669 1.299766 -1.324880 8 1 0 1.310488 2.145040 0.201619 9 6 0 -1.429350 0.000267 -0.271145 10 1 0 -1.813315 0.000341 -1.291853 11 6 0 -0.952471 -1.218445 0.246897 12 1 0 -1.310468 -2.145013 -0.201606 13 1 0 -0.824648 -1.299739 1.324893 14 6 0 -0.952043 1.218804 0.246915 15 1 0 -0.824192 1.300036 1.324912 16 1 0 -1.309715 2.145503 -0.201575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407494 2.143420 0.000000 4 H 2.149696 2.458463 1.089882 0.000000 5 H 2.145463 3.084645 1.088587 1.811272 0.000000 6 C 1.407494 2.143420 2.437249 3.412462 2.742503 7 H 2.145463 3.084644 2.742502 3.799353 2.599775 8 H 2.149696 2.458463 3.412462 4.290515 3.799353 9 C 2.909703 3.599724 2.675403 3.511449 2.807073 10 H 3.599724 4.452887 3.197733 4.072879 2.940843 11 C 2.675403 3.197732 1.967509 2.445203 2.373563 12 H 3.511449 4.072879 2.445202 2.651044 2.555911 13 H 2.807072 2.940842 2.373562 2.555910 3.120919 14 C 2.675403 3.197732 3.132295 4.054142 3.459783 15 H 2.807072 2.940842 3.459783 4.205598 4.061892 16 H 3.511449 4.072879 4.054143 5.043467 4.205598 6 7 8 9 10 6 C 0.000000 7 H 1.088587 0.000000 8 H 1.089882 1.811272 0.000000 9 C 2.675403 2.807072 3.511448 0.000000 10 H 3.197733 2.940842 4.072879 1.090539 0.000000 11 C 3.132295 3.459783 4.054142 1.407494 2.143420 12 H 4.054142 4.205597 5.043466 2.149696 2.458463 13 H 3.459783 4.061892 4.205598 2.145463 3.084644 14 C 1.967509 2.373562 2.445202 1.407494 2.143420 15 H 2.373563 3.120919 2.555911 2.145463 3.084644 16 H 2.445203 2.555911 2.651043 2.149696 2.458463 11 12 13 14 15 11 C 0.000000 12 H 1.089882 0.000000 13 H 1.088587 1.811272 0.000000 14 C 2.437249 3.412462 2.742503 0.000000 15 H 2.742502 3.799353 2.599775 1.088587 0.000000 16 H 3.412462 4.290515 3.799353 1.089882 1.811272 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431399 0.000001 0.260171 2 1 0 1.823188 0.000002 1.277903 3 6 0 0.950345 -1.218624 -0.254202 4 1 0 1.311612 -2.145257 0.191535 5 1 0 0.814238 -1.299887 -1.331185 6 6 0 0.950343 1.218625 -0.254202 7 1 0 0.814235 1.299888 -1.331185 8 1 0 1.311609 2.145259 0.191534 9 6 0 -1.431399 -0.000001 -0.260171 10 1 0 -1.823189 -0.000001 -1.277903 11 6 0 -0.950343 -1.218625 0.254202 12 1 0 -1.311609 -2.145259 -0.191535 13 1 0 -0.814235 -1.299888 1.331185 14 6 0 -0.950345 1.218624 0.254202 15 1 0 -0.814237 1.299886 1.331185 16 1 0 -1.311612 2.145257 -0.191534 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148386 4.0709630 2.4592890 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 230.6289761290 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: H:\yr 3\computational lab\Module_3\cope rearrangement\transition structures\TS_chair__opt_freq_6-31G_3.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 2 cycles Convg = 0.7557D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.51D-14 1.96D-08. Inverted reduced A of dimension 264 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 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 -- 0.94236 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24485 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80934 1.89199 Alpha virt. eigenvalues -- 1.95330 2.01551 2.04005 2.08513 2.08583 Alpha virt. eigenvalues -- 2.09170 2.24239 2.24531 2.26417 2.27466 Alpha virt. eigenvalues -- 2.28711 2.29589 2.31003 2.47294 2.51650 Alpha virt. eigenvalues -- 2.58637 2.59400 2.76197 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84712 4.14463 4.25295 4.26652 4.42183 Alpha virt. eigenvalues -- 4.42276 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831600 0.377857 0.552864 -0.028095 -0.033089 0.552864 2 H 0.377857 0.616933 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552864 -0.053272 5.092115 0.359563 0.375396 -0.047611 4 H -0.028095 -0.007270 0.359563 0.577365 -0.041723 0.005478 5 H -0.033089 0.005619 0.375396 -0.041723 0.575623 -0.008052 6 C 0.552864 -0.053272 -0.047611 0.005478 -0.008052 5.092115 7 H -0.033089 0.005619 -0.008052 -0.000122 0.004809 0.375396 8 H -0.028095 -0.007270 0.005478 -0.000204 -0.000122 0.359563 9 C -0.055275 -0.000547 -0.040064 0.002173 -0.007663 -0.040064 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040064 -0.001121 0.148789 -0.009394 -0.023418 -0.021659 12 H 0.002173 -0.000048 -0.009394 -0.000789 -0.002091 0.000565 13 H -0.007663 0.001524 -0.023418 -0.002091 0.002412 -0.000150 14 C -0.040064 -0.001121 -0.021659 0.000565 -0.000150 0.148789 15 H -0.007663 0.001524 -0.000150 -0.000044 0.000066 -0.023418 16 H 0.002173 -0.000048 0.000565 -0.000002 -0.000044 -0.009394 7 8 9 10 11 12 1 C -0.033089 -0.028095 -0.055275 -0.000547 -0.040064 0.002173 2 H 0.005619 -0.007270 -0.000547 0.000027 -0.001121 -0.000048 3 C -0.008052 0.005478 -0.040064 -0.001121 0.148789 -0.009394 4 H -0.000122 -0.000204 0.002173 -0.000048 -0.009394 -0.000789 5 H 0.004809 -0.000122 -0.007663 0.001524 -0.023418 -0.002091 6 C 0.375396 0.359563 -0.040064 -0.001121 -0.021659 0.000565 7 H 0.575623 -0.041723 -0.007663 0.001524 -0.000150 -0.000044 8 H -0.041723 0.577365 0.002173 -0.000048 0.000565 -0.000002 9 C -0.007663 0.002173 4.831600 0.377857 0.552864 -0.028095 10 H 0.001524 -0.000048 0.377857 0.616933 -0.053272 -0.007270 11 C -0.000150 0.000565 0.552864 -0.053272 5.092115 0.359563 12 H -0.000044 -0.000002 -0.028095 -0.007270 0.359563 0.577365 13 H 0.000066 -0.000044 -0.033089 0.005619 0.375396 -0.041723 14 C -0.023418 -0.009394 0.552864 -0.053272 -0.047611 0.005478 15 H 0.002412 -0.002091 -0.033089 0.005619 -0.008052 -0.000122 16 H -0.002091 -0.000789 -0.028095 -0.007270 0.005478 -0.000204 13 14 15 16 1 C -0.007663 -0.040064 -0.007663 0.002173 2 H 0.001524 -0.001121 0.001524 -0.000048 3 C -0.023418 -0.021659 -0.000150 0.000565 4 H -0.002091 0.000565 -0.000044 -0.000002 5 H 0.002412 -0.000150 0.000066 -0.000044 6 C -0.000150 0.148789 -0.023418 -0.009394 7 H 0.000066 -0.023418 0.002412 -0.002091 8 H -0.000044 -0.009394 -0.002091 -0.000789 9 C -0.033089 0.552864 -0.033089 -0.028095 10 H 0.005619 -0.053272 0.005619 -0.007270 11 C 0.375396 -0.047611 -0.008052 0.005478 12 H -0.041723 0.005478 -0.000122 -0.000204 13 H 0.575623 -0.008052 0.004809 -0.000122 14 C -0.008052 5.092115 0.375396 0.359563 15 H 0.004809 0.375396 0.575623 -0.041723 16 H -0.000122 0.359563 -0.041723 0.577365 Mulliken atomic charges: 1 1 C -0.045886 2 H 0.114867 3 C -0.330029 4 H 0.144637 5 H 0.150902 6 C -0.330028 7 H 0.150902 8 H 0.144637 9 C -0.045886 10 H 0.114867 11 C -0.330029 12 H 0.144637 13 H 0.150902 14 C -0.330029 15 H 0.150902 16 H 0.144637 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068980 3 C -0.034490 6 C -0.034490 9 C 0.068981 11 C -0.034490 14 C -0.034490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.199729 2 H 0.009252 3 C 0.126315 4 H -0.001759 5 H -0.029317 6 C 0.126315 7 H -0.029317 8 H -0.001759 9 C -0.199729 10 H 0.009252 11 C 0.126315 12 H -0.001759 13 H -0.029317 14 C 0.126315 15 H -0.029317 16 H -0.001759 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.190477 2 H 0.000000 3 C 0.095238 4 H 0.000000 5 H 0.000000 6 C 0.095238 7 H 0.000000 8 H 0.000000 9 C -0.190476 10 H 0.000000 11 C 0.095238 12 H 0.000000 13 H 0.000000 14 C 0.095238 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0561 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3976 YY= -35.5128 ZZ= -36.3847 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2992 YY= 2.5856 ZZ= 1.7137 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0107 YYYY= -319.8150 ZZZZ= -91.2951 XXXY= 0.0000 XXXZ= 10.2052 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4065 XXZZ= -73.1116 YYZZ= -70.6275 XXYZ= 0.0000 YYXZ= 3.3161 ZZXY= 0.0000 N-N= 2.306289761290D+02 E-N=-1.003393147553D+03 KE= 2.321957743735D+02 Exact polarizability: 72.864 0.000 75.898 6.017 0.000 53.231 Approx polarizability: 136.615 0.000 119.563 14.515 0.000 78.977 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.5341 0.0003 0.0009 0.0011 21.8419 27.2468 Low frequencies --- 39.6910 194.4981 267.9718 ****** 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 -- -565.5341 194.4981 267.9387 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 0.00 -0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 2 1 0.00 -0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 3 6 0.45 0.04 -0.08 0.04 -0.03 0.15 0.38 0.00 -0.08 4 1 0.14 -0.03 0.01 0.01 0.05 0.33 0.24 -0.02 -0.03 5 1 -0.11 0.03 0.01 0.17 -0.20 0.15 0.14 0.04 -0.04 6 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 0.38 0.00 -0.08 7 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 0.14 -0.04 -0.04 8 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 0.24 0.02 -0.03 9 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 10 1 0.00 -0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 11 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 -0.38 0.00 0.08 12 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 -0.24 -0.02 0.03 13 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 -0.14 0.04 0.04 14 6 0.45 0.04 -0.08 0.04 -0.03 0.15 -0.38 0.00 0.08 15 1 -0.11 0.03 0.01 0.17 -0.20 0.15 -0.14 -0.04 0.04 16 1 0.14 -0.03 0.01 0.01 0.05 0.33 -0.24 0.02 0.03 4 5 6 A A A Frequencies -- 375.6132 387.7328 439.3667 Red. masses -- 1.9548 4.2985 1.7817 Frc consts -- 0.1625 0.3807 0.2026 IR Inten -- 3.3006 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 2 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 3 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 4 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 5 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 6 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 7 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 8 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 9 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 10 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 11 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 12 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 13 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 14 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 15 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 16 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 7 8 9 A A A Frequencies -- 486.9924 518.3563 780.3211 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 -0.10 0.00 -0.03 0.24 0.00 0.02 -0.11 0.00 0.05 2 1 -0.39 0.00 0.08 0.58 0.00 -0.12 0.46 0.00 -0.17 3 6 0.05 -0.06 -0.01 -0.03 0.06 0.08 0.00 -0.03 0.02 4 1 0.00 0.03 0.23 -0.05 -0.01 -0.04 0.27 -0.01 -0.16 5 1 0.20 -0.26 -0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 6 6 0.05 0.06 -0.01 -0.03 -0.06 0.08 0.00 0.03 0.02 7 1 0.20 0.26 -0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 8 1 0.00 -0.03 0.23 -0.05 0.01 -0.04 0.27 0.01 -0.16 9 6 -0.10 0.00 -0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 10 1 -0.39 0.00 0.08 -0.58 0.00 0.12 -0.46 0.00 0.17 11 6 0.05 0.06 -0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 12 1 0.00 -0.03 0.23 0.05 -0.01 0.04 -0.27 -0.01 0.16 13 1 0.20 0.26 -0.01 0.07 0.14 -0.08 0.12 0.08 -0.03 14 6 0.05 -0.06 -0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 15 1 0.20 -0.26 -0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 16 1 0.00 0.03 0.23 0.05 0.01 0.04 -0.27 0.01 0.16 10 11 12 A A A Frequencies -- 791.4999 828.5265 882.7251 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.4225 0.0000 30.2609 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 2 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 -0.16 0.00 3 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 0.04 -0.02 4 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 -0.40 0.01 0.22 5 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 -0.10 -0.12 0.01 6 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 0.04 0.02 7 1 0.11 0.04 -0.02 0.27 0.21 -0.07 0.10 -0.12 -0.01 8 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 0.40 0.01 -0.22 9 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 -0.04 0.00 10 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 -0.16 0.00 11 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 0.04 0.02 12 1 -0.33 0.03 0.11 0.19 0.12 -0.27 0.40 0.01 -0.22 13 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 0.10 -0.12 -0.01 14 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 0.04 -0.02 15 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 -0.10 -0.12 0.01 16 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 -0.40 0.01 0.22 13 14 15 A A A Frequencies -- 940.5654 988.7932 990.0073 Red. masses -- 1.2568 1.6867 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1095 0.0000 18.9012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 2 1 0.00 0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 3 6 0.01 0.00 0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 4 1 -0.20 -0.19 -0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 5 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 6 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 7 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 8 1 0.20 -0.19 0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 9 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 10 1 0.00 0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 11 6 -0.01 0.00 -0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 12 1 0.20 -0.19 0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 13 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 14 6 0.01 0.00 0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 15 1 -0.20 0.29 0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 16 1 -0.20 -0.19 -0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 16 17 18 A A A Frequencies -- 1002.1499 1036.7502 1053.4071 Red. masses -- 1.0373 1.6530 1.2821 Frc consts -- 0.6138 1.0468 0.8382 IR Inten -- 0.0000 0.2444 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 2 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 3 6 0.01 -0.01 0.02 0.03 -0.11 -0.01 0.02 -0.07 -0.01 4 1 -0.26 -0.16 -0.07 -0.33 -0.30 -0.12 -0.37 -0.25 -0.05 5 1 0.24 0.23 -0.03 -0.08 0.04 -0.01 -0.19 0.01 0.02 6 6 -0.01 -0.01 -0.02 0.03 0.11 -0.01 0.02 0.07 -0.01 7 1 -0.24 0.23 0.03 -0.08 -0.04 -0.01 -0.19 -0.01 0.02 8 1 0.26 -0.16 0.07 -0.33 0.30 -0.12 -0.37 0.25 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 10 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 11 6 0.01 0.01 0.02 0.03 0.11 -0.01 -0.02 -0.07 0.01 12 1 -0.26 0.16 -0.07 -0.33 0.30 -0.12 0.37 -0.25 0.05 13 1 0.24 -0.23 -0.03 -0.08 -0.04 -0.01 0.19 0.01 -0.02 14 6 -0.01 0.01 -0.02 0.03 -0.11 -0.01 -0.02 0.07 0.01 15 1 -0.24 -0.23 0.03 -0.08 0.04 -0.01 0.19 -0.01 -0.02 16 1 0.26 0.16 0.07 -0.33 -0.30 -0.12 0.37 0.25 0.05 19 20 21 A A A Frequencies -- 1056.0583 1127.1806 1127.5272 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.04 2 1 0.00 0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 0.06 3 6 0.01 -0.01 -0.02 0.06 0.02 -0.02 0.03 0.03 0.05 4 1 -0.20 -0.09 -0.02 -0.34 -0.08 0.08 0.07 0.04 0.01 5 1 0.41 0.12 -0.09 -0.33 -0.06 0.04 -0.43 0.02 0.12 6 6 -0.01 -0.01 0.02 -0.06 0.02 0.02 0.03 -0.03 0.05 7 1 -0.41 0.12 0.09 0.33 -0.06 -0.04 -0.43 -0.02 0.12 8 1 0.20 -0.09 0.02 0.34 -0.08 -0.08 0.07 -0.04 0.01 9 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.04 10 1 0.00 0.16 0.00 0.00 0.03 0.00 0.26 0.00 -0.06 11 6 -0.01 -0.01 0.02 0.06 -0.02 -0.02 -0.03 0.03 -0.05 12 1 0.20 -0.09 0.02 -0.34 0.08 0.08 -0.07 0.04 -0.01 13 1 -0.41 0.12 0.09 -0.33 0.06 0.04 0.43 0.02 -0.12 14 6 0.01 -0.01 -0.02 -0.06 -0.02 0.02 -0.03 -0.03 -0.05 15 1 0.41 0.12 -0.09 0.33 0.06 -0.04 0.43 -0.02 -0.12 16 1 -0.20 -0.09 -0.02 0.34 0.08 -0.08 -0.07 -0.04 -0.01 22 23 24 A A A Frequencies -- 1160.8379 1260.0169 1271.6606 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3186 1.7759 IR Inten -- 0.5141 1.4972 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 0.14 2 1 0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 0.16 3 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 4 1 0.18 -0.06 -0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 5 1 0.41 0.11 -0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 6 6 -0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 7 1 0.41 -0.11 -0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 8 1 0.18 0.06 -0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 9 6 0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 10 1 0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 11 6 -0.06 0.06 0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 12 1 0.18 0.06 -0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 13 1 0.41 -0.11 -0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 14 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 15 1 0.41 0.11 -0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 16 1 0.18 -0.06 -0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 25 26 27 A A A Frequencies -- 1297.1191 1301.6564 1439.5476 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 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 3 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 4 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 5 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 6 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 7 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 8 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 9 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 11 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 12 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 13 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 14 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 15 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 16 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 28 29 30 A A A Frequencies -- 1472.5586 1549.5190 1550.5104 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 0.00 -0.09 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 2 1 0.00 0.26 0.00 -0.01 0.00 -0.04 0.02 0.00 0.03 3 6 0.01 0.00 -0.02 0.01 0.06 0.04 -0.01 -0.06 -0.04 4 1 0.06 0.19 0.30 -0.07 -0.15 -0.32 0.05 0.15 0.33 5 1 -0.10 0.27 -0.02 0.09 -0.32 0.05 -0.09 0.32 -0.05 6 6 -0.01 0.00 0.02 0.01 -0.06 0.04 -0.01 0.06 -0.04 7 1 0.10 0.27 0.02 0.09 0.32 0.05 -0.09 -0.32 -0.05 8 1 -0.06 0.19 -0.30 -0.07 0.15 -0.32 0.05 -0.15 0.33 9 6 0.00 0.09 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.02 10 1 0.00 -0.26 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.03 11 6 0.01 0.00 -0.02 0.01 -0.06 0.04 0.01 -0.06 0.04 12 1 0.06 -0.19 0.30 -0.07 0.15 -0.32 -0.05 0.15 -0.33 13 1 -0.10 -0.27 -0.02 0.09 0.32 0.05 0.09 0.32 0.05 14 6 -0.01 0.00 0.02 0.01 0.06 0.04 0.01 0.06 0.04 15 1 0.10 -0.27 0.02 0.09 -0.32 0.05 0.09 -0.32 0.05 16 1 -0.06 -0.19 -0.30 -0.07 -0.15 -0.32 -0.05 -0.15 -0.33 31 32 33 A A A Frequencies -- 1556.0677 1609.5410 3127.8827 Red. masses -- 1.6155 2.9395 1.0584 Frc consts -- 2.3048 4.4867 6.1007 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 3 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.02 4 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 0.11 -0.30 0.16 5 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 -0.05 -0.02 -0.34 6 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 0.03 -0.02 7 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.34 8 1 0.01 0.07 -0.29 0.03 -0.01 0.22 -0.11 -0.30 -0.16 9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 11 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 12 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 0.11 0.30 0.16 13 1 0.11 0.33 0.04 0.04 0.31 0.07 -0.05 0.02 -0.34 14 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 -0.03 -0.02 15 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 0.05 0.02 0.34 16 1 -0.01 0.07 0.29 0.03 0.01 0.22 -0.11 0.30 -0.16 34 35 36 A A A Frequencies -- 3128.9171 3132.0874 3132.6185 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1060 6.1111 6.1299 IR Inten -- 25.2926 52.7870 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 2 1 0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 3 6 0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 4 1 -0.12 0.31 -0.16 -0.11 0.29 -0.15 0.11 -0.29 0.15 5 1 0.05 0.01 0.30 0.05 0.02 0.35 -0.05 -0.01 -0.28 6 6 0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 7 1 0.05 -0.01 0.30 -0.05 0.02 -0.35 -0.05 0.01 -0.28 8 1 -0.12 -0.31 -0.16 0.11 0.29 0.15 0.11 0.29 0.15 9 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 10 1 0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 0.28 11 6 0.01 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 12 1 -0.12 -0.31 -0.16 0.11 0.29 0.15 -0.11 -0.29 -0.15 13 1 0.05 -0.01 0.30 -0.05 0.02 -0.35 0.05 -0.01 0.28 14 6 0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 15 1 0.05 0.01 0.30 0.05 0.02 0.35 0.05 0.01 0.28 16 1 -0.12 0.31 -0.16 -0.11 0.29 -0.15 -0.11 0.29 -0.15 37 38 39 A A A Frequencies -- 3143.6702 3144.9511 3196.4092 Red. masses -- 1.0885 1.0860 1.1149 Frc consts -- 6.3382 6.3288 6.7111 IR Inten -- 21.8235 0.0000 11.1853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 4 1 0.01 -0.03 0.02 0.03 -0.07 0.04 -0.12 0.30 -0.14 5 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 -0.05 -0.03 -0.34 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 0.05 -0.03 0.34 8 1 0.01 0.03 0.02 0.03 0.07 0.04 0.12 0.30 0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 11 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 0.12 0.30 0.14 13 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 0.05 -0.03 0.34 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 -0.05 -0.03 -0.34 16 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 -0.12 0.30 -0.14 40 41 42 A A A Frequencies -- 3199.7249 3200.5403 3202.7662 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7221 6.7229 6.7209 IR Inten -- 0.0000 0.0000 62.0442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 4 1 0.11 -0.30 0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 5 1 0.05 0.03 0.34 0.05 0.03 0.35 -0.05 -0.03 -0.35 6 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 7 1 0.05 -0.03 0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 8 1 0.11 0.30 0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 12 1 -0.11 -0.30 -0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 13 1 -0.05 0.03 -0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.05 -0.03 -0.34 -0.05 -0.03 -0.35 -0.05 -0.03 -0.35 16 1 -0.11 0.30 -0.14 -0.11 0.29 -0.14 -0.11 0.28 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.73549 443.32046 733.84675 X 0.99990 0.00000 0.01409 Y 0.00000 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21668 0.19538 0.11803 Rotational constants (GHZ): 4.51484 4.07096 2.45929 1 imaginary frequencies ignored. Zero-point vibrational energy 372963.4 (Joules/Mol) 89.14039 (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 1122.71 1138.79 1192.06 1270.04 1353.26 1422.65 1424.40 1441.87 1491.65 1515.62 1519.43 1621.76 1622.26 1670.18 1812.88 1829.63 1866.26 1872.79 2071.19 2118.68 2229.41 2230.84 2238.83 2315.77 4500.32 4501.81 4506.37 4507.13 4523.03 4524.88 4598.91 4603.68 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 0.882885D-52 -52.054096 -119.858985 Total V=0 0.193281D+14 13.286189 30.592580 Vib (Bot) 0.233998D-64 -64.630787 -148.817888 Vib (Bot) 1 0.102731D+01 0.011701 0.026942 Vib (Bot) 2 0.722046D+00 -0.141435 -0.325667 Vib (Bot) 3 0.482832D+00 -0.316204 -0.728086 Vib (Bot) 4 0.463778D+00 -0.333690 -0.768350 Vib (Bot) 5 0.393653D+00 -0.404886 -0.932284 Vib (Bot) 6 0.341362D+00 -0.466785 -1.074812 Vib (Bot) 7 0.311865D+00 -0.506034 -1.165186 Vib (V=0) 0.512268D+01 0.709497 1.633677 Vib (V=0) 1 0.164252D+01 0.215512 0.496234 Vib (V=0) 2 0.137827D+01 0.139333 0.320826 Vib (V=0) 3 0.119507D+01 0.077395 0.178208 Vib (V=0) 4 0.118197D+01 0.072608 0.167187 Vib (V=0) 5 0.113637D+01 0.055519 0.127836 Vib (V=0) 6 0.110542D+01 0.043526 0.100221 Vib (V=0) 7 0.108929D+01 0.037142 0.085524 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129091D+06 5.110894 11.768269 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012448 -0.000000030 0.000037560 2 1 -0.000004329 -0.000000009 -0.000008143 3 6 -0.000000580 -0.000029307 -0.000011664 4 1 -0.000001157 0.000005076 0.000000376 5 1 0.000004317 0.000000056 0.000003769 6 6 -0.000000655 0.000029308 -0.000011649 7 1 0.000004343 -0.000000037 0.000003725 8 1 -0.000001115 -0.000005040 0.000000380 9 6 -0.000012454 0.000000059 -0.000037601 10 1 0.000004339 0.000000001 0.000008166 11 6 0.000000646 -0.000029421 0.000011552 12 1 0.000001136 0.000005093 -0.000000362 13 1 -0.000004348 0.000000065 -0.000003647 14 6 0.000000581 0.000029268 0.000011725 15 1 -0.000004314 -0.000000035 -0.000003797 16 1 0.000001141 -0.000005045 -0.000000390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037601 RMS 0.000012524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027070 RMS 0.000005412 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01959 0.00414 0.00588 0.00592 0.00642 Eigenvalues --- 0.01443 0.01527 0.01738 0.01808 0.01868 Eigenvalues --- 0.02091 0.02361 0.02419 0.02425 0.02628 Eigenvalues --- 0.04100 0.05829 0.06359 0.07188 0.07506 Eigenvalues --- 0.08589 0.08757 0.09066 0.09326 0.10859 Eigenvalues --- 0.10880 0.11462 0.13842 0.25468 0.25610 Eigenvalues --- 0.27647 0.28553 0.28625 0.29545 0.30260 Eigenvalues --- 0.32771 0.33919 0.34579 0.34980 0.38940 Eigenvalues --- 0.45137 0.47084 Eigenvectors required to have negative eigenvalues: R13 R6 R15 R9 R17 1 -0.36277 0.36277 -0.23093 0.23093 -0.23093 R7 R14 R10 R16 R8 1 0.23093 -0.13742 0.13742 -0.13742 0.13742 Angle between quadratic step and forces= 75.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R2 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R3 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R4 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R5 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R6 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R7 4.62076 0.00000 0.00000 0.00017 0.00017 4.62094 R8 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R9 4.62076 0.00000 0.00000 0.00017 0.00017 4.62094 R10 4.48538 0.00000 0.00000 0.00014 0.00014 4.48553 R11 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R12 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R13 3.71805 0.00000 0.00000 0.00019 0.00019 3.71824 R14 4.48538 0.00000 0.00000 0.00014 0.00014 4.48553 R15 4.62076 0.00000 0.00000 0.00017 0.00017 4.62094 R16 4.48538 0.00000 0.00000 0.00015 0.00015 4.48553 R17 4.62076 0.00000 0.00000 0.00017 0.00017 4.62094 R18 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R19 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R20 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R21 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R22 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R23 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R24 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 A1 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A2 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A3 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A4 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A7 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A8 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A9 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A10 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A11 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A12 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A13 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A14 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A15 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A16 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A17 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A18 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A19 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A20 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A21 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A22 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A23 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A24 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A25 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A26 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A27 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A28 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A29 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A30 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A31 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A32 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A33 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A34 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A35 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A36 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A37 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A38 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A39 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A40 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A41 0.77015 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A43 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A44 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A45 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A46 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A47 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A48 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A49 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A50 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 -0.39484 0.00000 0.00000 0.00009 0.00009 -0.39475 D2 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 D3 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D4 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D5 1.13380 0.00000 0.00000 0.00009 0.00009 1.13390 D6 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D7 0.72311 0.00000 0.00000 -0.00010 -0.00010 0.72301 D8 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D9 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D10 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D11 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 D12 0.39484 0.00000 0.00000 -0.00009 -0.00009 0.39475 D13 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D14 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D15 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D16 -0.72311 0.00000 0.00000 0.00010 0.00010 -0.72301 D17 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D18 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D19 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D20 1.11330 0.00000 0.00000 0.00006 0.00006 1.11337 D21 0.94285 0.00000 0.00000 0.00001 0.00001 0.94287 D22 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94287 D23 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D24 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D25 1.13380 0.00000 0.00000 0.00009 0.00009 1.13390 D26 -0.39484 0.00000 0.00000 0.00009 0.00009 -0.39475 D27 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 D28 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D29 -1.11330 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D30 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D31 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D32 0.72311 0.00000 0.00000 -0.00010 -0.00010 0.72301 D33 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D34 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D35 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D36 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 D37 0.39484 0.00000 0.00000 -0.00009 -0.00009 0.39475 D38 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D39 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D40 1.11330 0.00000 0.00000 0.00006 0.00006 1.11337 D41 -0.72311 0.00000 0.00000 0.00010 0.00010 -0.72301 D42 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000109 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-5.360460D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,11) 1.9675 -DE/DX = 0.0 ! ! R7 R(3,12) 2.4452 -DE/DX = 0.0 ! ! R8 R(3,13) 2.3736 -DE/DX = 0.0 ! ! R9 R(4,11) 2.4452 -DE/DX = 0.0 ! ! R10 R(5,11) 2.3736 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R13 R(6,14) 1.9675 -DE/DX = 0.0 ! ! R14 R(6,15) 2.3736 -DE/DX = 0.0 ! ! R15 R(6,16) 2.4452 -DE/DX = 0.0 ! ! R16 R(7,14) 2.3736 -DE/DX = 0.0 ! ! R17 R(8,14) 2.4452 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R19 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R20 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R22 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6354 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6354 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.951 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2534 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9645 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.6353 -DE/DX = 0.0 ! ! A7 A(1,3,12) 129.4132 -DE/DX = 0.0 ! ! A8 A(1,3,13) 92.2715 -DE/DX = 0.0 ! ! A9 A(4,3,5) 112.4944 -DE/DX = 0.0 ! ! A10 A(4,3,12) 88.5075 -DE/DX = 0.0 ! ! A11 A(4,3,13) 86.7983 -DE/DX = 0.0 ! ! A12 A(5,3,12) 83.189 -DE/DX = 0.0 ! ! A13 A(5,3,13) 124.4237 -DE/DX = 0.0 ! ! A14 A(12,3,13) 44.1261 -DE/DX = 0.0 ! ! A15 A(1,6,7) 117.9645 -DE/DX = 0.0 ! ! A16 A(1,6,8) 118.2534 -DE/DX = 0.0 ! ! A17 A(1,6,14) 103.6353 -DE/DX = 0.0 ! ! A18 A(1,6,15) 92.2714 -DE/DX = 0.0 ! ! A19 A(1,6,16) 129.4132 -DE/DX = 0.0 ! ! A20 A(7,6,8) 112.4944 -DE/DX = 0.0 ! ! A21 A(7,6,15) 124.4236 -DE/DX = 0.0 ! ! A22 A(7,6,16) 83.1889 -DE/DX = 0.0 ! ! A23 A(8,6,15) 86.7983 -DE/DX = 0.0 ! ! A24 A(8,6,16) 88.5075 -DE/DX = 0.0 ! ! A25 A(15,6,16) 44.1261 -DE/DX = 0.0 ! ! A26 A(10,9,11) 117.6354 -DE/DX = 0.0 ! ! A27 A(10,9,14) 117.6354 -DE/DX = 0.0 ! ! A28 A(11,9,14) 119.951 -DE/DX = 0.0 ! ! A29 A(3,11,9) 103.6353 -DE/DX = 0.0 ! ! A30 A(4,11,5) 44.1261 -DE/DX = 0.0 ! ! A31 A(4,11,9) 129.4132 -DE/DX = 0.0 ! ! A32 A(4,11,12) 88.5075 -DE/DX = 0.0 ! ! A33 A(4,11,13) 83.1889 -DE/DX = 0.0 ! ! A34 A(5,11,9) 92.2715 -DE/DX = 0.0 ! ! A35 A(5,11,12) 86.7983 -DE/DX = 0.0 ! ! A36 A(5,11,13) 124.4236 -DE/DX = 0.0 ! ! A37 A(9,11,12) 118.2534 -DE/DX = 0.0 ! ! A38 A(9,11,13) 117.9645 -DE/DX = 0.0 ! ! A39 A(12,11,13) 112.4944 -DE/DX = 0.0 ! ! A40 A(6,14,9) 103.6353 -DE/DX = 0.0 ! ! A41 A(7,14,8) 44.1261 -DE/DX = 0.0 ! ! A42 A(7,14,9) 92.2714 -DE/DX = 0.0 ! ! A43 A(7,14,15) 124.4237 -DE/DX = 0.0 ! ! A44 A(7,14,16) 86.7983 -DE/DX = 0.0 ! ! A45 A(8,14,9) 129.4132 -DE/DX = 0.0 ! ! A46 A(8,14,15) 83.189 -DE/DX = 0.0 ! ! A47 A(8,14,16) 88.5075 -DE/DX = 0.0 ! ! A48 A(9,14,15) 117.9644 -DE/DX = 0.0 ! ! A49 A(9,14,16) 118.2534 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.4944 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -22.6227 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -163.6156 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 89.7715 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) 91.1655 -DE/DX = 0.0 ! ! D5 D(2,1,3,13) 64.9622 -DE/DX = 0.0 ! ! D6 D(6,1,3,4) -177.5759 -DE/DX = 0.0 ! ! D7 D(6,1,3,5) 41.4312 -DE/DX = 0.0 ! ! D8 D(6,1,3,11) -65.1817 -DE/DX = 0.0 ! ! D9 D(6,1,3,12) -63.7877 -DE/DX = 0.0 ! ! D10 D(6,1,3,13) -89.991 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 163.6157 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) 22.6226 -DE/DX = 0.0 ! ! D13 D(2,1,6,14) -89.7715 -DE/DX = 0.0 ! ! D14 D(2,1,6,15) -64.9622 -DE/DX = 0.0 ! ! D15 D(2,1,6,16) -91.1655 -DE/DX = 0.0 ! ! D16 D(3,1,6,7) -41.4311 -DE/DX = 0.0 ! ! D17 D(3,1,6,8) 177.5758 -DE/DX = 0.0 ! ! D18 D(3,1,6,14) 65.1817 -DE/DX = 0.0 ! ! D19 D(3,1,6,15) 89.991 -DE/DX = 0.0 ! ! D20 D(3,1,6,16) 63.7877 -DE/DX = 0.0 ! ! D21 D(1,3,11,9) 54.0215 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) -54.0215 -DE/DX = 0.0 ! ! D23 D(10,9,11,3) 89.7715 -DE/DX = 0.0 ! ! D24 D(10,9,11,4) 91.1655 -DE/DX = 0.0 ! ! D25 D(10,9,11,5) 64.9622 -DE/DX = 0.0 ! ! D26 D(10,9,11,12) -22.6226 -DE/DX = 0.0 ! ! D27 D(10,9,11,13) -163.6157 -DE/DX = 0.0 ! ! D28 D(14,9,11,3) -65.1817 -DE/DX = 0.0 ! ! D29 D(14,9,11,4) -63.7876 -DE/DX = 0.0 ! ! D30 D(14,9,11,5) -89.991 -DE/DX = 0.0 ! ! D31 D(14,9,11,12) -177.5758 -DE/DX = 0.0 ! ! D32 D(14,9,11,13) 41.4311 -DE/DX = 0.0 ! ! D33 D(10,9,14,6) -89.7715 -DE/DX = 0.0 ! ! D34 D(10,9,14,7) -64.9622 -DE/DX = 0.0 ! ! D35 D(10,9,14,8) -91.1655 -DE/DX = 0.0 ! ! D36 D(10,9,14,15) 163.6156 -DE/DX = 0.0 ! ! D37 D(10,9,14,16) 22.6227 -DE/DX = 0.0 ! ! D38 D(11,9,14,6) 65.1817 -DE/DX = 0.0 ! ! D39 D(11,9,14,7) 89.991 -DE/DX = 0.0 ! ! D40 D(11,9,14,8) 63.7877 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -41.4312 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 4 minutes 38.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 16:08:21 2012.