Entering Link 1 = C:\G09W\l1.exe PID= 4968. 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 07-Feb-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 3\chairfrozencoorbernyreopt.chk --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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=-5/1,2,3; 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; ---------------- chairberny reopt ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97756 1.20583 0.25664 C -1.41247 -0.00058 -0.27771 H -1.30145 2.12534 -0.19873 H -0.82301 1.2778 1.31732 H -1.80436 -0.00095 -1.27964 C -0.97635 -1.20649 0.25697 H -0.82196 -1.27791 1.31759 H -1.29974 -2.12642 -0.19791 C 0.97655 1.20654 -0.2566 C 1.41237 0.00047 0.27768 H 1.30006 2.12628 0.19852 H 0.82237 1.27822 -1.31719 H 1.80419 0.00045 1.27965 C 0.97742 -1.2058 -0.25699 H 0.82296 -1.27715 -1.31772 H 1.30116 -2.12546 0.19815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0204 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.4573 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.3921 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0759 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.3894 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.457 calculate D2E/DX2 analytically ! ! R10 R(4,9) 2.3918 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) 2.0202 calculate D2E/DX2 analytically ! ! R14 R(6,15) 2.3921 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.4566 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.3921 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.4569 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.3892 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.0741 calculate D2E/DX2 analytically ! ! R21 R(10,13) 1.0759 calculate D2E/DX2 analytically ! ! R22 R(10,14) 1.3893 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0177 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8782 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 101.8516 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 127.3254 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 90.503 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 113.8221 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 87.0708 calculate D2E/DX2 analytically ! ! A8 A(3,1,12) 85.5381 calculate D2E/DX2 analytically ! ! A9 A(4,1,11) 82.2366 calculate D2E/DX2 analytically ! ! A10 A(4,1,12) 122.6379 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 43.5855 calculate D2E/DX2 analytically ! ! A12 A(1,2,5) 118.198 calculate D2E/DX2 analytically ! ! A13 A(1,2,6) 120.4933 calculate D2E/DX2 analytically ! ! A14 A(5,2,6) 118.193 calculate D2E/DX2 analytically ! ! A15 A(2,6,7) 118.8686 calculate D2E/DX2 analytically ! ! A16 A(2,6,8) 119.015 calculate D2E/DX2 analytically ! ! A17 A(2,6,14) 101.8511 calculate D2E/DX2 analytically ! ! A18 A(2,6,15) 90.4821 calculate D2E/DX2 analytically ! ! A19 A(2,6,16) 127.3357 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 113.8144 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 122.6775 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 82.2718 calculate D2E/DX2 analytically ! ! A23 A(8,6,15) 85.5566 calculate D2E/DX2 analytically ! ! A24 A(8,6,16) 87.0593 calculate D2E/DX2 analytically ! ! A25 A(15,6,16) 43.6014 calculate D2E/DX2 analytically ! ! A26 A(1,9,10) 101.8544 calculate D2E/DX2 analytically ! ! A27 A(3,9,4) 43.5964 calculate D2E/DX2 analytically ! ! A28 A(3,9,10) 127.3331 calculate D2E/DX2 analytically ! ! A29 A(3,9,11) 87.0852 calculate D2E/DX2 analytically ! ! A30 A(3,9,12) 82.2543 calculate D2E/DX2 analytically ! ! A31 A(4,9,10) 90.5059 calculate D2E/DX2 analytically ! ! A32 A(4,9,11) 85.5501 calculate D2E/DX2 analytically ! ! A33 A(4,9,12) 122.6678 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 119.019 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 118.8612 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 113.8138 calculate D2E/DX2 analytically ! ! A37 A(9,10,13) 118.1924 calculate D2E/DX2 analytically ! ! A38 A(9,10,14) 120.5014 calculate D2E/DX2 analytically ! ! A39 A(13,10,14) 118.1916 calculate D2E/DX2 analytically ! ! A40 A(6,14,10) 101.8394 calculate D2E/DX2 analytically ! ! A41 A(7,14,8) 43.5896 calculate D2E/DX2 analytically ! ! A42 A(7,14,10) 90.4787 calculate D2E/DX2 analytically ! ! A43 A(7,14,15) 122.668 calculate D2E/DX2 analytically ! ! A44 A(7,14,16) 85.5338 calculate D2E/DX2 analytically ! ! A45 A(8,14,10) 127.3194 calculate D2E/DX2 analytically ! ! A46 A(8,14,15) 82.2759 calculate D2E/DX2 analytically ! ! A47 A(8,14,16) 87.0439 calculate D2E/DX2 analytically ! ! A48 A(10,14,15) 118.86 calculate D2E/DX2 analytically ! ! A49 A(10,14,16) 119.0207 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 113.8382 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 18.0655 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 177.7575 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 164.5162 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -35.7917 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) -91.2417 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 68.4503 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,5) -92.3899 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,6) 67.3021 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,5) -67.1103 calculate D2E/DX2 analytically ! ! D10 D(12,1,2,6) 92.5817 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,10) -54.9584 calculate D2E/DX2 analytically ! ! D12 D(1,2,6,7) 35.8021 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,8) -177.7862 calculate D2E/DX2 analytically ! ! D14 D(1,2,6,14) -68.4758 calculate D2E/DX2 analytically ! ! D15 D(1,2,6,15) -92.6007 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,16) -67.3421 calculate D2E/DX2 analytically ! ! D17 D(5,2,6,7) -164.5049 calculate D2E/DX2 analytically ! ! D18 D(5,2,6,8) -18.0932 calculate D2E/DX2 analytically ! ! D19 D(5,2,6,14) 91.2172 calculate D2E/DX2 analytically ! ! D20 D(5,2,6,15) 67.0924 calculate D2E/DX2 analytically ! ! D21 D(5,2,6,16) 92.351 calculate D2E/DX2 analytically ! ! D22 D(2,6,14,10) 55.0024 calculate D2E/DX2 analytically ! ! D23 D(1,9,10,13) -91.2363 calculate D2E/DX2 analytically ! ! D24 D(1,9,10,14) 68.4587 calculate D2E/DX2 analytically ! ! D25 D(3,9,10,13) -92.3899 calculate D2E/DX2 analytically ! ! D26 D(3,9,10,14) 67.305 calculate D2E/DX2 analytically ! ! D27 D(4,9,10,13) -67.0953 calculate D2E/DX2 analytically ! ! D28 D(4,9,10,14) 92.5996 calculate D2E/DX2 analytically ! ! D29 D(11,9,10,13) 18.0958 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,14) 177.7907 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,13) 164.5001 calculate D2E/DX2 analytically ! ! D32 D(12,9,10,14) -35.8049 calculate D2E/DX2 analytically ! ! D33 D(9,10,14,6) -68.4765 calculate D2E/DX2 analytically ! ! D34 D(9,10,14,7) -92.6006 calculate D2E/DX2 analytically ! ! D35 D(9,10,14,8) -67.346 calculate D2E/DX2 analytically ! ! D36 D(9,10,14,15) 35.7843 calculate D2E/DX2 analytically ! ! D37 D(9,10,14,16) -177.758 calculate D2E/DX2 analytically ! ! D38 D(13,10,14,6) 91.2186 calculate D2E/DX2 analytically ! ! D39 D(13,10,14,7) 67.0945 calculate D2E/DX2 analytically ! ! D40 D(13,10,14,8) 92.3491 calculate D2E/DX2 analytically ! ! D41 D(13,10,14,15) -164.5206 calculate D2E/DX2 analytically ! ! D42 D(13,10,14,16) -18.0629 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977557 1.205834 0.256637 2 6 0 -1.412468 -0.000583 -0.277705 3 1 0 -1.301451 2.125343 -0.198727 4 1 0 -0.823012 1.277800 1.317316 5 1 0 -1.804359 -0.000951 -1.279644 6 6 0 -0.976349 -1.206494 0.256971 7 1 0 -0.821963 -1.277907 1.317586 8 1 0 -1.299739 -2.126418 -0.197906 9 6 0 0.976549 1.206540 -0.256596 10 6 0 1.412373 0.000466 0.277676 11 1 0 1.300063 2.126280 0.198522 12 1 0 0.822372 1.278218 -1.317191 13 1 0 1.804189 0.000446 1.279650 14 6 0 0.977417 -1.205797 -0.256989 15 1 0 0.822955 -1.277147 -1.317718 16 1 0 1.301161 -2.125456 0.198150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389284 0.000000 3 H 1.075993 2.130287 0.000000 4 H 1.074292 2.127396 1.801560 0.000000 5 H 2.121342 1.075853 2.437709 3.056542 0.000000 6 C 2.412328 1.389352 3.378534 2.705469 2.121349 7 H 2.705327 2.127253 3.756491 2.555707 3.056358 8 H 3.378508 2.130317 4.251761 3.756576 2.437706 9 C 2.020381 2.676751 2.456996 2.391798 3.199705 10 C 2.676774 2.878919 3.479497 2.776577 3.573879 11 H 2.457265 3.479679 2.631669 2.545401 4.043207 12 H 2.392053 2.776756 2.545429 3.106109 2.921883 13 H 3.199629 3.573827 4.042992 2.921513 4.423981 14 C 3.146697 2.676662 4.036475 3.447932 3.199337 15 H 3.447554 2.776393 4.164394 4.022483 2.921114 16 H 4.036517 3.479268 5.000039 4.164948 4.042481 6 7 8 9 10 6 C 0.000000 7 H 1.074169 0.000000 8 H 1.075990 1.801376 0.000000 9 C 3.146473 3.447488 4.036526 0.000000 10 C 2.676411 2.776312 3.479277 1.389246 0.000000 11 H 4.036440 4.164587 5.000157 1.075972 2.130250 12 H 3.447779 4.022395 4.165057 1.074137 2.127052 13 H 3.199057 2.921010 4.042412 2.121250 1.075859 14 C 2.020237 2.392123 2.456924 2.412337 1.389289 15 H 2.392098 3.106539 2.545795 2.705231 2.127203 16 H 2.456624 2.545414 2.630882 3.378515 2.130314 11 12 13 14 15 11 H 0.000000 12 H 1.801328 0.000000 13 H 2.437653 3.056182 0.000000 14 C 3.378510 2.705254 2.121281 0.000000 15 H 3.756319 2.555365 3.056368 1.074288 0.000000 16 H 4.251736 3.756394 2.437650 1.075981 1.801712 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977561 1.205831 -0.256637 2 6 0 1.412468 -0.000587 0.277705 3 1 0 1.301457 2.125339 0.198727 4 1 0 0.823016 1.277798 -1.317316 5 1 0 1.804359 -0.000956 1.279644 6 6 0 0.976346 -1.206497 -0.256971 7 1 0 0.821959 -1.277909 -1.317586 8 1 0 1.299733 -2.126422 0.197906 9 6 0 -0.976545 1.206543 0.256596 10 6 0 -1.412373 0.000470 -0.277676 11 1 0 -1.300057 2.126284 -0.198522 12 1 0 -0.822368 1.278220 1.317191 13 1 0 -1.804189 0.000451 -1.279650 14 6 0 -0.977420 -1.205794 0.256989 15 1 0 -0.822959 -1.277145 1.317718 16 1 0 -1.301167 -2.125452 -0.198150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907173 4.0341970 2.4718668 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 231.7651587005 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) = -234.554465861 A.U. after 13 cycles Convg = 0.5721D-08 -V/T = 2.0088 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.34D-01 2.09D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 2.71D-02 5.73D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 1.12D-04 3.08D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.59D-07 8.07D-05. 15 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.12D-10 2.01D-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 -- -10.18065 -10.18064 -10.18063 -10.18060 -10.16428 Alpha occ. eigenvalues -- -10.16427 -0.80948 -0.75410 -0.69868 -0.63356 Alpha occ. eigenvalues -- -0.55682 -0.54560 -0.47460 -0.45426 -0.43562 Alpha occ. eigenvalues -- -0.40535 -0.37430 -0.36275 -0.35923 -0.35147 Alpha occ. eigenvalues -- -0.33796 -0.25144 -0.19861 Alpha virt. eigenvalues -- 0.00315 0.05044 0.11107 0.11488 0.13350 Alpha virt. eigenvalues -- 0.14415 0.15285 0.15849 0.19323 0.19533 Alpha virt. eigenvalues -- 0.20364 0.20560 0.22946 0.31508 0.32008 Alpha virt. eigenvalues -- 0.36210 0.36530 0.50414 0.50717 0.51347 Alpha virt. eigenvalues -- 0.52544 0.57458 0.57531 0.60766 0.63211 Alpha virt. eigenvalues -- 0.63410 0.65704 0.67287 0.73335 0.75329 Alpha virt. eigenvalues -- 0.80034 0.81748 0.82565 0.85343 0.87110 Alpha virt. eigenvalues -- 0.87621 0.88490 0.91305 0.95035 0.95386 Alpha virt. eigenvalues -- 0.96043 0.97171 0.99108 1.07669 1.17177 Alpha virt. eigenvalues -- 1.18927 1.22747 1.23593 1.38002 1.39782 Alpha virt. eigenvalues -- 1.41923 1.54303 1.56246 1.56334 1.73322 Alpha virt. eigenvalues -- 1.74435 1.74772 1.79717 1.81821 1.90157 Alpha virt. eigenvalues -- 1.99399 2.02584 2.04836 2.07407 2.08745 Alpha virt. eigenvalues -- 2.10249 2.24504 2.27066 2.27313 2.27767 Alpha virt. eigenvalues -- 2.30201 2.31001 2.33054 2.50884 2.54261 Alpha virt. eigenvalues -- 2.60306 2.60509 2.77899 2.81350 2.86797 Alpha virt. eigenvalues -- 2.89754 4.17401 4.27039 4.28238 4.41858 Alpha virt. eigenvalues -- 4.42272 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088290 0.566706 0.362207 0.377043 -0.054902 -0.046224 2 C 0.566706 4.786391 -0.028270 -0.033443 0.379945 0.566636 3 H 0.362207 -0.028270 0.574603 -0.042437 -0.007552 0.005823 4 H 0.377043 -0.033443 -0.042437 0.571800 0.005996 -0.009277 5 H -0.054902 0.379945 -0.007552 0.005996 0.617803 -0.054911 6 C -0.046224 0.566636 0.005823 -0.009277 -0.054911 5.088368 7 H -0.009276 -0.033452 -0.000096 0.005324 0.005998 0.377046 8 H 0.005823 -0.028262 -0.000231 -0.000096 -0.007551 0.362199 9 C 0.137307 -0.038336 -0.008701 -0.020653 -0.001123 -0.023400 10 C -0.038333 -0.052462 0.001938 -0.006988 -0.000373 -0.038348 11 H -0.008700 0.001938 -0.000773 -0.002029 -0.000045 0.000595 12 H -0.020635 -0.006981 -0.002029 0.002261 0.001551 -0.000205 13 H -0.001122 -0.000374 -0.000045 0.001552 0.000027 -0.001127 14 C -0.023394 -0.038332 0.000595 -0.000205 -0.001125 0.137376 15 H -0.000205 -0.006985 -0.000045 0.000080 0.001554 -0.020643 16 H 0.000595 0.001938 -0.000002 -0.000045 -0.000045 -0.008718 7 8 9 10 11 12 1 C -0.009276 0.005823 0.137307 -0.038333 -0.008700 -0.020635 2 C -0.033452 -0.028262 -0.038336 -0.052462 0.001938 -0.006981 3 H -0.000096 -0.000231 -0.008701 0.001938 -0.000773 -0.002029 4 H 0.005324 -0.000096 -0.020653 -0.006988 -0.002029 0.002261 5 H 0.005998 -0.007551 -0.001123 -0.000373 -0.000045 0.001551 6 C 0.377046 0.362199 -0.023400 -0.038348 0.000595 -0.000205 7 H 0.571793 -0.042445 -0.000206 -0.006984 -0.000045 0.000080 8 H -0.042445 0.574617 0.000595 0.001939 -0.000002 -0.000044 9 C -0.000206 0.000595 5.088333 0.566737 0.362215 0.377047 10 C -0.006984 0.001939 0.566737 4.786347 -0.028262 -0.033461 11 H -0.000045 -0.000002 0.362215 -0.028262 0.574608 -0.042451 12 H 0.000080 -0.000044 0.377047 -0.033461 -0.042451 0.571805 13 H 0.001554 -0.000045 -0.054922 0.379947 -0.007555 0.006001 14 C -0.020643 -0.008712 -0.046214 0.566644 0.005823 -0.009283 15 H 0.002261 -0.002026 -0.009282 -0.033460 -0.000096 0.005330 16 H -0.002027 -0.000776 0.005823 -0.028267 -0.000231 -0.000096 13 14 15 16 1 C -0.001122 -0.023394 -0.000205 0.000595 2 C -0.000374 -0.038332 -0.006985 0.001938 3 H -0.000045 0.000595 -0.000045 -0.000002 4 H 0.001552 -0.000205 0.000080 -0.000045 5 H 0.000027 -0.001125 0.001554 -0.000045 6 C -0.001127 0.137376 -0.020643 -0.008718 7 H 0.001554 -0.020643 0.002261 -0.002027 8 H -0.000045 -0.008712 -0.002026 -0.000776 9 C -0.054922 -0.046214 -0.009282 0.005823 10 C 0.379947 0.566644 -0.033460 -0.028267 11 H -0.007555 0.005823 -0.000096 -0.000231 12 H 0.006001 -0.009283 0.005330 -0.000096 13 H 0.617844 -0.054917 0.005999 -0.007552 14 C -0.054917 5.088309 0.377031 0.362211 15 H 0.005999 0.377031 0.571798 -0.042415 16 H -0.007552 0.362211 -0.042415 0.574566 Mulliken atomic charges: 1 1 C -0.335179 2 C -0.036657 3 H 0.145014 4 H 0.151117 5 H 0.114754 6 C -0.335189 7 H 0.151118 8 H 0.145017 9 C -0.335222 10 C -0.036613 11 H 0.145009 12 H 0.151112 13 H 0.114736 14 C -0.335163 15 H 0.151104 16 H 0.145043 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039048 2 C 0.078097 6 C -0.039054 9 C -0.039101 10 C 0.078122 14 C -0.039017 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.870027 2 C -0.409615 3 H 0.496885 4 H 0.367086 5 H 0.421667 6 C -0.870075 7 H 0.367128 8 H 0.496915 9 C -0.870104 10 C -0.409630 11 H 0.496968 12 H 0.367116 13 H 0.421609 14 C -0.869766 15 H 0.366977 16 H 0.496867 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.006057 2 C 0.012052 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.006032 7 H 0.000000 8 H 0.000000 9 C -0.006020 10 C 0.011978 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.005922 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 567.5511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0005 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2024 YY= -35.4626 ZZ= -36.1383 XY= 0.0021 XZ= 1.7068 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2680 YY= 2.4719 ZZ= 1.7961 XY= 0.0021 XZ= 1.7068 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= -0.0017 ZZZ= 0.0003 XYY= -0.0010 XXY= -0.0002 XXZ= 0.0015 XZZ= -0.0003 YZZ= 0.0003 YYZ= -0.0016 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6701 YYYY= -312.3975 ZZZZ= -90.7580 XXXY= 0.0113 XXXZ= 10.3643 YYYX= 0.0013 YYYZ= 0.0028 ZZZX= 1.5194 ZZZY= -0.0003 XXYY= -110.9229 XXZZ= -72.9692 YYZZ= -69.1489 XXYZ= 0.0015 YYXZ= 3.5273 ZZXY= -0.0002 N-N= 2.317651587005D+02 E-N=-1.005925639517D+03 KE= 2.325128381337D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.979 0.002 120.963 11.616 -0.005 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 0.005851680 0.002134893 -0.004153961 2 6 -0.009021376 -0.000026290 0.004187111 3 1 -0.003753676 0.008010923 -0.002744990 4 1 0.000663651 0.001041986 0.009205675 5 1 -0.002581175 0.000002073 -0.009825285 6 6 0.005806461 -0.002099026 -0.004262968 7 1 0.000708132 -0.001044539 0.009295611 8 1 -0.003743833 -0.008016142 -0.002754793 9 6 -0.005800985 0.002118301 0.004189481 10 6 0.009073367 -0.000003711 -0.004105139 11 1 0.003734503 0.008023616 0.002772171 12 1 -0.000712915 0.001057757 -0.009321573 13 1 0.002580668 -0.000002767 0.009828341 14 6 -0.005893896 -0.002107808 0.004169334 15 1 -0.000680492 -0.001072452 -0.009206127 16 1 0.003769887 -0.008016813 0.002727112 ------------------------------------------------------------------- Cartesian Forces: Max 0.009828341 RMS 0.005247823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012656672 RMS 0.003463546 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01880 0.00441 0.00598 0.00601 0.00682 Eigenvalues --- 0.01413 0.01467 0.01658 0.01742 0.01866 Eigenvalues --- 0.02006 0.02194 0.02230 0.02262 0.02427 Eigenvalues --- 0.04112 0.05684 0.06678 0.07345 0.07742 Eigenvalues --- 0.08721 0.08823 0.09133 0.09297 0.11269 Eigenvalues --- 0.11503 0.11997 0.13908 0.28118 0.28274 Eigenvalues --- 0.30288 0.31166 0.31408 0.32055 0.32929 Eigenvalues --- 0.35687 0.37415 0.37707 0.38084 0.42269 Eigenvalues --- 0.49318 0.52014 Eigenvectors required to have negative eigenvalues: R13 R4 R5 R9 R17 1 0.35929 -0.35924 -0.22689 -0.22678 0.22677 R15 R16 R14 R6 R10 1 0.22667 0.13753 0.13751 -0.13737 -0.13729 RFO step: Lambda0=4.885984499D-09 Lambda=-4.42686420D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01408475 RMS(Int)= 0.00039301 Iteration 2 RMS(Cart)= 0.00022467 RMS(Int)= 0.00021840 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00021840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62537 0.01262 0.00000 0.02798 0.02798 2.65334 R2 2.03333 0.00666 0.00000 0.02389 0.02396 2.05729 R3 2.03012 0.00788 0.00000 0.02465 0.02466 2.05478 R4 3.81797 -0.00205 0.00000 -0.04117 -0.04134 3.77663 R5 4.64356 0.00272 0.00000 0.01561 0.01558 4.65914 R6 4.52033 0.00100 0.00000 -0.00372 -0.00365 4.51667 R7 2.03307 0.01010 0.00000 0.02601 0.02601 2.05908 R8 2.62550 0.01260 0.00000 0.02784 0.02784 2.65334 R9 4.64305 0.00273 0.00000 0.01608 0.01605 4.65910 R10 4.51984 0.00097 0.00000 -0.00330 -0.00323 4.51661 R11 2.02989 0.00796 0.00000 0.02487 0.02488 2.05476 R12 2.03333 0.00667 0.00000 0.02390 0.02397 2.05729 R13 3.81769 -0.00205 0.00000 -0.04083 -0.04100 3.77669 R14 4.52041 0.00096 0.00000 -0.00370 -0.00363 4.51677 R15 4.64235 0.00273 0.00000 0.01672 0.01669 4.65903 R16 4.52046 0.00098 0.00000 -0.00378 -0.00371 4.51675 R17 4.64291 0.00272 0.00000 0.01624 0.01621 4.65912 R18 2.62529 0.01266 0.00000 0.02804 0.02805 2.65334 R19 2.03329 0.00668 0.00000 0.02393 0.02400 2.05729 R20 2.02982 0.00798 0.00000 0.02492 0.02493 2.05476 R21 2.03308 0.01010 0.00000 0.02600 0.02600 2.05908 R22 2.62538 0.01265 0.00000 0.02795 0.02795 2.65333 R23 2.03011 0.00789 0.00000 0.02466 0.02467 2.05478 R24 2.03331 0.00667 0.00000 0.02391 0.02398 2.05729 A1 2.07725 0.00101 0.00000 -0.00615 -0.00672 2.07053 A2 2.07482 -0.00019 0.00000 -0.00968 -0.01014 2.06468 A3 1.77765 0.00063 0.00000 0.01942 0.01945 1.79710 A4 2.22225 0.00190 0.00000 0.02129 0.02118 2.24343 A5 1.57957 -0.00021 0.00000 0.01901 0.01911 1.59868 A6 1.98657 -0.00098 0.00000 -0.01527 -0.01582 1.97075 A7 1.51967 -0.00121 0.00000 0.01854 0.01846 1.53813 A8 1.49292 -0.00022 0.00000 0.01854 0.01856 1.51148 A9 1.43530 -0.00101 0.00000 0.00976 0.00988 1.44518 A10 2.14044 0.00102 0.00000 0.01702 0.01694 2.15737 A11 0.76071 0.00230 0.00000 0.00449 0.00428 0.76499 A12 2.06294 -0.00007 0.00000 -0.00577 -0.00606 2.05689 A13 2.10300 -0.00006 0.00000 -0.00394 -0.00451 2.09849 A14 2.06286 -0.00005 0.00000 -0.00568 -0.00597 2.05689 A15 2.07465 -0.00018 0.00000 -0.00952 -0.00997 2.06468 A16 2.07720 0.00101 0.00000 -0.00609 -0.00665 2.07055 A17 1.77764 0.00063 0.00000 0.01937 0.01941 1.79704 A18 1.57921 -0.00020 0.00000 0.01921 0.01931 1.59852 A19 2.22243 0.00190 0.00000 0.02108 0.02097 2.24339 A20 1.98644 -0.00098 0.00000 -0.01516 -0.01570 1.97074 A21 2.14113 0.00099 0.00000 0.01640 0.01631 2.15744 A22 1.43591 -0.00102 0.00000 0.00927 0.00939 1.44530 A23 1.49324 -0.00022 0.00000 0.01830 0.01832 1.51156 A24 1.51947 -0.00121 0.00000 0.01862 0.01854 1.53801 A25 0.76099 0.00227 0.00000 0.00424 0.00402 0.76501 A26 1.77769 0.00063 0.00000 0.01938 0.01941 1.79711 A27 0.76090 0.00228 0.00000 0.00433 0.00411 0.76501 A28 2.22238 0.00189 0.00000 0.02117 0.02106 2.24344 A29 1.51992 -0.00122 0.00000 0.01830 0.01822 1.53815 A30 1.43561 -0.00103 0.00000 0.00949 0.00961 1.44521 A31 1.57963 -0.00021 0.00000 0.01896 0.01906 1.59868 A32 1.49313 -0.00022 0.00000 0.01834 0.01836 1.51149 A33 2.14096 0.00098 0.00000 0.01656 0.01648 2.15743 A34 2.07727 0.00101 0.00000 -0.00619 -0.00674 2.07053 A35 2.07452 -0.00016 0.00000 -0.00942 -0.00986 2.06466 A36 1.98643 -0.00098 0.00000 -0.01516 -0.01570 1.97072 A37 2.06285 -0.00004 0.00000 -0.00566 -0.00596 2.05689 A38 2.10315 -0.00009 0.00000 -0.00409 -0.00465 2.09849 A39 2.06283 -0.00005 0.00000 -0.00566 -0.00595 2.05689 A40 1.77743 0.00063 0.00000 0.01955 0.01958 1.79701 A41 0.76078 0.00229 0.00000 0.00442 0.00420 0.76499 A42 1.57915 -0.00021 0.00000 0.01925 0.01935 1.59850 A43 2.14096 0.00101 0.00000 0.01657 0.01649 2.15745 A44 1.49285 -0.00021 0.00000 0.01864 0.01866 1.51151 A45 2.22214 0.00190 0.00000 0.02132 0.02121 2.24335 A46 1.43599 -0.00103 0.00000 0.00922 0.00935 1.44533 A47 1.51920 -0.00121 0.00000 0.01885 0.01877 1.53797 A48 2.07450 -0.00016 0.00000 -0.00937 -0.00982 2.06468 A49 2.07730 0.00101 0.00000 -0.00616 -0.00674 2.07057 A50 1.98685 -0.00101 0.00000 -0.01553 -0.01608 1.97077 D1 0.31530 0.00069 0.00000 0.05267 0.05250 0.36781 D2 3.10245 0.00012 0.00000 0.00315 0.00301 3.10547 D3 2.87135 0.00008 0.00000 -0.00939 -0.00917 2.86218 D4 -0.62468 -0.00048 0.00000 -0.05891 -0.05865 -0.68334 D5 -1.59247 -0.00063 0.00000 0.01338 0.01331 -1.57916 D6 1.19468 -0.00120 0.00000 -0.03613 -0.03618 1.15851 D7 -1.61251 -0.00016 0.00000 0.01188 0.01182 -1.60069 D8 1.17464 -0.00072 0.00000 -0.03764 -0.03767 1.13697 D9 -1.17130 0.00110 0.00000 0.02065 0.02067 -1.15063 D10 1.61586 0.00053 0.00000 -0.02886 -0.02882 1.58704 D11 -0.95921 0.00042 0.00000 0.01102 0.01125 -0.94795 D12 0.62486 0.00047 0.00000 0.05862 0.05837 0.68324 D13 -3.10296 -0.00012 0.00000 -0.00272 -0.00259 -3.10555 D14 -1.19513 0.00120 0.00000 0.03645 0.03649 -1.15864 D15 -1.61619 -0.00051 0.00000 0.02913 0.02908 -1.58711 D16 -1.17534 0.00072 0.00000 0.03808 0.03810 -1.13724 D17 -2.87115 -0.00009 0.00000 0.00909 0.00887 -2.86228 D18 -0.31579 -0.00068 0.00000 -0.05226 -0.05210 -0.36788 D19 1.59204 0.00064 0.00000 -0.01308 -0.01301 1.57903 D20 1.17098 -0.00108 0.00000 -0.02040 -0.02042 1.15056 D21 1.61183 0.00015 0.00000 -0.01146 -0.01140 1.60043 D22 0.95997 -0.00043 0.00000 -0.01150 -0.01173 0.94824 D23 -1.59237 -0.00063 0.00000 0.01333 0.01326 -1.57911 D24 1.19483 -0.00120 0.00000 -0.03624 -0.03628 1.15855 D25 -1.61251 -0.00015 0.00000 0.01190 0.01185 -1.60066 D26 1.17469 -0.00072 0.00000 -0.03766 -0.03769 1.13700 D27 -1.17103 0.00108 0.00000 0.02045 0.02047 -1.15057 D28 1.61617 0.00051 0.00000 -0.02912 -0.02907 1.58709 D29 0.31583 0.00067 0.00000 0.05221 0.05205 0.36788 D30 3.10303 0.00010 0.00000 0.00264 0.00251 3.10554 D31 2.87107 0.00010 0.00000 -0.00911 -0.00889 2.86217 D32 -0.62491 -0.00047 0.00000 -0.05868 -0.05843 -0.68335 D33 -1.19514 0.00120 0.00000 0.03644 0.03648 -1.15866 D34 -1.61619 -0.00052 0.00000 0.02911 0.02906 -1.58713 D35 -1.17541 0.00072 0.00000 0.03811 0.03814 -1.13727 D36 0.62455 0.00049 0.00000 0.05890 0.05865 0.68321 D37 -3.10246 -0.00013 0.00000 -0.00316 -0.00303 -3.10549 D38 1.59207 0.00063 0.00000 -0.01313 -0.01306 1.57900 D39 1.17102 -0.00109 0.00000 -0.02046 -0.02048 1.15054 D40 1.61180 0.00015 0.00000 -0.01146 -0.01140 1.60039 D41 -2.87143 -0.00008 0.00000 0.00933 0.00911 -2.86231 D42 -0.31526 -0.00070 0.00000 -0.05273 -0.05257 -0.36783 Item Value Threshold Converged? Maximum Force 0.012657 0.000450 NO RMS Force 0.003464 0.000300 NO Maximum Displacement 0.037190 0.001800 NO RMS Displacement 0.013981 0.001200 NO Predicted change in Energy=-2.361930D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967800 1.217090 0.250390 2 6 0 -1.428863 -0.000533 -0.275235 3 1 0 -1.316972 2.145012 -0.199327 4 1 0 -0.827985 1.294239 1.325943 5 1 0 -1.818366 -0.000753 -1.292857 6 6 0 -0.966891 -1.217734 0.250561 7 1 0 -0.826928 -1.294601 1.326105 8 1 0 -1.315411 -2.145997 -0.198961 9 6 0 0.966936 1.217767 -0.250423 10 6 0 1.428872 0.000498 0.275249 11 1 0 1.315468 2.145960 0.199236 12 1 0 0.827116 1.294766 -1.325973 13 1 0 1.818343 0.000589 1.292883 14 6 0 0.967809 -1.217049 -0.250528 15 1 0 0.827908 -1.294032 -1.326083 16 1 0 1.316943 -2.145049 0.199052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404089 0.000000 3 H 1.088672 2.149802 0.000000 4 H 1.087343 2.145055 1.813663 0.000000 5 H 2.142012 1.089617 2.459982 3.084797 0.000000 6 C 2.434824 1.404086 3.410721 2.736010 2.142006 7 H 2.735982 2.145047 3.794473 2.588841 3.084794 8 H 3.410734 2.149815 4.291010 3.794489 2.460009 9 C 1.998504 2.687885 2.465488 2.390088 3.213933 10 C 2.687890 2.910272 3.516223 2.805553 3.606038 11 H 2.465508 3.516235 2.662441 2.566961 4.081131 12 H 2.390121 2.805582 2.566975 3.126023 2.945851 13 H 3.213916 3.606015 4.081107 2.945789 4.462253 14 C 3.150006 2.687854 4.065255 3.466512 3.213813 15 H 3.466349 2.805430 4.206794 4.058864 2.945580 16 H 4.065300 3.516155 5.049836 4.207054 4.080927 6 7 8 9 10 6 C 0.000000 7 H 1.087333 0.000000 8 H 1.088673 1.813647 0.000000 9 C 3.149974 3.466321 4.065300 0.000000 10 C 2.687821 2.805390 3.516164 1.404087 0.000000 11 H 4.065247 4.206798 5.049850 1.088673 2.149801 12 H 3.466493 4.058842 4.207069 1.087330 2.145029 13 H 3.213763 2.945518 4.080912 2.142010 1.089618 14 C 1.998538 2.390160 2.465501 2.434817 1.404081 15 H 2.390174 3.126113 2.567113 2.735966 2.145048 16 H 2.465454 2.567039 2.662274 3.410728 2.149815 11 12 13 14 15 11 H 0.000000 12 H 1.813638 0.000000 13 H 2.459992 3.084774 0.000000 14 C 3.410716 2.735980 2.142002 0.000000 15 H 3.794451 2.588798 3.084800 1.087344 0.000000 16 H 4.291009 3.794464 2.460006 1.088670 1.813677 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966160 1.217329 -0.255508 2 6 0 1.430307 -0.000166 0.267693 3 1 0 1.317459 2.145349 0.192349 4 1 0 0.820651 1.294427 -1.330309 5 1 0 1.825174 -0.000270 1.283245 6 6 0 0.965882 -1.217495 -0.255642 7 1 0 0.820265 -1.294414 -1.330431 8 1 0 1.317011 -2.145661 0.192047 9 6 0 -0.965907 1.217512 0.255508 10 6 0 -1.430294 0.000115 -0.267702 11 1 0 -1.317047 2.145608 -0.192317 12 1 0 -0.820433 1.294562 1.330304 13 1 0 -1.825129 0.000091 -1.283268 14 6 0 -0.966147 -1.217305 0.255650 15 1 0 -0.820552 -1.294236 1.330453 16 1 0 -1.317408 -2.145402 -0.192070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5166885 4.0181744 2.4439859 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 230.1938187581 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) = -234.556885721 A.U. after 11 cycles Convg = 0.4929D-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 0.001449323 0.000239342 -0.000842771 2 6 -0.001921100 -0.000003860 0.001135352 3 1 -0.000338301 0.000418404 -0.000116583 4 1 -0.000151973 0.000070119 0.000494347 5 1 0.000226044 -0.000000091 -0.000634632 6 6 0.001437054 -0.000236222 -0.000854755 7 1 -0.000147874 -0.000069903 0.000500494 8 1 -0.000337878 -0.000417105 -0.000118777 9 6 -0.001441895 0.000240128 0.000846906 10 6 0.001924970 -0.000001337 -0.001131881 11 1 0.000335785 0.000417806 0.000119018 12 1 0.000147193 0.000070523 -0.000503548 13 1 -0.000225949 -0.000000318 0.000634351 14 6 -0.001446873 -0.000237375 0.000848706 15 1 0.000149947 -0.000071730 -0.000492578 16 1 0.000341527 -0.000418380 0.000116352 ------------------------------------------------------------------- Cartesian Forces: Max 0.001924970 RMS 0.000716320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000819192 RMS 0.000227080 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 0.01742 0.01964 Eigenvalues --- 0.02004 0.02193 0.02230 0.02261 0.02435 Eigenvalues --- 0.04111 0.05686 0.06673 0.07339 0.07735 Eigenvalues --- 0.08714 0.08819 0.09131 0.09293 0.11262 Eigenvalues --- 0.11483 0.11976 0.13899 0.28116 0.28272 Eigenvalues --- 0.30285 0.30962 0.31403 0.32050 0.32925 Eigenvalues --- 0.35666 0.37409 0.37707 0.38026 0.42264 Eigenvalues --- 0.49317 0.51678 Eigenvectors required to have negative eigenvalues: R13 R4 R5 R9 R17 1 -0.36174 0.36171 0.22710 0.22700 -0.22697 R15 R16 R14 R6 R10 1 -0.22689 -0.13780 -0.13780 0.13765 0.13759 RFO step: Lambda0=8.304796434D-11 Lambda=-1.63782172D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00518554 RMS(Int)= 0.00008314 Iteration 2 RMS(Cart)= 0.00005329 RMS(Int)= 0.00005518 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65334 0.00082 0.00000 0.00528 0.00528 2.65862 R2 2.05729 0.00040 0.00000 0.00222 0.00222 2.05951 R3 2.05478 0.00042 0.00000 0.00224 0.00223 2.05701 R4 3.77663 -0.00031 0.00000 -0.04724 -0.04725 3.72938 R5 4.65914 0.00011 0.00000 -0.02994 -0.02994 4.62920 R6 4.51667 0.00002 0.00000 -0.02453 -0.02452 4.49216 R7 2.05908 0.00051 0.00000 0.00187 0.00187 2.06095 R8 2.65334 0.00081 0.00000 0.00528 0.00528 2.65862 R9 4.65910 0.00011 0.00000 -0.02990 -0.02990 4.62920 R10 4.51661 0.00002 0.00000 -0.02447 -0.02446 4.49215 R11 2.05476 0.00042 0.00000 0.00226 0.00225 2.05702 R12 2.05729 0.00040 0.00000 0.00222 0.00222 2.05951 R13 3.77669 -0.00031 0.00000 -0.04730 -0.04731 3.72938 R14 4.51677 0.00002 0.00000 -0.02463 -0.02462 4.49216 R15 4.65903 0.00012 0.00000 -0.02983 -0.02983 4.62920 R16 4.51675 0.00002 0.00000 -0.02460 -0.02459 4.49216 R17 4.65912 0.00012 0.00000 -0.02992 -0.02992 4.62920 R18 2.65334 0.00082 0.00000 0.00529 0.00529 2.65863 R19 2.05729 0.00040 0.00000 0.00222 0.00222 2.05951 R20 2.05476 0.00043 0.00000 0.00227 0.00226 2.05702 R21 2.05908 0.00051 0.00000 0.00187 0.00187 2.06095 R22 2.65333 0.00082 0.00000 0.00529 0.00529 2.65862 R23 2.05478 0.00042 0.00000 0.00224 0.00223 2.05701 R24 2.05729 0.00040 0.00000 0.00223 0.00222 2.05951 A1 2.07053 0.00002 0.00000 -0.00546 -0.00555 2.06498 A2 2.06468 -0.00007 0.00000 -0.00479 -0.00494 2.05974 A3 1.79710 0.00009 0.00000 0.00976 0.00978 1.80688 A4 2.24343 0.00016 0.00000 0.01258 0.01260 2.25603 A5 1.59868 0.00006 0.00000 0.00977 0.00981 1.60850 A6 1.97075 -0.00008 0.00000 -0.00600 -0.00614 1.96461 A7 1.53813 0.00002 0.00000 0.00579 0.00578 1.54391 A8 1.51148 0.00004 0.00000 0.00329 0.00328 1.51476 A9 1.44518 0.00000 0.00000 0.00582 0.00582 1.45100 A10 2.15737 0.00013 0.00000 0.01180 0.01179 2.16916 A11 0.76499 0.00013 0.00000 0.00411 0.00408 0.76907 A12 2.05689 -0.00005 0.00000 -0.00303 -0.00313 2.05376 A13 2.09849 0.00002 0.00000 -0.00403 -0.00420 2.09429 A14 2.05689 -0.00005 0.00000 -0.00302 -0.00312 2.05376 A15 2.06468 -0.00007 0.00000 -0.00479 -0.00494 2.05974 A16 2.07055 0.00002 0.00000 -0.00548 -0.00557 2.06498 A17 1.79704 0.00009 0.00000 0.00980 0.00982 1.80687 A18 1.59852 0.00006 0.00000 0.00990 0.00994 1.60846 A19 2.24339 0.00016 0.00000 0.01260 0.01262 2.25601 A20 1.97074 -0.00008 0.00000 -0.00599 -0.00613 1.96461 A21 2.15744 0.00013 0.00000 0.01174 0.01173 2.16917 A22 1.44530 0.00000 0.00000 0.00571 0.00572 1.45102 A23 1.51156 0.00004 0.00000 0.00322 0.00322 1.51479 A24 1.53801 0.00002 0.00000 0.00589 0.00589 1.54390 A25 0.76501 0.00013 0.00000 0.00409 0.00407 0.76907 A26 1.79711 0.00009 0.00000 0.00975 0.00977 1.80688 A27 0.76501 0.00013 0.00000 0.00409 0.00407 0.76907 A28 2.24344 0.00016 0.00000 0.01256 0.01259 2.25602 A29 1.53815 0.00002 0.00000 0.00577 0.00577 1.54391 A30 1.44521 0.00000 0.00000 0.00578 0.00579 1.45100 A31 1.59868 0.00006 0.00000 0.00977 0.00981 1.60849 A32 1.51149 0.00004 0.00000 0.00327 0.00327 1.51476 A33 2.15743 0.00013 0.00000 0.01174 0.01173 2.16917 A34 2.07053 0.00002 0.00000 -0.00546 -0.00555 2.06498 A35 2.06466 -0.00007 0.00000 -0.00477 -0.00492 2.05974 A36 1.97072 -0.00008 0.00000 -0.00598 -0.00612 1.96461 A37 2.05689 -0.00005 0.00000 -0.00303 -0.00313 2.05376 A38 2.09849 0.00002 0.00000 -0.00403 -0.00420 2.09429 A39 2.05689 -0.00005 0.00000 -0.00302 -0.00312 2.05376 A40 1.79701 0.00009 0.00000 0.00983 0.00985 1.80687 A41 0.76499 0.00013 0.00000 0.00410 0.00408 0.76907 A42 1.59850 0.00006 0.00000 0.00993 0.00997 1.60846 A43 2.15745 0.00013 0.00000 0.01173 0.01172 2.16917 A44 1.51151 0.00004 0.00000 0.00327 0.00327 1.51478 A45 2.24335 0.00016 0.00000 0.01264 0.01266 2.25601 A46 1.44533 0.00000 0.00000 0.00569 0.00569 1.45102 A47 1.53797 0.00002 0.00000 0.00593 0.00592 1.54389 A48 2.06468 -0.00007 0.00000 -0.00479 -0.00494 2.05974 A49 2.07057 0.00002 0.00000 -0.00549 -0.00559 2.06498 A50 1.97077 -0.00008 0.00000 -0.00602 -0.00616 1.96461 D1 0.36781 0.00022 0.00000 0.02321 0.02317 0.39097 D2 3.10547 -0.00001 0.00000 -0.00483 -0.00485 3.10062 D3 2.86218 -0.00003 0.00000 -0.00522 -0.00518 2.85700 D4 -0.68334 -0.00025 0.00000 -0.03325 -0.03320 -0.71653 D5 -1.57916 0.00004 0.00000 0.01057 0.01057 -1.56859 D6 1.15851 -0.00018 0.00000 -0.01747 -0.01745 1.14106 D7 -1.60069 0.00003 0.00000 0.00838 0.00834 -1.59235 D8 1.13697 -0.00019 0.00000 -0.01966 -0.01967 1.11730 D9 -1.15063 0.00014 0.00000 0.01413 0.01416 -1.13647 D10 1.58704 -0.00008 0.00000 -0.01390 -0.01386 1.57318 D11 -0.94795 0.00010 0.00000 0.00416 0.00418 -0.94378 D12 0.68324 0.00025 0.00000 0.03333 0.03327 0.71651 D13 -3.10555 0.00001 0.00000 0.00488 0.00490 -3.10064 D14 -1.15864 0.00018 0.00000 0.01758 0.01755 -1.14108 D15 -1.58711 0.00008 0.00000 0.01396 0.01391 -1.57319 D16 -1.13724 0.00020 0.00000 0.01987 0.01989 -1.11735 D17 -2.86228 0.00003 0.00000 0.00529 0.00526 -2.85702 D18 -0.36788 -0.00022 0.00000 -0.02315 -0.02311 -0.39099 D19 1.57903 -0.00004 0.00000 -0.01046 -0.01046 1.56856 D20 1.15056 -0.00014 0.00000 -0.01408 -0.01410 1.13646 D21 1.60043 -0.00003 0.00000 -0.00816 -0.00813 1.59230 D22 0.94824 -0.00010 0.00000 -0.00439 -0.00441 0.94383 D23 -1.57911 0.00004 0.00000 0.01053 0.01053 -1.56858 D24 1.15855 -0.00018 0.00000 -0.01751 -0.01748 1.14107 D25 -1.60066 0.00003 0.00000 0.00835 0.00831 -1.59235 D26 1.13700 -0.00019 0.00000 -0.01969 -0.01970 1.11730 D27 -1.15057 0.00014 0.00000 0.01408 0.01411 -1.13646 D28 1.58709 -0.00008 0.00000 -0.01395 -0.01391 1.57319 D29 0.36788 0.00022 0.00000 0.02314 0.02310 0.39098 D30 3.10554 -0.00001 0.00000 -0.00490 -0.00492 3.10063 D31 2.86217 -0.00002 0.00000 -0.00520 -0.00517 2.85700 D32 -0.68335 -0.00025 0.00000 -0.03324 -0.03319 -0.71654 D33 -1.15866 0.00018 0.00000 0.01759 0.01757 -1.14109 D34 -1.58713 0.00008 0.00000 0.01398 0.01393 -1.57320 D35 -1.13727 0.00020 0.00000 0.01990 0.01991 -1.11736 D36 0.68321 0.00025 0.00000 0.03335 0.03330 0.71651 D37 -3.10549 0.00000 0.00000 0.00483 0.00485 -3.10064 D38 1.57900 -0.00004 0.00000 -0.01044 -0.01045 1.56856 D39 1.15054 -0.00014 0.00000 -0.01406 -0.01409 1.13645 D40 1.60039 -0.00003 0.00000 -0.00814 -0.00810 1.59229 D41 -2.86231 0.00003 0.00000 0.00532 0.00528 -2.85703 D42 -0.36783 -0.00022 0.00000 -0.02321 -0.02317 -0.39100 Item Value Threshold Converged? Maximum Force 0.000819 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.023039 0.001800 NO RMS Displacement 0.005183 0.001200 NO Predicted change in Energy=-8.397317D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955608 1.218035 0.247563 2 6 0 -1.429722 -0.000511 -0.271746 3 1 0 -1.312578 2.144918 -0.201018 4 1 0 -0.825788 1.298513 1.325319 5 1 0 -1.814467 -0.000677 -1.292234 6 6 0 -0.954733 -1.218685 0.247629 7 1 0 -0.824834 -1.299007 1.325387 8 1 0 -1.311048 -2.145853 -0.200885 9 6 0 0.954762 1.218709 -0.247602 10 6 0 1.429744 0.000520 0.271753 11 1 0 1.311069 2.145864 0.200945 12 1 0 0.824890 1.299055 -1.325361 13 1 0 1.814484 0.000663 1.292243 14 6 0 0.955626 -1.218010 -0.247584 15 1 0 0.825783 -1.298454 -1.325339 16 1 0 1.312601 -2.144908 0.200962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406884 0.000000 3 H 1.089846 2.149789 0.000000 4 H 1.088525 2.145418 1.811924 0.000000 5 H 2.143332 1.090607 2.458907 3.084957 0.000000 6 C 2.436721 1.406881 3.412208 2.741228 2.143331 7 H 2.741224 2.145417 3.798476 2.597520 3.084960 8 H 3.412211 2.149789 4.290771 3.798477 2.458913 9 C 1.973501 2.678217 2.449666 2.377143 3.201061 10 C 2.678215 2.910659 3.513159 2.807528 3.601523 11 H 2.449667 3.513161 2.654261 2.558981 4.075070 12 H 2.377148 2.807535 2.558984 3.122634 2.942211 13 H 3.201057 3.601519 4.075067 2.942201 4.455201 14 C 3.135651 2.678203 4.056625 3.461264 3.201033 15 H 3.461228 2.807493 4.206364 4.061763 2.942150 16 H 4.056641 3.513150 5.045370 4.206428 4.075036 6 7 8 9 10 6 C 0.000000 7 H 1.088525 0.000000 8 H 1.089846 1.811922 0.000000 9 C 3.135653 3.461236 4.056643 0.000000 10 C 2.678204 2.807497 3.513153 1.406884 0.000000 11 H 4.056629 4.206375 5.045374 1.089846 2.149791 12 H 3.461268 4.061771 4.206431 1.088526 2.145418 13 H 3.201030 2.942149 4.075035 2.143334 1.090607 14 C 1.973501 2.377149 2.449670 2.436720 1.406882 15 H 2.377148 3.122641 2.559009 2.741216 2.145415 16 H 2.449667 2.559005 2.654245 3.412210 2.149789 11 12 13 14 15 11 H 0.000000 12 H 1.811923 0.000000 13 H 2.458912 3.084959 0.000000 14 C 3.412209 2.741225 2.143331 0.000000 15 H 3.798470 2.597509 3.084959 1.088525 0.000000 16 H 4.290773 3.798474 2.458913 1.089846 1.811924 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953359 1.218389 -0.254393 2 6 0 1.431636 0.000035 0.261538 3 1 0 1.313163 2.145417 0.191615 4 1 0 0.815820 1.298798 -1.331196 5 1 0 1.823655 0.000035 1.279254 6 6 0 0.953423 -1.218332 -0.254416 7 1 0 0.815867 -1.298722 -1.331218 8 1 0 1.313287 -2.145354 0.191558 9 6 0 -0.953429 1.218336 0.254393 10 6 0 -1.431636 -0.000046 -0.261541 11 1 0 -1.313286 2.145345 -0.191613 12 1 0 -0.815900 1.298750 1.331197 13 1 0 -1.823649 -0.000069 -1.279259 14 6 0 -0.953353 -1.218384 0.254418 15 1 0 -0.815792 -1.298759 1.331220 16 1 0 -1.313163 -2.145427 -0.191556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152855 4.0593498 2.4558815 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 230.5241750873 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) = -234.556980313 A.U. after 11 cycles Convg = 0.1489D-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 0.000210661 0.000179418 -0.000076187 2 6 -0.000261022 0.000001539 0.000009482 3 1 0.000012899 -0.000022823 0.000017434 4 1 -0.000015914 0.000008114 -0.000022992 5 1 0.000078852 -0.000000110 0.000041409 6 6 0.000210282 -0.000181309 -0.000075681 7 1 -0.000015895 -0.000007809 -0.000023250 8 1 0.000013242 0.000023203 0.000016888 9 6 -0.000210595 0.000179585 0.000075999 10 6 0.000260597 0.000001227 -0.000010047 11 1 -0.000013060 -0.000023233 -0.000017334 12 1 0.000015717 0.000007981 0.000023408 13 1 -0.000078732 -0.000000059 -0.000041414 14 6 -0.000209840 -0.000180448 0.000076712 15 1 0.000016017 -0.000008317 0.000022821 16 1 -0.000013209 0.000023039 -0.000017249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261022 RMS 0.000100989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000164745 RMS 0.000036020 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 0.01951 Eigenvalues --- 0.02003 0.02192 0.02229 0.02260 0.02434 Eigenvalues --- 0.04110 0.05683 0.06669 0.07333 0.07728 Eigenvalues --- 0.08704 0.08813 0.09125 0.09288 0.11254 Eigenvalues --- 0.11453 0.11946 0.13885 0.28112 0.28268 Eigenvalues --- 0.30283 0.30963 0.31397 0.32044 0.32920 Eigenvalues --- 0.35657 0.37400 0.37707 0.38023 0.42260 Eigenvalues --- 0.49316 0.51592 Eigenvectors required to have negative eigenvalues: R13 R4 R5 R9 R17 1 -0.36237 0.36235 0.22699 0.22689 -0.22686 R15 R16 R14 R6 R10 1 -0.22677 -0.13815 -0.13815 0.13800 0.13795 RFO step: Lambda0=5.828844352D-14 Lambda=-5.60375686D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138992 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65862 0.00016 0.00000 0.00115 0.00115 2.65978 R2 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R3 2.05701 -0.00001 0.00000 0.00012 0.00012 2.05713 R4 3.72938 -0.00004 0.00000 -0.01132 -0.01132 3.71806 R5 4.62920 -0.00003 0.00000 -0.00843 -0.00843 4.62077 R6 4.49216 -0.00002 0.00000 -0.00677 -0.00677 4.48539 R7 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R8 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 R9 4.62920 -0.00003 0.00000 -0.00843 -0.00843 4.62077 R10 4.49215 -0.00002 0.00000 -0.00676 -0.00676 4.48539 R11 2.05702 -0.00001 0.00000 0.00012 0.00012 2.05713 R12 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R13 3.72938 -0.00004 0.00000 -0.01132 -0.01132 3.71806 R14 4.49216 -0.00002 0.00000 -0.00677 -0.00677 4.48539 R15 4.62920 -0.00003 0.00000 -0.00843 -0.00843 4.62077 R16 4.49216 -0.00002 0.00000 -0.00677 -0.00677 4.48539 R17 4.62920 -0.00003 0.00000 -0.00844 -0.00844 4.62077 R18 2.65863 0.00016 0.00000 0.00115 0.00115 2.65978 R19 2.05951 -0.00001 0.00000 0.00007 0.00007 2.05958 R20 2.05702 -0.00001 0.00000 0.00012 0.00012 2.05713 R21 2.06095 -0.00007 0.00000 -0.00013 -0.00013 2.06082 R22 2.65862 0.00016 0.00000 0.00116 0.00116 2.65978 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 2.06498 0.00001 0.00000 -0.00106 -0.00106 2.06391 A2 2.05974 -0.00001 0.00000 -0.00087 -0.00087 2.05887 A3 1.80688 0.00000 0.00000 0.00190 0.00190 1.80878 A4 2.25603 0.00000 0.00000 0.00266 0.00266 2.25869 A5 1.60850 0.00001 0.00000 0.00194 0.00194 1.61044 A6 1.96461 -0.00002 0.00000 -0.00121 -0.00121 1.96340 A7 1.54391 0.00001 0.00000 0.00083 0.00083 1.54475 A8 1.51476 0.00000 0.00000 0.00016 0.00015 1.51492 A9 1.45100 0.00001 0.00000 0.00092 0.00092 1.45192 A10 2.16916 0.00001 0.00000 0.00244 0.00244 2.17160 A11 0.76907 0.00000 0.00000 0.00107 0.00107 0.77014 A12 2.05376 -0.00002 0.00000 -0.00063 -0.00063 2.05312 A13 2.09429 0.00004 0.00000 -0.00075 -0.00075 2.09354 A14 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05313 A15 2.05974 -0.00001 0.00000 -0.00087 -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 1.60846 0.00001 0.00000 0.00198 0.00198 1.61044 A19 2.25601 0.00000 0.00000 0.00267 0.00267 2.25869 A20 1.96461 -0.00002 0.00000 -0.00120 -0.00121 1.96340 A21 2.16917 0.00001 0.00000 0.00243 0.00243 2.17160 A22 1.45102 0.00001 0.00000 0.00090 0.00090 1.45192 A23 1.51479 0.00000 0.00000 0.00013 0.00013 1.51492 A24 1.54390 0.00001 0.00000 0.00085 0.00085 1.54475 A25 0.76907 0.00000 0.00000 0.00107 0.00107 0.77014 A26 1.80688 0.00000 0.00000 0.00190 0.00190 1.80878 A27 0.76907 0.00000 0.00000 0.00107 0.00107 0.77014 A28 2.25602 0.00000 0.00000 0.00266 0.00266 2.25869 A29 1.54391 0.00001 0.00000 0.00084 0.00083 1.54475 A30 1.45100 0.00001 0.00000 0.00092 0.00092 1.45192 A31 1.60849 0.00001 0.00000 0.00195 0.00195 1.61044 A32 1.51476 0.00000 0.00000 0.00016 0.00016 1.51492 A33 2.16917 0.00001 0.00000 0.00244 0.00244 2.17160 A34 2.06498 0.00001 0.00000 -0.00106 -0.00107 2.06391 A35 2.05974 -0.00001 0.00000 -0.00087 -0.00087 2.05887 A36 1.96461 -0.00002 0.00000 -0.00120 -0.00121 1.96340 A37 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05313 A38 2.09429 0.00004 0.00000 -0.00074 -0.00075 2.09354 A39 2.05376 -0.00002 0.00000 -0.00063 -0.00064 2.05312 A40 1.80687 0.00000 0.00000 0.00191 0.00191 1.80878 A41 0.76907 0.00000 0.00000 0.00107 0.00107 0.77014 A42 1.60846 0.00001 0.00000 0.00198 0.00198 1.61044 A43 2.16917 0.00001 0.00000 0.00243 0.00243 2.17160 A44 1.51478 0.00000 0.00000 0.00014 0.00014 1.51492 A45 2.25601 0.00000 0.00000 0.00267 0.00267 2.25869 A46 1.45102 0.00001 0.00000 0.00090 0.00090 1.45192 A47 1.54389 0.00001 0.00000 0.00085 0.00085 1.54475 A48 2.05974 -0.00001 0.00000 -0.00087 -0.00087 2.05887 A49 2.06498 0.00001 0.00000 -0.00107 -0.00107 2.06391 A50 1.96461 -0.00002 0.00000 -0.00121 -0.00121 1.96340 D1 0.39097 0.00003 0.00000 0.00387 0.00387 0.39484 D2 3.10062 0.00000 0.00000 -0.00134 -0.00134 3.09928 D3 2.85700 0.00000 0.00000 -0.00137 -0.00137 2.85563 D4 -0.71653 -0.00003 0.00000 -0.00657 -0.00657 -0.72311 D5 -1.56859 0.00001 0.00000 0.00178 0.00178 -1.56681 D6 1.14106 -0.00001 0.00000 -0.00343 -0.00343 1.13764 D7 -1.59235 0.00000 0.00000 0.00122 0.00121 -1.59114 D8 1.11730 -0.00003 0.00000 -0.00399 -0.00399 1.11331 D9 -1.13647 0.00002 0.00000 0.00266 0.00266 -1.13380 D10 1.57318 -0.00001 0.00000 -0.00255 -0.00254 1.57064 D11 -0.94378 0.00004 0.00000 0.00092 0.00092 -0.94285 D12 0.71651 0.00003 0.00000 0.00660 0.00660 0.72311 D13 -3.10064 0.00000 0.00000 0.00136 0.00136 -3.09928 D14 -1.14108 0.00001 0.00000 0.00345 0.00345 -1.13764 D15 -1.57319 0.00001 0.00000 0.00256 0.00255 -1.57064 D16 -1.11735 0.00003 0.00000 0.00404 0.00404 -1.11331 D17 -2.85702 0.00000 0.00000 0.00139 0.00139 -2.85563 D18 -0.39099 -0.00003 0.00000 -0.00385 -0.00385 -0.39484 D19 1.56856 -0.00001 0.00000 -0.00176 -0.00176 1.56681 D20 1.13646 -0.00002 0.00000 -0.00265 -0.00265 1.13380 D21 1.59230 0.00000 0.00000 -0.00116 -0.00116 1.59114 D22 0.94383 -0.00004 0.00000 -0.00098 -0.00098 0.94285 D23 -1.56858 0.00001 0.00000 0.00178 0.00178 -1.56681 D24 1.14107 -0.00001 0.00000 -0.00343 -0.00343 1.13764 D25 -1.59235 0.00000 0.00000 0.00121 0.00121 -1.59114 D26 1.11730 -0.00003 0.00000 -0.00399 -0.00400 1.11331 D27 -1.13646 0.00002 0.00000 0.00266 0.00266 -1.13380 D28 1.57319 -0.00001 0.00000 -0.00255 -0.00255 1.57064 D29 0.39098 0.00003 0.00000 0.00386 0.00386 0.39484 D30 3.10063 0.00000 0.00000 -0.00134 -0.00134 3.09928 D31 2.85700 0.00000 0.00000 -0.00137 -0.00137 2.85563 D32 -0.71654 -0.00003 0.00000 -0.00657 -0.00657 -0.72311 D33 -1.14109 0.00001 0.00000 0.00345 0.00345 -1.13764 D34 -1.57320 0.00001 0.00000 0.00256 0.00256 -1.57064 D35 -1.11736 0.00003 0.00000 0.00405 0.00405 -1.11331 D36 0.71651 0.00003 0.00000 0.00660 0.00660 0.72311 D37 -3.10064 0.00000 0.00000 0.00136 0.00136 -3.09928 D38 1.56856 -0.00001 0.00000 -0.00175 -0.00175 1.56681 D39 1.13645 -0.00002 0.00000 -0.00264 -0.00265 1.13380 D40 1.59229 0.00000 0.00000 -0.00116 -0.00115 1.59114 D41 -2.85703 0.00000 0.00000 0.00140 0.00140 -2.85563 D42 -0.39100 -0.00003 0.00000 -0.00384 -0.00384 -0.39484 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005531 0.001800 NO RMS Displacement 0.001390 0.001200 NO Predicted change in Energy=-2.801823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952683 1.218300 0.246920 2 6 0 -1.429360 -0.000504 -0.271092 3 1 0 -1.310866 2.144797 -0.201579 4 1 0 -0.824831 1.299627 1.324909 5 1 0 -1.813365 -0.000658 -1.291785 6 6 0 -0.951812 -1.218949 0.246961 7 1 0 -0.823903 -1.300148 1.324953 8 1 0 -1.309334 -2.145718 -0.201505 9 6 0 0.951835 1.218971 -0.246957 10 6 0 1.429383 0.000526 0.271096 11 1 0 1.309357 2.145740 0.201509 12 1 0 0.823925 1.300169 -1.324949 13 1 0 1.813388 0.000680 1.291790 14 6 0 0.952705 -1.218278 -0.246915 15 1 0 0.824853 -1.299605 -1.324905 16 1 0 1.310888 -2.144776 0.201583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407494 0.000000 3 H 1.089882 2.149696 0.000000 4 H 1.088587 2.145464 1.811272 0.000000 5 H 2.143419 1.090539 2.458462 3.084644 0.000000 6 C 2.437249 1.407494 3.412463 2.742503 2.143420 7 H 2.742502 2.145463 3.799353 2.599775 3.084644 8 H 3.412462 2.149696 4.290516 3.799353 2.458463 9 C 1.967512 2.675405 2.445205 2.373564 3.197733 10 C 2.675406 2.909704 3.511450 2.807073 3.599724 11 H 2.445206 3.511451 2.651046 2.555913 4.072880 12 H 2.373565 2.807074 2.555913 3.120921 2.940843 13 H 3.197734 3.599724 4.072880 2.940843 4.452887 14 C 3.132298 2.675405 4.054144 3.459784 3.197733 15 H 3.459784 2.807073 4.205599 4.061892 2.940842 16 H 4.054144 3.511450 5.043468 4.205599 4.072879 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 3.132297 3.459784 4.054144 0.000000 10 C 2.675405 2.807074 3.511450 1.407494 0.000000 11 H 4.054144 4.205599 5.043468 1.089882 2.149696 12 H 3.459784 4.061893 4.205599 1.088587 2.145463 13 H 3.197733 2.940843 4.072879 2.143420 1.090539 14 C 1.967511 2.373565 2.445205 2.437249 1.407494 15 H 2.373564 3.120920 2.555912 2.742503 2.145463 16 H 2.445204 2.555912 2.651045 3.412463 2.149696 11 12 13 14 15 11 H 0.000000 12 H 1.811273 0.000000 13 H 2.458463 3.084644 0.000000 14 C 3.412462 2.742502 2.143419 0.000000 15 H 3.799353 2.599774 3.084644 1.088587 0.000000 16 H 4.290516 3.799352 2.458463 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 0.950349 1.218623 -0.254202 2 6 0 1.431400 -0.000003 0.260172 3 1 0 1.311616 2.145255 0.191535 4 1 0 0.814240 1.299886 -1.331185 5 1 0 1.823187 -0.000003 1.277904 6 6 0 0.950343 -1.218627 -0.254202 7 1 0 0.814235 -1.299889 -1.331185 8 1 0 1.311607 -2.145260 0.191535 9 6 0 -0.950343 1.218627 0.254202 10 6 0 -1.431400 0.000003 -0.260172 11 1 0 -1.311608 2.145260 -0.191534 12 1 0 -0.814235 1.299888 1.331185 13 1 0 -1.823187 0.000003 -1.277904 14 6 0 -0.950348 -1.218623 0.254202 15 1 0 -0.814240 -1.299886 1.331185 16 1 0 -1.311615 -2.145255 -0.191535 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148378 4.0709563 2.4592866 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 230.6289024403 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 = 0.9725D-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 0.000000671 0.000029227 0.000011477 2 6 -0.000012216 0.000000068 -0.000037493 3 1 0.000001122 -0.000005047 -0.000000403 4 1 -0.000004329 -0.000000073 -0.000003613 5 1 0.000004265 -0.000000019 0.000008112 6 6 0.000000582 -0.000029241 0.000011685 7 1 -0.000004272 0.000000056 -0.000003793 8 1 0.000001206 0.000005065 -0.000000407 9 6 -0.000000557 0.000029152 -0.000011779 10 6 0.000012315 0.000000124 0.000037454 11 1 -0.000001198 -0.000005010 0.000000448 12 1 0.000004291 -0.000000037 0.000003843 13 1 -0.000004239 0.000000017 -0.000008054 14 6 -0.000000861 -0.000029516 -0.000011415 15 1 0.000004358 0.000000094 0.000003565 16 1 -0.000001138 0.000005138 0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037493 RMS 0.000012486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027072 RMS 0.000005394 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 0.01951 Eigenvalues --- 0.02003 0.02192 0.02229 0.02260 0.02432 Eigenvalues --- 0.04110 0.05681 0.06668 0.07331 0.07726 Eigenvalues --- 0.08702 0.08811 0.09123 0.09287 0.11251 Eigenvalues --- 0.11446 0.11939 0.13882 0.28111 0.28267 Eigenvalues --- 0.30282 0.30958 0.31395 0.32043 0.32919 Eigenvalues --- 0.35654 0.37398 0.37707 0.38019 0.42259 Eigenvalues --- 0.49316 0.51607 Eigenvectors required to have negative eigenvalues: R13 R4 R5 R17 R9 1 -0.36250 0.36244 0.22694 -0.22684 0.22683 R15 R16 R14 R6 R10 1 -0.22675 -0.13824 -0.13824 0.13806 0.13801 RFO step: Lambda0=1.630189039D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R2 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R3 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R4 3.71806 0.00000 0.00000 0.00018 0.00018 3.71824 R5 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R6 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R7 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R8 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R9 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R10 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R11 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R12 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R13 3.71806 0.00000 0.00000 0.00018 0.00018 3.71824 R14 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R15 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R16 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R17 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R18 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 R19 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R20 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R21 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R22 2.65978 0.00003 0.00000 0.00004 0.00004 2.65982 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 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A2 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A3 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A4 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A5 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A6 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A7 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A8 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A9 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A10 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A11 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A12 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A13 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A14 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 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 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A27 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A28 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A29 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A30 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A31 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A32 1.51492 0.00000 0.00000 0.00002 0.00002 1.51493 A33 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A34 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A35 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A36 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A37 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A38 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A39 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A40 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A41 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A43 2.17160 0.00000 0.00000 -0.00002 -0.00002 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 -0.00008 -0.00008 0.39476 D2 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D3 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85560 D4 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D5 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56687 D6 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D7 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D8 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D9 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13389 D10 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D11 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94286 D12 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72302 D13 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D14 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D15 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D16 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D17 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85560 D18 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 D19 1.56681 0.00000 0.00000 0.00007 0.00007 1.56687 D20 1.13380 0.00000 0.00000 0.00009 0.00009 1.13389 D21 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 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 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D25 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D26 1.11331 0.00000 0.00000 0.00006 0.00006 1.11336 D27 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13389 D28 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D29 0.39484 0.00000 0.00000 -0.00008 -0.00008 0.39476 D30 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D31 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85560 D32 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72302 D33 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D34 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D35 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11336 D36 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72302 D37 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D38 1.56681 0.00000 0.00000 0.00007 0.00007 1.56687 D39 1.13380 0.00000 0.00000 0.00009 0.00009 1.13389 D40 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D41 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85560 D42 -0.39484 0.00000 0.00000 0.00008 0.00008 -0.39476 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000107 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-4.845738D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9675 -DE/DX = 0.0 ! ! R5 R(1,11) 2.4452 -DE/DX = 0.0 ! ! R6 R(1,12) 2.3736 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0905 -DE/DX = 0.0 ! ! R8 R(2,6) 1.4075 -DE/DX = 0.0 ! ! R9 R(3,9) 2.4452 -DE/DX = 0.0 ! ! R10 R(4,9) 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) 1.4075 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0886 -DE/DX = 0.0 ! ! R21 R(10,13) 1.0905 -DE/DX = 0.0 ! ! R22 R(10,14) 1.4075 -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) 118.2534 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9645 -DE/DX = 0.0 ! ! A3 A(2,1,9) 103.6352 -DE/DX = 0.0 ! ! A4 A(2,1,11) 129.4131 -DE/DX = 0.0 ! ! A5 A(2,1,12) 92.2714 -DE/DX = 0.0 ! ! A6 A(3,1,4) 112.4945 -DE/DX = 0.0 ! ! A7 A(3,1,11) 88.5074 -DE/DX = 0.0 ! ! A8 A(3,1,12) 86.7983 -DE/DX = 0.0 ! ! A9 A(4,1,11) 83.1889 -DE/DX = 0.0 ! ! A10 A(4,1,12) 124.4235 -DE/DX = 0.0 ! ! A11 A(11,1,12) 44.126 -DE/DX = 0.0 ! ! A12 A(1,2,5) 117.6354 -DE/DX = 0.0 ! ! A13 A(1,2,6) 119.951 -DE/DX = 0.0 ! ! A14 A(5,2,6) 117.6354 -DE/DX = 0.0 ! ! A15 A(2,6,7) 117.9645 -DE/DX = 0.0 ! ! A16 A(2,6,8) 118.2534 -DE/DX = 0.0 ! ! A17 A(2,6,14) 103.6353 -DE/DX = 0.0 ! ! A18 A(2,6,15) 92.2714 -DE/DX = 0.0 ! ! A19 A(2,6,16) 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) 83.189 -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) 44.126 -DE/DX = 0.0 ! ! A26 A(1,9,10) 103.6352 -DE/DX = 0.0 ! ! A27 A(3,9,4) 44.126 -DE/DX = 0.0 ! ! A28 A(3,9,10) 129.4132 -DE/DX = 0.0 ! ! A29 A(3,9,11) 88.5075 -DE/DX = 0.0 ! ! A30 A(3,9,12) 83.1889 -DE/DX = 0.0 ! ! A31 A(4,9,10) 92.2714 -DE/DX = 0.0 ! ! A32 A(4,9,11) 86.7983 -DE/DX = 0.0 ! ! A33 A(4,9,12) 124.4236 -DE/DX = 0.0 ! ! A34 A(10,9,11) 118.2534 -DE/DX = 0.0 ! ! A35 A(10,9,12) 117.9645 -DE/DX = 0.0 ! ! A36 A(11,9,12) 112.4945 -DE/DX = 0.0 ! ! A37 A(9,10,13) 117.6354 -DE/DX = 0.0 ! ! A38 A(9,10,14) 119.951 -DE/DX = 0.0 ! ! A39 A(13,10,14) 117.6354 -DE/DX = 0.0 ! ! A40 A(6,14,10) 103.6352 -DE/DX = 0.0 ! ! A41 A(7,14,8) 44.126 -DE/DX = 0.0 ! ! A42 A(7,14,10) 92.2714 -DE/DX = 0.0 ! ! A43 A(7,14,15) 124.4236 -DE/DX = 0.0 ! ! A44 A(7,14,16) 86.7983 -DE/DX = 0.0 ! ! A45 A(8,14,10) 129.4132 -DE/DX = 0.0 ! ! A46 A(8,14,15) 83.1889 -DE/DX = 0.0 ! ! A47 A(8,14,16) 88.5074 -DE/DX = 0.0 ! ! A48 A(10,14,15) 117.9645 -DE/DX = 0.0 ! ! A49 A(10,14,16) 118.2534 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.4944 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 22.6226 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 177.5758 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 163.6158 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -41.431 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -89.7714 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 65.1818 -DE/DX = 0.0 ! ! D7 D(11,1,2,5) -91.1655 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) 63.7877 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) -64.9622 -DE/DX = 0.0 ! ! D10 D(12,1,2,6) 89.991 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) -54.0215 -DE/DX = 0.0 ! ! D12 D(1,2,6,7) 41.4311 -DE/DX = 0.0 ! ! D13 D(1,2,6,8) -177.5759 -DE/DX = 0.0 ! ! D14 D(1,2,6,14) -65.1818 -DE/DX = 0.0 ! ! D15 D(1,2,6,15) -89.991 -DE/DX = 0.0 ! ! D16 D(1,2,6,16) -63.7878 -DE/DX = 0.0 ! ! D17 D(5,2,6,7) -163.6157 -DE/DX = 0.0 ! ! D18 D(5,2,6,8) -22.6227 -DE/DX = 0.0 ! ! D19 D(5,2,6,14) 89.7714 -DE/DX = 0.0 ! ! D20 D(5,2,6,15) 64.9622 -DE/DX = 0.0 ! ! D21 D(5,2,6,16) 91.1655 -DE/DX = 0.0 ! ! D22 D(2,6,14,10) 54.0216 -DE/DX = 0.0 ! ! D23 D(1,9,10,13) -89.7714 -DE/DX = 0.0 ! ! D24 D(1,9,10,14) 65.1818 -DE/DX = 0.0 ! ! D25 D(3,9,10,13) -91.1655 -DE/DX = 0.0 ! ! D26 D(3,9,10,14) 63.7877 -DE/DX = 0.0 ! ! D27 D(4,9,10,13) -64.9622 -DE/DX = 0.0 ! ! D28 D(4,9,10,14) 89.991 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) 22.6227 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) 177.5759 -DE/DX = 0.0 ! ! D31 D(12,9,10,13) 163.6158 -DE/DX = 0.0 ! ! D32 D(12,9,10,14) -41.431 -DE/DX = 0.0 ! ! D33 D(9,10,14,6) -65.1818 -DE/DX = 0.0 ! ! D34 D(9,10,14,7) -89.991 -DE/DX = 0.0 ! ! D35 D(9,10,14,8) -63.7877 -DE/DX = 0.0 ! ! D36 D(9,10,14,15) 41.431 -DE/DX = 0.0 ! ! D37 D(9,10,14,16) -177.5758 -DE/DX = 0.0 ! ! D38 D(13,10,14,6) 89.7714 -DE/DX = 0.0 ! ! D39 D(13,10,14,7) 64.9622 -DE/DX = 0.0 ! ! D40 D(13,10,14,8) 91.1655 -DE/DX = 0.0 ! ! D41 D(13,10,14,15) -163.6158 -DE/DX = 0.0 ! ! D42 D(13,10,14,16) -22.6226 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952683 1.218300 0.246920 2 6 0 -1.429360 -0.000504 -0.271092 3 1 0 -1.310866 2.144797 -0.201579 4 1 0 -0.824831 1.299627 1.324909 5 1 0 -1.813365 -0.000658 -1.291785 6 6 0 -0.951812 -1.218949 0.246961 7 1 0 -0.823903 -1.300148 1.324953 8 1 0 -1.309334 -2.145718 -0.201505 9 6 0 0.951835 1.218971 -0.246957 10 6 0 1.429383 0.000526 0.271096 11 1 0 1.309357 2.145740 0.201509 12 1 0 0.823925 1.300169 -1.324949 13 1 0 1.813388 0.000680 1.291790 14 6 0 0.952705 -1.218278 -0.246915 15 1 0 0.824853 -1.299605 -1.324905 16 1 0 1.310888 -2.144776 0.201583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407494 0.000000 3 H 1.089882 2.149696 0.000000 4 H 1.088587 2.145464 1.811272 0.000000 5 H 2.143419 1.090539 2.458462 3.084644 0.000000 6 C 2.437249 1.407494 3.412463 2.742503 2.143420 7 H 2.742502 2.145463 3.799353 2.599775 3.084644 8 H 3.412462 2.149696 4.290516 3.799353 2.458463 9 C 1.967512 2.675405 2.445205 2.373564 3.197733 10 C 2.675406 2.909704 3.511450 2.807073 3.599724 11 H 2.445206 3.511451 2.651046 2.555913 4.072880 12 H 2.373565 2.807074 2.555913 3.120921 2.940843 13 H 3.197734 3.599724 4.072880 2.940843 4.452887 14 C 3.132298 2.675405 4.054144 3.459784 3.197733 15 H 3.459784 2.807073 4.205599 4.061892 2.940842 16 H 4.054144 3.511450 5.043468 4.205599 4.072879 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 3.132297 3.459784 4.054144 0.000000 10 C 2.675405 2.807074 3.511450 1.407494 0.000000 11 H 4.054144 4.205599 5.043468 1.089882 2.149696 12 H 3.459784 4.061893 4.205599 1.088587 2.145463 13 H 3.197733 2.940843 4.072879 2.143420 1.090539 14 C 1.967511 2.373565 2.445205 2.437249 1.407494 15 H 2.373564 3.120920 2.555912 2.742503 2.145463 16 H 2.445204 2.555912 2.651045 3.412463 2.149696 11 12 13 14 15 11 H 0.000000 12 H 1.811273 0.000000 13 H 2.458463 3.084644 0.000000 14 C 3.412462 2.742502 2.143419 0.000000 15 H 3.799353 2.599774 3.084644 1.088587 0.000000 16 H 4.290516 3.799352 2.458463 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 0.950349 1.218623 -0.254202 2 6 0 1.431400 -0.000003 0.260172 3 1 0 1.311616 2.145255 0.191535 4 1 0 0.814240 1.299886 -1.331185 5 1 0 1.823187 -0.000003 1.277904 6 6 0 0.950343 -1.218627 -0.254202 7 1 0 0.814235 -1.299889 -1.331185 8 1 0 1.311607 -2.145260 0.191535 9 6 0 -0.950343 1.218627 0.254202 10 6 0 -1.431400 0.000003 -0.260172 11 1 0 -1.311608 2.145260 -0.191534 12 1 0 -0.814235 1.299888 1.331185 13 1 0 -1.823187 0.000003 -1.277904 14 6 0 -0.950348 -1.218623 0.254202 15 1 0 -0.814240 -1.299886 1.331185 16 1 0 -1.311615 -2.145255 -0.191535 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148378 4.0709563 2.4592866 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24485 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40546 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80934 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 5.092115 0.552865 0.359563 0.375396 -0.053272 -0.047611 2 C 0.552865 4.831598 -0.028095 -0.033089 0.377857 0.552864 3 H 0.359563 -0.028095 0.577365 -0.041723 -0.007270 0.005478 4 H 0.375396 -0.033089 -0.041723 0.575623 0.005619 -0.008052 5 H -0.053272 0.377857 -0.007270 0.005619 0.616933 -0.053272 6 C -0.047611 0.552864 0.005478 -0.008052 -0.053272 5.092115 7 H -0.008052 -0.033089 -0.000122 0.004809 0.005619 0.375396 8 H 0.005478 -0.028095 -0.000204 -0.000122 -0.007270 0.359563 9 C 0.148788 -0.040064 -0.009393 -0.023418 -0.001121 -0.021659 10 C -0.040064 -0.055275 0.002173 -0.007663 -0.000547 -0.040064 11 H -0.009393 0.002173 -0.000789 -0.002091 -0.000048 0.000565 12 H -0.023418 -0.007663 -0.002091 0.002412 0.001524 -0.000150 13 H -0.001121 -0.000547 -0.000048 0.001524 0.000027 -0.001121 14 C -0.021659 -0.040064 0.000565 -0.000150 -0.001121 0.148789 15 H -0.000150 -0.007663 -0.000044 0.000066 0.001524 -0.023418 16 H 0.000565 0.002173 -0.000002 -0.000044 -0.000048 -0.009393 7 8 9 10 11 12 1 C -0.008052 0.005478 0.148788 -0.040064 -0.009393 -0.023418 2 C -0.033089 -0.028095 -0.040064 -0.055275 0.002173 -0.007663 3 H -0.000122 -0.000204 -0.009393 0.002173 -0.000789 -0.002091 4 H 0.004809 -0.000122 -0.023418 -0.007663 -0.002091 0.002412 5 H 0.005619 -0.007270 -0.001121 -0.000547 -0.000048 0.001524 6 C 0.375396 0.359563 -0.021659 -0.040064 0.000565 -0.000150 7 H 0.575623 -0.041723 -0.000150 -0.007663 -0.000044 0.000066 8 H -0.041723 0.577365 0.000565 0.002173 -0.000002 -0.000044 9 C -0.000150 0.000565 5.092115 0.552865 0.359563 0.375396 10 C -0.007663 0.002173 0.552865 4.831600 -0.028095 -0.033089 11 H -0.000044 -0.000002 0.359563 -0.028095 0.577365 -0.041723 12 H 0.000066 -0.000044 0.375396 -0.033089 -0.041723 0.575623 13 H 0.001524 -0.000048 -0.053272 0.377857 -0.007270 0.005619 14 C -0.023418 -0.009393 -0.047611 0.552864 0.005478 -0.008052 15 H 0.002412 -0.002091 -0.008052 -0.033089 -0.000122 0.004809 16 H -0.002091 -0.000789 0.005478 -0.028095 -0.000204 -0.000122 13 14 15 16 1 C -0.001121 -0.021659 -0.000150 0.000565 2 C -0.000547 -0.040064 -0.007663 0.002173 3 H -0.000048 0.000565 -0.000044 -0.000002 4 H 0.001524 -0.000150 0.000066 -0.000044 5 H 0.000027 -0.001121 0.001524 -0.000048 6 C -0.001121 0.148789 -0.023418 -0.009393 7 H 0.001524 -0.023418 0.002412 -0.002091 8 H -0.000048 -0.009393 -0.002091 -0.000789 9 C -0.053272 -0.047611 -0.008052 0.005478 10 C 0.377857 0.552864 -0.033089 -0.028095 11 H -0.007270 0.005478 -0.000122 -0.000204 12 H 0.005619 -0.008052 0.004809 -0.000122 13 H 0.616933 -0.053272 0.005619 -0.007270 14 C -0.053272 5.092114 0.375396 0.359563 15 H 0.005619 0.375396 0.575623 -0.041723 16 H -0.007270 0.359563 -0.041723 0.577365 Mulliken atomic charges: 1 1 C -0.330029 2 C -0.045886 3 H 0.144637 4 H 0.150902 5 H 0.114867 6 C -0.330028 7 H 0.150901 8 H 0.144637 9 C -0.330029 10 C -0.045887 11 H 0.144637 12 H 0.150902 13 H 0.114867 14 C -0.330028 15 H 0.150902 16 H 0.144637 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034490 2 C 0.068981 6 C -0.034490 9 C -0.034491 10 C 0.068980 14 C -0.034490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.0565 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= -386.0113 YYYY= -319.8150 ZZZZ= -91.2951 XXXY= 0.0001 XXXZ= 10.2051 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4066 XXZZ= -73.1117 YYZZ= -70.6275 XXYZ= 0.0000 YYXZ= 3.3161 ZZXY= 0.0000 N-N= 2.306289024403D+02 E-N=-1.003392999074D+03 KE= 2.321957727474D+02 1|1|UNPC-CHWS-272|FTS|RB3LYP|6-31G(d)|C6H10|YC5410|07-Feb-2013|0||# op t=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity||chairbern y reopt||0,1|C,-0.9526832988,1.2182996764,0.2469195214|C,-1.429359906, -0.0005041809,-0.2710917841|H,-1.3108655134,2.1447974464,-0.2015787541 |H,-0.8248305549,1.299626664,1.3249088034|H,-1.8133653921,-0.000658474 9,-1.2917854076|C,-0.9518119845,-1.2189494867,0.2469608869|H,-0.823902 7057,-1.3001478994,1.3249534273|H,-1.309333603,-2.1457180103,-0.201505 2064|C,0.9518352153,1.2189713264,-0.2469568563|C,1.4293826147,0.000525 8603,0.2710959177|H,1.3093569111,2.1457398358,0.2015090424|H,0.8239253 29,1.300169335,-1.3249494234|H,1.8133880667,0.000680089,1.2917895226|C ,0.9527053231,-1.2182777614,-0.2469154936|H,0.8248528648,-1.2996046355 ,-1.3249047386|H,1.3108876338,-2.1447757841,0.2015825422||Version=EM64 W-G09RevC.01|State=1-A|HF=-234.556983|RMSD=9.725e-009|RMSF=1.249e-005| Dipole=-0.0000023,-0.000001,-0.0000004|Quadrupole=-3.21508,1.9223137,1 .2927664,-0.0018128,1.2077231,0.0004211|PG=C01 [X(C6H10)]||@ THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 6 minutes 41.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 12:23:56 2013. 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:\homework\lab\3rd year\Computational\Mod 3\chairfrozencoorbernyreopt.chk ---------------- chairberny reopt ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9526832988,1.2182996764,0.2469195214 C,0,-1.429359906,-0.0005041809,-0.2710917841 H,0,-1.3108655134,2.1447974464,-0.2015787541 H,0,-0.8248305549,1.299626664,1.3249088034 H,0,-1.8133653921,-0.0006584749,-1.2917854076 C,0,-0.9518119845,-1.2189494867,0.2469608869 H,0,-0.8239027057,-1.3001478994,1.3249534273 H,0,-1.309333603,-2.1457180103,-0.2015052064 C,0,0.9518352153,1.2189713264,-0.2469568563 C,0,1.4293826147,0.0005258603,0.2710959177 H,0,1.3093569111,2.1457398358,0.2015090424 H,0,0.823925329,1.300169335,-1.3249494234 H,0,1.8133880667,0.000680089,1.2917895226 C,0,0.9527053231,-1.2182777614,-0.2469154936 H,0,0.8248528648,-1.2996046355,-1.3249047386 H,0,1.3108876338,-2.1447757841,0.2015825422 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.9675 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.4452 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.3736 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0905 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.4075 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.4452 calculate D2E/DX2 analytically ! ! R10 R(4,9) 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) 1.4075 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.0899 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.0886 calculate D2E/DX2 analytically ! ! R21 R(10,13) 1.0905 calculate D2E/DX2 analytically ! ! R22 R(10,14) 1.4075 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) 118.2534 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.9645 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 103.6352 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 129.4131 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 92.2714 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 112.4945 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 88.5074 calculate D2E/DX2 analytically ! ! A8 A(3,1,12) 86.7983 calculate D2E/DX2 analytically ! ! A9 A(4,1,11) 83.1889 calculate D2E/DX2 analytically ! ! A10 A(4,1,12) 124.4235 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 44.126 calculate D2E/DX2 analytically ! ! A12 A(1,2,5) 117.6354 calculate D2E/DX2 analytically ! ! A13 A(1,2,6) 119.951 calculate D2E/DX2 analytically ! ! A14 A(5,2,6) 117.6354 calculate D2E/DX2 analytically ! ! A15 A(2,6,7) 117.9645 calculate D2E/DX2 analytically ! ! A16 A(2,6,8) 118.2534 calculate D2E/DX2 analytically ! ! A17 A(2,6,14) 103.6353 calculate D2E/DX2 analytically ! ! A18 A(2,6,15) 92.2714 calculate D2E/DX2 analytically ! ! A19 A(2,6,16) 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) 83.189 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) 44.126 calculate D2E/DX2 analytically ! ! A26 A(1,9,10) 103.6352 calculate D2E/DX2 analytically ! ! A27 A(3,9,4) 44.126 calculate D2E/DX2 analytically ! ! A28 A(3,9,10) 129.4132 calculate D2E/DX2 analytically ! ! A29 A(3,9,11) 88.5075 calculate D2E/DX2 analytically ! ! A30 A(3,9,12) 83.1889 calculate D2E/DX2 analytically ! ! A31 A(4,9,10) 92.2714 calculate D2E/DX2 analytically ! ! A32 A(4,9,11) 86.7983 calculate D2E/DX2 analytically ! ! A33 A(4,9,12) 124.4236 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 118.2534 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 117.9645 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 112.4945 calculate D2E/DX2 analytically ! ! A37 A(9,10,13) 117.6354 calculate D2E/DX2 analytically ! ! A38 A(9,10,14) 119.951 calculate D2E/DX2 analytically ! ! A39 A(13,10,14) 117.6354 calculate D2E/DX2 analytically ! ! A40 A(6,14,10) 103.6352 calculate D2E/DX2 analytically ! ! A41 A(7,14,8) 44.126 calculate D2E/DX2 analytically ! ! A42 A(7,14,10) 92.2714 calculate D2E/DX2 analytically ! ! A43 A(7,14,15) 124.4236 calculate D2E/DX2 analytically ! ! A44 A(7,14,16) 86.7983 calculate D2E/DX2 analytically ! ! A45 A(8,14,10) 129.4132 calculate D2E/DX2 analytically ! ! A46 A(8,14,15) 83.1889 calculate D2E/DX2 analytically ! ! A47 A(8,14,16) 88.5074 calculate D2E/DX2 analytically ! ! A48 A(10,14,15) 117.9645 calculate D2E/DX2 analytically ! ! A49 A(10,14,16) 118.2534 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 112.4944 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 22.6226 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 177.5758 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 163.6158 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -41.431 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) -89.7714 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 65.1818 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,5) -91.1655 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,6) 63.7877 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,5) -64.9622 calculate D2E/DX2 analytically ! ! D10 D(12,1,2,6) 89.991 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,10) -54.0215 calculate D2E/DX2 analytically ! ! D12 D(1,2,6,7) 41.4311 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,8) -177.5759 calculate D2E/DX2 analytically ! ! D14 D(1,2,6,14) -65.1818 calculate D2E/DX2 analytically ! ! D15 D(1,2,6,15) -89.991 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,16) -63.7878 calculate D2E/DX2 analytically ! ! D17 D(5,2,6,7) -163.6157 calculate D2E/DX2 analytically ! ! D18 D(5,2,6,8) -22.6227 calculate D2E/DX2 analytically ! ! D19 D(5,2,6,14) 89.7714 calculate D2E/DX2 analytically ! ! D20 D(5,2,6,15) 64.9622 calculate D2E/DX2 analytically ! ! D21 D(5,2,6,16) 91.1655 calculate D2E/DX2 analytically ! ! D22 D(2,6,14,10) 54.0216 calculate D2E/DX2 analytically ! ! D23 D(1,9,10,13) -89.7714 calculate D2E/DX2 analytically ! ! D24 D(1,9,10,14) 65.1818 calculate D2E/DX2 analytically ! ! D25 D(3,9,10,13) -91.1655 calculate D2E/DX2 analytically ! ! D26 D(3,9,10,14) 63.7877 calculate D2E/DX2 analytically ! ! D27 D(4,9,10,13) -64.9622 calculate D2E/DX2 analytically ! ! D28 D(4,9,10,14) 89.991 calculate D2E/DX2 analytically ! ! D29 D(11,9,10,13) 22.6227 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,14) 177.5759 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,13) 163.6158 calculate D2E/DX2 analytically ! ! D32 D(12,9,10,14) -41.431 calculate D2E/DX2 analytically ! ! D33 D(9,10,14,6) -65.1818 calculate D2E/DX2 analytically ! ! D34 D(9,10,14,7) -89.991 calculate D2E/DX2 analytically ! ! D35 D(9,10,14,8) -63.7877 calculate D2E/DX2 analytically ! ! D36 D(9,10,14,15) 41.431 calculate D2E/DX2 analytically ! ! D37 D(9,10,14,16) -177.5758 calculate D2E/DX2 analytically ! ! D38 D(13,10,14,6) 89.7714 calculate D2E/DX2 analytically ! ! D39 D(13,10,14,7) 64.9622 calculate D2E/DX2 analytically ! ! D40 D(13,10,14,8) 91.1655 calculate D2E/DX2 analytically ! ! D41 D(13,10,14,15) -163.6158 calculate D2E/DX2 analytically ! ! D42 D(13,10,14,16) -22.6226 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952683 1.218300 0.246920 2 6 0 -1.429360 -0.000504 -0.271092 3 1 0 -1.310866 2.144797 -0.201579 4 1 0 -0.824831 1.299627 1.324909 5 1 0 -1.813365 -0.000658 -1.291785 6 6 0 -0.951812 -1.218949 0.246961 7 1 0 -0.823903 -1.300148 1.324953 8 1 0 -1.309334 -2.145718 -0.201505 9 6 0 0.951835 1.218971 -0.246957 10 6 0 1.429383 0.000526 0.271096 11 1 0 1.309357 2.145740 0.201509 12 1 0 0.823925 1.300169 -1.324949 13 1 0 1.813388 0.000680 1.291790 14 6 0 0.952705 -1.218278 -0.246915 15 1 0 0.824853 -1.299605 -1.324905 16 1 0 1.310888 -2.144776 0.201583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407494 0.000000 3 H 1.089882 2.149696 0.000000 4 H 1.088587 2.145464 1.811272 0.000000 5 H 2.143419 1.090539 2.458462 3.084644 0.000000 6 C 2.437249 1.407494 3.412463 2.742503 2.143420 7 H 2.742502 2.145463 3.799353 2.599775 3.084644 8 H 3.412462 2.149696 4.290516 3.799353 2.458463 9 C 1.967512 2.675405 2.445205 2.373564 3.197733 10 C 2.675406 2.909704 3.511450 2.807073 3.599724 11 H 2.445206 3.511451 2.651046 2.555913 4.072880 12 H 2.373565 2.807074 2.555913 3.120921 2.940843 13 H 3.197734 3.599724 4.072880 2.940843 4.452887 14 C 3.132298 2.675405 4.054144 3.459784 3.197733 15 H 3.459784 2.807073 4.205599 4.061892 2.940842 16 H 4.054144 3.511450 5.043468 4.205599 4.072879 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 3.132297 3.459784 4.054144 0.000000 10 C 2.675405 2.807074 3.511450 1.407494 0.000000 11 H 4.054144 4.205599 5.043468 1.089882 2.149696 12 H 3.459784 4.061893 4.205599 1.088587 2.145463 13 H 3.197733 2.940843 4.072879 2.143420 1.090539 14 C 1.967511 2.373565 2.445205 2.437249 1.407494 15 H 2.373564 3.120920 2.555912 2.742503 2.145463 16 H 2.445204 2.555912 2.651045 3.412463 2.149696 11 12 13 14 15 11 H 0.000000 12 H 1.811273 0.000000 13 H 2.458463 3.084644 0.000000 14 C 3.412462 2.742502 2.143419 0.000000 15 H 3.799353 2.599774 3.084644 1.088587 0.000000 16 H 4.290516 3.799352 2.458463 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 0.950349 1.218623 -0.254202 2 6 0 1.431400 -0.000003 0.260172 3 1 0 1.311616 2.145255 0.191535 4 1 0 0.814240 1.299886 -1.331185 5 1 0 1.823187 -0.000003 1.277904 6 6 0 0.950343 -1.218627 -0.254202 7 1 0 0.814235 -1.299889 -1.331185 8 1 0 1.311607 -2.145260 0.191535 9 6 0 -0.950343 1.218627 0.254202 10 6 0 -1.431400 0.000003 -0.260172 11 1 0 -1.311608 2.145260 -0.191534 12 1 0 -0.814235 1.299888 1.331185 13 1 0 -1.823187 0.000003 -1.277904 14 6 0 -0.950348 -1.218623 0.254202 15 1 0 -0.814240 -1.299886 1.331185 16 1 0 -1.311615 -2.145255 -0.191535 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148378 4.0709563 2.4592866 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 230.6289024403 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:\homework\lab\3rd year\Computational\Mod 3\chairfrozencoorbernyreopt.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 = 0.7797D-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. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.02D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26416 -0.19349 Alpha virt. eigenvalues -- -0.01123 0.06355 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52407 0.57505 0.57623 0.60942 0.62535 Alpha virt. eigenvalues -- 0.63429 0.64907 0.66891 0.74336 0.74749 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97655 1.04807 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22316 1.24485 1.37533 1.39591 Alpha virt. eigenvalues -- 1.40546 1.52918 1.56367 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74579 1.80036 1.80934 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 5.092115 0.552865 0.359563 0.375396 -0.053272 -0.047611 2 C 0.552865 4.831599 -0.028095 -0.033089 0.377857 0.552864 3 H 0.359563 -0.028095 0.577365 -0.041723 -0.007270 0.005478 4 H 0.375396 -0.033089 -0.041723 0.575623 0.005619 -0.008052 5 H -0.053272 0.377857 -0.007270 0.005619 0.616933 -0.053272 6 C -0.047611 0.552864 0.005478 -0.008052 -0.053272 5.092115 7 H -0.008052 -0.033089 -0.000122 0.004809 0.005619 0.375396 8 H 0.005478 -0.028095 -0.000204 -0.000122 -0.007270 0.359563 9 C 0.148788 -0.040064 -0.009393 -0.023418 -0.001121 -0.021659 10 C -0.040064 -0.055275 0.002173 -0.007663 -0.000547 -0.040064 11 H -0.009393 0.002173 -0.000789 -0.002091 -0.000048 0.000565 12 H -0.023418 -0.007663 -0.002091 0.002412 0.001524 -0.000150 13 H -0.001121 -0.000547 -0.000048 0.001524 0.000027 -0.001121 14 C -0.021659 -0.040064 0.000565 -0.000150 -0.001121 0.148789 15 H -0.000150 -0.007663 -0.000044 0.000066 0.001524 -0.023418 16 H 0.000565 0.002173 -0.000002 -0.000044 -0.000048 -0.009393 7 8 9 10 11 12 1 C -0.008052 0.005478 0.148788 -0.040064 -0.009393 -0.023418 2 C -0.033089 -0.028095 -0.040064 -0.055275 0.002173 -0.007663 3 H -0.000122 -0.000204 -0.009393 0.002173 -0.000789 -0.002091 4 H 0.004809 -0.000122 -0.023418 -0.007663 -0.002091 0.002412 5 H 0.005619 -0.007270 -0.001121 -0.000547 -0.000048 0.001524 6 C 0.375396 0.359563 -0.021659 -0.040064 0.000565 -0.000150 7 H 0.575623 -0.041723 -0.000150 -0.007663 -0.000044 0.000066 8 H -0.041723 0.577365 0.000565 0.002173 -0.000002 -0.000044 9 C -0.000150 0.000565 5.092115 0.552865 0.359563 0.375396 10 C -0.007663 0.002173 0.552865 4.831599 -0.028095 -0.033089 11 H -0.000044 -0.000002 0.359563 -0.028095 0.577365 -0.041723 12 H 0.000066 -0.000044 0.375396 -0.033089 -0.041723 0.575623 13 H 0.001524 -0.000048 -0.053272 0.377857 -0.007270 0.005619 14 C -0.023418 -0.009393 -0.047611 0.552864 0.005478 -0.008052 15 H 0.002412 -0.002091 -0.008052 -0.033089 -0.000122 0.004809 16 H -0.002091 -0.000789 0.005478 -0.028095 -0.000204 -0.000122 13 14 15 16 1 C -0.001121 -0.021659 -0.000150 0.000565 2 C -0.000547 -0.040064 -0.007663 0.002173 3 H -0.000048 0.000565 -0.000044 -0.000002 4 H 0.001524 -0.000150 0.000066 -0.000044 5 H 0.000027 -0.001121 0.001524 -0.000048 6 C -0.001121 0.148789 -0.023418 -0.009393 7 H 0.001524 -0.023418 0.002412 -0.002091 8 H -0.000048 -0.009393 -0.002091 -0.000789 9 C -0.053272 -0.047611 -0.008052 0.005478 10 C 0.377857 0.552864 -0.033089 -0.028095 11 H -0.007270 0.005478 -0.000122 -0.000204 12 H 0.005619 -0.008052 0.004809 -0.000122 13 H 0.616933 -0.053272 0.005619 -0.007270 14 C -0.053272 5.092115 0.375396 0.359563 15 H 0.005619 0.375396 0.575623 -0.041723 16 H -0.007270 0.359563 -0.041723 0.577365 Mulliken atomic charges: 1 1 C -0.330029 2 C -0.045886 3 H 0.144637 4 H 0.150902 5 H 0.114867 6 C -0.330029 7 H 0.150902 8 H 0.144637 9 C -0.330029 10 C -0.045886 11 H 0.144637 12 H 0.150901 13 H 0.114867 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 -0.034490 2 C 0.068981 6 C -0.034491 9 C -0.034490 10 C 0.068981 14 C -0.034490 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.126314 2 C -0.199728 3 H -0.001759 4 H -0.029317 5 H 0.009252 6 C 0.126314 7 H -0.029317 8 H -0.001759 9 C 0.126314 10 C -0.199728 11 H -0.001759 12 H -0.029317 13 H 0.009252 14 C 0.126314 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 0.095238 2 C -0.190476 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.095238 7 H 0.000000 8 H 0.000000 9 C 0.095238 10 C -0.190476 11 H 0.000000 12 H 0.000000 13 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): = 571.0565 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= -386.0113 YYYY= -319.8150 ZZZZ= -91.2951 XXXY= 0.0001 XXXZ= 10.2051 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4066 XXZZ= -73.1117 YYZZ= -70.6275 XXYZ= 0.0000 YYXZ= 3.3161 ZZXY= 0.0000 N-N= 2.306289024403D+02 E-N=-1.003392999604D+03 KE= 2.321957729576D+02 Exact polarizability: 72.864 0.000 75.898 6.017 0.000 53.231 Approx polarizability: 136.614 0.000 119.564 14.515 0.000 78.977 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.5345 0.0005 0.0007 0.0010 21.8419 27.2476 Low frequencies --- 39.6922 194.4980 267.9704 ****** 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 -- -565.5345 194.4980 267.9373 Red. masses -- 10.4777 2.1448 7.9640 Frc consts -- 1.9744 0.0478 0.3369 IR Inten -- 0.0828 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.04 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 2 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 3 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 4 1 -0.11 -0.03 0.01 0.17 0.20 0.15 0.14 -0.04 -0.04 5 1 0.00 0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 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 -0.45 -0.04 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 10 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 11 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.03 12 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 -0.14 -0.04 0.04 13 1 0.00 0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 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 387.7322 439.3668 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 0.04 -0.06 -0.06 0.19 0.17 -0.04 0.01 0.09 0.06 2 6 -0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 -0.11 3 1 -0.03 0.02 -0.18 0.14 0.14 0.06 0.07 -0.03 0.27 4 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 0.03 0.34 0.08 5 1 -0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 -0.16 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 0.04 0.06 -0.06 0.19 -0.17 -0.04 -0.01 0.09 -0.06 10 6 -0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 0.11 11 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 -0.07 -0.03 -0.27 12 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 -0.03 0.34 -0.08 13 1 -0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 0.16 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 -- 486.9915 518.3556 780.3206 Red. masses -- 1.5360 2.7520 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2472 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 -0.01 -0.03 -0.06 0.08 0.00 0.03 0.02 2 6 -0.10 0.00 -0.03 0.24 0.00 0.02 -0.11 0.00 0.05 3 1 0.00 -0.03 0.23 -0.05 0.01 -0.04 0.27 0.01 -0.16 4 1 0.20 0.26 -0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 5 1 -0.39 0.00 0.08 0.58 0.00 -0.12 0.46 0.00 -0.17 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 0.05 -0.06 -0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 10 6 -0.10 0.00 -0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 11 1 0.00 0.03 0.23 0.05 0.01 0.04 -0.27 0.01 0.16 12 1 0.20 -0.26 -0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 13 1 -0.39 0.00 0.08 -0.58 0.00 0.12 -0.46 0.00 0.17 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 -- 791.4992 828.5257 882.7239 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.4208 0.0000 30.2611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 2 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 0.04 0.00 3 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 4 1 0.11 0.04 -0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 5 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 0.16 0.00 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 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 -0.04 0.02 10 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 0.04 0.00 11 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 12 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 13 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 0.16 0.00 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 -- 940.5647 988.7930 990.0071 Red. masses -- 1.2568 1.6867 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1094 0.0000 18.9017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 -0.03 0.10 0.03 0.01 0.04 0.03 2 6 0.00 -0.03 0.00 0.09 0.00 -0.01 0.03 0.00 -0.05 3 1 0.20 -0.19 0.16 0.25 0.14 -0.27 0.20 0.07 -0.18 4 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 -0.25 -0.07 0.05 5 1 0.00 0.19 0.00 -0.33 0.00 0.16 -0.43 0.00 0.14 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 0.01 0.00 0.07 0.03 0.10 -0.03 0.01 -0.04 0.03 10 6 0.00 -0.03 0.00 -0.09 0.00 0.01 0.03 0.00 -0.05 11 1 -0.20 -0.19 -0.16 -0.25 0.14 0.27 0.20 -0.07 -0.18 12 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 -0.25 0.07 0.05 13 1 0.00 0.19 0.00 0.33 0.00 -0.16 -0.43 0.00 0.14 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 -- 1002.1491 1036.7501 1053.4065 Red. masses -- 1.0373 1.6530 1.2821 Frc consts -- 0.6138 1.0468 0.8382 IR Inten -- 0.0000 0.2444 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.03 -0.11 0.01 -0.02 -0.07 0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 3 1 -0.26 0.16 -0.07 0.33 -0.30 0.12 0.37 -0.25 0.05 4 1 0.24 -0.23 -0.03 0.08 0.04 0.01 0.19 0.01 -0.02 5 1 0.00 -0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 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 0.01 -0.01 0.02 -0.03 0.11 0.01 0.02 -0.07 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 11 1 -0.26 -0.16 -0.07 0.33 0.30 0.12 -0.37 -0.25 -0.05 12 1 0.24 0.23 -0.03 0.08 -0.04 0.01 -0.19 0.01 0.02 13 1 0.00 0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 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 -- 1056.0567 1127.1793 1127.5262 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.06 -0.02 -0.02 -0.03 0.03 -0.05 2 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.04 3 1 0.20 -0.09 0.02 -0.34 0.08 0.08 -0.07 0.04 -0.01 4 1 -0.41 0.12 0.09 -0.33 0.06 0.04 0.43 0.02 -0.12 5 1 0.00 0.16 0.00 0.00 0.03 0.00 0.26 0.00 -0.06 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 0.01 -0.01 -0.02 0.06 0.02 -0.02 0.03 0.03 0.05 10 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.04 11 1 -0.20 -0.09 -0.02 -0.34 -0.08 0.08 0.07 0.04 0.01 12 1 0.41 0.12 -0.09 -0.33 -0.06 0.04 -0.43 0.02 0.12 13 1 0.00 0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 0.06 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 -- 1160.8365 1260.0168 1271.6605 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5141 1.4972 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 2 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 3 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 4 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 5 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 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 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 10 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 11 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 12 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 13 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 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 -- 1297.1190 1301.6561 1439.5475 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7090 0.5803 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 2 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 3 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 4 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 5 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 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 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 10 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 11 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 12 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 13 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 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 -- 1472.5584 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 -0.01 0.00 0.02 -0.01 0.06 -0.04 0.01 -0.06 0.04 2 6 0.00 -0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 3 1 -0.06 0.19 -0.30 0.07 -0.15 0.32 -0.05 0.15 -0.33 4 1 0.10 0.27 0.02 -0.09 -0.32 -0.05 0.09 0.32 0.05 5 1 0.00 0.26 0.00 0.01 0.00 0.04 -0.02 0.00 -0.03 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 -0.01 0.00 0.02 -0.01 -0.06 -0.04 -0.01 -0.06 -0.04 10 6 0.00 0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 11 1 -0.06 -0.19 -0.30 0.07 0.15 0.32 0.05 0.15 0.33 12 1 0.10 -0.27 0.02 -0.09 0.32 -0.05 -0.09 0.32 -0.05 13 1 0.00 -0.26 0.00 0.01 0.00 0.04 0.02 0.00 0.03 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 1609.5412 3127.8833 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 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 -0.03 0.02 2 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 3 1 0.01 0.07 -0.29 0.03 -0.01 0.22 0.11 0.30 0.16 4 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 -0.05 0.02 -0.34 5 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 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 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 0.03 0.02 10 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 11 1 -0.01 0.07 0.29 0.03 0.01 0.22 0.11 -0.30 0.16 12 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 -0.05 -0.02 -0.34 13 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 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 -- 3128.9177 3132.0880 3132.6192 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1060 6.1111 6.1299 IR Inten -- 25.2922 52.7870 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 2 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 3 1 -0.12 -0.31 -0.16 -0.11 -0.29 -0.15 0.11 0.29 0.15 4 1 0.05 -0.01 0.30 0.05 -0.02 0.35 -0.05 0.01 -0.28 5 1 0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 -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 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 10 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 11 1 -0.12 0.31 -0.16 0.11 -0.29 0.15 -0.11 0.29 -0.15 12 1 0.05 0.01 0.30 -0.05 -0.02 -0.35 0.05 0.01 0.28 13 1 0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 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 -- 3143.6715 3144.9523 3196.4098 Red. masses -- 1.0885 1.0860 1.1149 Frc consts -- 6.3382 6.3288 6.7111 IR Inten -- 21.8234 0.0000 11.1850 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 3 1 0.01 0.03 0.02 0.03 0.07 0.04 -0.12 -0.30 -0.14 4 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 -0.05 0.03 -0.34 5 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 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 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 11 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 0.12 -0.30 0.14 12 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 0.05 0.03 0.34 13 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 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 -- 3199.7256 3200.5410 3202.7669 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7221 6.7229 6.7209 IR Inten -- 0.0000 0.0000 62.0445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.11 0.30 0.14 0.11 0.30 0.14 -0.11 -0.28 -0.13 4 1 0.05 -0.03 0.34 0.05 -0.03 0.36 -0.05 0.03 -0.35 5 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 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 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.11 0.30 -0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 12 1 -0.05 -0.03 -0.34 0.05 0.03 0.35 -0.05 -0.03 -0.35 13 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 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 -0.36 -0.05 0.03 -0.35 16 1 -0.11 -0.30 -0.14 -0.11 -0.30 -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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 399.73555 443.32119 733.84746 X 0.99990 0.00000 0.01409 Y 0.00000 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21668 0.19537 0.11803 Rotational constants (GHZ): 4.51484 4.07096 2.45929 1 imaginary frequencies ignored. Zero-point vibrational energy 372963.4 (Joules/Mol) 89.14038 (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 4523.04 4524.88 4598.92 4603.69 4604.86 4608.06 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147975 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409008 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.856 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.848 2.185 Vibration 2 0.673 1.732 1.609 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.882907D-52 -52.054085 -119.858960 Total V=0 0.193282D+14 13.286191 30.592586 Vib (Bot) 0.234004D-64 -64.630777 -148.817864 Vib (Bot) 1 0.102731D+01 0.011701 0.026943 Vib (Bot) 2 0.722050D+00 -0.141433 -0.325661 Vib (Bot) 3 0.482832D+00 -0.316204 -0.728086 Vib (Bot) 4 0.463779D+00 -0.333689 -0.768348 Vib (Bot) 5 0.393653D+00 -0.404886 -0.932284 Vib (Bot) 6 0.341363D+00 -0.466784 -1.074810 Vib (Bot) 7 0.311865D+00 -0.506033 -1.165184 Vib (V=0) 0.512270D+01 0.709499 1.633682 Vib (V=0) 1 0.164253D+01 0.215512 0.496235 Vib (V=0) 2 0.137827D+01 0.139334 0.320828 Vib (V=0) 3 0.119507D+01 0.077395 0.178208 Vib (V=0) 4 0.118198D+01 0.072609 0.167187 Vib (V=0) 5 0.113637D+01 0.055519 0.127836 Vib (V=0) 6 0.110542D+01 0.043526 0.100222 Vib (V=0) 7 0.108929D+01 0.037143 0.085524 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129091D+06 5.110895 11.768271 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000722 0.000029280 0.000011494 2 6 -0.000012279 0.000000114 -0.000037490 3 1 0.000001121 -0.000005061 -0.000000403 4 1 -0.000004337 -0.000000081 -0.000003621 5 1 0.000004253 -0.000000025 0.000008087 6 6 0.000000634 -0.000029304 0.000011698 7 1 -0.000004276 0.000000059 -0.000003785 8 1 0.000001198 0.000005056 -0.000000415 9 6 -0.000000514 0.000029111 -0.000011756 10 6 0.000012248 0.000000167 0.000037446 11 1 -0.000001207 -0.000005028 0.000000434 12 1 0.000004286 -0.000000037 0.000003847 13 1 -0.000004241 0.000000011 -0.000008071 14 6 -0.000000818 -0.000029484 -0.000011388 15 1 0.000004349 0.000000088 0.000003555 16 1 -0.000001140 0.000005134 0.000000368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037490 RMS 0.000012487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027049 RMS 0.000005395 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: R4 R13 R5 R9 R17 1 0.36277 -0.36277 0.23093 0.23093 -0.23093 R15 R16 R6 R14 R10 1 -0.23093 -0.13742 0.13742 -0.13742 0.13742 Angle between quadratic step and forces= 75.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R2 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R3 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R4 3.71806 0.00000 0.00000 0.00018 0.00018 3.71824 R5 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R6 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R7 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R8 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R9 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R10 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R11 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R12 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R13 3.71806 0.00000 0.00000 0.00018 0.00018 3.71824 R14 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R15 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R16 4.48539 0.00000 0.00000 0.00014 0.00014 4.48553 R17 4.62077 0.00000 0.00000 0.00017 0.00017 4.62094 R18 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 R19 2.05958 0.00000 0.00000 -0.00002 -0.00002 2.05956 R20 2.05713 0.00000 0.00000 -0.00001 -0.00001 2.05712 R21 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R22 2.65978 0.00003 0.00000 0.00005 0.00005 2.65983 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 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A2 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A3 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A4 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A5 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A6 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A7 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A8 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A9 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A10 2.17160 0.00000 0.00000 -0.00002 -0.00002 2.17158 A11 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A12 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A13 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A14 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 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 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A27 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A28 2.25869 0.00000 0.00000 -0.00006 -0.00006 2.25863 A29 1.54475 0.00000 0.00000 0.00003 0.00003 1.54478 A30 1.45192 0.00000 0.00000 0.00000 0.00000 1.45192 A31 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A32 1.51492 0.00000 0.00000 0.00002 0.00002 1.51494 A33 2.17160 0.00000 0.00000 -0.00003 -0.00003 2.17158 A34 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A35 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A36 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A37 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A38 2.09354 0.00000 0.00000 0.00002 0.00002 2.09356 A39 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A40 1.80878 0.00000 0.00000 -0.00004 -0.00004 1.80874 A41 0.77014 0.00000 0.00000 -0.00003 -0.00003 0.77012 A42 1.61044 0.00000 0.00000 -0.00003 -0.00003 1.61041 A43 2.17160 0.00000 0.00000 -0.00002 -0.00002 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 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D3 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 D4 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72301 D5 -1.56681 0.00000 0.00000 -0.00007 -0.00007 -1.56688 D6 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D7 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D8 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D9 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D10 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D11 -0.94285 0.00000 0.00000 -0.00001 -0.00001 -0.94287 D12 0.72311 0.00000 0.00000 -0.00010 -0.00010 0.72301 D13 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D14 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D15 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D16 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D17 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 D18 -0.39484 0.00000 0.00000 0.00009 0.00009 -0.39475 D19 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D20 1.13380 0.00000 0.00000 0.00009 0.00009 1.13390 D21 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 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 1.13764 0.00000 0.00000 0.00006 0.00006 1.13770 D25 -1.59114 0.00000 0.00000 -0.00007 -0.00007 -1.59121 D26 1.11331 0.00000 0.00000 0.00006 0.00006 1.11337 D27 -1.13380 0.00000 0.00000 -0.00009 -0.00009 -1.13390 D28 1.57064 0.00000 0.00000 0.00004 0.00004 1.57068 D29 0.39484 0.00000 0.00000 -0.00009 -0.00009 0.39475 D30 3.09928 0.00000 0.00000 0.00005 0.00005 3.09933 D31 2.85563 0.00000 0.00000 -0.00004 -0.00004 2.85559 D32 -0.72311 0.00000 0.00000 0.00009 0.00009 -0.72301 D33 -1.13764 0.00000 0.00000 -0.00006 -0.00006 -1.13770 D34 -1.57064 0.00000 0.00000 -0.00004 -0.00004 -1.57068 D35 -1.11331 0.00000 0.00000 -0.00006 -0.00006 -1.11337 D36 0.72311 0.00000 0.00000 -0.00009 -0.00009 0.72301 D37 -3.09928 0.00000 0.00000 -0.00005 -0.00005 -3.09933 D38 1.56681 0.00000 0.00000 0.00007 0.00007 1.56688 D39 1.13380 0.00000 0.00000 0.00009 0.00009 1.13390 D40 1.59114 0.00000 0.00000 0.00007 0.00007 1.59121 D41 -2.85563 0.00000 0.00000 0.00004 0.00004 -2.85559 D42 -0.39484 0.00000 0.00000 0.00009 0.00009 -0.39475 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000107 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-5.303195D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9675 -DE/DX = 0.0 ! ! R5 R(1,11) 2.4452 -DE/DX = 0.0 ! ! R6 R(1,12) 2.3736 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0905 -DE/DX = 0.0 ! ! R8 R(2,6) 1.4075 -DE/DX = 0.0 ! ! R9 R(3,9) 2.4452 -DE/DX = 0.0 ! ! R10 R(4,9) 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) 1.4075 -DE/DX = 0.0 ! ! R19 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0886 -DE/DX = 0.0 ! ! R21 R(10,13) 1.0905 -DE/DX = 0.0 ! ! R22 R(10,14) 1.4075 -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) 118.2534 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9645 -DE/DX = 0.0 ! ! A3 A(2,1,9) 103.6352 -DE/DX = 0.0 ! ! A4 A(2,1,11) 129.4131 -DE/DX = 0.0 ! ! A5 A(2,1,12) 92.2714 -DE/DX = 0.0 ! ! A6 A(3,1,4) 112.4945 -DE/DX = 0.0 ! ! A7 A(3,1,11) 88.5074 -DE/DX = 0.0 ! ! A8 A(3,1,12) 86.7983 -DE/DX = 0.0 ! ! A9 A(4,1,11) 83.1889 -DE/DX = 0.0 ! ! A10 A(4,1,12) 124.4235 -DE/DX = 0.0 ! ! A11 A(11,1,12) 44.126 -DE/DX = 0.0 ! ! A12 A(1,2,5) 117.6354 -DE/DX = 0.0 ! ! A13 A(1,2,6) 119.951 -DE/DX = 0.0 ! ! A14 A(5,2,6) 117.6354 -DE/DX = 0.0 ! ! A15 A(2,6,7) 117.9645 -DE/DX = 0.0 ! ! A16 A(2,6,8) 118.2534 -DE/DX = 0.0 ! ! A17 A(2,6,14) 103.6353 -DE/DX = 0.0 ! ! A18 A(2,6,15) 92.2714 -DE/DX = 0.0 ! ! A19 A(2,6,16) 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) 83.189 -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) 44.126 -DE/DX = 0.0 ! ! A26 A(1,9,10) 103.6352 -DE/DX = 0.0 ! ! A27 A(3,9,4) 44.126 -DE/DX = 0.0 ! ! A28 A(3,9,10) 129.4132 -DE/DX = 0.0 ! ! A29 A(3,9,11) 88.5075 -DE/DX = 0.0 ! ! A30 A(3,9,12) 83.1889 -DE/DX = 0.0 ! ! A31 A(4,9,10) 92.2714 -DE/DX = 0.0 ! ! A32 A(4,9,11) 86.7983 -DE/DX = 0.0 ! ! A33 A(4,9,12) 124.4236 -DE/DX = 0.0 ! ! A34 A(10,9,11) 118.2534 -DE/DX = 0.0 ! ! A35 A(10,9,12) 117.9645 -DE/DX = 0.0 ! ! A36 A(11,9,12) 112.4945 -DE/DX = 0.0 ! ! A37 A(9,10,13) 117.6354 -DE/DX = 0.0 ! ! A38 A(9,10,14) 119.951 -DE/DX = 0.0 ! ! A39 A(13,10,14) 117.6354 -DE/DX = 0.0 ! ! A40 A(6,14,10) 103.6352 -DE/DX = 0.0 ! ! A41 A(7,14,8) 44.126 -DE/DX = 0.0 ! ! A42 A(7,14,10) 92.2714 -DE/DX = 0.0 ! ! A43 A(7,14,15) 124.4236 -DE/DX = 0.0 ! ! A44 A(7,14,16) 86.7983 -DE/DX = 0.0 ! ! A45 A(8,14,10) 129.4132 -DE/DX = 0.0 ! ! A46 A(8,14,15) 83.1889 -DE/DX = 0.0 ! ! A47 A(8,14,16) 88.5074 -DE/DX = 0.0 ! ! A48 A(10,14,15) 117.9645 -DE/DX = 0.0 ! ! A49 A(10,14,16) 118.2534 -DE/DX = 0.0 ! ! A50 A(15,14,16) 112.4944 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 22.6226 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 177.5758 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 163.6158 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -41.431 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -89.7714 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 65.1818 -DE/DX = 0.0 ! ! D7 D(11,1,2,5) -91.1655 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) 63.7877 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) -64.9622 -DE/DX = 0.0 ! ! D10 D(12,1,2,6) 89.991 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) -54.0215 -DE/DX = 0.0 ! ! D12 D(1,2,6,7) 41.4311 -DE/DX = 0.0 ! ! D13 D(1,2,6,8) -177.5759 -DE/DX = 0.0 ! ! D14 D(1,2,6,14) -65.1818 -DE/DX = 0.0 ! ! D15 D(1,2,6,15) -89.991 -DE/DX = 0.0 ! ! D16 D(1,2,6,16) -63.7878 -DE/DX = 0.0 ! ! D17 D(5,2,6,7) -163.6157 -DE/DX = 0.0 ! ! D18 D(5,2,6,8) -22.6227 -DE/DX = 0.0 ! ! D19 D(5,2,6,14) 89.7714 -DE/DX = 0.0 ! ! D20 D(5,2,6,15) 64.9622 -DE/DX = 0.0 ! ! D21 D(5,2,6,16) 91.1655 -DE/DX = 0.0 ! ! D22 D(2,6,14,10) 54.0216 -DE/DX = 0.0 ! ! D23 D(1,9,10,13) -89.7714 -DE/DX = 0.0 ! ! D24 D(1,9,10,14) 65.1818 -DE/DX = 0.0 ! ! D25 D(3,9,10,13) -91.1655 -DE/DX = 0.0 ! ! D26 D(3,9,10,14) 63.7877 -DE/DX = 0.0 ! ! D27 D(4,9,10,13) -64.9622 -DE/DX = 0.0 ! ! D28 D(4,9,10,14) 89.991 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) 22.6227 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) 177.5759 -DE/DX = 0.0 ! ! D31 D(12,9,10,13) 163.6158 -DE/DX = 0.0 ! ! D32 D(12,9,10,14) -41.431 -DE/DX = 0.0 ! ! D33 D(9,10,14,6) -65.1818 -DE/DX = 0.0 ! ! D34 D(9,10,14,7) -89.991 -DE/DX = 0.0 ! ! D35 D(9,10,14,8) -63.7877 -DE/DX = 0.0 ! ! D36 D(9,10,14,15) 41.431 -DE/DX = 0.0 ! ! D37 D(9,10,14,16) -177.5758 -DE/DX = 0.0 ! ! D38 D(13,10,14,6) 89.7714 -DE/DX = 0.0 ! ! D39 D(13,10,14,7) 64.9622 -DE/DX = 0.0 ! ! D40 D(13,10,14,8) 91.1655 -DE/DX = 0.0 ! ! D41 D(13,10,14,15) -163.6158 -DE/DX = 0.0 ! ! D42 D(13,10,14,16) -22.6226 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-272|Freq|RB3LYP|6-31G(d)|C6H10|YC5410|07-Feb-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq||cha irberny reopt||0,1|C,-0.9526832988,1.2182996764,0.2469195214|C,-1.4293 59906,-0.0005041809,-0.2710917841|H,-1.3108655134,2.1447974464,-0.2015 787541|H,-0.8248305549,1.299626664,1.3249088034|H,-1.8133653921,-0.000 6584749,-1.2917854076|C,-0.9518119845,-1.2189494867,0.2469608869|H,-0. 8239027057,-1.3001478994,1.3249534273|H,-1.309333603,-2.1457180103,-0. 2015052064|C,0.9518352153,1.2189713264,-0.2469568563|C,1.4293826147,0. 0005258603,0.2710959177|H,1.3093569111,2.1457398358,0.2015090424|H,0.8 23925329,1.300169335,-1.3249494234|H,1.8133880667,0.000680089,1.291789 5226|C,0.9527053231,-1.2182777614,-0.2469154936|H,0.8248528648,-1.2996 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MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 4 minutes 51.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 12:28:47 2013.