Entering Link 1 = C:\G09W\l1.exe PID= 3056. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 15-Feb-2010 ****************************************** %chk=C:\Documents and Settings\jw1707\My Documents\Year3labs.3\chairboat\goodQST 2.chk ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- SuccesfulQSTboat ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.96248 -0.40672 1.56398 C -1.45861 -1.60467 1.77184 C -0.42446 -1.64809 0.67386 C -0.765 -2.73604 -0.38063 C -2.03365 -3.4702 -0.02225 C -2.80343 -3.09818 -1.02287 H -1.59405 0.23571 0.78524 H -2.76175 -0.01612 2.16461 H -1.52787 -2.49142 2.37902 H -0.36076 -0.68116 0.18632 H 0.55176 -1.87194 1.09254 H -0.86787 -2.27273 -1.35606 H 0.06519 -3.43355 -0.43207 H -1.99583 -4.04442 0.88804 H -2.44432 -2.45509 -1.80541 H -3.82335 -3.42266 -1.10422 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.37877 -3.58175 0.72467 C 0.65221 -3.62114 -0.37644 C 1.45887 -4.63345 -0.61457 C 2.34467 -1.80353 2.1283 C 1.23362 -1.76366 1.4239 C -0.03823 -2.4938 1.77916 H -0.4382 -4.54931 1.21149 H -1.35688 -3.36035 0.30913 H 0.71707 -2.73363 -0.98299 H 1.42383 -5.53534 -0.03126 H 2.18579 -4.60527 -1.40384 H 2.4164 -2.36432 3.04223 H 3.22807 -1.27543 1.82358 H 1.20019 -1.1902 0.51297 H 0.06037 -2.95649 2.75532 H -0.86654 -1.79383 1.82746 Iteration 1 RMS(Cart)= 0.17870533 RMS(Int)= 0.32762875 Iteration 2 RMS(Cart)= 0.09025565 RMS(Int)= 0.26102289 Iteration 3 RMS(Cart)= 0.05846958 RMS(Int)= 0.20257948 Iteration 4 RMS(Cart)= 0.06869540 RMS(Int)= 0.15219818 Iteration 5 RMS(Cart)= 0.06058776 RMS(Int)= 0.10879775 Iteration 6 RMS(Cart)= 0.05072843 RMS(Int)= 0.07427502 Iteration 7 RMS(Cart)= 0.04246944 RMS(Int)= 0.04960202 Iteration 8 RMS(Cart)= 0.03062608 RMS(Int)= 0.03752988 Iteration 9 RMS(Cart)= 0.01961921 RMS(Int)= 0.03474727 Iteration 10 RMS(Cart)= 0.00116004 RMS(Int)= 0.03474483 Iteration 11 RMS(Cart)= 0.00002296 RMS(Int)= 0.03474482 Iteration 12 RMS(Cart)= 0.00000241 RMS(Int)= 0.03474482 Iteration 13 RMS(Cart)= 0.00000005 RMS(Int)= 0.03474482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.411 1.3161 1.5089 estimate D2E/DX2 ! ! R2 R(1,7) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R3 R(1,8) 1.0795 1.0734 1.0855 estimate D2E/DX2 ! ! R4 R(2,3) 1.4147 1.5089 1.3161 estimate D2E/DX2 ! ! R5 R(2,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 2.7735 1.5529 4.0394 estimate D2E/DX2 ! ! R7 R(3,10) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R8 R(3,11) 1.0795 1.0855 1.0734 estimate D2E/DX2 ! ! R9 R(4,5) 1.4143 1.5089 1.3161 estimate D2E/DX2 ! ! R10 R(4,12) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R11 R(4,13) 1.0795 1.0855 1.0734 estimate D2E/DX2 ! ! R12 R(5,6) 1.4111 1.3161 1.5089 estimate D2E/DX2 ! ! R13 R(5,14) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R14 R(6,15) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R15 R(6,16) 1.0795 1.0734 1.0855 estimate D2E/DX2 ! ! R16 R(1,6) 2.7124 3.8266 1.5529 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.4418 121.8242 109.9767 estimate D2E/DX2 ! ! A2 A(2,1,8) 117.709 121.865 109.9751 estimate D2E/DX2 ! ! A3 A(7,1,8) 113.3899 116.3106 107.7192 estimate D2E/DX2 ! ! A4 A(1,2,3) 112.6116 100.0 124.811 estimate D2E/DX2 ! ! A5 A(1,2,9) 129.8233 144.4778 115.5082 estimate D2E/DX2 ! ! A6 A(3,2,9) 117.5567 115.5082 119.6731 estimate D2E/DX2 ! ! A7 A(2,3,4) 85.0799 111.3439 58.1755 estimate D2E/DX2 ! ! A8 A(2,3,10) 119.759 109.9767 121.8242 estimate D2E/DX2 ! ! A9 A(2,3,11) 118.6061 109.9751 121.865 estimate D2E/DX2 ! ! A10 A(4,3,10) 102.7734 109.4005 103.093 estimate D2E/DX2 ! ! A11 A(4,3,11) 110.4713 108.3388 109.4141 estimate D2E/DX2 ! ! A12 A(10,3,11) 113.8661 107.7192 116.3106 estimate D2E/DX2 ! ! A13 A(3,4,5) 85.0267 111.3439 58.1755 estimate D2E/DX2 ! ! A14 A(3,4,12) 102.8086 109.4005 103.093 estimate D2E/DX2 ! ! A15 A(3,4,13) 110.4691 108.3388 109.4141 estimate D2E/DX2 ! ! A16 A(5,4,12) 119.7393 109.9767 121.8242 estimate D2E/DX2 ! ! A17 A(5,4,13) 118.6448 109.9751 121.865 estimate D2E/DX2 ! ! A18 A(12,4,13) 113.8576 107.7192 116.3106 estimate D2E/DX2 ! ! A19 A(4,5,6) 112.5756 100.0 124.811 estimate D2E/DX2 ! ! A20 A(4,5,14) 117.5745 115.5082 119.6731 estimate D2E/DX2 ! ! A21 A(6,5,14) 129.8414 144.4778 115.5082 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.4774 121.8242 109.9767 estimate D2E/DX2 ! ! A23 A(5,6,16) 117.6715 121.865 109.9751 estimate D2E/DX2 ! ! A24 A(15,6,16) 113.3865 116.3106 107.7192 estimate D2E/DX2 ! ! A25 A(2,1,6) 86.1817 63.3013 111.3439 estimate D2E/DX2 ! ! A26 A(6,1,7) 101.1022 90.3405 109.4005 estimate D2E/DX2 ! ! A27 A(6,1,8) 110.7423 118.0721 108.3388 estimate D2E/DX2 ! ! A28 A(1,6,5) 86.3864 63.6612 111.3439 estimate D2E/DX2 ! ! A29 A(1,6,15) 100.8359 89.881 109.4005 estimate D2E/DX2 ! ! A30 A(1,6,16) 110.8239 118.2079 108.3388 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -3.6527 -1.0827 -6.7345 estimate D2E/DX2 ! ! D2 D(7,1,2,9) 177.4429 -179.4908 174.2903 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -151.5069 179.1166 -125.2042 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 29.5886 0.7085 55.8206 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -96.0994 -114.699 -84.8241 estimate D2E/DX2 ! ! D6 D(1,2,3,10) 5.8124 6.7345 1.0827 estimate D2E/DX2 ! ! D7 D(1,2,3,11) 153.2363 125.2042 -179.1166 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 82.9515 64.2762 94.1114 estimate D2E/DX2 ! ! D9 D(9,2,3,10) -175.1367 -174.2903 -179.9818 estimate D2E/DX2 ! ! D10 D(9,2,3,11) -27.7128 -55.8206 -0.1811 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -0.2184 -0.49 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,12) 119.1782 121.2786 119.527 estimate D2E/DX2 ! ! D13 D(2,3,4,13) -118.9781 -121.5489 -116.1075 estimate D2E/DX2 ! ! D14 D(10,3,4,5) -119.6454 -122.2586 -119.527 estimate D2E/DX2 ! ! D15 D(10,3,4,12) -0.2488 -0.49 0.0 estimate D2E/DX2 ! ! D16 D(10,3,4,13) 121.5948 116.6825 124.3655 estimate D2E/DX2 ! ! D17 D(11,3,4,5) 118.5202 120.5689 116.1075 estimate D2E/DX2 ! ! D18 D(11,3,4,12) -122.0832 -117.6625 -124.3655 estimate D2E/DX2 ! ! D19 D(11,3,4,13) -0.2396 -0.49 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 96.1246 114.699 84.8241 estimate D2E/DX2 ! ! D21 D(3,4,5,14) -82.9207 -64.2762 -94.1114 estimate D2E/DX2 ! ! D22 D(12,4,5,6) -5.797 -6.7345 -1.0827 estimate D2E/DX2 ! ! D23 D(12,4,5,14) 175.1577 174.2903 179.9818 estimate D2E/DX2 ! ! D24 D(13,4,5,6) -153.2384 -125.2042 179.1166 estimate D2E/DX2 ! ! D25 D(13,4,5,14) 27.7162 55.8206 0.1811 estimate D2E/DX2 ! ! D26 D(4,5,6,15) 3.6745 1.0827 6.7345 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 151.5165 -179.1166 125.2042 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -177.4276 179.4908 -174.2903 estimate D2E/DX2 ! ! D29 D(14,5,6,16) -29.5856 -0.7085 -55.8206 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 97.0314 71.202 114.699 estimate D2E/DX2 ! ! D31 D(6,1,2,9) -81.873 -107.2061 -64.2762 estimate D2E/DX2 ! ! D32 D(2,1,6,5) -0.1714 -0.3371 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,15) -121.5448 -126.4535 -121.7686 estimate D2E/DX2 ! ! D34 D(2,1,6,16) 118.1117 113.4235 121.0589 estimate D2E/DX2 ! ! D35 D(7,1,6,5) 121.1385 125.6262 121.7686 estimate D2E/DX2 ! ! D36 D(7,1,6,15) -0.2349 -0.4902 0.0 estimate D2E/DX2 ! ! D37 D(7,1,6,16) -120.5784 -120.6132 -117.1725 estimate D2E/DX2 ! ! D38 D(8,1,6,5) -118.4031 -114.0085 -121.0589 estimate D2E/DX2 ! ! D39 D(8,1,6,15) 120.2235 119.8751 117.1725 estimate D2E/DX2 ! ! D40 D(8,1,6,16) -0.1201 -0.2479 0.0 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -96.8239 -70.8596 -114.699 estimate D2E/DX2 ! ! D42 D(14,5,6,1) 82.074 107.5485 64.2762 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 -2.330095 -0.700451 1.165180 2 6 0 -1.339362 -1.590923 1.630359 3 6 0 -0.059125 -1.305228 1.100478 4 6 0 -0.667119 -3.249453 -0.781665 5 6 0 -1.891233 -3.367817 -0.083300 6 6 0 -2.925225 -2.607347 -0.669721 7 1 0 -2.082417 0.133425 0.525592 8 1 0 -3.176404 -0.510972 1.807900 9 1 0 -1.426826 -2.434076 2.294606 10 1 0 0.085497 -0.423347 0.494559 11 1 0 0.811761 -1.591005 1.670669 12 1 0 -0.631758 -2.701816 -1.711509 13 1 0 0.040741 -4.062557 -0.726659 14 1 0 -1.904798 -3.987372 0.797465 15 1 0 -2.771678 -2.060458 -1.587927 16 1 0 -3.938429 -2.957868 -0.544093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410988 0.000000 3 C 2.351010 1.414709 0.000000 4 C 3.612908 3.003413 2.773469 0.000000 5 C 2.977607 2.529534 3.002036 1.414277 0.000000 6 C 2.712433 2.972953 3.611599 2.350292 1.411150 7 H 1.079707 2.178536 2.548318 3.893051 3.558932 8 H 1.079458 2.138350 3.293739 4.527873 3.659217 9 H 2.257644 1.076931 2.137953 3.271917 2.596533 10 H 2.522222 2.164139 1.079707 3.190933 3.593227 11 H 3.304523 2.151501 1.079458 3.309302 3.679626 12 H 3.894246 3.592056 3.191495 1.079707 2.163538 13 H 4.528098 3.683638 3.309269 1.079458 2.151534 14 H 3.334658 2.599307 3.269896 2.137762 1.076931 15 H 3.102291 3.553780 3.893049 2.548124 2.179053 16 H 3.256422 3.654029 4.526017 3.292860 2.138083 6 7 8 9 10 6 C 0.000000 7 H 3.106595 0.000000 8 H 3.255225 1.804541 0.000000 9 H 3.326028 3.186106 2.645040 0.000000 10 H 3.897416 2.238483 3.517462 3.093593 0.000000 11 H 4.524980 3.558248 4.134098 2.472112 1.809453 12 H 2.520761 3.891994 4.864284 4.093016 3.251555 13 H 3.304214 4.866435 5.421048 3.732793 3.838909 14 H 2.257958 4.133574 3.837098 2.209665 4.093324 15 H 1.079707 3.123326 3.754510 4.125807 3.896194 16 H 1.079458 3.760997 3.478484 3.826320 4.867707 11 12 13 14 15 11 H 0.000000 12 H 3.841455 0.000000 13 H 3.528487 1.809365 0.000000 14 H 3.726225 3.093257 2.472596 0.000000 15 H 4.866196 2.237380 3.558073 3.186624 0.000000 16 H 5.416437 3.516034 4.133698 2.644865 1.804506 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358419 1.179951 -0.219810 2 6 0 1.264116 -0.002214 0.544702 3 6 0 1.385092 -1.170789 -0.243461 4 6 0 -1.388370 -1.166846 -0.248040 5 6 0 -1.265418 -0.002081 0.544666 6 6 0 -1.354010 1.182981 -0.216335 7 1 0 1.564937 1.150606 -1.279176 8 1 0 1.742337 2.063434 0.267318 9 1 0 1.102734 -0.128822 1.601918 10 1 0 1.625662 -1.087012 -1.292686 11 1 0 1.760576 -2.070356 0.220242 12 1 0 -1.625876 -1.077845 -1.297534 13 1 0 -1.767897 -2.067281 0.210660 14 1 0 -1.106927 -0.132965 1.601799 15 1 0 -1.558378 1.158415 -1.276239 16 1 0 -1.736141 2.065819 0.273361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5787668 2.8789096 2.0852916 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1371728452 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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) 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=4687201. SCF Done: E(RHF) = -231.504260505 A.U. after 13 cycles Convg = 0.6928D-08 -V/T = 2.0037 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17688 -11.17593 -11.17569 -11.17515 -11.17113 Alpha occ. eigenvalues -- -11.17042 -1.07355 -1.04444 -0.89980 -0.87873 Alpha occ. eigenvalues -- -0.77435 -0.74414 -0.64754 -0.63121 -0.58728 Alpha occ. eigenvalues -- -0.57380 -0.53377 -0.51094 -0.50654 -0.49252 Alpha occ. eigenvalues -- -0.45913 -0.31119 -0.23024 Alpha virt. eigenvalues -- 0.07523 0.14935 0.26749 0.27931 0.29103 Alpha virt. eigenvalues -- 0.32157 0.33246 0.33577 0.35366 0.36088 Alpha virt. eigenvalues -- 0.38519 0.40318 0.42520 0.50060 0.54970 Alpha virt. eigenvalues -- 0.55269 0.59451 0.85351 0.86746 0.98046 Alpha virt. eigenvalues -- 0.98381 1.00140 1.00284 1.01281 1.02203 Alpha virt. eigenvalues -- 1.03996 1.08047 1.12395 1.13156 1.15294 Alpha virt. eigenvalues -- 1.23626 1.24304 1.25124 1.27911 1.31444 Alpha virt. eigenvalues -- 1.35389 1.35437 1.36890 1.37064 1.38483 Alpha virt. eigenvalues -- 1.43074 1.44651 1.47411 1.61165 1.64666 Alpha virt. eigenvalues -- 1.76085 1.80301 1.92711 1.94790 2.29599 Alpha virt. eigenvalues -- 2.65530 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.259783 0.433344 -0.132105 -0.004554 -0.017168 0.073482 2 C 0.433344 5.367490 0.433567 -0.014509 -0.112479 -0.017288 3 C -0.132105 0.433567 5.289136 0.061166 -0.014581 -0.004599 4 C -0.004554 -0.014509 0.061166 5.288348 0.433477 -0.132327 5 C -0.017168 -0.112479 -0.014581 0.433477 5.368330 0.433244 6 C 0.073482 -0.017288 -0.004599 -0.132327 0.433244 5.260326 7 H 0.398464 -0.047509 -0.002900 0.000133 0.000294 -0.001384 8 H 0.384584 -0.051877 0.003998 -0.000011 -0.000013 -0.000144 9 H -0.020054 0.400632 -0.039479 0.000434 -0.001637 -0.000155 10 H -0.001363 -0.050338 0.396258 -0.000673 0.000255 0.000084 11 H 0.003642 -0.048592 0.384839 -0.000020 0.000009 -0.000014 12 H 0.000085 0.000255 -0.000676 0.396273 -0.050397 -0.001378 13 H -0.000014 0.000010 -0.000019 0.384805 -0.048534 0.003643 14 H -0.000145 -0.001646 0.000438 -0.039470 0.400654 -0.020022 15 H -0.001398 0.000291 0.000132 -0.002915 -0.047440 0.398505 16 H -0.000143 -0.000013 -0.000011 0.004014 -0.051968 0.384603 7 8 9 10 11 12 1 C 0.398464 0.384584 -0.020054 -0.001363 0.003642 0.000085 2 C -0.047509 -0.051877 0.400632 -0.050338 -0.048592 0.000255 3 C -0.002900 0.003998 -0.039479 0.396258 0.384839 -0.000676 4 C 0.000133 -0.000011 0.000434 -0.000673 -0.000020 0.396273 5 C 0.000294 -0.000013 -0.001637 0.000255 0.000009 -0.050397 6 C -0.001384 -0.000144 -0.000155 0.000084 -0.000014 -0.001378 7 H 0.468486 -0.028703 0.001188 0.001518 0.000136 0.000002 8 H -0.028703 0.492963 -0.001506 0.000105 -0.000099 0.000000 9 H 0.001188 -0.001506 0.427494 0.001680 -0.001262 0.000006 10 H 0.001518 0.000105 0.001680 0.478713 -0.028042 0.000062 11 H 0.000136 -0.000099 -0.001262 -0.028042 0.490647 -0.000012 12 H 0.000002 0.000000 0.000006 0.000062 -0.000012 0.478622 13 H 0.000000 0.000000 0.000005 -0.000012 0.000020 -0.028039 14 H 0.000009 0.000005 0.001275 0.000006 0.000005 0.001681 15 H 0.000112 -0.000016 0.000009 0.000002 0.000000 0.001514 16 H -0.000015 0.000022 0.000005 0.000000 0.000000 0.000106 13 14 15 16 1 C -0.000014 -0.000145 -0.001398 -0.000143 2 C 0.000010 -0.001646 0.000291 -0.000013 3 C -0.000019 0.000438 0.000132 -0.000011 4 C 0.384805 -0.039470 -0.002915 0.004014 5 C -0.048534 0.400654 -0.047440 -0.051968 6 C 0.003643 -0.020022 0.398505 0.384603 7 H 0.000000 0.000009 0.000112 -0.000015 8 H 0.000000 0.000005 -0.000016 0.000022 9 H 0.000005 0.001275 0.000009 0.000005 10 H -0.000012 0.000006 0.000002 0.000000 11 H 0.000020 0.000005 0.000000 0.000000 12 H -0.028039 0.001681 0.001514 0.000106 13 H 0.490450 -0.001261 0.000136 -0.000099 14 H -0.001261 0.427375 0.001185 -0.001509 15 H 0.000136 0.001185 0.468368 -0.028704 16 H -0.000099 -0.001509 -0.028704 0.493131 Mulliken atomic charges: 1 1 C -0.376440 2 C -0.291338 3 C -0.375164 4 C -0.374172 5 C -0.292045 6 C -0.376575 7 H 0.210170 8 H 0.200691 9 H 0.231365 10 H 0.201744 11 H 0.198744 12 H 0.201897 13 H 0.198909 14 H 0.231419 15 H 0.210217 16 H 0.200580 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034422 2 C -0.059973 3 C 0.025323 4 C 0.026633 5 C -0.060626 6 C 0.034221 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 661.4400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0033 Y= -0.0269 Z= 0.2681 Tot= 0.2695 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5805 YY= -38.9044 ZZ= -35.2101 XY= 0.0158 XZ= -0.0054 YZ= -0.6266 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3488 YY= -0.6727 ZZ= 3.0215 XY= 0.0158 XZ= -0.0054 YZ= -0.6266 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.0153 ZZZ= 0.4413 XYY= -0.0102 XXY= 0.0360 XXZ= -3.7302 XZZ= -0.0065 YZZ= -0.2464 YYZ= 1.4884 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -536.8387 YYYY= -308.2246 ZZZZ= -98.4185 XXXY= 0.1988 XXXZ= -0.0547 YYYX= 0.0134 YYYZ= -1.0513 ZZZX= -0.0204 ZZZY= -2.3992 XXYY= -116.2834 XXZZ= -93.6508 YYZZ= -69.8960 XXYZ= -0.5626 YYXZ= 0.0081 ZZXY= -0.0124 N-N= 2.181371728452D+02 E-N=-9.740391664634D+02 KE= 2.306450825254D+02 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 -0.007598382 -0.036045345 0.026514804 2 6 0.046437507 0.079084431 -0.033931667 3 6 -0.021232603 -0.019708769 0.025366002 4 6 -0.020295623 -0.018045022 0.027046518 5 6 0.027255266 0.019493186 -0.091728761 6 6 -0.003649994 -0.023424106 0.038556090 7 1 0.004228537 -0.009890403 0.000872036 8 1 -0.008733981 -0.010198901 -0.012126319 9 1 -0.011370222 0.012357618 0.002015722 10 1 -0.003685568 -0.007759385 -0.001378346 11 1 0.000334922 -0.013064828 -0.012315898 12 1 -0.000458774 0.002326129 0.008387430 13 1 0.007976338 0.011405286 0.011369103 14 1 -0.014691897 0.001756180 -0.008163709 15 1 0.006676654 -0.002383341 0.008186265 16 1 -0.001192182 0.014097269 0.011330730 ------------------------------------------------------------------- Cartesian Forces: Max 0.091728761 RMS 0.024331852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055041638 RMS 0.014530523 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. LST/QST climbing along tangent vector Eigenvalues --- 0.00617 0.01801 0.01923 0.01925 0.02530 Eigenvalues --- 0.03866 0.04039 0.04399 0.04437 0.05380 Eigenvalues --- 0.05452 0.05668 0.05688 0.06241 0.06914 Eigenvalues --- 0.07127 0.07637 0.07775 0.08189 0.08338 Eigenvalues --- 0.08348 0.10774 0.11419 0.12636 0.15841 Eigenvalues --- 0.15922 0.16010 0.21818 0.36029 0.36030 Eigenvalues --- 0.36030 0.36030 0.36059 0.36060 0.36060 Eigenvalues --- 0.36060 0.36368 0.36368 0.40089 0.41119 Eigenvalues --- 0.42978 0.436961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D36 D15 D39 D37 D18 1 0.23061 0.22774 0.22426 0.22407 0.22139 D16 D40 D19 D35 D33 1 0.22112 0.21772 0.21477 0.21322 0.21304 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04884 0.04884 0.01369 0.04399 2 R2 0.00253 0.00253 0.00002 0.01801 3 R3 0.00305 0.00305 -0.00148 0.01923 4 R4 -0.04907 -0.04907 0.00314 0.01925 5 R5 0.00000 0.00000 -0.00276 0.02530 6 R6 0.63099 0.63099 0.00014 0.03866 7 R7 -0.00253 -0.00253 -0.01395 0.04039 8 R8 -0.00305 -0.00305 -0.00002 0.00617 9 R9 -0.04893 -0.04893 0.00001 0.04437 10 R10 -0.00253 -0.00253 -0.00364 0.05380 11 R11 -0.00305 -0.00305 0.00031 0.05452 12 R12 0.04883 0.04883 0.01436 0.05668 13 R13 0.00000 0.00000 0.00452 0.05688 14 R14 0.00253 0.00253 0.00286 0.06241 15 R15 0.00305 0.00305 0.00003 0.06914 16 R16 -0.57766 -0.57766 -0.00017 0.07127 17 A1 -0.02889 -0.02889 0.00005 0.07637 18 A2 -0.02381 -0.02381 0.00088 0.07775 19 A3 -0.01759 -0.01759 0.01493 0.08189 20 A4 0.05706 0.05706 -0.00059 0.08338 21 A5 -0.06671 -0.06671 -0.00200 0.08348 22 A6 0.00965 0.00965 0.00001 0.10774 23 A7 -0.12075 -0.12075 -0.01224 0.11419 24 A8 0.02328 0.02328 -0.00003 0.12636 25 A9 0.02934 0.02934 0.00024 0.15841 26 A10 -0.00744 -0.00744 -0.01448 0.15922 27 A11 -0.00318 -0.00318 0.00002 0.16010 28 A12 0.01899 0.01899 0.04878 0.21818 29 A13 -0.12057 -0.12057 0.00063 0.36029 30 A14 -0.00756 -0.00756 -0.00385 0.36030 31 A15 -0.00316 -0.00316 -0.00375 0.36030 32 A16 0.02328 0.02328 -0.00388 0.36030 33 A17 0.02924 0.02924 -0.00026 0.36059 34 A18 0.01901 0.01901 -0.00169 0.36060 35 A19 0.05700 0.05700 -0.00055 0.36060 36 A20 0.00968 0.00968 -0.00171 0.36060 37 A21 -0.06668 -0.06668 -0.00375 0.36368 38 A22 -0.02894 -0.02894 -0.00375 0.36368 39 A23 -0.02379 -0.02379 -0.00023 0.40089 40 A24 -0.01758 -0.01758 -0.00019 0.41119 41 A25 0.10957 0.10957 -0.01440 0.42978 42 A26 0.03643 0.03643 -0.02970 0.43696 43 A27 -0.01745 -0.01745 0.000001000.00000 44 A28 0.10869 0.10869 0.000001000.00000 45 A29 0.03755 0.03755 0.000001000.00000 46 A30 -0.01780 -0.01780 0.000001000.00000 47 D1 -0.01718 -0.01718 0.000001000.00000 48 D2 -0.01777 -0.01777 0.000001000.00000 49 D3 0.12688 0.12688 0.000001000.00000 50 D4 0.12629 0.12629 0.000001000.00000 51 D5 0.05994 0.05994 0.000001000.00000 52 D6 -0.01624 -0.01624 0.000001000.00000 53 D7 0.12670 0.12670 0.000001000.00000 54 D8 0.05945 0.05945 0.000001000.00000 55 D9 -0.01673 -0.01673 0.000001000.00000 56 D10 0.12621 0.12621 0.000001000.00000 57 D11 0.00113 0.00113 0.000001000.00000 58 D12 -0.00075 -0.00075 0.000001000.00000 59 D13 0.01568 0.01568 0.000001000.00000 60 D14 0.00303 0.00303 0.000001000.00000 61 D15 0.00115 0.00115 0.000001000.00000 62 D16 0.01758 0.01758 0.000001000.00000 63 D17 -0.01345 -0.01345 0.000001000.00000 64 D18 -0.01533 -0.01533 0.000001000.00000 65 D19 0.00110 0.00110 0.000001000.00000 66 D20 -0.05996 -0.05996 0.000001000.00000 67 D21 -0.05949 -0.05949 0.000001000.00000 68 D22 0.01619 0.01619 0.000001000.00000 69 D23 0.01667 0.01667 0.000001000.00000 70 D24 -0.12670 -0.12670 0.000001000.00000 71 D25 -0.12623 -0.12623 0.000001000.00000 72 D26 0.01714 0.01714 0.000001000.00000 73 D27 -0.12692 -0.12692 0.000001000.00000 74 D28 0.01776 0.01776 0.000001000.00000 75 D29 -0.12629 -0.12629 0.000001000.00000 76 D30 0.09098 0.09098 0.000001000.00000 77 D31 0.09039 0.09039 0.000001000.00000 78 D32 0.00068 0.00068 0.000001000.00000 79 D33 0.00839 0.00839 0.000001000.00000 80 D34 0.01591 0.01591 0.000001000.00000 81 D35 -0.00657 -0.00657 0.000001000.00000 82 D36 0.00114 0.00114 0.000001000.00000 83 D37 0.00867 0.00867 0.000001000.00000 84 D38 -0.01463 -0.01463 0.000001000.00000 85 D39 -0.00692 -0.00692 0.000001000.00000 86 D40 0.00060 0.00060 0.000001000.00000 87 D41 -0.09191 -0.09191 0.000001000.00000 88 D42 -0.09129 -0.09129 0.000001000.00000 RFO step: Lambda0=4.789768834D-02 Lambda=-2.34182546D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.085 Iteration 1 RMS(Cart)= 0.03363563 RMS(Int)= 0.00050305 Iteration 2 RMS(Cart)= 0.00075552 RMS(Int)= 0.00015298 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00015298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66638 -0.03154 0.00000 -0.01748 -0.01746 2.64892 R2 2.04035 -0.00719 0.00000 -0.00155 -0.00155 2.03880 R3 2.03988 -0.00216 0.00000 -0.00115 -0.00115 2.03873 R4 2.67341 -0.03464 0.00000 0.01140 0.01140 2.68481 R5 2.03510 -0.00751 0.00000 -0.00083 -0.00083 2.03428 R6 5.24110 -0.00148 0.00000 -0.19223 -0.19210 5.04900 R7 2.04035 -0.00606 0.00000 0.00008 0.00008 2.04043 R8 2.03988 -0.00278 0.00000 0.00060 0.00060 2.04048 R9 2.67260 -0.03444 0.00000 0.01139 0.01139 2.68398 R10 2.04035 -0.00606 0.00000 0.00008 0.00008 2.04043 R11 2.03988 -0.00278 0.00000 0.00060 0.00060 2.04048 R12 2.66669 -0.03144 0.00000 -0.01747 -0.01746 2.64923 R13 2.03510 -0.00750 0.00000 -0.00082 -0.00082 2.03428 R14 2.04035 -0.00722 0.00000 -0.00156 -0.00156 2.03879 R15 2.03988 -0.00214 0.00000 -0.00115 -0.00115 2.03873 R16 5.12576 -0.00592 0.00000 0.16958 0.16945 5.29520 A1 2.11956 -0.00685 0.00000 0.00640 0.00585 2.12541 A2 2.05441 0.00364 0.00000 0.00937 0.00910 2.06351 A3 1.97903 0.00634 0.00000 0.00662 0.00642 1.98545 A4 1.96544 0.05503 0.00000 -0.00786 -0.00786 1.95758 A5 2.26584 -0.04132 0.00000 0.01213 0.01213 2.27797 A6 2.05175 -0.01386 0.00000 -0.00434 -0.00435 2.04740 A7 1.48492 0.01204 0.00000 0.04090 0.04091 1.52583 A8 2.09019 -0.00282 0.00000 -0.00752 -0.00784 2.08235 A9 2.07007 0.00158 0.00000 -0.00736 -0.00762 2.06245 A10 1.79373 -0.01182 0.00000 -0.00143 -0.00121 1.79252 A11 1.92809 -0.00862 0.00000 -0.00337 -0.00348 1.92461 A12 1.98734 0.00552 0.00000 -0.00477 -0.00495 1.98239 A13 1.48400 0.01197 0.00000 0.04084 0.04086 1.52485 A14 1.79435 -0.01179 0.00000 -0.00140 -0.00118 1.79317 A15 1.92805 -0.00863 0.00000 -0.00339 -0.00350 1.92455 A16 2.08984 -0.00286 0.00000 -0.00751 -0.00783 2.08201 A17 2.07074 0.00164 0.00000 -0.00732 -0.00759 2.06315 A18 1.98719 0.00552 0.00000 -0.00478 -0.00495 1.98224 A19 1.96482 0.05504 0.00000 -0.00783 -0.00783 1.95699 A20 2.05206 -0.01388 0.00000 -0.00436 -0.00437 2.04769 A21 2.26616 -0.04131 0.00000 0.01211 0.01211 2.27827 A22 2.12018 -0.00682 0.00000 0.00639 0.00584 2.12602 A23 2.05376 0.00368 0.00000 0.00938 0.00911 2.06287 A24 1.97897 0.00630 0.00000 0.00662 0.00642 1.98539 A25 1.50415 0.01328 0.00000 -0.02799 -0.02790 1.47625 A26 1.76457 -0.01101 0.00000 -0.01397 -0.01401 1.75055 A27 1.93282 -0.00946 0.00000 0.00062 0.00079 1.93361 A28 1.50773 0.01312 0.00000 -0.02776 -0.02768 1.48005 A29 1.75992 -0.01094 0.00000 -0.01428 -0.01432 1.74560 A30 1.93424 -0.00944 0.00000 0.00072 0.00089 1.93513 D1 -0.06375 -0.00715 0.00000 -0.00022 -0.00021 -0.06396 D2 3.09696 0.00259 0.00000 0.00467 0.00471 3.10167 D3 -2.64429 -0.01543 0.00000 -0.04647 -0.04661 -2.69090 D4 0.51642 -0.00569 0.00000 -0.04158 -0.04169 0.47473 D5 -1.67725 0.01231 0.00000 -0.01189 -0.01208 -1.68933 D6 0.10144 0.00541 0.00000 0.00937 0.00921 0.11066 D7 2.67448 0.01537 0.00000 -0.02970 -0.02971 2.64477 D8 1.44778 0.00342 0.00000 -0.01592 -0.01609 1.43169 D9 -3.05671 -0.00348 0.00000 0.00534 0.00521 -3.05150 D10 -0.48368 0.00647 0.00000 -0.03373 -0.03371 -0.51739 D11 -0.00381 0.00006 0.00000 -0.00033 -0.00033 -0.00414 D12 2.08005 -0.00067 0.00000 0.00058 0.00067 2.08072 D13 -2.07656 -0.00532 0.00000 -0.00756 -0.00756 -2.08412 D14 -2.08821 0.00074 0.00000 -0.00123 -0.00132 -2.08953 D15 -0.00434 0.00002 0.00000 -0.00032 -0.00032 -0.00467 D16 2.12223 -0.00463 0.00000 -0.00846 -0.00855 2.11368 D17 2.06857 0.00539 0.00000 0.00690 0.00690 2.07547 D18 -2.13075 0.00466 0.00000 0.00781 0.00790 -2.12285 D19 -0.00418 0.00001 0.00000 -0.00032 -0.00033 -0.00451 D20 1.67769 -0.01228 0.00000 0.01191 0.01211 1.68980 D21 -1.44724 -0.00336 0.00000 0.01596 0.01612 -1.43111 D22 -0.10118 -0.00538 0.00000 -0.00934 -0.00918 -0.11035 D23 3.05708 0.00354 0.00000 -0.00529 -0.00516 3.05192 D24 -2.67452 -0.01538 0.00000 0.02971 0.02972 -2.64480 D25 0.48374 -0.00646 0.00000 0.03376 0.03374 0.51748 D26 0.06413 0.00720 0.00000 0.00027 0.00026 0.06439 D27 2.64446 0.01551 0.00000 0.04652 0.04665 2.69112 D28 -3.09670 -0.00258 0.00000 -0.00464 -0.00468 -3.10138 D29 -0.51637 0.00574 0.00000 0.04160 0.04171 -0.47465 D30 1.69352 -0.01230 0.00000 -0.03337 -0.03357 1.65994 D31 -1.42895 -0.00256 0.00000 -0.02848 -0.02865 -1.45761 D32 -0.00299 0.00000 0.00000 -0.00022 -0.00022 -0.00321 D33 -2.12136 0.00499 0.00000 -0.00097 -0.00118 -2.12254 D34 2.06144 0.00793 0.00000 -0.00107 -0.00113 2.06031 D35 2.11427 -0.00493 0.00000 0.00043 0.00064 2.11491 D36 -0.00410 0.00006 0.00000 -0.00032 -0.00032 -0.00442 D37 -2.10449 0.00300 0.00000 -0.00041 -0.00026 -2.10475 D38 -2.06652 -0.00794 0.00000 0.00064 0.00070 -2.06582 D39 2.09830 -0.00296 0.00000 -0.00010 -0.00026 2.09804 D40 -0.00210 -0.00001 0.00000 -0.00020 -0.00020 -0.00230 D41 -1.68990 0.01236 0.00000 0.03368 0.03388 -1.65602 D42 1.43246 0.00259 0.00000 0.02877 0.02894 1.46140 Item Value Threshold Converged? Maximum Force 0.055042 0.000450 NO RMS Force 0.014531 0.000300 NO Maximum Displacement 0.083643 0.001800 NO RMS Displacement 0.033715 0.001200 NO Predicted change in Energy= 2.000633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.314797 -0.673051 1.198027 2 6 0 -1.348263 -1.587393 1.639260 3 6 0 -0.073091 -1.338447 1.064400 4 6 0 -0.658735 -3.211281 -0.748916 5 6 0 -1.902787 -3.373771 -0.083190 6 6 0 -2.929687 -2.643202 -0.697278 7 1 0 -2.063349 0.149440 0.546663 8 1 0 -3.162245 -0.478348 1.836650 9 1 0 -1.433558 -2.427663 2.306726 10 1 0 0.070151 -0.456925 0.457554 11 1 0 0.803807 -1.623141 1.626465 12 1 0 -0.624529 -2.662161 -1.677979 13 1 0 0.056821 -4.018294 -0.697674 14 1 0 -1.915921 -3.997164 0.794334 15 1 0 -2.766042 -2.086272 -1.606695 16 1 0 -3.944244 -2.989590 -0.576412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401747 0.000000 3 C 2.342190 1.420740 0.000000 4 C 3.602185 2.969149 2.671816 0.000000 5 C 3.017475 2.542730 2.967708 1.420302 0.000000 6 C 2.802101 3.012482 3.600838 2.341496 1.401912 7 H 1.078885 2.172949 2.538304 3.865994 3.582667 8 H 1.078850 2.135293 3.298335 4.519030 3.695334 9 H 2.254874 1.076494 2.140242 3.248285 2.612851 10 H 2.506589 2.164783 1.079751 3.094079 3.562707 11 H 3.288148 2.152405 1.079777 3.209930 3.648736 12 H 3.883938 3.561319 3.094664 1.079751 2.164182 13 H 4.517622 3.653054 3.209885 1.079776 2.152456 14 H 3.372209 2.615937 3.246187 2.140034 1.076494 15 H 3.172898 3.577038 3.866002 2.538143 2.173460 16 H 3.342168 3.689780 4.517119 3.297495 2.135044 6 7 8 9 10 6 C 0.000000 7 H 3.177543 0.000000 8 H 3.340879 1.807141 0.000000 9 H 3.362871 3.183696 2.647481 0.000000 10 H 3.887477 2.219785 3.514363 3.092634 0.000000 11 H 4.514342 3.539576 4.133315 2.473018 1.806838 12 H 2.505172 3.863202 4.854035 4.072762 3.147404 13 H 3.287873 4.838750 5.414463 3.711840 3.744073 14 H 2.255181 4.156609 3.875798 2.232338 4.073229 15 H 1.078883 3.182630 3.820867 4.148122 3.867802 16 H 1.078851 3.827868 3.569416 3.864167 4.857865 11 12 13 14 15 11 H 0.000000 12 H 3.746873 0.000000 13 H 3.419996 1.806747 0.000000 14 H 3.704773 3.092290 2.473509 0.000000 15 H 4.838557 2.218740 3.539432 3.184203 0.000000 16 H 5.409607 3.513000 4.132972 2.647309 1.807104 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403393 1.170606 -0.225109 2 6 0 1.270609 0.009532 0.548952 3 6 0 1.334210 -1.170516 -0.239681 4 6 0 -1.337598 -1.166555 -0.244724 5 6 0 -1.272121 0.009609 0.548756 6 6 0 -1.398703 1.174029 -0.221608 7 1 0 1.594910 1.127371 -1.285979 8 1 0 1.787962 2.059534 0.250107 9 1 0 1.113739 -0.111470 1.607059 10 1 0 1.573761 -1.092310 -1.289616 11 1 0 1.706117 -2.072877 0.222216 12 1 0 -1.573623 -1.082753 -1.295025 13 1 0 -1.713861 -2.069892 0.211702 14 1 0 -1.118595 -0.116032 1.606812 15 1 0 -1.587707 1.135910 -1.283123 16 1 0 -1.781447 2.062287 0.256330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5984099 2.8780242 2.0916623 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3569161567 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.506736176 A.U. after 12 cycles Convg = 0.9809D-08 -V/T = 2.0036 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 0.000610317 -0.033818637 0.039820121 2 6 0.029499764 0.081477828 -0.035486192 3 6 -0.010569004 -0.027783485 0.010476902 4 6 -0.003757602 -0.007268541 0.030377631 5 6 0.011632091 0.026164480 -0.089091117 6 6 -0.000831588 -0.038635607 0.035109594 7 1 0.003649606 -0.009658226 0.000290422 8 1 -0.009711709 -0.010281080 -0.012628210 9 1 -0.011819788 0.012373957 0.002526167 10 1 -0.003691945 -0.007523564 -0.000684724 11 1 -0.000202411 -0.011947199 -0.011260373 12 1 -0.000738896 0.001678356 0.008225106 13 1 0.006828598 0.010580666 0.010556165 14 1 -0.015256190 0.001403306 -0.007997527 15 1 0.006256591 -0.001625616 0.008103690 16 1 -0.001897836 0.014863362 0.011662345 ------------------------------------------------------------------- Cartesian Forces: Max 0.089091117 RMS 0.023794936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.057194553 RMS 0.014680425 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 LST/QST climbing along tangent vector Eigenvalues --- -0.05510 0.00614 0.01799 0.01924 0.01933 Eigenvalues --- 0.02515 0.03872 0.04079 0.04468 0.05324 Eigenvalues --- 0.05451 0.05788 0.05805 0.06202 0.06880 Eigenvalues --- 0.07094 0.07612 0.07758 0.08216 0.08317 Eigenvalues --- 0.08328 0.10749 0.11480 0.12710 0.15814 Eigenvalues --- 0.15908 0.16013 0.21636 0.36027 0.36029 Eigenvalues --- 0.36030 0.36030 0.36059 0.36060 0.36060 Eigenvalues --- 0.36060 0.36368 0.36368 0.38376 0.40051 Eigenvalues --- 0.41150 0.436061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D27 D3 D24 1 0.62938 -0.57634 -0.12744 0.12741 -0.12715 D7 D29 D4 D25 D10 1 0.12714 -0.12690 0.12690 -0.12632 0.12629 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04885 0.04885 -0.00297 -0.05510 2 R2 0.00250 0.00250 0.00004 0.00614 3 R3 0.00304 0.00304 -0.00003 0.01799 4 R4 -0.04873 -0.04873 -0.00022 0.01924 5 R5 -0.00003 -0.00003 0.00286 0.01933 6 R6 0.62938 0.62938 -0.00389 0.02515 7 R7 -0.00256 -0.00256 -0.00007 0.03872 8 R8 -0.00306 -0.00306 0.01343 0.04079 9 R9 -0.04861 -0.04861 0.00002 0.04468 10 R10 -0.00256 -0.00256 0.00520 0.05324 11 R11 -0.00306 -0.00306 -0.00004 0.05451 12 R12 0.04885 0.04885 0.00000 0.05788 13 R13 -0.00003 -0.00003 -0.01484 0.05805 14 R14 0.00250 0.00250 0.00252 0.06202 15 R15 0.00304 0.00304 0.00002 0.06880 16 R16 -0.57634 -0.57634 0.00067 0.07094 17 A1 -0.02516 -0.02516 -0.00031 0.07612 18 A2 -0.02221 -0.02221 -0.00553 0.07758 19 A3 -0.01642 -0.01642 -0.01266 0.08216 20 A4 0.05863 0.05863 -0.00051 0.08317 21 A5 -0.06759 -0.06759 -0.00554 0.08328 22 A6 0.00896 0.00896 -0.00004 0.10749 23 A7 -0.12049 -0.12049 -0.01164 0.11480 24 A8 0.02580 0.02580 0.00006 0.12710 25 A9 0.03121 0.03121 0.00026 0.15814 26 A10 -0.00966 -0.00966 -0.01622 0.15908 27 A11 -0.00240 -0.00240 -0.00002 0.16013 28 A12 0.02022 0.02022 0.05113 0.21636 29 A13 -0.12035 -0.12035 -0.00573 0.36027 30 A14 -0.00975 -0.00975 -0.00308 0.36029 31 A15 -0.00238 -0.00238 -0.00001 0.36030 32 A16 0.02578 0.02578 0.00001 0.36030 33 A17 0.03113 0.03113 -0.00054 0.36059 34 A18 0.02023 0.02023 -0.00143 0.36060 35 A19 0.05854 0.05854 -0.00016 0.36060 36 A20 0.00901 0.00901 -0.00191 0.36060 37 A21 -0.06755 -0.06755 -0.00040 0.36368 38 A22 -0.02518 -0.02518 -0.00506 0.36368 39 A23 -0.02223 -0.02223 0.00359 0.38376 40 A24 -0.01641 -0.01641 0.00023 0.40051 41 A25 0.10911 0.10911 -0.00014 0.41150 42 A26 0.03685 0.03685 -0.03098 0.43606 43 A27 -0.01912 -0.01912 0.000001000.00000 44 A28 0.10825 0.10825 0.000001000.00000 45 A29 0.03794 0.03794 0.000001000.00000 46 A30 -0.01946 -0.01946 0.000001000.00000 47 D1 -0.01740 -0.01740 0.000001000.00000 48 D2 -0.01791 -0.01791 0.000001000.00000 49 D3 0.12741 0.12741 0.000001000.00000 50 D4 0.12690 0.12690 0.000001000.00000 51 D5 0.06224 0.06224 0.000001000.00000 52 D6 -0.01488 -0.01488 0.000001000.00000 53 D7 0.12714 0.12714 0.000001000.00000 54 D8 0.06140 0.06140 0.000001000.00000 55 D9 -0.01572 -0.01572 0.000001000.00000 56 D10 0.12629 0.12629 0.000001000.00000 57 D11 0.00115 0.00115 0.000001000.00000 58 D12 -0.00121 -0.00121 0.000001000.00000 59 D13 0.01579 0.01579 0.000001000.00000 60 D14 0.00349 0.00349 0.000001000.00000 61 D15 0.00114 0.00114 0.000001000.00000 62 D16 0.01814 0.01814 0.000001000.00000 63 D17 -0.01354 -0.01354 0.000001000.00000 64 D18 -0.01589 -0.01589 0.000001000.00000 65 D19 0.00111 0.00111 0.000001000.00000 66 D20 -0.06224 -0.06224 0.000001000.00000 67 D21 -0.06141 -0.06141 0.000001000.00000 68 D22 0.01484 0.01484 0.000001000.00000 69 D23 0.01567 0.01567 0.000001000.00000 70 D24 -0.12715 -0.12715 0.000001000.00000 71 D25 -0.12632 -0.12632 0.000001000.00000 72 D26 0.01737 0.01737 0.000001000.00000 73 D27 -0.12744 -0.12744 0.000001000.00000 74 D28 0.01791 0.01791 0.000001000.00000 75 D29 -0.12690 -0.12690 0.000001000.00000 76 D30 0.09275 0.09275 0.000001000.00000 77 D31 0.09224 0.09224 0.000001000.00000 78 D32 0.00067 0.00067 0.000001000.00000 79 D33 0.00981 0.00981 0.000001000.00000 80 D34 0.01637 0.01637 0.000001000.00000 81 D35 -0.00799 -0.00799 0.000001000.00000 82 D36 0.00115 0.00115 0.000001000.00000 83 D37 0.00770 0.00770 0.000001000.00000 84 D38 -0.01509 -0.01509 0.000001000.00000 85 D39 -0.00595 -0.00595 0.000001000.00000 86 D40 0.00061 0.00061 0.000001000.00000 87 D41 -0.09366 -0.09366 0.000001000.00000 88 D42 -0.09312 -0.09312 0.000001000.00000 RFO step: Lambda0=1.595677206D-04 Lambda=-2.40803716D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.04839959 RMS(Int)= 0.00186102 Iteration 2 RMS(Cart)= 0.00232706 RMS(Int)= 0.00080049 Iteration 3 RMS(Cart)= 0.00000563 RMS(Int)= 0.00080048 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64892 -0.04021 0.00000 -0.03289 -0.03288 2.61604 R2 2.03880 -0.00669 0.00000 -0.00604 -0.00604 2.03275 R3 2.03873 -0.00170 0.00000 -0.00138 -0.00138 2.03735 R4 2.68481 -0.02005 0.00000 -0.01249 -0.01249 2.67232 R5 2.03428 -0.00716 0.00000 -0.00652 -0.00652 2.02776 R6 5.04900 -0.01313 0.00000 -0.02400 -0.02382 5.02518 R7 2.04043 -0.00625 0.00000 -0.00596 -0.00596 2.03448 R8 2.04048 -0.00288 0.00000 -0.00278 -0.00278 2.03770 R9 2.68398 -0.01985 0.00000 -0.01224 -0.01224 2.67174 R10 2.04043 -0.00625 0.00000 -0.00596 -0.00596 2.03448 R11 2.04048 -0.00288 0.00000 -0.00279 -0.00279 2.03769 R12 2.64923 -0.04014 0.00000 -0.03289 -0.03288 2.61635 R13 2.03428 -0.00715 0.00000 -0.00651 -0.00651 2.02777 R14 2.03879 -0.00672 0.00000 -0.00608 -0.00608 2.03272 R15 2.03873 -0.00168 0.00000 -0.00136 -0.00136 2.03737 R16 5.29520 0.00291 0.00000 -0.04864 -0.04882 5.24638 A1 2.12541 -0.00615 0.00000 -0.01863 -0.01824 2.10717 A2 2.06351 0.00421 0.00000 0.01881 0.01978 2.08329 A3 1.98545 0.00574 0.00000 0.00796 0.00693 1.99238 A4 1.95758 0.05717 0.00000 0.08412 0.08410 2.04168 A5 2.27797 -0.04317 0.00000 -0.07284 -0.07306 2.20491 A6 2.04740 -0.01419 0.00000 -0.01203 -0.01240 2.03501 A7 1.52583 0.01412 0.00000 0.03548 0.03326 1.55909 A8 2.08235 -0.00311 0.00000 -0.00367 -0.00312 2.07923 A9 2.06245 0.00110 0.00000 0.01186 0.01280 2.07524 A10 1.79252 -0.01171 0.00000 -0.02847 -0.02811 1.76442 A11 1.92461 -0.00903 0.00000 -0.03944 -0.03885 1.88576 A12 1.98239 0.00552 0.00000 0.01054 0.00912 1.99151 A13 1.52485 0.01406 0.00000 0.03560 0.03338 1.55824 A14 1.79317 -0.01169 0.00000 -0.02862 -0.02827 1.76490 A15 1.92455 -0.00903 0.00000 -0.03946 -0.03887 1.88569 A16 2.08201 -0.00315 0.00000 -0.00355 -0.00300 2.07902 A17 2.06315 0.00116 0.00000 0.01178 0.01271 2.07587 A18 1.98224 0.00552 0.00000 0.01054 0.00911 1.99135 A19 1.95699 0.05719 0.00000 0.08429 0.08426 2.04125 A20 2.04769 -0.01421 0.00000 -0.01214 -0.01251 2.03519 A21 2.27827 -0.04317 0.00000 -0.07290 -0.07313 2.20514 A22 2.12602 -0.00612 0.00000 -0.01883 -0.01844 2.10758 A23 2.06287 0.00424 0.00000 0.01895 0.01992 2.08279 A24 1.98539 0.00571 0.00000 0.00801 0.00699 1.99238 A25 1.47625 0.01028 0.00000 0.04001 0.03810 1.51435 A26 1.75055 -0.01039 0.00000 -0.02369 -0.02361 1.72694 A27 1.93361 -0.00890 0.00000 -0.03565 -0.03482 1.89879 A28 1.48005 0.01015 0.00000 0.03972 0.03780 1.51785 A29 1.74560 -0.01036 0.00000 -0.02352 -0.02342 1.72218 A30 1.93513 -0.00886 0.00000 -0.03570 -0.03486 1.90027 D1 -0.06396 -0.00623 0.00000 -0.04095 -0.04066 -0.10463 D2 3.10167 0.00318 0.00000 -0.00192 -0.00176 3.09990 D3 -2.69090 -0.01633 0.00000 -0.06151 -0.06191 -2.75281 D4 0.47473 -0.00692 0.00000 -0.02248 -0.02301 0.45172 D5 -1.68933 0.01152 0.00000 0.04996 0.05115 -1.63818 D6 0.11066 0.00579 0.00000 0.03700 0.03739 0.14804 D7 2.64477 0.01381 0.00000 0.07340 0.07462 2.71939 D8 1.43169 0.00286 0.00000 0.01542 0.01502 1.44671 D9 -3.05150 -0.00287 0.00000 0.00246 0.00126 -3.05024 D10 -0.51739 0.00515 0.00000 0.03886 0.03849 -0.47890 D11 -0.00414 0.00005 0.00000 0.00034 0.00034 -0.00380 D12 2.08072 -0.00077 0.00000 0.00287 0.00239 2.08311 D13 -2.08412 -0.00539 0.00000 -0.02043 -0.01968 -2.10380 D14 -2.08953 0.00084 0.00000 -0.00202 -0.00154 -2.09108 D15 -0.00467 0.00002 0.00000 0.00051 0.00050 -0.00416 D16 2.11368 -0.00460 0.00000 -0.02279 -0.02156 2.09211 D17 2.07547 0.00546 0.00000 0.02114 0.02039 2.09586 D18 -2.12285 0.00464 0.00000 0.02366 0.02243 -2.10042 D19 -0.00451 0.00001 0.00000 0.00037 0.00037 -0.00414 D20 1.68980 -0.01152 0.00000 -0.05007 -0.05127 1.63853 D21 -1.43111 -0.00282 0.00000 -0.01537 -0.01497 -1.44609 D22 -0.11035 -0.00576 0.00000 -0.03699 -0.03739 -0.14774 D23 3.05192 0.00294 0.00000 -0.00229 -0.00109 3.05083 D24 -2.64480 -0.01383 0.00000 -0.07349 -0.07471 -2.71951 D25 0.51748 -0.00513 0.00000 -0.03879 -0.03842 0.47906 D26 0.06439 0.00628 0.00000 0.04115 0.04085 0.10525 D27 2.69112 0.01642 0.00000 0.06171 0.06211 2.75322 D28 -3.10138 -0.00318 0.00000 0.00194 0.00178 -3.09960 D29 -0.47465 0.00697 0.00000 0.02250 0.02303 -0.45162 D30 1.65994 -0.01216 0.00000 -0.04432 -0.04562 1.61433 D31 -1.45761 -0.00274 0.00000 -0.00530 -0.00672 -1.46432 D32 -0.00321 0.00001 0.00000 0.00006 0.00006 -0.00315 D33 -2.12254 0.00470 0.00000 0.01320 0.01349 -2.10905 D34 2.06031 0.00757 0.00000 0.03206 0.03136 2.09167 D35 2.11491 -0.00465 0.00000 -0.01267 -0.01296 2.10195 D36 -0.00442 0.00005 0.00000 0.00047 0.00047 -0.00395 D37 -2.10475 0.00291 0.00000 0.01934 0.01834 -2.08641 D38 -2.06582 -0.00757 0.00000 -0.03192 -0.03122 -2.09704 D39 2.09804 -0.00287 0.00000 -0.01879 -0.01779 2.08025 D40 -0.00230 -0.00001 0.00000 0.00008 0.00008 -0.00222 D41 -1.65602 0.01226 0.00000 0.04448 0.04577 -1.61025 D42 1.46140 0.00280 0.00000 0.00527 0.00669 1.46809 Item Value Threshold Converged? Maximum Force 0.057195 0.000450 NO RMS Force 0.014680 0.000300 NO Maximum Displacement 0.156812 0.001800 NO RMS Displacement 0.048866 0.001200 NO Predicted change in Energy=-2.883423D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338336 -0.687346 1.201307 2 6 0 -1.330348 -1.530983 1.635660 3 6 0 -0.050899 -1.350950 1.060894 4 6 0 -0.633692 -3.215081 -0.743757 5 6 0 -1.903330 -3.374806 -0.142586 6 6 0 -2.947611 -2.639193 -0.676655 7 1 0 -2.123342 0.127127 0.532343 8 1 0 -3.200689 -0.527406 1.828289 9 1 0 -1.436223 -2.344682 2.327112 10 1 0 0.124072 -0.497637 0.428197 11 1 0 0.817757 -1.677577 1.609978 12 1 0 -0.553900 -2.651555 -1.657614 13 1 0 0.091085 -4.008048 -0.650818 14 1 0 -1.950642 -4.014185 0.717872 15 1 0 -2.808837 -2.054722 -1.568954 16 1 0 -3.961533 -2.970220 -0.519336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384350 0.000000 3 C 2.385886 1.414128 0.000000 4 C 3.616425 2.997189 2.659210 0.000000 5 C 3.036069 2.624909 2.995973 1.413825 0.000000 6 C 2.776267 3.031578 3.615188 2.385450 1.384514 7 H 1.075686 2.143706 2.599826 3.875286 3.573159 8 H 1.078120 2.131302 3.344892 4.519789 3.697996 9 H 2.197272 1.073042 2.123660 3.291183 2.716385 10 H 2.587883 2.154323 1.076598 3.054862 3.565705 11 H 3.332940 2.153255 1.078305 3.163968 3.654638 12 H 3.900738 3.564296 3.055302 1.076598 2.153918 13 H 4.512151 3.658457 3.163904 1.078301 2.153366 14 H 3.384062 2.719079 3.289302 2.123507 1.073048 15 H 3.124969 3.567882 3.875257 2.599739 2.144083 16 H 3.287384 3.693040 4.517988 3.344376 2.131157 6 7 8 9 10 6 C 0.000000 7 H 3.129475 0.000000 8 H 3.286097 1.807918 0.000000 9 H 3.375447 3.131000 2.581599 0.000000 10 H 3.904125 2.334962 3.607656 3.074406 0.000000 11 H 4.509034 3.615013 4.185506 2.457587 1.808332 12 H 2.586945 3.870418 4.865082 4.092763 3.074023 13 H 3.332882 4.837688 5.394128 3.737315 3.672648 14 H 2.197557 4.149061 3.866946 2.375188 4.093221 15 H 1.075668 3.105771 3.745331 4.140951 3.874929 16 H 1.078131 3.752137 3.472401 3.856261 4.868639 11 12 13 14 15 11 H 0.000000 12 H 3.675219 0.000000 13 H 3.327213 1.808235 0.000000 14 H 3.730901 3.074180 2.458048 0.000000 15 H 4.837358 2.334269 3.614969 3.131385 0.000000 16 H 5.389482 3.606825 4.185461 2.581517 1.807911 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390433 -1.189238 -0.215724 2 6 0 -1.311743 -0.013953 0.511556 3 6 0 -1.327895 1.195823 -0.220523 4 6 0 1.331308 1.192055 -0.225304 5 6 0 1.313166 -0.014608 0.511265 6 6 0 1.385830 -1.192736 -0.212346 7 1 0 -1.556398 -1.168062 -1.278319 8 1 0 -1.739460 -2.087583 0.267493 9 1 0 -1.185349 0.069020 1.573893 10 1 0 -1.536987 1.166819 -1.276223 11 1 0 -1.659775 2.097164 0.269560 12 1 0 1.537019 1.158071 -1.281520 13 1 0 1.667423 2.094487 0.259854 14 1 0 1.189836 0.072628 1.573627 15 1 0 1.549361 -1.176158 -1.275382 16 1 0 1.732934 -2.090439 0.273467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5189333 2.8952011 2.0581693 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1466616609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.535325546 A.U. after 14 cycles Convg = 0.3341D-08 -V/T = 2.0033 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 0.004340960 -0.021129414 0.027276434 2 6 0.024623869 0.053393833 -0.025031442 3 6 -0.015052883 -0.022171819 0.003777816 4 6 -0.007664331 0.000602268 0.025883043 5 6 0.012879452 0.017260766 -0.060105965 6 6 0.002381436 -0.027642384 0.020920787 7 1 0.002285170 -0.005902692 -0.001799988 8 1 -0.006913786 -0.010741990 -0.010762624 9 1 -0.008980458 0.007698139 0.004308350 10 1 -0.002812286 -0.004566074 -0.001948239 11 1 -0.001746998 -0.010267470 -0.009050810 12 1 -0.000519822 0.002657874 0.005042296 13 1 0.004254754 0.008969352 0.009596408 14 1 -0.011776548 -0.001238226 -0.004276444 15 1 0.004459121 0.000856645 0.004761761 16 1 0.000242350 0.012221192 0.011408617 ------------------------------------------------------------------- Cartesian Forces: Max 0.060105965 RMS 0.016737626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032686217 RMS 0.009878597 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 LST/QST climbing along tangent vector Eigenvalues --- -0.05458 -0.00167 0.00602 0.01795 0.01928 Eigenvalues --- 0.02024 0.03713 0.04703 0.04723 0.05047 Eigenvalues --- 0.05571 0.05607 0.06033 0.06219 0.06922 Eigenvalues --- 0.07189 0.07492 0.07827 0.08154 0.08161 Eigenvalues --- 0.08345 0.10355 0.11148 0.12788 0.15606 Eigenvalues --- 0.15936 0.16600 0.25269 0.36028 0.36030 Eigenvalues --- 0.36030 0.36041 0.36059 0.36060 0.36060 Eigenvalues --- 0.36131 0.36368 0.36627 0.38596 0.40008 Eigenvalues --- 0.41350 0.431061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D24 D7 D25 1 0.63152 -0.58115 -0.13007 0.13006 -0.12656 D10 D29 D4 D27 D3 1 0.12655 -0.12481 0.12481 -0.12440 0.12437 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04749 0.04749 -0.00609 -0.05458 2 R2 0.00228 0.00228 -0.01823 -0.00167 3 R3 0.00299 0.00299 -0.00027 0.00602 4 R4 -0.04895 -0.04895 0.00001 0.01795 5 R5 -0.00027 -0.00027 0.00002 0.01928 6 R6 0.63152 0.63152 -0.00257 0.02024 7 R7 -0.00278 -0.00278 -0.00002 0.03713 8 R8 -0.00316 -0.00316 -0.00012 0.04703 9 R9 -0.04879 -0.04879 0.00508 0.04723 10 R10 -0.00278 -0.00278 0.00864 0.05047 11 R11 -0.00316 -0.00316 -0.00361 0.05571 12 R12 0.04751 0.04751 -0.00001 0.05607 13 R13 -0.00027 -0.00027 -0.00005 0.06033 14 R14 0.00228 0.00228 -0.00006 0.06219 15 R15 0.00299 0.00299 0.00003 0.06922 16 R16 -0.58115 -0.58115 0.00109 0.07189 17 A1 -0.02578 -0.02578 -0.00010 0.07492 18 A2 -0.01973 -0.01973 -0.00245 0.07827 19 A3 -0.01540 -0.01540 -0.00548 0.08154 20 A4 0.06190 0.06190 -0.00200 0.08161 21 A5 -0.06962 -0.06962 0.00401 0.08345 22 A6 0.00767 0.00767 0.00000 0.10355 23 A7 -0.12083 -0.12083 -0.00680 0.11148 24 A8 0.02450 0.02450 0.00003 0.12788 25 A9 0.02978 0.02978 -0.00986 0.15606 26 A10 -0.00674 -0.00674 -0.00001 0.15936 27 A11 -0.00552 -0.00552 0.00006 0.16600 28 A12 0.01911 0.01911 0.03136 0.25269 29 A13 -0.12066 -0.12066 -0.00081 0.36028 30 A14 -0.00684 -0.00684 0.00000 0.36030 31 A15 -0.00551 -0.00551 0.00000 0.36030 32 A16 0.02448 0.02448 -0.00331 0.36041 33 A17 0.02968 0.02968 0.00006 0.36059 34 A18 0.01912 0.01912 0.00000 0.36060 35 A19 0.06183 0.06183 0.00000 0.36060 36 A20 0.00770 0.00770 -0.00214 0.36131 37 A21 -0.06959 -0.06959 0.00000 0.36368 38 A22 -0.02583 -0.02583 -0.00586 0.36627 39 A23 -0.01976 -0.01976 0.00206 0.38596 40 A24 -0.01536 -0.01536 0.00015 0.40008 41 A25 0.11026 0.11026 -0.00016 0.41350 42 A26 0.03359 0.03359 -0.02111 0.43106 43 A27 -0.01761 -0.01761 0.000001000.00000 44 A28 0.10941 0.10941 0.000001000.00000 45 A29 0.03472 0.03472 0.000001000.00000 46 A30 -0.01795 -0.01795 0.000001000.00000 47 D1 -0.01977 -0.01977 0.000001000.00000 48 D2 -0.01934 -0.01934 0.000001000.00000 49 D3 0.12437 0.12437 0.000001000.00000 50 D4 0.12481 0.12481 0.000001000.00000 51 D5 0.05877 0.05877 0.000001000.00000 52 D6 -0.01491 -0.01491 0.000001000.00000 53 D7 0.13006 0.13006 0.000001000.00000 54 D8 0.05525 0.05525 0.000001000.00000 55 D9 -0.01843 -0.01843 0.000001000.00000 56 D10 0.12655 0.12655 0.000001000.00000 57 D11 0.00115 0.00115 0.000001000.00000 58 D12 -0.00086 -0.00086 0.000001000.00000 59 D13 0.01511 0.01511 0.000001000.00000 60 D14 0.00317 0.00317 0.000001000.00000 61 D15 0.00116 0.00116 0.000001000.00000 62 D16 0.01713 0.01713 0.000001000.00000 63 D17 -0.01284 -0.01284 0.000001000.00000 64 D18 -0.01485 -0.01485 0.000001000.00000 65 D19 0.00112 0.00112 0.000001000.00000 66 D20 -0.05879 -0.05879 0.000001000.00000 67 D21 -0.05528 -0.05528 0.000001000.00000 68 D22 0.01488 0.01488 0.000001000.00000 69 D23 0.01838 0.01838 0.000001000.00000 70 D24 -0.13007 -0.13007 0.000001000.00000 71 D25 -0.12656 -0.12656 0.000001000.00000 72 D26 0.01974 0.01974 0.000001000.00000 73 D27 -0.12440 -0.12440 0.000001000.00000 74 D28 0.01933 0.01933 0.000001000.00000 75 D29 -0.12481 -0.12481 0.000001000.00000 76 D30 0.08385 0.08385 0.000001000.00000 77 D31 0.08428 0.08428 0.000001000.00000 78 D32 0.00068 0.00068 0.000001000.00000 79 D33 0.00985 0.00985 0.000001000.00000 80 D34 0.01703 0.01703 0.000001000.00000 81 D35 -0.00802 -0.00802 0.000001000.00000 82 D36 0.00115 0.00115 0.000001000.00000 83 D37 0.00834 0.00834 0.000001000.00000 84 D38 -0.01573 -0.01573 0.000001000.00000 85 D39 -0.00656 -0.00656 0.000001000.00000 86 D40 0.00062 0.00062 0.000001000.00000 87 D41 -0.08476 -0.08476 0.000001000.00000 88 D42 -0.08517 -0.08517 0.000001000.00000 RFO step: Lambda0=6.704976413D-04 Lambda=-2.32327837D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.291 Iteration 1 RMS(Cart)= 0.04368357 RMS(Int)= 0.00055009 Iteration 2 RMS(Cart)= 0.00059391 RMS(Int)= 0.00025958 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00025958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61604 -0.02730 0.00000 -0.01397 -0.01396 2.60208 R2 2.03275 -0.00289 0.00000 0.00166 0.00166 2.03441 R3 2.03735 -0.00232 0.00000 -0.00304 -0.00304 2.03431 R4 2.67232 -0.01931 0.00000 -0.01332 -0.01332 2.65899 R5 2.02776 -0.00218 0.00000 0.00371 0.00371 2.03147 R6 5.02518 -0.01767 0.00000 -0.12828 -0.12823 4.89695 R7 2.03448 -0.00293 0.00000 0.00056 0.00056 2.03504 R8 2.03770 -0.00291 0.00000 -0.00343 -0.00343 2.03427 R9 2.67174 -0.01916 0.00000 -0.01317 -0.01316 2.65858 R10 2.03448 -0.00293 0.00000 0.00057 0.00057 2.03504 R11 2.03769 -0.00291 0.00000 -0.00343 -0.00343 2.03426 R12 2.61635 -0.02731 0.00000 -0.01414 -0.01414 2.60221 R13 2.02777 -0.00217 0.00000 0.00371 0.00371 2.03148 R14 2.03272 -0.00291 0.00000 0.00166 0.00166 2.03438 R15 2.03737 -0.00232 0.00000 -0.00305 -0.00305 2.03432 R16 5.24638 -0.00183 0.00000 -0.16763 -0.16768 5.07870 A1 2.10717 -0.00328 0.00000 -0.00166 -0.00157 2.10560 A2 2.08329 0.00325 0.00000 0.00981 0.01009 2.09337 A3 1.99238 0.00415 0.00000 0.00550 0.00475 1.99713 A4 2.04168 0.03268 0.00000 0.01425 0.01421 2.05589 A5 2.20491 -0.02744 0.00000 -0.02831 -0.02834 2.17656 A6 2.03501 -0.00559 0.00000 0.01315 0.01307 2.04808 A7 1.55909 0.00876 0.00000 0.01657 0.01635 1.57545 A8 2.07923 -0.00160 0.00000 0.00404 0.00404 2.08327 A9 2.07524 0.00116 0.00000 0.00804 0.00811 2.08336 A10 1.76442 -0.00866 0.00000 -0.02058 -0.02063 1.74379 A11 1.88576 -0.00707 0.00000 -0.03908 -0.03908 1.84668 A12 1.99151 0.00399 0.00000 0.01131 0.01038 2.00189 A13 1.55824 0.00877 0.00000 0.01686 0.01665 1.57488 A14 1.76490 -0.00866 0.00000 -0.02076 -0.02081 1.74409 A15 1.88569 -0.00709 0.00000 -0.03906 -0.03906 1.84663 A16 2.07902 -0.00164 0.00000 0.00413 0.00414 2.08316 A17 2.07587 0.00119 0.00000 0.00782 0.00790 2.08377 A18 1.99135 0.00400 0.00000 0.01133 0.01040 2.00175 A19 2.04125 0.03269 0.00000 0.01426 0.01423 2.05548 A20 2.03519 -0.00560 0.00000 0.01316 0.01308 2.04827 A21 2.20514 -0.02744 0.00000 -0.02834 -0.02837 2.17677 A22 2.10758 -0.00325 0.00000 -0.00178 -0.00170 2.10588 A23 2.08279 0.00327 0.00000 0.00988 0.01016 2.09295 A24 1.99238 0.00412 0.00000 0.00556 0.00483 1.99720 A25 1.51435 0.00551 0.00000 0.02462 0.02445 1.53881 A26 1.72694 -0.00818 0.00000 -0.01929 -0.01946 1.70748 A27 1.89879 -0.00684 0.00000 -0.03512 -0.03508 1.86371 A28 1.51785 0.00539 0.00000 0.02417 0.02400 1.54186 A29 1.72218 -0.00814 0.00000 -0.01890 -0.01907 1.70311 A30 1.90027 -0.00681 0.00000 -0.03517 -0.03512 1.86515 D1 -0.10463 -0.00379 0.00000 -0.02247 -0.02237 -0.12700 D2 3.09990 0.00312 0.00000 -0.00492 -0.00493 3.09498 D3 -2.75281 -0.01441 0.00000 -0.05537 -0.05541 -2.80823 D4 0.45172 -0.00750 0.00000 -0.03782 -0.03797 0.41375 D5 -1.63818 0.00909 0.00000 0.03520 0.03536 -1.60282 D6 0.14804 0.00393 0.00000 0.02138 0.02141 0.16945 D7 2.71939 0.01193 0.00000 0.06924 0.06953 2.78891 D8 1.44671 0.00188 0.00000 0.01784 0.01768 1.46439 D9 -3.05024 -0.00327 0.00000 0.00402 0.00372 -3.04652 D10 -0.47890 0.00472 0.00000 0.05187 0.05184 -0.42706 D11 -0.00380 0.00004 0.00000 0.00061 0.00061 -0.00319 D12 2.08311 -0.00055 0.00000 0.00652 0.00626 2.08937 D13 -2.10380 -0.00323 0.00000 -0.00710 -0.00679 -2.11059 D14 -2.09108 0.00061 0.00000 -0.00513 -0.00488 -2.09595 D15 -0.00416 0.00001 0.00000 0.00077 0.00077 -0.00339 D16 2.09211 -0.00266 0.00000 -0.01284 -0.01228 2.07984 D17 2.09586 0.00328 0.00000 0.00841 0.00810 2.10396 D18 -2.10042 0.00268 0.00000 0.01432 0.01375 -2.08666 D19 -0.00414 0.00001 0.00000 0.00070 0.00071 -0.00343 D20 1.63853 -0.00907 0.00000 -0.03533 -0.03550 1.60303 D21 -1.44609 -0.00185 0.00000 -0.01806 -0.01790 -1.46399 D22 -0.14774 -0.00391 0.00000 -0.02148 -0.02151 -0.16925 D23 3.05083 0.00331 0.00000 -0.00421 -0.00392 3.04691 D24 -2.71951 -0.01193 0.00000 -0.06922 -0.06951 -2.78902 D25 0.47906 -0.00470 0.00000 -0.05195 -0.05192 0.42714 D26 0.10525 0.00382 0.00000 0.02229 0.02219 0.12743 D27 2.75322 0.01446 0.00000 0.05523 0.05527 2.80849 D28 -3.09960 -0.00310 0.00000 0.00485 0.00486 -3.09475 D29 -0.45162 0.00755 0.00000 0.03779 0.03794 -0.41369 D30 1.61433 -0.01014 0.00000 -0.03038 -0.03057 1.58376 D31 -1.46432 -0.00324 0.00000 -0.01283 -0.01313 -1.47745 D32 -0.00315 0.00002 0.00000 0.00049 0.00049 -0.00267 D33 -2.10905 0.00276 0.00000 -0.00069 -0.00049 -2.10955 D34 2.09167 0.00454 0.00000 0.01502 0.01467 2.10634 D35 2.10195 -0.00270 0.00000 0.00196 0.00175 2.10370 D36 -0.00395 0.00004 0.00000 0.00078 0.00077 -0.00318 D37 -2.08641 0.00182 0.00000 0.01650 0.01594 -2.07047 D38 -2.09704 -0.00453 0.00000 -0.01422 -0.01386 -2.11090 D39 2.08025 -0.00179 0.00000 -0.01540 -0.01484 2.06540 D40 -0.00222 -0.00001 0.00000 0.00032 0.00033 -0.00189 D41 -1.61025 0.01019 0.00000 0.03000 0.03019 -1.58006 D42 1.46809 0.00327 0.00000 0.01256 0.01286 1.48095 Item Value Threshold Converged? Maximum Force 0.032686 0.000450 NO RMS Force 0.009879 0.000300 NO Maximum Displacement 0.111374 0.001800 NO RMS Displacement 0.043831 0.001200 NO Predicted change in Energy=-1.461931D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346271 -0.723346 1.175581 2 6 0 -1.327114 -1.534308 1.622436 3 6 0 -0.057295 -1.374751 1.037658 4 6 0 -0.625347 -3.191626 -0.720578 5 6 0 -1.896006 -3.362935 -0.141502 6 6 0 -2.936016 -2.612405 -0.642796 7 1 0 -2.145970 0.082441 0.490325 8 1 0 -3.227534 -0.586342 1.778475 9 1 0 -1.445708 -2.329345 2.336224 10 1 0 0.122495 -0.536241 0.386291 11 1 0 0.813128 -1.733692 1.559533 12 1 0 -0.530381 -2.612407 -1.623462 13 1 0 0.118623 -3.960087 -0.598947 14 1 0 -1.967845 -4.019212 0.706903 15 1 0 -2.802241 -2.008253 -1.523737 16 1 0 -3.952987 -2.914756 -0.460469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376960 0.000000 3 C 2.383855 1.407077 0.000000 4 C 3.556600 2.954470 2.591353 0.000000 5 C 2.984104 2.603650 2.953668 1.406858 0.000000 6 C 2.687534 2.980291 3.555665 2.383430 1.377030 7 H 1.076563 2.136837 2.604908 3.807636 3.511737 8 H 1.076511 2.129456 3.349749 4.450185 3.628877 9 H 2.176543 1.075008 2.127255 3.280329 2.722169 10 H 2.598613 2.150711 1.076894 2.972456 3.513276 11 H 3.339164 2.150429 1.076488 3.064912 3.589897 12 H 3.834142 3.511827 2.972736 1.076899 2.150448 13 H 4.438598 3.592924 3.064863 1.076484 2.150483 14 H 3.350462 2.724607 3.279142 2.127181 1.075012 15 H 3.024105 3.506996 3.807466 2.604669 2.137053 16 H 3.171825 3.624822 4.448867 3.349254 2.129267 6 7 8 9 10 6 C 0.000000 7 H 3.028255 0.000000 8 H 3.170562 1.810078 0.000000 9 H 3.343008 3.116796 2.554222 0.000000 10 H 3.837182 2.353619 3.628137 3.078428 0.000000 11 H 4.436042 3.632877 4.206102 2.461786 1.813107 12 H 2.597843 3.786875 4.790902 4.073948 2.962400 13 H 3.339011 4.759929 5.313291 3.704279 3.562784 14 H 2.176729 4.111227 3.810469 2.404779 4.074726 15 H 1.076547 2.976262 3.620401 4.103971 3.790660 16 H 1.076517 3.626638 3.310689 3.801400 4.794151 11 12 13 14 15 11 H 0.000000 12 H 3.564914 0.000000 13 H 3.177768 1.813030 0.000000 14 H 3.699241 3.078311 2.462131 0.000000 15 H 4.759498 2.352933 3.632677 3.117038 0.000000 16 H 5.309536 3.627423 4.205937 2.554089 1.810111 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345840 -1.187599 -0.213419 2 6 0 -1.301164 -0.013141 0.503985 3 6 0 -1.294155 1.195694 -0.216108 4 6 0 1.297192 1.192262 -0.220197 5 6 0 1.302485 -0.014099 0.503622 6 6 0 1.341691 -1.190734 -0.210665 7 1 0 -1.491427 -1.173853 -1.280004 8 1 0 -1.658229 -2.099007 0.266815 9 1 0 -1.200282 0.047970 1.572503 10 1 0 -1.481213 1.179741 -1.276512 11 1 0 -1.585404 2.106449 0.278388 12 1 0 1.481174 1.172221 -1.281075 13 1 0 1.592352 2.103941 0.270252 14 1 0 1.204496 0.050512 1.572208 15 1 0 1.484826 -1.180707 -1.277606 16 1 0 1.652455 -2.101566 0.271723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5226000 3.0282107 2.1209307 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0876479750 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.549400727 A.U. after 11 cycles Convg = 0.8244D-08 -V/T = 2.0030 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 0.000582674 -0.015987512 0.020266808 2 6 0.023139605 0.047321487 -0.016780872 3 6 -0.013055936 -0.022740729 0.000708059 4 6 -0.004814144 0.002908705 0.025598424 5 6 0.011088924 0.009715877 -0.053212583 6 6 -0.000576824 -0.019692950 0.016565668 7 1 0.001763630 -0.005608934 -0.000924102 8 1 -0.005741952 -0.009696738 -0.008925951 9 1 -0.006391372 0.007400279 0.002433246 10 1 -0.002546555 -0.004237432 -0.000849940 11 1 -0.001438227 -0.008320962 -0.007386157 12 1 -0.000720439 0.001533137 0.004740769 13 1 0.003448228 0.007326099 0.007774126 14 1 -0.008783358 -0.000246501 -0.004925610 15 1 0.003615801 0.000186838 0.004705350 16 1 0.000429945 0.010139336 0.010212765 ------------------------------------------------------------------- Cartesian Forces: Max 0.053212583 RMS 0.014288382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028859437 RMS 0.008507625 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 4 LST/QST climbing along tangent vector Eigenvalues --- -0.05664 0.00606 0.00843 0.01797 0.01932 Eigenvalues --- 0.02022 0.03688 0.04575 0.04744 0.05307 Eigenvalues --- 0.05613 0.05635 0.06137 0.06299 0.07074 Eigenvalues --- 0.07302 0.07477 0.07824 0.08093 0.08160 Eigenvalues --- 0.08387 0.10134 0.11125 0.12944 0.15783 Eigenvalues --- 0.15913 0.16835 0.25035 0.36028 0.36030 Eigenvalues --- 0.36030 0.36044 0.36059 0.36060 0.36060 Eigenvalues --- 0.36130 0.36368 0.36615 0.38661 0.39879 Eigenvalues --- 0.41316 0.435511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D24 D7 D25 1 0.62754 -0.58643 -0.13289 0.13289 -0.12850 D10 D29 D4 D27 D3 1 0.12848 -0.12364 0.12364 -0.12312 0.12309 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04692 0.04692 -0.00585 -0.05664 2 R2 0.00236 0.00236 0.00047 0.00606 3 R3 0.00289 0.00289 -0.01665 0.00843 4 R4 -0.04911 -0.04911 0.00001 0.01797 5 R5 -0.00012 -0.00012 0.00001 0.01932 6 R6 0.62754 0.62754 -0.00121 0.02022 7 R7 -0.00273 -0.00273 -0.00002 0.03688 8 R8 -0.00326 -0.00326 0.00542 0.04575 9 R9 -0.04895 -0.04895 0.00001 0.04744 10 R10 -0.00273 -0.00273 0.00756 0.05307 11 R11 -0.00326 -0.00326 -0.00417 0.05613 12 R12 0.04692 0.04692 0.00003 0.05635 13 R13 -0.00012 -0.00012 -0.00007 0.06137 14 R14 0.00236 0.00236 -0.00076 0.06299 15 R15 0.00289 0.00289 0.00004 0.07074 16 R16 -0.58643 -0.58643 0.00032 0.07302 17 A1 -0.02487 -0.02487 0.00006 0.07477 18 A2 -0.01710 -0.01710 0.00222 0.07824 19 A3 -0.01418 -0.01418 0.00004 0.08093 20 A4 0.06171 0.06171 -0.00546 0.08160 21 A5 -0.06970 -0.06970 0.00414 0.08387 22 A6 0.00791 0.00791 0.00000 0.10134 23 A7 -0.12166 -0.12166 -0.00608 0.11125 24 A8 0.02293 0.02293 0.00002 0.12944 25 A9 0.02702 0.02702 -0.00759 0.15783 26 A10 -0.00590 -0.00590 -0.00003 0.15913 27 A11 -0.00580 -0.00580 0.00006 0.16835 28 A12 0.01781 0.01781 0.02700 0.25035 29 A13 -0.12147 -0.12147 -0.00076 0.36028 30 A14 -0.00602 -0.00602 0.00000 0.36030 31 A15 -0.00579 -0.00579 0.00000 0.36030 32 A16 0.02294 0.02294 -0.00292 0.36044 33 A17 0.02692 0.02692 -0.00010 0.36059 34 A18 0.01782 0.01782 0.00000 0.36060 35 A19 0.06169 0.06169 0.00000 0.36060 36 A20 0.00792 0.00792 -0.00196 0.36130 37 A21 -0.06970 -0.06970 0.00000 0.36368 38 A22 -0.02494 -0.02494 -0.00574 0.36615 39 A23 -0.01712 -0.01712 -0.00011 0.38661 40 A24 -0.01411 -0.01411 0.00009 0.39879 41 A25 0.11002 0.11002 -0.00007 0.41316 42 A26 0.03258 0.03258 -0.01670 0.43551 43 A27 -0.01828 -0.01828 0.000001000.00000 44 A28 0.10913 0.10913 0.000001000.00000 45 A29 0.03376 0.03376 0.000001000.00000 46 A30 -0.01861 -0.01861 0.000001000.00000 47 D1 -0.02048 -0.02048 0.000001000.00000 48 D2 -0.01994 -0.01994 0.000001000.00000 49 D3 0.12309 0.12309 0.000001000.00000 50 D4 0.12364 0.12364 0.000001000.00000 51 D5 0.05900 0.05900 0.000001000.00000 52 D6 -0.01504 -0.01504 0.000001000.00000 53 D7 0.13289 0.13289 0.000001000.00000 54 D8 0.05459 0.05459 0.000001000.00000 55 D9 -0.01945 -0.01945 0.000001000.00000 56 D10 0.12848 0.12848 0.000001000.00000 57 D11 0.00114 0.00114 0.000001000.00000 58 D12 -0.00089 -0.00089 0.000001000.00000 59 D13 0.01409 0.01409 0.000001000.00000 60 D14 0.00321 0.00321 0.000001000.00000 61 D15 0.00118 0.00118 0.000001000.00000 62 D16 0.01615 0.01615 0.000001000.00000 63 D17 -0.01180 -0.01180 0.000001000.00000 64 D18 -0.01383 -0.01383 0.000001000.00000 65 D19 0.00114 0.00114 0.000001000.00000 66 D20 -0.05905 -0.05905 0.000001000.00000 67 D21 -0.05465 -0.05465 0.000001000.00000 68 D22 0.01500 0.01500 0.000001000.00000 69 D23 0.01939 0.01939 0.000001000.00000 70 D24 -0.13289 -0.13289 0.000001000.00000 71 D25 -0.12850 -0.12850 0.000001000.00000 72 D26 0.02044 0.02044 0.000001000.00000 73 D27 -0.12312 -0.12312 0.000001000.00000 74 D28 0.01992 0.01992 0.000001000.00000 75 D29 -0.12364 -0.12364 0.000001000.00000 76 D30 0.08148 0.08148 0.000001000.00000 77 D31 0.08202 0.08202 0.000001000.00000 78 D32 0.00070 0.00070 0.000001000.00000 79 D33 0.00933 0.00933 0.000001000.00000 80 D34 0.01654 0.01654 0.000001000.00000 81 D35 -0.00747 -0.00747 0.000001000.00000 82 D36 0.00116 0.00116 0.000001000.00000 83 D37 0.00837 0.00837 0.000001000.00000 84 D38 -0.01520 -0.01520 0.000001000.00000 85 D39 -0.00657 -0.00657 0.000001000.00000 86 D40 0.00064 0.00064 0.000001000.00000 87 D41 -0.08241 -0.08241 0.000001000.00000 88 D42 -0.08293 -0.08293 0.000001000.00000 RFO step: Lambda0=5.984716702D-04 Lambda=-1.70574503D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.04197321 RMS(Int)= 0.00077912 Iteration 2 RMS(Cart)= 0.00102517 RMS(Int)= 0.00034535 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00034535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60208 -0.01924 0.00000 -0.00686 -0.00686 2.59521 R2 2.03441 -0.00328 0.00000 -0.00047 -0.00047 2.03394 R3 2.03431 -0.00153 0.00000 -0.00196 -0.00196 2.03235 R4 2.65899 -0.01632 0.00000 -0.01307 -0.01307 2.64592 R5 2.03147 -0.00315 0.00000 0.00036 0.00036 2.03183 R6 4.89695 -0.01582 0.00000 -0.10079 -0.10063 4.79631 R7 2.03504 -0.00321 0.00000 -0.00165 -0.00165 2.03338 R8 2.03427 -0.00197 0.00000 -0.00245 -0.00245 2.03182 R9 2.65858 -0.01621 0.00000 -0.01294 -0.01293 2.64565 R10 2.03504 -0.00321 0.00000 -0.00166 -0.00166 2.03338 R11 2.03426 -0.00197 0.00000 -0.00244 -0.00244 2.03182 R12 2.60221 -0.01918 0.00000 -0.00688 -0.00689 2.59532 R13 2.03148 -0.00315 0.00000 0.00035 0.00035 2.03183 R14 2.03438 -0.00330 0.00000 -0.00047 -0.00047 2.03391 R15 2.03432 -0.00152 0.00000 -0.00196 -0.00196 2.03236 R16 5.07870 -0.00109 0.00000 -0.15306 -0.15322 4.92549 A1 2.10560 -0.00262 0.00000 -0.00081 -0.00051 2.10510 A2 2.09337 0.00248 0.00000 0.00327 0.00370 2.09707 A3 1.99713 0.00343 0.00000 0.00574 0.00495 2.00208 A4 2.05589 0.02886 0.00000 0.02157 0.02132 2.07722 A5 2.17656 -0.02281 0.00000 -0.02785 -0.02799 2.14857 A6 2.04808 -0.00652 0.00000 0.00365 0.00338 2.05146 A7 1.57545 0.00811 0.00000 0.02650 0.02594 1.60139 A8 2.08327 -0.00147 0.00000 -0.00006 0.00016 2.08343 A9 2.08336 0.00096 0.00000 0.00512 0.00543 2.08879 A10 1.74379 -0.00834 0.00000 -0.02699 -0.02688 1.71691 A11 1.84668 -0.00524 0.00000 -0.03146 -0.03142 1.81526 A12 2.00189 0.00304 0.00000 0.01047 0.00962 2.01151 A13 1.57488 0.00812 0.00000 0.02681 0.02626 1.60114 A14 1.74409 -0.00834 0.00000 -0.02715 -0.02704 1.71704 A15 1.84663 -0.00526 0.00000 -0.03149 -0.03144 1.81519 A16 2.08316 -0.00151 0.00000 -0.00014 0.00008 2.08324 A17 2.08377 0.00099 0.00000 0.00508 0.00538 2.08915 A18 2.00175 0.00305 0.00000 0.01052 0.00967 2.01142 A19 2.05548 0.02886 0.00000 0.02156 0.02132 2.07681 A20 2.04827 -0.00653 0.00000 0.00363 0.00336 2.05163 A21 2.17677 -0.02280 0.00000 -0.02782 -0.02797 2.14881 A22 2.10588 -0.00258 0.00000 -0.00080 -0.00050 2.10538 A23 2.09295 0.00249 0.00000 0.00336 0.00379 2.09673 A24 1.99720 0.00340 0.00000 0.00569 0.00491 2.00211 A25 1.53881 0.00528 0.00000 0.03748 0.03693 1.57573 A26 1.70748 -0.00818 0.00000 -0.02713 -0.02733 1.68015 A27 1.86371 -0.00524 0.00000 -0.03041 -0.03012 1.83359 A28 1.54186 0.00514 0.00000 0.03690 0.03634 1.57819 A29 1.70311 -0.00812 0.00000 -0.02660 -0.02679 1.67632 A30 1.86515 -0.00521 0.00000 -0.03049 -0.03020 1.83495 D1 -0.12700 -0.00434 0.00000 -0.03978 -0.03968 -0.16668 D2 3.09498 0.00287 0.00000 -0.00017 -0.00024 3.09474 D3 -2.80823 -0.01343 0.00000 -0.06169 -0.06179 -2.87001 D4 0.41375 -0.00622 0.00000 -0.02208 -0.02234 0.39141 D5 -1.60282 0.00981 0.00000 0.05583 0.05610 -1.54672 D6 0.16945 0.00468 0.00000 0.03993 0.04004 0.20950 D7 2.78891 0.01090 0.00000 0.07570 0.07609 2.86500 D8 1.46439 0.00222 0.00000 0.01761 0.01731 1.48170 D9 -3.04652 -0.00291 0.00000 0.00171 0.00125 -3.04527 D10 -0.42706 0.00331 0.00000 0.03748 0.03730 -0.38976 D11 -0.00319 0.00004 0.00000 0.00051 0.00050 -0.00269 D12 2.08937 -0.00072 0.00000 0.00297 0.00268 2.09205 D13 -2.11059 -0.00279 0.00000 -0.00829 -0.00791 -2.11850 D14 -2.09595 0.00077 0.00000 -0.00199 -0.00170 -2.09765 D15 -0.00339 0.00001 0.00000 0.00048 0.00048 -0.00291 D16 2.07984 -0.00206 0.00000 -0.01078 -0.01011 2.06973 D17 2.10396 0.00284 0.00000 0.00924 0.00887 2.11283 D18 -2.08666 0.00207 0.00000 0.01171 0.01104 -2.07562 D19 -0.00343 0.00001 0.00000 0.00045 0.00045 -0.00298 D20 1.60303 -0.00979 0.00000 -0.05580 -0.05607 1.54696 D21 -1.46399 -0.00219 0.00000 -0.01769 -0.01739 -1.48138 D22 -0.16925 -0.00466 0.00000 -0.03988 -0.04000 -0.20925 D23 3.04691 0.00294 0.00000 -0.00177 -0.00132 3.04559 D24 -2.78902 -0.01089 0.00000 -0.07552 -0.07591 -2.86493 D25 0.42714 -0.00329 0.00000 -0.03741 -0.03723 0.38991 D26 0.12743 0.00437 0.00000 0.03974 0.03964 0.16708 D27 2.80849 0.01348 0.00000 0.06175 0.06185 2.87034 D28 -3.09475 -0.00285 0.00000 0.00025 0.00032 -3.09443 D29 -0.41369 0.00627 0.00000 0.02226 0.02252 -0.39117 D30 1.58376 -0.01086 0.00000 -0.04913 -0.04954 1.53422 D31 -1.47745 -0.00365 0.00000 -0.00952 -0.01010 -1.48755 D32 -0.00267 0.00002 0.00000 0.00037 0.00037 -0.00229 D33 -2.10955 0.00229 0.00000 -0.00269 -0.00237 -2.11191 D34 2.10634 0.00361 0.00000 0.01182 0.01145 2.11779 D35 2.10370 -0.00224 0.00000 0.00363 0.00330 2.10700 D36 -0.00318 0.00003 0.00000 0.00057 0.00056 -0.00262 D37 -2.07047 0.00135 0.00000 0.01507 0.01437 -2.05610 D38 -2.11090 -0.00359 0.00000 -0.01119 -0.01081 -2.12171 D39 2.06540 -0.00133 0.00000 -0.01425 -0.01355 2.05186 D40 -0.00189 0.00000 0.00000 0.00026 0.00026 -0.00163 D41 -1.58006 0.01089 0.00000 0.04881 0.04921 -1.53085 D42 1.48095 0.00367 0.00000 0.00931 0.00988 1.49083 Item Value Threshold Converged? Maximum Force 0.028859 0.000450 NO RMS Force 0.008508 0.000300 NO Maximum Displacement 0.104670 0.001800 NO RMS Displacement 0.042226 0.001200 NO Predicted change in Energy=-1.366486D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357340 -0.754410 1.151325 2 6 0 -1.318319 -1.520486 1.619929 3 6 0 -0.058817 -1.396042 1.021079 4 6 0 -0.615332 -3.175824 -0.700728 5 6 0 -1.892052 -3.362714 -0.157496 6 6 0 -2.929326 -2.586091 -0.612589 7 1 0 -2.179117 0.037614 0.444653 8 1 0 -3.252237 -0.641424 1.737022 9 1 0 -1.444253 -2.293246 2.356834 10 1 0 0.126470 -0.578237 0.346777 11 1 0 0.809911 -1.782330 1.523203 12 1 0 -0.501773 -2.577048 -1.587516 13 1 0 0.141135 -3.925609 -0.553697 14 1 0 -1.984757 -4.038199 0.673876 15 1 0 -2.804403 -1.955279 -1.475657 16 1 0 -3.946261 -2.867941 -0.405080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373328 0.000000 3 C 2.389951 1.400161 0.000000 4 C 3.511117 2.935947 2.538100 0.000000 5 C 2.955124 2.623398 2.935573 1.400016 0.000000 6 C 2.606456 2.952117 3.510685 2.389586 1.373386 7 H 1.076313 2.133055 2.623606 3.752800 3.465144 8 H 1.075476 2.127558 3.358564 4.395347 3.583954 9 H 2.157545 1.075197 2.123358 3.288578 2.768781 10 H 2.616801 2.143866 1.076020 2.897412 3.475923 11 H 3.350581 2.146457 1.075191 2.986472 3.552882 12 H 3.777087 3.474301 2.897542 1.076020 2.143619 13 H 4.382463 3.555175 2.986404 1.075192 2.146550 14 H 3.339169 2.770927 3.287976 2.123335 1.075199 15 H 2.922839 3.461235 3.752956 2.623409 2.133262 16 H 3.068237 3.580835 4.394614 3.358167 2.127409 6 7 8 9 10 6 C 0.000000 7 H 2.926500 0.000000 8 H 3.067030 1.811877 0.000000 9 H 3.332968 3.103123 2.526161 0.000000 10 H 3.780179 2.388428 3.654099 3.073883 0.000000 11 H 4.380585 3.661933 4.224740 2.457078 1.816840 12 H 2.616023 3.712095 4.729085 4.065305 2.851565 13 H 3.350449 4.699725 5.248642 3.694490 3.466406 14 H 2.157735 4.086878 3.778209 2.483818 4.066400 15 H 1.076298 2.837287 3.499726 4.080713 3.715849 16 H 1.075479 3.505295 3.166646 3.770741 4.732354 11 12 13 14 15 11 H 0.000000 12 H 3.468236 0.000000 13 H 3.058500 1.816791 0.000000 14 H 3.690592 3.073775 2.457443 0.000000 15 H 4.699610 2.387721 3.661749 3.103364 0.000000 16 H 5.245760 3.653391 4.224636 2.526093 1.811885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304784 -1.191108 -0.209042 2 6 0 -1.311115 -0.010736 0.492893 3 6 0 -1.267985 1.198559 -0.211520 4 6 0 1.270111 1.195903 -0.214974 5 6 0 1.312283 -0.011466 0.492504 6 6 0 1.301670 -1.193460 -0.206757 7 1 0 -1.421313 -1.193142 -1.279027 8 1 0 -1.585423 -2.109308 0.275517 9 1 0 -1.240020 0.035474 1.564741 10 1 0 -1.426095 1.195279 -1.275855 11 1 0 -1.526586 2.115005 0.287767 12 1 0 1.425461 1.189194 -1.279700 13 1 0 1.531905 2.113307 0.280881 14 1 0 1.243797 0.037588 1.564398 15 1 0 1.415968 -1.198506 -1.276956 16 1 0 1.581220 -2.111042 0.279610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5108269 3.1289430 2.1598117 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3752477526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.562957922 A.U. after 11 cycles Convg = 0.9998D-08 -V/T = 2.0028 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 -0.001787093 -0.012965115 0.013804493 2 6 0.020771435 0.038084039 -0.012729175 3 6 -0.012399806 -0.020838611 -0.000753295 4 6 -0.004424128 0.004139975 0.023471482 5 6 0.010668057 0.006419357 -0.043408975 6 6 -0.001734375 -0.012749864 0.013892979 7 1 0.001601763 -0.004640529 -0.000504123 8 1 -0.004468599 -0.008373314 -0.007246298 9 1 -0.004705618 0.006276198 0.002149241 10 1 -0.001702013 -0.003369887 -0.000712421 11 1 -0.001175867 -0.006592842 -0.005979130 12 1 -0.000264532 0.001155011 0.003666873 13 1 0.002731874 0.005938892 0.006160478 14 1 -0.006831403 -0.000504657 -0.004387010 15 1 0.003044289 -0.000147789 0.003862906 16 1 0.000676014 0.008169138 0.008711974 ------------------------------------------------------------------- Cartesian Forces: Max 0.043408975 RMS 0.011759146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021951061 RMS 0.006824004 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.07067 0.00604 0.00713 0.01775 0.01943 Eigenvalues --- 0.02045 0.03677 0.04742 0.04870 0.05469 Eigenvalues --- 0.05596 0.05676 0.06267 0.06413 0.07163 Eigenvalues --- 0.07371 0.07475 0.07802 0.07996 0.08178 Eigenvalues --- 0.08484 0.09835 0.11138 0.13207 0.15815 Eigenvalues --- 0.15838 0.17189 0.25321 0.36030 0.36030 Eigenvalues --- 0.36031 0.36046 0.36059 0.36060 0.36060 Eigenvalues --- 0.36131 0.36368 0.36632 0.39715 0.39797 Eigenvalues --- 0.41323 0.436601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R9 A25 1 0.69148 -0.51247 -0.12413 -0.12398 0.11845 A28 R12 R1 D7 D24 1 0.11771 0.11498 0.11472 0.11243 -0.11234 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04662 0.11472 -0.00758 -0.07067 2 R2 0.00238 -0.00421 0.00083 0.00604 3 R3 0.00287 0.00285 -0.02883 0.00713 4 R4 -0.04899 -0.12413 0.00002 0.01775 5 R5 -0.00009 -0.00768 0.00004 0.01943 6 R6 0.62679 0.69148 -0.00182 0.02045 7 R7 -0.00273 -0.00210 -0.00003 0.03677 8 R8 -0.00328 0.00179 0.00989 0.04742 9 R9 -0.04881 -0.12398 -0.00002 0.04870 10 R10 -0.00273 -0.00211 0.01286 0.05469 11 R11 -0.00328 0.00179 -0.00881 0.05596 12 R12 0.04659 0.11498 -0.00004 0.05676 13 R13 -0.00009 -0.00771 -0.00009 0.06267 14 R14 0.00238 -0.00423 0.00096 0.06413 15 R15 0.00287 0.00288 0.00009 0.07163 16 R16 -0.59027 -0.51247 -0.00177 0.07371 17 A1 -0.02424 -0.03176 -0.00001 0.07475 18 A2 -0.01548 -0.01777 0.00319 0.07802 19 A3 -0.01344 -0.00734 -0.00006 0.07996 20 A4 0.06118 0.02645 -0.01088 0.08178 21 A5 -0.06871 -0.02130 -0.00574 0.08484 22 A6 0.00736 -0.00584 0.00001 0.09835 23 A7 -0.12295 -0.10986 -0.01032 0.11138 24 A8 0.02147 0.01992 0.00001 0.13207 25 A9 0.02530 0.02737 0.01026 0.15815 26 A10 -0.00457 -0.00932 -0.00025 0.15838 27 A11 -0.00596 0.02037 0.00009 0.17189 28 A12 0.01676 0.00024 0.04140 0.25321 29 A13 -0.12275 -0.11025 -0.00001 0.36030 30 A14 -0.00472 -0.00895 0.00000 0.36030 31 A15 -0.00594 0.02029 -0.00056 0.36031 32 A16 0.02150 0.01997 -0.00462 0.36046 33 A17 0.02520 0.02745 -0.00016 0.36059 34 A18 0.01677 0.00015 0.00000 0.36060 35 A19 0.06120 0.02639 -0.00001 0.36060 36 A20 0.00736 -0.00581 -0.00319 0.36131 37 A21 -0.06873 -0.02126 0.00000 0.36368 38 A22 -0.02433 -0.03191 -0.00927 0.36632 39 A23 -0.01548 -0.01770 -0.00403 0.39715 40 A24 -0.01336 -0.00733 -0.00147 0.39797 41 A25 0.10908 0.11845 -0.00009 0.41323 42 A26 0.03113 0.03392 -0.02524 0.43660 43 A27 -0.01701 -0.02148 0.000001000.00000 44 A28 0.10814 0.11771 0.000001000.00000 45 A29 0.03236 0.03518 0.000001000.00000 46 A30 -0.01733 -0.02191 0.000001000.00000 47 D1 -0.02137 -0.04855 0.000001000.00000 48 D2 -0.02059 -0.04130 0.000001000.00000 49 D3 0.12187 0.10295 0.000001000.00000 50 D4 0.12264 0.11019 0.000001000.00000 51 D5 0.05870 0.07539 0.000001000.00000 52 D6 -0.01475 0.00380 0.000001000.00000 53 D7 0.13491 0.11243 0.000001000.00000 54 D8 0.05244 0.06731 0.000001000.00000 55 D9 -0.02101 -0.00428 0.000001000.00000 56 D10 0.12865 0.10436 0.000001000.00000 57 D11 0.00113 0.00053 0.000001000.00000 58 D12 -0.00059 -0.00091 0.000001000.00000 59 D13 0.01390 0.00217 0.000001000.00000 60 D14 0.00290 0.00199 0.000001000.00000 61 D15 0.00119 0.00055 0.000001000.00000 62 D16 0.01568 0.00363 0.000001000.00000 63 D17 -0.01162 -0.00107 0.000001000.00000 64 D18 -0.01334 -0.00251 0.000001000.00000 65 D19 0.00115 0.00057 0.000001000.00000 66 D20 -0.05878 -0.07493 0.000001000.00000 67 D21 -0.05253 -0.06705 0.000001000.00000 68 D22 0.01470 -0.00358 0.000001000.00000 69 D23 0.02094 0.00430 0.000001000.00000 70 D24 -0.13492 -0.11234 0.000001000.00000 71 D25 -0.12868 -0.10446 0.000001000.00000 72 D26 0.02131 0.04860 0.000001000.00000 73 D27 -0.12189 -0.10304 0.000001000.00000 74 D28 0.02056 0.04155 0.000001000.00000 75 D29 -0.12264 -0.11008 0.000001000.00000 76 D30 0.07807 0.05911 0.000001000.00000 77 D31 0.07884 0.06635 0.000001000.00000 78 D32 0.00072 0.00018 0.000001000.00000 79 D33 0.00910 0.01477 0.000001000.00000 80 D34 0.01622 0.01563 0.000001000.00000 81 D35 -0.00723 -0.01393 0.000001000.00000 82 D36 0.00115 0.00066 0.000001000.00000 83 D37 0.00827 0.00152 0.000001000.00000 84 D38 -0.01485 -0.01522 0.000001000.00000 85 D39 -0.00648 -0.00063 0.000001000.00000 86 D40 0.00065 0.00023 0.000001000.00000 87 D41 -0.07902 -0.06011 0.000001000.00000 88 D42 -0.07977 -0.06715 0.000001000.00000 RFO step: Lambda0=8.047697277D-04 Lambda=-3.43722466D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.04241757 RMS(Int)= 0.00091648 Iteration 2 RMS(Cart)= 0.00120010 RMS(Int)= 0.00039095 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00039095 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59521 -0.01303 0.00000 -0.00222 -0.00222 2.59299 R2 2.03394 -0.00282 0.00000 -0.00195 -0.00195 2.03199 R3 2.03235 -0.00111 0.00000 -0.00185 -0.00185 2.03050 R4 2.64592 -0.01374 0.00000 -0.02058 -0.02057 2.62535 R5 2.03183 -0.00249 0.00000 -0.00033 -0.00033 2.03150 R6 4.79631 -0.01473 0.00000 -0.08634 -0.08612 4.71020 R7 2.03338 -0.00241 0.00000 -0.00178 -0.00178 2.03161 R8 2.03182 -0.00137 0.00000 -0.00216 -0.00216 2.02965 R9 2.64565 -0.01366 0.00000 -0.02045 -0.02043 2.62521 R10 2.03338 -0.00241 0.00000 -0.00177 -0.00177 2.03161 R11 2.03182 -0.00138 0.00000 -0.00217 -0.00217 2.02965 R12 2.59532 -0.01299 0.00000 -0.00223 -0.00225 2.59308 R13 2.03183 -0.00249 0.00000 -0.00034 -0.00034 2.03150 R14 2.03391 -0.00283 0.00000 -0.00195 -0.00195 2.03195 R15 2.03236 -0.00110 0.00000 -0.00185 -0.00185 2.03051 R16 4.92549 -0.00295 0.00000 -0.15058 -0.15080 4.77469 A1 2.10510 -0.00208 0.00000 -0.00533 -0.00492 2.10018 A2 2.09707 0.00212 0.00000 0.00440 0.00483 2.10190 A3 2.00208 0.00262 0.00000 0.00809 0.00727 2.00935 A4 2.07722 0.02195 0.00000 0.02508 0.02476 2.10197 A5 2.14857 -0.01743 0.00000 -0.03041 -0.03049 2.11809 A6 2.05146 -0.00512 0.00000 0.00137 0.00112 2.05258 A7 1.60139 0.00634 0.00000 0.02738 0.02664 1.62803 A8 2.08343 -0.00088 0.00000 0.00063 0.00091 2.08433 A9 2.08879 0.00090 0.00000 0.00589 0.00614 2.09493 A10 1.71691 -0.00726 0.00000 -0.03505 -0.03486 1.68205 A11 1.81526 -0.00370 0.00000 -0.02418 -0.02408 1.79118 A12 2.01151 0.00200 0.00000 0.00788 0.00700 2.01851 A13 1.60114 0.00635 0.00000 0.02759 0.02685 1.62799 A14 1.71704 -0.00726 0.00000 -0.03510 -0.03492 1.68213 A15 1.81519 -0.00372 0.00000 -0.02429 -0.02419 1.79100 A16 2.08324 -0.00091 0.00000 0.00052 0.00080 2.08404 A17 2.08915 0.00093 0.00000 0.00593 0.00618 2.09533 A18 2.01142 0.00200 0.00000 0.00792 0.00703 2.01845 A19 2.07681 0.02195 0.00000 0.02508 0.02477 2.10157 A20 2.05163 -0.00512 0.00000 0.00137 0.00112 2.05275 A21 2.14881 -0.01743 0.00000 -0.03041 -0.03049 2.11831 A22 2.10538 -0.00206 0.00000 -0.00531 -0.00491 2.10047 A23 2.09673 0.00213 0.00000 0.00445 0.00487 2.10161 A24 2.00211 0.00260 0.00000 0.00802 0.00721 2.00932 A25 1.57573 0.00413 0.00000 0.04043 0.03959 1.61533 A26 1.68015 -0.00724 0.00000 -0.03262 -0.03269 1.64746 A27 1.83359 -0.00379 0.00000 -0.02739 -0.02696 1.80663 A28 1.57819 0.00401 0.00000 0.03987 0.03902 1.61721 A29 1.67632 -0.00717 0.00000 -0.03198 -0.03205 1.64427 A30 1.83495 -0.00376 0.00000 -0.02747 -0.02703 1.80793 D1 -0.16668 -0.00398 0.00000 -0.04025 -0.04015 -0.20683 D2 3.09474 0.00229 0.00000 -0.00069 -0.00069 3.09405 D3 -2.87001 -0.01163 0.00000 -0.06109 -0.06127 -2.93128 D4 0.39141 -0.00536 0.00000 -0.02153 -0.02181 0.36960 D5 -1.54672 0.00915 0.00000 0.06241 0.06270 -1.48402 D6 0.20950 0.00430 0.00000 0.03784 0.03795 0.24745 D7 2.86500 0.00945 0.00000 0.07287 0.07327 2.93828 D8 1.48170 0.00225 0.00000 0.02273 0.02243 1.50413 D9 -3.04527 -0.00260 0.00000 -0.00184 -0.00232 -3.04759 D10 -0.38976 0.00255 0.00000 0.03319 0.03301 -0.35676 D11 -0.00269 0.00004 0.00000 0.00032 0.00031 -0.00238 D12 2.09205 -0.00057 0.00000 0.00180 0.00144 2.09349 D13 -2.11850 -0.00221 0.00000 -0.00991 -0.00958 -2.12808 D14 -2.09765 0.00062 0.00000 -0.00125 -0.00089 -2.09854 D15 -0.00291 0.00001 0.00000 0.00024 0.00024 -0.00267 D16 2.06973 -0.00163 0.00000 -0.01147 -0.01078 2.05895 D17 2.11283 0.00225 0.00000 0.01046 0.01012 2.12295 D18 -2.07562 0.00164 0.00000 0.01195 0.01125 -2.06437 D19 -0.00298 0.00001 0.00000 0.00023 0.00023 -0.00275 D20 1.54696 -0.00913 0.00000 -0.06219 -0.06248 1.48448 D21 -1.48138 -0.00222 0.00000 -0.02259 -0.02229 -1.50368 D22 -0.20925 -0.00429 0.00000 -0.03765 -0.03777 -0.24702 D23 3.04559 0.00262 0.00000 0.00194 0.00242 3.04801 D24 -2.86493 -0.00945 0.00000 -0.07263 -0.07304 -2.93797 D25 0.38991 -0.00253 0.00000 -0.03304 -0.03285 0.35706 D26 0.16708 0.00400 0.00000 0.04042 0.04031 0.20738 D27 2.87034 0.01167 0.00000 0.06122 0.06140 2.93174 D28 -3.09443 -0.00227 0.00000 0.00094 0.00094 -3.09349 D29 -0.39117 0.00539 0.00000 0.02175 0.02203 -0.36913 D30 1.53422 -0.01011 0.00000 -0.05453 -0.05510 1.47912 D31 -1.48755 -0.00385 0.00000 -0.01497 -0.01565 -1.50320 D32 -0.00229 0.00002 0.00000 0.00019 0.00020 -0.00210 D33 -2.11191 0.00210 0.00000 0.00275 0.00316 -2.10875 D34 2.11779 0.00289 0.00000 0.01290 0.01257 2.13036 D35 2.10700 -0.00205 0.00000 -0.00222 -0.00263 2.10437 D36 -0.00262 0.00002 0.00000 0.00034 0.00033 -0.00229 D37 -2.05610 0.00082 0.00000 0.01049 0.00974 -2.04636 D38 -2.12171 -0.00287 0.00000 -0.01263 -0.01229 -2.13400 D39 2.05186 -0.00080 0.00000 -0.01008 -0.00933 2.04252 D40 -0.00163 0.00000 0.00000 0.00008 0.00008 -0.00155 D41 -1.53085 0.01013 0.00000 0.05428 0.05485 -1.47600 D42 1.49083 0.00385 0.00000 0.01481 0.01548 1.50631 Item Value Threshold Converged? Maximum Force 0.021951 0.000450 NO RMS Force 0.006824 0.000300 NO Maximum Displacement 0.104519 0.001800 NO RMS Displacement 0.042695 0.001200 NO Predicted change in Energy=-1.210624D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.369715 -0.784833 1.127771 2 6 0 -1.306616 -1.501264 1.617000 3 6 0 -0.060612 -1.415678 1.008531 4 6 0 -0.607251 -3.163588 -0.682236 5 6 0 -1.886878 -3.362906 -0.179534 6 6 0 -2.924278 -2.560147 -0.582408 7 1 0 -2.213349 -0.012098 0.396566 8 1 0 -3.275055 -0.695500 1.699538 9 1 0 -1.438365 -2.247440 2.379586 10 1 0 0.130620 -0.625176 0.305443 11 1 0 0.804975 -1.823491 1.496409 12 1 0 -0.471143 -2.539798 -1.547199 13 1 0 0.157125 -3.899268 -0.514668 14 1 0 -2.000970 -4.060421 0.630483 15 1 0 -2.805656 -1.899970 -1.422816 16 1 0 -3.939301 -2.825689 -0.350532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372151 0.000000 3 C 2.396693 1.389275 0.000000 4 C 3.469998 2.922143 2.492529 0.000000 5 C 2.930638 2.651405 2.922061 1.389203 0.000000 6 C 2.526656 2.928388 3.470083 2.396398 1.372198 7 H 1.075281 2.128201 2.641744 3.698007 3.415610 8 H 1.074495 2.128573 3.365827 4.345283 3.545842 9 H 2.138615 1.075023 2.114195 3.302247 2.827458 10 H 2.636928 2.133860 1.075080 2.821968 3.435210 11 H 3.360559 2.139436 1.074047 2.921769 3.524862 12 H 3.720207 3.433471 2.822045 1.075081 2.133617 13 H 4.333847 3.526609 2.921603 1.074046 2.139615 14 H 3.333579 2.829245 3.301905 2.114236 1.075021 15 H 2.817636 3.412707 3.698818 2.641624 2.128399 16 H 2.968851 3.543490 4.345045 3.365526 2.128446 6 7 8 9 10 6 C 0.000000 7 H 2.820703 0.000000 8 H 2.967697 1.814385 0.000000 9 H 3.328533 3.087025 2.498883 0.000000 10 H 3.723546 2.424533 3.680635 3.065212 0.000000 11 H 4.332605 3.687963 4.237956 2.447919 1.819097 12 H 2.636116 3.633562 4.669546 4.054705 2.731333 13 H 3.360488 4.643230 5.191021 3.694703 3.375346 14 H 2.138790 4.060633 3.753514 2.581237 4.055889 15 H 1.075263 2.687944 3.379375 4.055673 3.637815 16 H 1.074501 3.384282 3.030134 3.747346 4.672989 11 12 13 14 15 11 H 0.000000 12 H 3.377147 0.000000 13 H 2.961923 1.819065 0.000000 14 H 3.691478 3.065120 2.448411 0.000000 15 H 4.643746 2.423799 3.687818 3.087248 0.000000 16 H 5.188810 3.679927 4.237950 2.498816 1.814360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264237 -1.196165 -0.202978 2 6 0 -1.325220 -0.006443 0.477934 3 6 0 -1.245765 1.200456 -0.205561 4 6 0 1.246761 1.198776 -0.208565 5 6 0 1.326185 -0.006542 0.477573 6 6 0 1.262418 -1.197558 -0.200912 7 1 0 -1.345720 -1.213058 -1.275035 8 1 0 -1.516210 -2.117935 0.288334 9 1 0 -1.289035 0.025967 1.551859 10 1 0 -1.366403 1.211386 -1.273795 11 1 0 -1.479333 2.119849 0.298164 12 1 0 1.364924 1.206690 -1.277103 13 1 0 1.482584 2.119272 0.292084 14 1 0 1.292201 0.028253 1.551493 15 1 0 1.342221 -1.216999 -1.273033 16 1 0 1.513922 -2.118563 0.292087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5055408 3.2232556 2.1924711 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.6237090949 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.575001782 A.U. after 12 cycles Convg = 0.2838D-08 -V/T = 2.0025 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 -0.003620036 -0.011860139 0.005754676 2 6 0.015770417 0.028029703 -0.007080179 3 6 -0.009498872 -0.016836259 -0.002548089 4 6 -0.002561091 0.005036018 0.018649996 5 6 0.007645856 0.002400723 -0.031914637 6 6 -0.001340267 -0.004495520 0.012749053 7 1 0.001167507 -0.002802283 -0.000139866 8 1 -0.003067820 -0.006722206 -0.005387351 9 1 -0.003112898 0.004968653 0.002375355 10 1 -0.000786578 -0.002430234 -0.000724563 11 1 -0.000882257 -0.005260738 -0.004681949 12 1 0.000278951 0.000895314 0.002493107 13 1 0.002197193 0.004632944 0.004909719 14 1 -0.005053681 -0.001226170 -0.003601470 15 1 0.001977435 -0.000325041 0.002270798 16 1 0.000886140 0.005995233 0.006875400 ------------------------------------------------------------------- Cartesian Forces: Max 0.031914637 RMS 0.008755472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014280405 RMS 0.004948735 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.07086 0.00601 0.00857 0.01739 0.01955 Eigenvalues --- 0.02061 0.03671 0.04755 0.05006 0.05499 Eigenvalues --- 0.05574 0.05680 0.06342 0.06478 0.07202 Eigenvalues --- 0.07396 0.07524 0.07811 0.07960 0.08149 Eigenvalues --- 0.08607 0.09550 0.11139 0.13501 0.15724 Eigenvalues --- 0.15751 0.17586 0.25405 0.36030 0.36030 Eigenvalues --- 0.36031 0.36046 0.36060 0.36060 0.36060 Eigenvalues --- 0.36131 0.36368 0.36636 0.39694 0.39787 Eigenvalues --- 0.41358 0.437461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R9 A25 1 0.69425 -0.51317 -0.12397 -0.12384 0.11742 A28 R12 R1 D7 D24 1 0.11668 0.11570 0.11544 0.11082 -0.11076 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04648 0.11544 -0.00461 -0.07086 2 R2 0.00238 -0.00415 0.00010 0.00601 3 R3 0.00288 0.00274 -0.02625 0.00857 4 R4 -0.04880 -0.12397 0.00003 0.01739 5 R5 -0.00007 -0.00751 0.00004 0.01955 6 R6 0.62814 0.69425 -0.00266 0.02061 7 R7 -0.00272 -0.00200 -0.00003 0.03671 8 R8 -0.00327 0.00184 0.00782 0.04755 9 R9 -0.04862 -0.12384 0.00003 0.05006 10 R10 -0.00272 -0.00202 -0.00685 0.05499 11 R11 -0.00327 0.00185 0.01060 0.05574 12 R12 0.04644 0.11570 -0.00006 0.05680 13 R13 -0.00007 -0.00753 -0.00003 0.06342 14 R14 0.00238 -0.00417 -0.00037 0.06478 15 R15 0.00288 0.00277 0.00007 0.07202 16 R16 -0.59217 -0.51317 -0.00323 0.07396 17 A1 -0.02347 -0.03069 -0.00001 0.07524 18 A2 -0.01435 -0.01762 0.00163 0.07811 19 A3 -0.01282 -0.00629 -0.00007 0.07960 20 A4 0.06010 0.02829 0.00870 0.08149 21 A5 -0.06704 -0.02238 0.00312 0.08607 22 A6 0.00677 -0.00682 0.00000 0.09550 23 A7 -0.12487 -0.10974 -0.00702 0.11139 24 A8 0.01942 0.01876 0.00000 0.13501 25 A9 0.02410 0.02567 0.00680 0.15724 26 A10 -0.00270 -0.00954 0.00009 0.15751 27 A11 -0.00543 0.02169 0.00006 0.17586 28 A12 0.01554 -0.00078 0.02707 0.25405 29 A13 -0.12467 -0.11016 -0.00001 0.36030 30 A14 -0.00288 -0.00916 0.00000 0.36030 31 A15 -0.00540 0.02162 -0.00026 0.36031 32 A16 0.01947 0.01882 -0.00294 0.36046 33 A17 0.02398 0.02574 0.00013 0.36060 34 A18 0.01556 -0.00086 0.00000 0.36060 35 A19 0.06013 0.02825 0.00001 0.36060 36 A20 0.00678 -0.00679 -0.00203 0.36131 37 A21 -0.06708 -0.02235 0.00000 0.36368 38 A22 -0.02360 -0.03085 -0.00582 0.36636 39 A23 -0.01433 -0.01754 -0.00112 0.39694 40 A24 -0.01271 -0.00627 -0.00313 0.39787 41 A25 0.10790 0.11742 -0.00005 0.41358 42 A26 0.03017 0.03313 -0.01525 0.43746 43 A27 -0.01516 -0.01860 0.000001000.00000 44 A28 0.10692 0.11668 0.000001000.00000 45 A29 0.03143 0.03440 0.000001000.00000 46 A30 -0.01548 -0.01905 0.000001000.00000 47 D1 -0.02169 -0.04978 0.000001000.00000 48 D2 -0.02116 -0.04235 0.000001000.00000 49 D3 0.12156 0.10293 0.000001000.00000 50 D4 0.12209 0.11036 0.000001000.00000 51 D5 0.05741 0.07426 0.000001000.00000 52 D6 -0.01533 0.00230 0.000001000.00000 53 D7 0.13568 0.11082 0.000001000.00000 54 D8 0.05003 0.06555 0.000001000.00000 55 D9 -0.02271 -0.00641 0.000001000.00000 56 D10 0.12830 0.10211 0.000001000.00000 57 D11 0.00112 0.00050 0.000001000.00000 58 D12 0.00025 0.00051 0.000001000.00000 59 D13 0.01442 0.00206 0.000001000.00000 60 D14 0.00204 0.00053 0.000001000.00000 61 D15 0.00118 0.00054 0.000001000.00000 62 D16 0.01534 0.00208 0.000001000.00000 63 D17 -0.01215 -0.00100 0.000001000.00000 64 D18 -0.01301 -0.00100 0.000001000.00000 65 D19 0.00115 0.00055 0.000001000.00000 66 D20 -0.05751 -0.07383 0.000001000.00000 67 D21 -0.05014 -0.06530 0.000001000.00000 68 D22 0.01526 -0.00212 0.000001000.00000 69 D23 0.02263 0.00641 0.000001000.00000 70 D24 -0.13570 -0.11076 0.000001000.00000 71 D25 -0.12833 -0.10223 0.000001000.00000 72 D26 0.02162 0.04982 0.000001000.00000 73 D27 -0.12157 -0.10299 0.000001000.00000 74 D28 0.02111 0.04258 0.000001000.00000 75 D29 -0.12209 -0.11024 0.000001000.00000 76 D30 0.07490 0.05510 0.000001000.00000 77 D31 0.07543 0.06253 0.000001000.00000 78 D32 0.00073 0.00020 0.000001000.00000 79 D33 0.00934 0.01471 0.000001000.00000 80 D34 0.01615 0.01458 0.000001000.00000 81 D35 -0.00748 -0.01390 0.000001000.00000 82 D36 0.00112 0.00061 0.000001000.00000 83 D37 0.00794 0.00048 0.000001000.00000 84 D38 -0.01478 -0.01415 0.000001000.00000 85 D39 -0.00617 0.00036 0.000001000.00000 86 D40 0.00064 0.00023 0.000001000.00000 87 D41 -0.07587 -0.05611 0.000001000.00000 88 D42 -0.07638 -0.06335 0.000001000.00000 RFO step: Lambda0=2.984192906D-04 Lambda=-2.70260564D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.04239108 RMS(Int)= 0.00074958 Iteration 2 RMS(Cart)= 0.00103508 RMS(Int)= 0.00029195 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00029195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59299 -0.00721 0.00000 0.00262 0.00261 2.59560 R2 2.03199 -0.00175 0.00000 -0.00095 -0.00095 2.03103 R3 2.03050 -0.00084 0.00000 -0.00178 -0.00178 2.02872 R4 2.62535 -0.00876 0.00000 -0.01354 -0.01353 2.61182 R5 2.03150 -0.00138 0.00000 0.00092 0.00092 2.03242 R6 4.71020 -0.01264 0.00000 -0.10792 -0.10776 4.60244 R7 2.03161 -0.00145 0.00000 -0.00077 -0.00077 2.03084 R8 2.02965 -0.00084 0.00000 -0.00139 -0.00139 2.02827 R9 2.62521 -0.00872 0.00000 -0.01350 -0.01348 2.61173 R10 2.03161 -0.00145 0.00000 -0.00076 -0.00076 2.03085 R11 2.02965 -0.00084 0.00000 -0.00140 -0.00140 2.02826 R12 2.59308 -0.00718 0.00000 0.00262 0.00260 2.59568 R13 2.03150 -0.00138 0.00000 0.00092 0.00092 2.03241 R14 2.03195 -0.00176 0.00000 -0.00095 -0.00095 2.03100 R15 2.03051 -0.00083 0.00000 -0.00178 -0.00178 2.02873 R16 4.77469 -0.00573 0.00000 -0.15595 -0.15611 4.61858 A1 2.10018 -0.00133 0.00000 -0.00360 -0.00324 2.09695 A2 2.10190 0.00146 0.00000 0.00221 0.00248 2.10437 A3 2.00935 0.00173 0.00000 0.00614 0.00555 2.01490 A4 2.10197 0.01427 0.00000 0.01510 0.01481 2.11678 A5 2.11809 -0.01173 0.00000 -0.02228 -0.02234 2.09575 A6 2.05258 -0.00319 0.00000 0.00241 0.00222 2.05480 A7 1.62803 0.00455 0.00000 0.02829 0.02777 1.65580 A8 2.08433 -0.00027 0.00000 0.00280 0.00308 2.08742 A9 2.09493 0.00074 0.00000 0.00465 0.00481 2.09974 A10 1.68205 -0.00599 0.00000 -0.03713 -0.03701 1.64503 A11 1.79118 -0.00248 0.00000 -0.01800 -0.01797 1.77321 A12 2.01851 0.00113 0.00000 0.00371 0.00299 2.02150 A13 1.62799 0.00456 0.00000 0.02840 0.02789 1.65588 A14 1.68213 -0.00599 0.00000 -0.03711 -0.03700 1.64513 A15 1.79100 -0.00249 0.00000 -0.01811 -0.01808 1.77292 A16 2.08404 -0.00029 0.00000 0.00272 0.00301 2.08705 A17 2.09533 0.00076 0.00000 0.00468 0.00484 2.10018 A18 2.01845 0.00113 0.00000 0.00374 0.00302 2.02147 A19 2.10157 0.01428 0.00000 0.01515 0.01486 2.11643 A20 2.05275 -0.00319 0.00000 0.00240 0.00221 2.05496 A21 2.11831 -0.01173 0.00000 -0.02231 -0.02236 2.09595 A22 2.10047 -0.00133 0.00000 -0.00360 -0.00325 2.09721 A23 2.10161 0.00147 0.00000 0.00224 0.00251 2.10412 A24 2.00932 0.00172 0.00000 0.00609 0.00550 2.01483 A25 1.61533 0.00325 0.00000 0.03785 0.03722 1.65255 A26 1.64746 -0.00575 0.00000 -0.03107 -0.03110 1.61636 A27 1.80663 -0.00254 0.00000 -0.02098 -0.02067 1.78596 A28 1.61721 0.00316 0.00000 0.03736 0.03673 1.65394 A29 1.64427 -0.00568 0.00000 -0.03041 -0.03043 1.61385 A30 1.80793 -0.00254 0.00000 -0.02109 -0.02078 1.78715 D1 -0.20683 -0.00373 0.00000 -0.04292 -0.04285 -0.24967 D2 3.09405 0.00137 0.00000 -0.00742 -0.00742 3.08663 D3 -2.93128 -0.00928 0.00000 -0.05749 -0.05761 -2.98889 D4 0.36960 -0.00417 0.00000 -0.02200 -0.02219 0.34741 D5 -1.48402 0.00800 0.00000 0.06241 0.06261 -1.42142 D6 0.24745 0.00366 0.00000 0.03627 0.03635 0.28380 D7 2.93828 0.00792 0.00000 0.06499 0.06524 3.00352 D8 1.50413 0.00224 0.00000 0.02594 0.02575 1.52988 D9 -3.04759 -0.00210 0.00000 -0.00020 -0.00051 -3.04809 D10 -0.35676 0.00216 0.00000 0.02853 0.02839 -0.32837 D11 -0.00238 0.00003 0.00000 0.00026 0.00026 -0.00212 D12 2.09349 -0.00031 0.00000 0.00277 0.00241 2.09590 D13 -2.12808 -0.00161 0.00000 -0.00939 -0.00916 -2.13724 D14 -2.09854 0.00035 0.00000 -0.00231 -0.00196 -2.10049 D15 -0.00267 0.00001 0.00000 0.00020 0.00020 -0.00247 D16 2.05895 -0.00129 0.00000 -0.01196 -0.01137 2.04758 D17 2.12295 0.00165 0.00000 0.00986 0.00963 2.13258 D18 -2.06437 0.00131 0.00000 0.01237 0.01179 -2.05258 D19 -0.00275 0.00001 0.00000 0.00022 0.00022 -0.00253 D20 1.48448 -0.00798 0.00000 -0.06217 -0.06237 1.42211 D21 -1.50368 -0.00222 0.00000 -0.02577 -0.02558 -1.52926 D22 -0.24702 -0.00365 0.00000 -0.03610 -0.03618 -0.28320 D23 3.04801 0.00211 0.00000 0.00030 0.00061 3.04862 D24 -2.93797 -0.00791 0.00000 -0.06479 -0.06505 -3.00302 D25 0.35706 -0.00215 0.00000 -0.02839 -0.02826 0.32880 D26 0.20738 0.00375 0.00000 0.04311 0.04303 0.25042 D27 2.93174 0.00930 0.00000 0.05759 0.05771 2.98945 D28 -3.09349 -0.00135 0.00000 0.00768 0.00768 -3.08582 D29 -0.36913 0.00420 0.00000 0.02217 0.02236 -0.34678 D30 1.47912 -0.00865 0.00000 -0.05701 -0.05739 1.42173 D31 -1.50320 -0.00354 0.00000 -0.02151 -0.02197 -1.52516 D32 -0.00210 0.00001 0.00000 0.00014 0.00015 -0.00195 D33 -2.10875 0.00155 0.00000 0.00251 0.00287 -2.10589 D34 2.13036 0.00202 0.00000 0.00988 0.00970 2.14006 D35 2.10437 -0.00151 0.00000 -0.00213 -0.00249 2.10188 D36 -0.00229 0.00002 0.00000 0.00024 0.00024 -0.00205 D37 -2.04636 0.00050 0.00000 0.00762 0.00706 -2.03930 D38 -2.13400 -0.00201 0.00000 -0.00970 -0.00951 -2.14351 D39 2.04252 -0.00048 0.00000 -0.00733 -0.00678 2.03574 D40 -0.00155 0.00000 0.00000 0.00004 0.00004 -0.00150 D41 -1.47600 0.00864 0.00000 0.05670 0.05708 -1.41892 D42 1.50631 0.00353 0.00000 0.02128 0.02173 1.52803 Item Value Threshold Converged? Maximum Force 0.014280 0.000450 NO RMS Force 0.004949 0.000300 NO Maximum Displacement 0.102149 0.001800 NO RMS Displacement 0.042570 0.001200 NO Predicted change in Energy=-9.510846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.381848 -0.815781 1.102657 2 6 0 -1.298177 -1.487296 1.613842 3 6 0 -0.064938 -1.438637 0.991750 4 6 0 -0.599151 -3.146608 -0.660259 5 6 0 -1.882838 -3.361975 -0.195633 6 6 0 -2.918343 -2.532793 -0.551853 7 1 0 -2.243524 -0.062617 0.348498 8 1 0 -3.294490 -0.744781 1.663509 9 1 0 -1.432149 -2.204464 2.404061 10 1 0 0.130261 -0.677208 0.258915 11 1 0 0.798944 -1.861702 1.467905 12 1 0 -0.441488 -2.496324 -1.501215 13 1 0 0.171757 -3.870905 -0.478371 14 1 0 -2.016318 -4.084442 0.589821 15 1 0 -2.803042 -1.845915 -1.370395 16 1 0 -3.931125 -2.785819 -0.301298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373530 0.000000 3 C 2.401733 1.382116 0.000000 4 C 3.423250 2.900601 2.435504 0.000000 5 C 2.901323 2.670290 2.900667 1.382068 0.000000 6 C 2.444046 2.899695 3.423712 2.401494 1.373574 7 H 1.074777 2.127084 2.655831 3.637658 3.363322 8 H 1.073551 2.130507 3.370861 4.293428 3.506975 9 H 2.126975 1.075512 2.109593 3.312337 2.881208 10 H 2.653638 2.128968 1.074673 2.734019 3.386319 11 H 3.368204 2.135274 1.073313 2.852145 3.494299 12 H 3.656415 3.384617 2.734111 1.074678 2.128705 13 H 4.284196 3.495661 2.851878 1.073307 2.135489 14 H 3.328777 2.882622 3.312056 2.109643 1.075506 15 H 2.711931 3.361383 3.639068 2.655792 2.127270 16 H 2.872699 3.505187 4.293516 3.370620 2.130399 6 7 8 9 10 6 C 0.000000 7 H 2.714366 0.000000 8 H 2.871637 1.816351 0.000000 9 H 3.324756 3.077528 2.479397 0.000000 10 H 3.659853 2.453692 3.702211 3.061909 0.000000 11 H 4.283457 3.707613 4.247585 2.443696 1.819840 12 H 2.652815 3.548479 4.606842 4.039526 2.595022 13 H 3.368184 4.584796 5.135676 3.695666 3.277958 14 H 2.127130 4.035460 3.733613 2.677132 4.040612 15 H 1.074759 2.539254 3.264750 4.031678 3.553139 16 H 1.073558 3.268955 2.903723 3.728515 4.610308 11 12 13 14 15 11 H 0.000000 12 H 3.279800 0.000000 13 H 2.866748 1.819822 0.000000 14 H 3.692871 3.061803 2.444239 0.000000 15 H 4.585902 2.452974 3.707522 3.077724 0.000000 16 H 5.133968 3.701510 4.247636 2.479315 1.816304 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.222354 1.200106 -0.198467 2 6 0 1.334769 0.003391 0.466229 3 6 0 1.217748 -1.201622 -0.200476 4 6 0 -1.217755 -1.200827 -0.203072 5 6 0 -1.335520 0.002795 0.465910 6 6 0 -1.221691 1.200655 -0.196571 7 1 0 1.270479 1.227970 -1.271804 8 1 0 1.452162 2.123974 0.297686 9 1 0 1.337302 -0.017770 1.541530 10 1 0 1.298589 -1.225561 -1.271837 11 1 0 1.432685 -2.123559 0.305324 12 1 0 -1.296429 -1.222066 -1.274656 13 1 0 -1.434058 -2.123954 0.299958 14 1 0 -1.339828 -0.020421 1.541157 15 1 0 -1.268773 1.230747 -1.269877 16 1 0 -1.451559 2.123646 0.301199 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5019497 3.3324677 2.2330410 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9601113061 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.584406457 A.U. after 13 cycles Convg = 0.9556D-08 -V/T = 2.0023 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 -0.003906086 -0.012231314 0.000044665 2 6 0.011593962 0.022153850 -0.003107150 3 6 -0.007317619 -0.013930828 -0.003551965 4 6 -0.001213592 0.005384084 0.015140976 5 6 0.004534026 -0.000210578 -0.024760703 6 6 0.000218994 0.001024553 0.012731866 7 1 0.000948813 -0.001284187 0.000655006 8 1 -0.002139013 -0.004973510 -0.003669378 9 1 -0.001784395 0.004197040 0.002022931 10 1 -0.000380034 -0.001554277 -0.000209053 11 1 -0.000660892 -0.004026270 -0.003390332 12 1 0.000226364 0.000289117 0.001577162 13 1 0.001632216 0.003352384 0.003772764 14 1 -0.003509704 -0.001309285 -0.003290797 15 1 0.001075655 -0.000980965 0.000957911 16 1 0.000681304 0.004100186 0.005076096 ------------------------------------------------------------------- Cartesian Forces: Max 0.024760703 RMS 0.006951704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009851770 RMS 0.003658000 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.07135 0.00600 0.01108 0.01693 0.01968 Eigenvalues --- 0.02071 0.03693 0.04700 0.05113 0.05413 Eigenvalues --- 0.05679 0.05826 0.06359 0.06488 0.07177 Eigenvalues --- 0.07420 0.07615 0.07857 0.07986 0.08082 Eigenvalues --- 0.08757 0.09301 0.11202 0.13849 0.15647 Eigenvalues --- 0.15658 0.17935 0.25545 0.36030 0.36030 Eigenvalues --- 0.36031 0.36047 0.36060 0.36060 0.36060 Eigenvalues --- 0.36131 0.36368 0.36638 0.39605 0.39813 Eigenvalues --- 0.41371 0.437451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R9 A25 1 0.68405 -0.52811 -0.12413 -0.12400 0.11904 A28 R12 R1 D7 D24 1 0.11826 0.11592 0.11566 0.11537 -0.11532 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04629 0.11566 -0.00139 -0.07135 2 R2 0.00240 -0.00413 0.00005 0.00600 3 R3 0.00289 0.00267 -0.02280 0.01108 4 R4 -0.04840 -0.12413 0.00003 0.01693 5 R5 -0.00004 -0.00736 0.00004 0.01968 6 R6 0.62915 0.68405 -0.00268 0.02071 7 R7 -0.00270 -0.00199 -0.00002 0.03693 8 R8 -0.00325 0.00180 0.00618 0.04700 9 R9 -0.04821 -0.12400 0.00002 0.05113 10 R10 -0.00269 -0.00200 -0.00261 0.05413 11 R11 -0.00325 0.00180 0.00003 0.05679 12 R12 0.04623 0.11592 0.00929 0.05826 13 R13 -0.00004 -0.00739 0.00001 0.06359 14 R14 0.00240 -0.00415 -0.00025 0.06488 15 R15 0.00289 0.00269 0.00004 0.07177 16 R16 -0.59372 -0.52811 -0.00389 0.07420 17 A1 -0.02283 -0.02979 -0.00002 0.07615 18 A2 -0.01368 -0.01748 0.00086 0.07857 19 A3 -0.01240 -0.00531 -0.00008 0.07986 20 A4 0.05884 0.02958 0.00589 0.08082 21 A5 -0.06527 -0.02388 0.00189 0.08757 22 A6 0.00630 -0.00738 0.00000 0.09301 23 A7 -0.12664 -0.10704 -0.00479 0.11202 24 A8 0.01735 0.01749 -0.00001 0.13849 25 A9 0.02345 0.02454 0.00425 0.15647 26 A10 -0.00103 -0.01146 0.00006 0.15658 27 A11 -0.00465 0.02085 0.00003 0.17935 28 A12 0.01447 -0.00112 0.01731 0.25545 29 A13 -0.12643 -0.10745 -0.00001 0.36030 30 A14 -0.00123 -0.01109 0.00000 0.36030 31 A15 -0.00459 0.02079 -0.00017 0.36031 32 A16 0.01743 0.01754 -0.00187 0.36047 33 A17 0.02332 0.02460 0.00008 0.36060 34 A18 0.01449 -0.00120 0.00000 0.36060 35 A19 0.05888 0.02954 0.00001 0.36060 36 A20 0.00631 -0.00734 -0.00140 0.36131 37 A21 -0.06532 -0.02385 0.00000 0.36368 38 A22 -0.02302 -0.02997 -0.00405 0.36638 39 A23 -0.01362 -0.01738 -0.00034 0.39605 40 A24 -0.01228 -0.00528 -0.00213 0.39813 41 A25 0.10652 0.11904 -0.00003 0.41371 42 A26 0.02962 0.03045 -0.00979 0.43745 43 A27 -0.01342 -0.01800 0.000001000.00000 44 A28 0.10551 0.11826 0.000001000.00000 45 A29 0.03092 0.03177 0.000001000.00000 46 A30 -0.01373 -0.01847 0.000001000.00000 47 D1 -0.02193 -0.05495 0.000001000.00000 48 D2 -0.02164 -0.04386 0.000001000.00000 49 D3 0.12135 0.09730 0.000001000.00000 50 D4 0.12165 0.10839 0.000001000.00000 51 D5 0.05650 0.07862 0.000001000.00000 52 D6 -0.01592 0.00557 0.000001000.00000 53 D7 0.13626 0.11537 0.000001000.00000 54 D8 0.04829 0.06587 0.000001000.00000 55 D9 -0.02413 -0.00718 0.000001000.00000 56 D10 0.12805 0.10262 0.000001000.00000 57 D11 0.00111 0.00051 0.000001000.00000 58 D12 0.00141 0.00211 0.000001000.00000 59 D13 0.01525 0.00183 0.000001000.00000 60 D14 0.00087 -0.00105 0.000001000.00000 61 D15 0.00117 0.00055 0.000001000.00000 62 D16 0.01501 0.00027 0.000001000.00000 63 D17 -0.01300 -0.00076 0.000001000.00000 64 D18 -0.01269 0.00084 0.000001000.00000 65 D19 0.00114 0.00056 0.000001000.00000 66 D20 -0.05662 -0.07820 0.000001000.00000 67 D21 -0.04842 -0.06563 0.000001000.00000 68 D22 0.01584 -0.00540 0.000001000.00000 69 D23 0.02404 0.00717 0.000001000.00000 70 D24 -0.13629 -0.11532 0.000001000.00000 71 D25 -0.12809 -0.10275 0.000001000.00000 72 D26 0.02185 0.05498 0.000001000.00000 73 D27 -0.12136 -0.09734 0.000001000.00000 74 D28 0.02157 0.04407 0.000001000.00000 75 D29 -0.12164 -0.10825 0.000001000.00000 76 D30 0.07242 0.04679 0.000001000.00000 77 D31 0.07271 0.05788 0.000001000.00000 78 D32 0.00075 0.00026 0.000001000.00000 79 D33 0.00971 0.01487 0.000001000.00000 80 D34 0.01634 0.01477 0.000001000.00000 81 D35 -0.00787 -0.01402 0.000001000.00000 82 D36 0.00109 0.00059 0.000001000.00000 83 D37 0.00772 0.00049 0.000001000.00000 84 D38 -0.01495 -0.01427 0.000001000.00000 85 D39 -0.00599 0.00034 0.000001000.00000 86 D40 0.00064 0.00024 0.000001000.00000 87 D41 -0.07341 -0.04784 0.000001000.00000 88 D42 -0.07369 -0.05875 0.000001000.00000 RFO step: Lambda0=2.724271347D-05 Lambda=-2.05445811D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.04028626 RMS(Int)= 0.00066504 Iteration 2 RMS(Cart)= 0.00102121 RMS(Int)= 0.00020451 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00020451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59560 -0.00445 0.00000 0.00091 0.00090 2.59650 R2 2.03103 -0.00124 0.00000 -0.00077 -0.00077 2.03027 R3 2.02872 -0.00043 0.00000 -0.00111 -0.00111 2.02761 R4 2.61182 -0.00576 0.00000 -0.00746 -0.00745 2.60437 R5 2.03242 -0.00109 0.00000 0.00066 0.00066 2.03308 R6 4.60244 -0.00985 0.00000 -0.12549 -0.12540 4.47704 R7 2.03084 -0.00103 0.00000 -0.00065 -0.00065 2.03019 R8 2.02827 -0.00045 0.00000 -0.00080 -0.00080 2.02747 R9 2.61173 -0.00573 0.00000 -0.00745 -0.00744 2.60429 R10 2.03085 -0.00103 0.00000 -0.00064 -0.00064 2.03021 R11 2.02826 -0.00045 0.00000 -0.00080 -0.00080 2.02745 R12 2.59568 -0.00442 0.00000 0.00091 0.00089 2.59657 R13 2.03241 -0.00109 0.00000 0.00066 0.00066 2.03307 R14 2.03100 -0.00124 0.00000 -0.00076 -0.00076 2.03024 R15 2.02873 -0.00042 0.00000 -0.00111 -0.00111 2.02762 R16 4.61858 -0.00672 0.00000 -0.14178 -0.14187 4.47670 A1 2.09695 -0.00096 0.00000 -0.00337 -0.00309 2.09386 A2 2.10437 0.00092 0.00000 0.00033 0.00045 2.10483 A3 2.01490 0.00108 0.00000 0.00364 0.00330 2.01820 A4 2.11678 0.00888 0.00000 0.00594 0.00563 2.12241 A5 2.09575 -0.00754 0.00000 -0.01471 -0.01481 2.08094 A6 2.05480 -0.00201 0.00000 0.00254 0.00234 2.05714 A7 1.65580 0.00340 0.00000 0.03316 0.03279 1.68859 A8 2.08742 -0.00011 0.00000 0.00098 0.00133 2.08875 A9 2.09974 0.00052 0.00000 0.00234 0.00242 2.10216 A10 1.64503 -0.00473 0.00000 -0.03497 -0.03489 1.61014 A11 1.77321 -0.00146 0.00000 -0.01191 -0.01192 1.76129 A12 2.02150 0.00064 0.00000 0.00158 0.00112 2.02262 A13 1.65588 0.00340 0.00000 0.03321 0.03283 1.68871 A14 1.64513 -0.00472 0.00000 -0.03493 -0.03485 1.61028 A15 1.77292 -0.00147 0.00000 -0.01200 -0.01201 1.76091 A16 2.08705 -0.00013 0.00000 0.00095 0.00130 2.08835 A17 2.10018 0.00054 0.00000 0.00235 0.00243 2.10261 A18 2.02147 0.00064 0.00000 0.00159 0.00113 2.02261 A19 2.11643 0.00888 0.00000 0.00600 0.00569 2.12212 A20 2.05496 -0.00201 0.00000 0.00253 0.00232 2.05728 A21 2.09595 -0.00754 0.00000 -0.01475 -0.01485 2.08110 A22 2.09721 -0.00096 0.00000 -0.00339 -0.00311 2.09410 A23 2.10412 0.00093 0.00000 0.00035 0.00047 2.10459 A24 2.01483 0.00107 0.00000 0.00361 0.00328 2.01811 A25 1.65255 0.00279 0.00000 0.03646 0.03603 1.68858 A26 1.61636 -0.00424 0.00000 -0.02623 -0.02620 1.59016 A27 1.78596 -0.00156 0.00000 -0.01398 -0.01379 1.77217 A28 1.65394 0.00273 0.00000 0.03605 0.03562 1.68956 A29 1.61385 -0.00418 0.00000 -0.02558 -0.02555 1.58830 A30 1.78715 -0.00156 0.00000 -0.01414 -0.01394 1.77321 D1 -0.24967 -0.00390 0.00000 -0.05377 -0.05371 -0.30338 D2 3.08663 0.00041 0.00000 -0.01621 -0.01621 3.07041 D3 -2.98889 -0.00713 0.00000 -0.05631 -0.05636 -3.04525 D4 0.34741 -0.00283 0.00000 -0.01874 -0.01887 0.32854 D5 -1.42142 0.00698 0.00000 0.06488 0.06504 -1.35638 D6 0.28380 0.00346 0.00000 0.04381 0.04388 0.32768 D7 3.00352 0.00642 0.00000 0.05736 0.05751 3.06103 D8 1.52988 0.00214 0.00000 0.02628 0.02618 1.55605 D9 -3.04809 -0.00139 0.00000 0.00521 0.00502 -3.04307 D10 -0.32837 0.00158 0.00000 0.01877 0.01865 -0.30972 D11 -0.00212 0.00002 0.00000 0.00023 0.00022 -0.00190 D12 2.09590 -0.00032 0.00000 0.00074 0.00039 2.09629 D13 -2.13724 -0.00121 0.00000 -0.00931 -0.00923 -2.14647 D14 -2.10049 0.00035 0.00000 -0.00030 0.00004 -2.10046 D15 -0.00247 0.00001 0.00000 0.00021 0.00021 -0.00227 D16 2.04758 -0.00088 0.00000 -0.00985 -0.00942 2.03816 D17 2.13258 0.00124 0.00000 0.00977 0.00969 2.14227 D18 -2.05258 0.00090 0.00000 0.01028 0.00985 -2.04273 D19 -0.00253 0.00001 0.00000 0.00023 0.00023 -0.00231 D20 1.42211 -0.00697 0.00000 -0.06467 -0.06483 1.35728 D21 -1.52926 -0.00213 0.00000 -0.02613 -0.02603 -1.55529 D22 -0.28320 -0.00345 0.00000 -0.04366 -0.04374 -0.32694 D23 3.04862 0.00140 0.00000 -0.00513 -0.00494 3.04367 D24 -3.00302 -0.00641 0.00000 -0.05721 -0.05736 -3.06037 D25 0.32880 -0.00157 0.00000 -0.01868 -0.01856 0.31024 D26 0.25042 0.00392 0.00000 0.05392 0.05386 0.30427 D27 2.98945 0.00715 0.00000 0.05637 0.05642 3.04588 D28 -3.08582 -0.00039 0.00000 0.01642 0.01643 -3.06939 D29 -0.34678 0.00285 0.00000 0.01887 0.01900 -0.32778 D30 1.42173 -0.00732 0.00000 -0.06322 -0.06344 1.35828 D31 -1.52516 -0.00302 0.00000 -0.02565 -0.02595 -1.55111 D32 -0.00195 0.00001 0.00000 0.00014 0.00015 -0.00180 D33 -2.10589 0.00122 0.00000 0.00311 0.00337 -2.10251 D34 2.14006 0.00147 0.00000 0.00846 0.00840 2.14846 D35 2.10188 -0.00119 0.00000 -0.00277 -0.00304 2.09885 D36 -0.00205 0.00001 0.00000 0.00020 0.00019 -0.00186 D37 -2.03930 0.00027 0.00000 0.00555 0.00522 -2.03408 D38 -2.14351 -0.00146 0.00000 -0.00828 -0.00821 -2.15172 D39 2.03574 -0.00025 0.00000 -0.00531 -0.00498 2.03076 D40 -0.00150 0.00000 0.00000 0.00005 0.00005 -0.00145 D41 -1.41892 0.00730 0.00000 0.06286 0.06308 -1.35584 D42 1.52803 0.00300 0.00000 0.02535 0.02565 1.55369 Item Value Threshold Converged? Maximum Force 0.009852 0.000450 NO RMS Force 0.003658 0.000300 NO Maximum Displacement 0.100410 0.001800 NO RMS Displacement 0.040349 0.001200 NO Predicted change in Energy=-7.502103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.390921 -0.844645 1.079994 2 6 0 -1.291639 -1.472803 1.613750 3 6 0 -0.072207 -1.464180 0.971668 4 6 0 -0.591905 -3.125664 -0.635264 5 6 0 -1.881509 -3.363403 -0.211409 6 6 0 -2.910956 -2.508670 -0.523939 7 1 0 -2.266043 -0.108995 0.307013 8 1 0 -3.308397 -0.785582 1.633164 9 1 0 -1.424181 -2.158463 2.432150 10 1 0 0.123682 -0.730343 0.211866 11 1 0 0.791333 -1.896606 1.439001 12 1 0 -0.416924 -2.450523 -1.452438 13 1 0 0.184080 -3.841666 -0.444832 14 1 0 -2.031981 -4.112436 0.546069 15 1 0 -2.796710 -1.800353 -1.323612 16 1 0 -3.922189 -2.752933 -0.261247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374008 0.000000 3 C 2.402497 1.378173 0.000000 4 C 3.373665 2.877437 2.369145 0.000000 5 C 2.875998 2.693236 2.877551 1.378133 0.000000 6 C 2.368970 2.874878 3.374359 2.402306 1.374047 7 H 1.074372 2.125323 2.662933 3.576439 3.317801 8 H 1.072963 2.130718 3.372091 4.242768 3.476151 9 H 2.118733 1.075860 2.107812 3.322227 2.940993 10 H 2.662694 2.125950 1.074331 2.639557 3.336610 11 H 3.370793 2.132820 1.072890 2.779660 3.466905 12 H 3.590086 3.335052 2.639696 1.074340 2.125679 13 H 4.235311 3.468000 2.779316 1.072883 2.133045 14 H 3.330521 2.942059 3.321914 2.107863 1.075855 15 H 2.618274 3.316718 3.578300 2.662975 2.125491 16 H 2.790210 3.474786 4.243033 3.371885 2.130618 6 7 8 9 10 6 C 0.000000 7 H 2.620083 0.000000 8 H 2.789281 1.817402 0.000000 9 H 3.327403 3.070058 2.464437 0.000000 10 H 3.593451 2.471015 3.715146 3.060240 0.000000 11 H 4.234938 3.718131 4.252042 2.442010 1.819832 12 H 2.661896 3.463764 4.544622 4.023667 2.453810 13 H 3.370814 4.527826 5.084793 3.700906 3.180446 14 H 2.118862 4.017396 3.725449 2.782937 4.024566 15 H 1.074357 2.408575 3.167666 4.014701 3.468617 16 H 1.072970 3.171143 2.799287 3.721267 4.547943 11 12 13 14 15 11 H 0.000000 12 H 3.182315 0.000000 13 H 2.775040 1.819823 0.000000 14 H 3.698423 3.060130 2.442566 0.000000 15 H 4.529386 2.470363 3.718107 3.070219 0.000000 16 H 5.083447 3.714468 4.252116 2.464324 1.817343 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184314 1.201227 -0.194770 2 6 0 1.346348 0.002161 0.456292 3 6 0 1.184988 -1.201270 -0.195688 4 6 0 -1.184156 -1.201263 -0.197898 5 6 0 -1.346888 0.000878 0.456034 6 6 0 -1.184656 1.201037 -0.193044 7 1 0 1.204327 1.235970 -1.268393 8 1 0 1.399215 2.126750 0.303700 9 1 0 1.390518 -0.010229 1.531174 10 1 0 1.228246 -1.234929 -1.268620 11 1 0 1.387660 -2.125270 0.310516 12 1 0 -1.225562 -1.232490 -1.270986 13 1 0 -1.387375 -2.126487 0.305828 14 1 0 -1.392417 -0.013321 1.530831 15 1 0 -1.204246 1.237777 -1.266594 16 1 0 -1.400069 2.125610 0.306982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5106045 3.4386459 2.2745224 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3116590527 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.591770252 A.U. after 12 cycles Convg = 0.2716D-08 -V/T = 2.0021 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 -0.004182034 -0.011375646 -0.002781007 2 6 0.008159148 0.017156775 -0.000949090 3 6 -0.005028665 -0.012219104 -0.004376195 4 6 0.000559483 0.005505830 0.012753337 5 6 0.002344621 -0.001308831 -0.018810179 6 6 0.000550004 0.003807156 0.011780277 7 1 0.000721113 -0.000031714 0.001333309 8 1 -0.001545562 -0.003351747 -0.002380832 9 1 -0.000795848 0.003519460 0.001622862 10 1 0.000024267 -0.000543188 0.000555773 11 1 -0.000358235 -0.002735800 -0.002236918 12 1 0.000053398 -0.000549776 0.000555567 13 1 0.001165500 0.002180525 0.002546183 14 1 -0.002286333 -0.001240870 -0.002972264 15 1 0.000281740 -0.001525878 -0.000102640 16 1 0.000337405 0.002712805 0.003461815 ------------------------------------------------------------------- Cartesian Forces: Max 0.018810179 RMS 0.005625894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007525562 RMS 0.002629586 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.07161 0.00599 0.01298 0.01637 0.01982 Eigenvalues --- 0.02094 0.03751 0.04658 0.05182 0.05310 Eigenvalues --- 0.05741 0.06135 0.06355 0.06462 0.07079 Eigenvalues --- 0.07427 0.07721 0.07925 0.08037 0.08047 Eigenvalues --- 0.08950 0.09074 0.11307 0.14271 0.15537 Eigenvalues --- 0.15540 0.18250 0.25610 0.36030 0.36030 Eigenvalues --- 0.36031 0.36048 0.36060 0.36060 0.36060 Eigenvalues --- 0.36132 0.36368 0.36643 0.39523 0.39836 Eigenvalues --- 0.41377 0.438361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R9 A25 1 0.67813 -0.53727 -0.12398 -0.12385 0.11917 A28 D7 D24 R12 R1 1 0.11838 0.11763 -0.11760 0.11604 0.11578 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04583 0.11578 -0.00003 -0.07161 2 R2 0.00239 -0.00411 0.00005 0.00599 3 R3 0.00288 0.00264 -0.01807 0.01298 4 R4 -0.04799 -0.12398 0.00003 0.01637 5 R5 -0.00003 -0.00728 0.00004 0.01982 6 R6 0.62843 0.67813 -0.00311 0.02094 7 R7 -0.00270 -0.00198 -0.00001 0.03751 8 R8 -0.00325 0.00179 0.00446 0.04658 9 R9 -0.04780 -0.12385 0.00002 0.05182 10 R10 -0.00270 -0.00199 0.00092 0.05310 11 R11 -0.00325 0.00180 0.00000 0.05741 12 R12 0.04576 0.11604 -0.00659 0.06135 13 R13 -0.00003 -0.00730 0.00001 0.06355 14 R14 0.00239 -0.00413 -0.00058 0.06462 15 R15 0.00288 0.00267 -0.00001 0.07079 16 R16 -0.59630 -0.53727 -0.00425 0.07427 17 A1 -0.02282 -0.02941 -0.00003 0.07721 18 A2 -0.01349 -0.01796 0.00068 0.07925 19 A3 -0.01231 -0.00500 -0.00338 0.08037 20 A4 0.05779 0.03067 0.00034 0.08047 21 A5 -0.06373 -0.02493 0.00116 0.08950 22 A6 0.00576 -0.00818 0.00000 0.09074 23 A7 -0.12804 -0.10543 -0.00304 0.11307 24 A8 0.01596 0.01660 -0.00001 0.14271 25 A9 0.02387 0.02386 0.00250 0.15537 26 A10 -0.00024 -0.01240 0.00009 0.15540 27 A11 -0.00399 0.02103 0.00002 0.18250 28 A12 0.01387 -0.00122 0.01118 0.25610 29 A13 -0.12783 -0.10584 0.00000 0.36030 30 A14 -0.00046 -0.01204 0.00000 0.36030 31 A15 -0.00392 0.02098 -0.00012 0.36031 32 A16 0.01605 0.01667 -0.00107 0.36048 33 A17 0.02373 0.02391 0.00001 0.36060 34 A18 0.01389 -0.00130 0.00000 0.36060 35 A19 0.05785 0.03064 0.00005 0.36060 36 A20 0.00577 -0.00814 -0.00103 0.36132 37 A21 -0.06381 -0.02491 0.00000 0.36368 38 A22 -0.02306 -0.02961 -0.00295 0.36643 39 A23 -0.01340 -0.01785 -0.00013 0.39523 40 A24 -0.01217 -0.00498 -0.00104 0.39836 41 A25 0.10541 0.11917 -0.00001 0.41377 42 A26 0.02919 0.02912 -0.00491 0.43836 43 A27 -0.01213 -0.01658 0.000001000.00000 44 A28 0.10438 0.11838 0.000001000.00000 45 A29 0.03052 0.03048 0.000001000.00000 46 A30 -0.01244 -0.01707 0.000001000.00000 47 D1 -0.02261 -0.05850 0.000001000.00000 48 D2 -0.02205 -0.04495 0.000001000.00000 49 D3 0.12032 0.09363 0.000001000.00000 50 D4 0.12088 0.10718 0.000001000.00000 51 D5 0.05686 0.08149 0.000001000.00000 52 D6 -0.01564 0.00820 0.000001000.00000 53 D7 0.13768 0.11763 0.000001000.00000 54 D8 0.04727 0.06588 0.000001000.00000 55 D9 -0.02523 -0.00741 0.000001000.00000 56 D10 0.12810 0.10202 0.000001000.00000 57 D11 0.00110 0.00050 0.000001000.00000 58 D12 0.00263 0.00333 0.000001000.00000 59 D13 0.01625 0.00213 0.000001000.00000 60 D14 -0.00037 -0.00227 0.000001000.00000 61 D15 0.00117 0.00056 0.000001000.00000 62 D16 0.01478 -0.00064 0.000001000.00000 63 D17 -0.01401 -0.00107 0.000001000.00000 64 D18 -0.01247 0.00176 0.000001000.00000 65 D19 0.00114 0.00056 0.000001000.00000 66 D20 -0.05700 -0.08109 0.000001000.00000 67 D21 -0.04742 -0.06565 0.000001000.00000 68 D22 0.01555 -0.00805 0.000001000.00000 69 D23 0.02513 0.00739 0.000001000.00000 70 D24 -0.13772 -0.11760 0.000001000.00000 71 D25 -0.12814 -0.10216 0.000001000.00000 72 D26 0.02252 0.05852 0.000001000.00000 73 D27 -0.12033 -0.09366 0.000001000.00000 74 D28 0.02197 0.04515 0.000001000.00000 75 D29 -0.12088 -0.10704 0.000001000.00000 76 D30 0.06972 0.04073 0.000001000.00000 77 D31 0.07028 0.05428 0.000001000.00000 78 D32 0.00077 0.00031 0.000001000.00000 79 D33 0.01014 0.01505 0.000001000.00000 80 D34 0.01691 0.01499 0.000001000.00000 81 D35 -0.00830 -0.01417 0.000001000.00000 82 D36 0.00107 0.00057 0.000001000.00000 83 D37 0.00784 0.00051 0.000001000.00000 84 D38 -0.01550 -0.01444 0.000001000.00000 85 D39 -0.00613 0.00030 0.000001000.00000 86 D40 0.00063 0.00024 0.000001000.00000 87 D41 -0.07073 -0.04181 0.000001000.00000 88 D42 -0.07128 -0.05519 0.000001000.00000 RFO step: Lambda0=1.260207856D-08 Lambda=-1.42021650D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.438 Iteration 1 RMS(Cart)= 0.03669254 RMS(Int)= 0.00061006 Iteration 2 RMS(Cart)= 0.00100089 RMS(Int)= 0.00014414 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00014414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59650 -0.00196 0.00000 0.00224 0.00223 2.59873 R2 2.03027 -0.00090 0.00000 -0.00077 -0.00077 2.02950 R3 2.02761 -0.00009 0.00000 -0.00032 -0.00032 2.02728 R4 2.60437 -0.00290 0.00000 -0.00147 -0.00146 2.60291 R5 2.03308 -0.00091 0.00000 0.00020 0.00020 2.03328 R6 4.47704 -0.00753 0.00000 -0.13277 -0.13272 4.34432 R7 2.03019 -0.00076 0.00000 -0.00072 -0.00072 2.02947 R8 2.02747 -0.00016 0.00000 -0.00022 -0.00022 2.02725 R9 2.60429 -0.00288 0.00000 -0.00146 -0.00146 2.60284 R10 2.03021 -0.00076 0.00000 -0.00072 -0.00072 2.02949 R11 2.02745 -0.00016 0.00000 -0.00022 -0.00022 2.02723 R12 2.59657 -0.00194 0.00000 0.00224 0.00223 2.59880 R13 2.03307 -0.00091 0.00000 0.00020 0.00020 2.03327 R14 2.03024 -0.00090 0.00000 -0.00076 -0.00076 2.02948 R15 2.02762 -0.00009 0.00000 -0.00032 -0.00032 2.02729 R16 4.47670 -0.00610 0.00000 -0.13137 -0.13142 4.34529 A1 2.09386 -0.00072 0.00000 -0.00394 -0.00379 2.09006 A2 2.10483 0.00062 0.00000 -0.00055 -0.00056 2.10427 A3 2.01820 0.00054 0.00000 0.00013 -0.00003 2.01817 A4 2.12241 0.00568 0.00000 0.00193 0.00160 2.12401 A5 2.08094 -0.00478 0.00000 -0.00993 -0.01004 2.07090 A6 2.05714 -0.00153 0.00000 0.00062 0.00043 2.05757 A7 1.68859 0.00243 0.00000 0.03501 0.03466 1.72325 A8 2.08875 -0.00013 0.00000 -0.00150 -0.00123 2.08752 A9 2.10216 0.00037 0.00000 0.00079 0.00074 2.10290 A10 1.61014 -0.00314 0.00000 -0.02659 -0.02649 1.58365 A11 1.76129 -0.00070 0.00000 -0.00561 -0.00560 1.75569 A12 2.02262 0.00025 0.00000 -0.00118 -0.00138 2.02124 A13 1.68871 0.00242 0.00000 0.03498 0.03463 1.72334 A14 1.61028 -0.00313 0.00000 -0.02653 -0.02643 1.58384 A15 1.76091 -0.00070 0.00000 -0.00565 -0.00564 1.75527 A16 2.08835 -0.00014 0.00000 -0.00149 -0.00121 2.08714 A17 2.10261 0.00038 0.00000 0.00077 0.00072 2.10332 A18 2.02261 0.00025 0.00000 -0.00117 -0.00137 2.02124 A19 2.12212 0.00568 0.00000 0.00200 0.00168 2.12381 A20 2.05728 -0.00153 0.00000 0.00060 0.00041 2.05770 A21 2.08110 -0.00478 0.00000 -0.00996 -0.01008 2.07102 A22 2.09410 -0.00072 0.00000 -0.00397 -0.00383 2.09027 A23 2.10459 0.00063 0.00000 -0.00053 -0.00054 2.10405 A24 2.01811 0.00054 0.00000 0.00012 -0.00003 2.01807 A25 1.68858 0.00214 0.00000 0.03483 0.03445 1.72303 A26 1.59016 -0.00265 0.00000 -0.01777 -0.01768 1.57248 A27 1.77217 -0.00085 0.00000 -0.00779 -0.00765 1.76452 A28 1.68956 0.00210 0.00000 0.03449 0.03410 1.72366 A29 1.58830 -0.00260 0.00000 -0.01716 -0.01707 1.57123 A30 1.77321 -0.00086 0.00000 -0.00799 -0.00785 1.76536 D1 -0.30338 -0.00381 0.00000 -0.06460 -0.06454 -0.36792 D2 3.07041 -0.00040 0.00000 -0.02747 -0.02744 3.04297 D3 -3.04525 -0.00518 0.00000 -0.05207 -0.05213 -3.09738 D4 0.32854 -0.00177 0.00000 -0.01494 -0.01502 0.31352 D5 -1.35638 0.00558 0.00000 0.06515 0.06530 -1.29109 D6 0.32768 0.00332 0.00000 0.05442 0.05447 0.38215 D7 3.06103 0.00473 0.00000 0.04887 0.04897 3.11000 D8 1.55605 0.00179 0.00000 0.02715 0.02712 1.58318 D9 -3.04307 -0.00047 0.00000 0.01642 0.01629 -3.02678 D10 -0.30972 0.00094 0.00000 0.01087 0.01080 -0.29892 D11 -0.00190 0.00002 0.00000 0.00023 0.00023 -0.00167 D12 2.09629 -0.00035 0.00000 -0.00151 -0.00177 2.09452 D13 -2.14647 -0.00093 0.00000 -0.00977 -0.00984 -2.15630 D14 -2.10046 0.00038 0.00000 0.00200 0.00225 -2.09820 D15 -0.00227 0.00001 0.00000 0.00025 0.00025 -0.00201 D16 2.03816 -0.00057 0.00000 -0.00801 -0.00781 2.03035 D17 2.14227 0.00096 0.00000 0.01029 0.01034 2.15261 D18 -2.04273 0.00059 0.00000 0.00854 0.00834 -2.03439 D19 -0.00231 0.00001 0.00000 0.00028 0.00028 -0.00202 D20 1.35728 -0.00558 0.00000 -0.06499 -0.06514 1.29214 D21 -1.55529 -0.00178 0.00000 -0.02703 -0.02701 -1.58230 D22 -0.32694 -0.00332 0.00000 -0.05431 -0.05436 -0.38130 D23 3.04367 0.00048 0.00000 -0.01635 -0.01622 3.02745 D24 -3.06037 -0.00473 0.00000 -0.04877 -0.04887 -3.10925 D25 0.31024 -0.00093 0.00000 -0.01080 -0.01074 0.29950 D26 0.30427 0.00382 0.00000 0.06468 0.06462 0.36889 D27 3.04588 0.00519 0.00000 0.05209 0.05215 3.09802 D28 -3.06939 0.00041 0.00000 0.02759 0.02756 -3.04183 D29 -0.32778 0.00179 0.00000 0.01500 0.01509 -0.31270 D30 1.35828 -0.00576 0.00000 -0.06547 -0.06563 1.29265 D31 -1.55111 -0.00236 0.00000 -0.02834 -0.02853 -1.57965 D32 -0.00180 0.00001 0.00000 0.00017 0.00018 -0.00162 D33 -2.10251 0.00094 0.00000 0.00362 0.00378 -2.09873 D34 2.14846 0.00111 0.00000 0.00855 0.00858 2.15704 D35 2.09885 -0.00092 0.00000 -0.00325 -0.00340 2.09544 D36 -0.00186 0.00001 0.00000 0.00020 0.00019 -0.00167 D37 -2.03408 0.00018 0.00000 0.00512 0.00499 -2.02908 D38 -2.15172 -0.00110 0.00000 -0.00830 -0.00832 -2.16004 D39 2.03076 -0.00017 0.00000 -0.00485 -0.00473 2.02603 D40 -0.00145 0.00000 0.00000 0.00008 0.00007 -0.00138 D41 -1.35584 0.00574 0.00000 0.06504 0.06521 -1.29063 D42 1.55369 0.00233 0.00000 0.02795 0.02814 1.58183 Item Value Threshold Converged? Maximum Force 0.007526 0.000450 NO RMS Force 0.002630 0.000300 NO Maximum Displacement 0.092772 0.001800 NO RMS Displacement 0.036679 0.001200 NO Predicted change in Energy=-5.496828D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.399657 -0.871525 1.059281 2 6 0 -1.286106 -1.457522 1.614043 3 6 0 -0.079571 -1.491396 0.950449 4 6 0 -0.583857 -3.103697 -0.608778 5 6 0 -1.881393 -3.364910 -0.227601 6 6 0 -2.904401 -2.486456 -0.497830 7 1 0 -2.285745 -0.147592 0.274205 8 1 0 -3.319682 -0.819543 1.608583 9 1 0 -1.413768 -2.110081 2.459955 10 1 0 0.117378 -0.779435 0.170905 11 1 0 0.784113 -1.927991 1.413352 12 1 0 -0.395083 -2.410625 -1.407155 13 1 0 0.194710 -3.815676 -0.414501 14 1 0 -2.046026 -4.140900 0.499327 15 1 0 -2.792728 -1.763709 -1.284303 16 1 0 -3.914652 -2.726206 -0.227999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375190 0.000000 3 C 2.403931 1.377401 0.000000 4 C 3.325980 2.853766 2.298915 0.000000 5 C 2.853354 2.717379 2.853843 1.377362 0.000000 6 C 2.299426 2.852646 3.326758 2.403792 1.375227 7 H 1.073964 2.123760 2.670266 3.523441 3.281225 8 H 1.072791 2.131309 3.373848 4.197474 3.452411 9 H 2.113737 1.075964 2.107478 3.330637 3.002703 10 H 2.670797 2.124198 1.073949 2.549869 3.292198 11 H 3.373111 2.132469 1.072774 2.709730 3.444181 12 H 3.531353 3.290892 2.550065 1.073961 2.123941 13 H 4.191754 3.445098 2.709353 1.072765 2.132681 14 H 3.335778 3.003430 3.330214 2.107516 1.075960 15 H 2.538283 3.280864 3.525549 2.670395 2.123910 16 H 2.718849 3.451367 4.197778 3.373675 2.131216 6 7 8 9 10 6 C 0.000000 7 H 2.539499 0.000000 8 H 2.718094 1.816895 0.000000 9 H 3.333487 3.064182 2.454146 0.000000 10 H 3.534441 2.486946 3.725843 3.058558 0.000000 11 H 4.191614 3.727131 4.255338 2.441151 1.818623 12 H 2.670075 3.394539 4.492160 4.010310 2.326730 13 H 3.373167 4.481274 5.041888 3.709279 3.093127 14 H 2.113839 4.006826 3.726133 2.892756 4.010938 15 H 1.073952 2.301698 3.088353 4.005118 3.399285 16 H 1.072798 3.091083 2.713372 3.722785 4.495142 11 12 13 14 15 11 H 0.000000 12 H 3.094947 0.000000 13 H 2.692916 1.818622 0.000000 14 H 3.707033 3.058454 2.441670 0.000000 15 H 4.483093 2.486422 3.727185 3.064300 0.000000 16 H 5.040790 3.725233 4.255418 2.454002 1.816835 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.149164 1.202332 0.190807 2 6 0 -1.358522 0.001691 -0.446200 3 6 0 -1.150167 -1.201598 0.190914 4 6 0 1.148747 -1.202193 0.192741 5 6 0 1.358856 -0.000127 -0.446023 6 6 0 1.150261 1.201597 0.189269 7 1 0 -1.150237 1.243571 1.263978 8 1 0 -1.355730 2.128605 -0.309424 9 1 0 -1.445743 -0.005082 -1.518602 10 1 0 -1.164831 -1.243331 1.263952 11 1 0 -1.347224 -2.126721 -0.315208 12 1 0 1.161897 -1.241771 1.265892 13 1 0 1.345688 -2.128503 -0.311230 14 1 0 1.447011 -0.008506 -1.518333 15 1 0 1.151460 1.244626 1.262359 16 1 0 1.357640 2.126898 -0.312435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5193773 3.5410936 2.3125026 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5408750463 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.597122768 A.U. after 14 cycles Convg = 0.2649D-08 -V/T = 2.0019 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 -0.003261549 -0.009643236 -0.003289852 2 6 0.005412867 0.012974570 -0.000167930 3 6 -0.003774614 -0.010311095 -0.004372495 4 6 0.001094947 0.005157149 0.010561557 5 6 0.000923106 -0.001290759 -0.013954918 6 6 0.001004053 0.004022107 0.009830847 7 1 0.000558641 0.000911148 0.001713849 8 1 -0.001005513 -0.002060210 -0.001367218 9 1 -0.000256272 0.002698046 0.001207179 10 1 0.000430086 0.000507116 0.001258634 11 1 -0.000146500 -0.001567806 -0.001222077 12 1 -0.000114993 -0.001327577 -0.000508046 13 1 0.000696946 0.001168158 0.001451091 14 1 -0.001420059 -0.001023446 -0.002384473 15 1 -0.000269589 -0.001811080 -0.000909699 16 1 0.000128444 0.001596916 0.002153551 ------------------------------------------------------------------- Cartesian Forces: Max 0.013954918 RMS 0.004458992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005009235 RMS 0.001772539 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.07178 0.00599 0.01461 0.01576 0.01999 Eigenvalues --- 0.02127 0.03830 0.04618 0.05181 0.05202 Eigenvalues --- 0.05886 0.06353 0.06426 0.06474 0.06931 Eigenvalues --- 0.07466 0.07811 0.07986 0.08047 0.08124 Eigenvalues --- 0.08893 0.09179 0.11467 0.14732 0.15397 Eigenvalues --- 0.15408 0.18551 0.25658 0.36030 0.36030 Eigenvalues --- 0.36031 0.36049 0.36060 0.36060 0.36060 Eigenvalues --- 0.36132 0.36368 0.36643 0.39448 0.39844 Eigenvalues --- 0.41390 0.438411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R9 D7 1 0.67652 -0.54177 -0.12378 -0.12364 0.11814 D24 A25 A28 R12 R1 1 -0.11813 0.11813 0.11733 0.11600 0.11574 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04527 0.11574 0.00031 -0.07178 2 R2 0.00237 -0.00409 0.00004 0.00599 3 R3 0.00286 0.00263 -0.01293 0.01461 4 R4 -0.04755 -0.12378 0.00003 0.01576 5 R5 -0.00003 -0.00723 0.00004 0.01999 6 R6 0.62642 0.67652 -0.00319 0.02127 7 R7 -0.00272 -0.00196 -0.00001 0.03830 8 R8 -0.00327 0.00179 0.00300 0.04618 9 R9 -0.04735 -0.12364 -0.00011 0.05181 10 R10 -0.00272 -0.00197 0.00000 0.05202 11 R11 -0.00327 0.00179 0.00000 0.05886 12 R12 0.04518 0.11600 0.00002 0.06353 13 R13 -0.00003 -0.00725 0.00053 0.06426 14 R14 0.00237 -0.00410 -0.00305 0.06474 15 R15 0.00286 0.00266 0.00000 0.06931 16 R16 -0.59998 -0.54177 -0.00382 0.07466 17 A1 -0.02370 -0.02973 0.00003 0.07811 18 A2 -0.01386 -0.01904 0.00066 0.07986 19 A3 -0.01262 -0.00529 -0.00129 0.08047 20 A4 0.05678 0.03157 0.00002 0.08124 21 A5 -0.06228 -0.02565 0.00000 0.08893 22 A6 0.00516 -0.00903 0.00068 0.09179 23 A7 -0.12904 -0.10489 -0.00154 0.11467 24 A8 0.01566 0.01643 -0.00001 0.14732 25 A9 0.02534 0.02380 0.00137 0.15397 26 A10 -0.00005 -0.01262 0.00004 0.15408 27 A11 -0.00358 0.02161 0.00000 0.18551 28 A12 0.01376 -0.00085 0.00688 0.25658 29 A13 -0.12882 -0.10528 0.00000 0.36030 30 A14 -0.00029 -0.01227 0.00000 0.36030 31 A15 -0.00350 0.02156 -0.00008 0.36031 32 A16 0.01578 0.01650 -0.00053 0.36049 33 A17 0.02517 0.02384 0.00001 0.36060 34 A18 0.01378 -0.00092 0.00000 0.36060 35 A19 0.05687 0.03157 0.00004 0.36060 36 A20 0.00517 -0.00899 -0.00071 0.36132 37 A21 -0.06238 -0.02564 0.00000 0.36368 38 A22 -0.02399 -0.02994 -0.00198 0.36643 39 A23 -0.01372 -0.01891 -0.00005 0.39448 40 A24 -0.01248 -0.00526 -0.00038 0.39844 41 A25 0.10464 0.11813 -0.00001 0.41390 42 A26 0.02878 0.02849 -0.00262 0.43841 43 A27 -0.01105 -0.01473 0.000001000.00000 44 A28 0.10358 0.11733 0.000001000.00000 45 A29 0.03014 0.02986 0.000001000.00000 46 A30 -0.01136 -0.01523 0.000001000.00000 47 D1 -0.02378 -0.06016 0.000001000.00000 48 D2 -0.02254 -0.04518 0.000001000.00000 49 D3 0.11862 0.09135 0.000001000.00000 50 D4 0.11987 0.10633 0.000001000.00000 51 D5 0.05785 0.08263 0.000001000.00000 52 D6 -0.01462 0.00979 0.000001000.00000 53 D7 0.13949 0.11814 0.000001000.00000 54 D8 0.04655 0.06523 0.000001000.00000 55 D9 -0.02592 -0.00760 0.000001000.00000 56 D10 0.12819 0.10074 0.000001000.00000 57 D11 0.00110 0.00048 0.000001000.00000 58 D12 0.00367 0.00403 0.000001000.00000 59 D13 0.01732 0.00276 0.000001000.00000 60 D14 -0.00140 -0.00299 0.000001000.00000 61 D15 0.00117 0.00056 0.000001000.00000 62 D16 0.01482 -0.00071 0.000001000.00000 63 D17 -0.01508 -0.00172 0.000001000.00000 64 D18 -0.01251 0.00182 0.000001000.00000 65 D19 0.00114 0.00056 0.000001000.00000 66 D20 -0.05801 -0.08226 0.000001000.00000 67 D21 -0.04671 -0.06503 0.000001000.00000 68 D22 0.01452 -0.00966 0.000001000.00000 69 D23 0.02582 0.00757 0.000001000.00000 70 D24 -0.13954 -0.11813 0.000001000.00000 71 D25 -0.12824 -0.10090 0.000001000.00000 72 D26 0.02367 0.06017 0.000001000.00000 73 D27 -0.11864 -0.09137 0.000001000.00000 74 D28 0.02245 0.04536 0.000001000.00000 75 D29 -0.11987 -0.10618 0.000001000.00000 76 D30 0.06651 0.03649 0.000001000.00000 77 D31 0.06776 0.05147 0.000001000.00000 78 D32 0.00080 0.00037 0.000001000.00000 79 D33 0.01047 0.01490 0.000001000.00000 80 D34 0.01773 0.01520 0.000001000.00000 81 D35 -0.00861 -0.01399 0.000001000.00000 82 D36 0.00106 0.00054 0.000001000.00000 83 D37 0.00832 0.00084 0.000001000.00000 84 D38 -0.01630 -0.01460 0.000001000.00000 85 D39 -0.00663 -0.00007 0.000001000.00000 86 D40 0.00063 0.00023 0.000001000.00000 87 D41 -0.06755 -0.03759 0.000001000.00000 88 D42 -0.06878 -0.05240 0.000001000.00000 RFO step: Lambda0=1.319186309D-06 Lambda=-8.35906134D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.03093200 RMS(Int)= 0.00058258 Iteration 2 RMS(Cart)= 0.00097682 RMS(Int)= 0.00012651 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00012650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59873 -0.00105 0.00000 0.00156 0.00155 2.60029 R2 2.02950 -0.00058 0.00000 -0.00053 -0.00053 2.02897 R3 2.02728 0.00006 0.00000 0.00009 0.00009 2.02737 R4 2.60291 -0.00144 0.00000 0.00119 0.00120 2.60411 R5 2.03328 -0.00066 0.00000 0.00019 0.00019 2.03347 R6 4.34432 -0.00501 0.00000 -0.12493 -0.12491 4.21941 R7 2.02947 -0.00050 0.00000 -0.00056 -0.00056 2.02891 R8 2.02725 -0.00001 0.00000 0.00010 0.00010 2.02735 R9 2.60284 -0.00143 0.00000 0.00120 0.00120 2.60404 R10 2.02949 -0.00050 0.00000 -0.00056 -0.00056 2.02894 R11 2.02723 -0.00001 0.00000 0.00010 0.00010 2.02733 R12 2.59880 -0.00103 0.00000 0.00154 0.00154 2.60034 R13 2.03327 -0.00066 0.00000 0.00019 0.00019 2.03346 R14 2.02948 -0.00058 0.00000 -0.00052 -0.00052 2.02896 R15 2.02729 0.00006 0.00000 0.00008 0.00008 2.02738 R16 4.34529 -0.00422 0.00000 -0.11342 -0.11345 4.23184 A1 2.09006 -0.00057 0.00000 -0.00480 -0.00489 2.08518 A2 2.10427 0.00036 0.00000 -0.00270 -0.00284 2.10143 A3 2.01817 0.00020 0.00000 -0.00276 -0.00287 2.01530 A4 2.12401 0.00341 0.00000 -0.00142 -0.00176 2.12225 A5 2.07090 -0.00288 0.00000 -0.00705 -0.00718 2.06372 A6 2.05757 -0.00107 0.00000 -0.00029 -0.00047 2.05711 A7 1.72325 0.00159 0.00000 0.03559 0.03525 1.75850 A8 2.08752 -0.00021 0.00000 -0.00397 -0.00395 2.08357 A9 2.10290 0.00017 0.00000 -0.00210 -0.00232 2.10058 A10 1.58365 -0.00143 0.00000 -0.01236 -0.01223 1.57142 A11 1.75569 -0.00020 0.00000 -0.00024 -0.00018 1.75550 A12 2.02124 0.00001 0.00000 -0.00389 -0.00399 2.01725 A13 1.72334 0.00158 0.00000 0.03551 0.03518 1.75852 A14 1.58384 -0.00142 0.00000 -0.01231 -0.01218 1.57166 A15 1.75527 -0.00020 0.00000 -0.00023 -0.00017 1.75511 A16 2.08714 -0.00022 0.00000 -0.00390 -0.00389 2.08325 A17 2.10332 0.00018 0.00000 -0.00216 -0.00239 2.10093 A18 2.02124 0.00001 0.00000 -0.00387 -0.00398 2.01726 A19 2.12381 0.00342 0.00000 -0.00134 -0.00168 2.12212 A20 2.05770 -0.00107 0.00000 -0.00031 -0.00049 2.05720 A21 2.07102 -0.00288 0.00000 -0.00709 -0.00723 2.06379 A22 2.09027 -0.00057 0.00000 -0.00483 -0.00492 2.08535 A23 2.10405 0.00036 0.00000 -0.00269 -0.00282 2.10123 A24 2.01807 0.00020 0.00000 -0.00274 -0.00285 2.01522 A25 1.72303 0.00142 0.00000 0.03349 0.03315 1.75619 A26 1.57248 -0.00113 0.00000 -0.00614 -0.00602 1.56646 A27 1.76452 -0.00039 0.00000 -0.00327 -0.00314 1.76138 A28 1.72366 0.00140 0.00000 0.03320 0.03285 1.75651 A29 1.57123 -0.00110 0.00000 -0.00559 -0.00547 1.56576 A30 1.76536 -0.00040 0.00000 -0.00350 -0.00336 1.76200 D1 -0.36792 -0.00345 0.00000 -0.07766 -0.07758 -0.44551 D2 3.04297 -0.00094 0.00000 -0.03999 -0.03992 3.00305 D3 -3.09738 -0.00345 0.00000 -0.04852 -0.04860 3.13721 D4 0.31352 -0.00094 0.00000 -0.01084 -0.01094 0.30258 D5 -1.29109 0.00396 0.00000 0.06473 0.06487 -1.22621 D6 0.38215 0.00317 0.00000 0.07032 0.07031 0.45246 D7 3.11000 0.00309 0.00000 0.04199 0.04212 -3.13106 D8 1.58318 0.00119 0.00000 0.02633 0.02635 1.60953 D9 -3.02678 0.00041 0.00000 0.03192 0.03179 -2.99499 D10 -0.29892 0.00032 0.00000 0.00360 0.00360 -0.29532 D11 -0.00167 0.00001 0.00000 0.00027 0.00027 -0.00140 D12 2.09452 -0.00031 0.00000 -0.00228 -0.00239 2.09213 D13 -2.15630 -0.00063 0.00000 -0.00891 -0.00904 -2.16535 D14 -2.09820 0.00033 0.00000 0.00289 0.00300 -2.09520 D15 -0.00201 0.00001 0.00000 0.00034 0.00034 -0.00167 D16 2.03035 -0.00031 0.00000 -0.00629 -0.00631 2.02404 D17 2.15261 0.00065 0.00000 0.00956 0.00969 2.16230 D18 -2.03439 0.00033 0.00000 0.00701 0.00703 -2.02735 D19 -0.00202 0.00001 0.00000 0.00038 0.00037 -0.00165 D20 1.29214 -0.00396 0.00000 -0.06467 -0.06481 1.22732 D21 -1.58230 -0.00119 0.00000 -0.02628 -0.02630 -1.60860 D22 -0.38130 -0.00317 0.00000 -0.07027 -0.07026 -0.45156 D23 3.02745 -0.00040 0.00000 -0.03188 -0.03175 2.99570 D24 -3.10925 -0.00308 0.00000 -0.04197 -0.04210 3.13184 D25 0.29950 -0.00032 0.00000 -0.00358 -0.00358 0.29592 D26 0.36889 0.00346 0.00000 0.07760 0.07753 0.44642 D27 3.09802 0.00346 0.00000 0.04847 0.04856 -3.13660 D28 -3.04183 0.00095 0.00000 0.03994 0.03987 -3.00196 D29 -0.31270 0.00095 0.00000 0.01081 0.01090 -0.30180 D30 1.29265 -0.00406 0.00000 -0.06614 -0.06627 1.22638 D31 -1.57965 -0.00155 0.00000 -0.02847 -0.02860 -1.60824 D32 -0.00162 0.00001 0.00000 0.00026 0.00027 -0.00136 D33 -2.09873 0.00066 0.00000 0.00317 0.00319 -2.09554 D34 2.15704 0.00074 0.00000 0.00755 0.00760 2.16464 D35 2.09544 -0.00064 0.00000 -0.00266 -0.00267 2.09277 D36 -0.00167 0.00001 0.00000 0.00025 0.00025 -0.00142 D37 -2.02908 0.00009 0.00000 0.00463 0.00467 -2.02442 D38 -2.16004 -0.00073 0.00000 -0.00715 -0.00720 -2.16724 D39 2.02603 -0.00008 0.00000 -0.00424 -0.00427 2.02176 D40 -0.00138 0.00000 0.00000 0.00014 0.00014 -0.00124 D41 -1.29063 0.00404 0.00000 0.06562 0.06575 -1.22488 D42 1.58183 0.00153 0.00000 0.02796 0.02809 1.60993 Item Value Threshold Converged? Maximum Force 0.005009 0.000450 NO RMS Force 0.001773 0.000300 NO Maximum Displacement 0.096790 0.001800 NO RMS Displacement 0.030908 0.001200 NO Predicted change in Energy=-3.579176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.406626 -0.895304 1.041826 2 6 0 -1.280455 -1.439416 1.615492 3 6 0 -0.087087 -1.517174 0.930800 4 6 0 -0.576830 -3.083235 -0.583488 5 6 0 -1.882367 -3.367541 -0.246414 6 6 0 -2.898109 -2.467801 -0.474941 7 1 0 -2.301966 -0.174102 0.253338 8 1 0 -3.326975 -0.848031 1.591100 9 1 0 -1.401529 -2.058863 2.487010 10 1 0 0.114411 -0.816839 0.142344 11 1 0 0.776270 -1.954177 1.394050 12 1 0 -0.377398 -2.383499 -1.373017 13 1 0 0.201262 -3.795578 -0.388345 14 1 0 -2.059090 -4.169192 0.449313 15 1 0 -2.792721 -1.739198 -1.256487 16 1 0 -3.907261 -2.707315 -0.200647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376012 0.000000 3 C 2.404019 1.378034 0.000000 4 C 3.282809 2.834210 2.232815 0.000000 5 C 2.836611 2.747119 2.834206 1.377997 0.000000 6 C 2.239393 2.836246 3.283541 2.403930 1.376041 7 H 1.073685 2.121313 2.677403 3.484168 3.259428 8 H 1.072837 2.130392 3.373517 4.157916 3.436754 9 H 2.110129 1.076065 2.107836 3.340273 3.068461 10 H 2.677844 2.122126 1.073654 2.478144 3.262566 11 H 3.372848 2.131698 1.072828 2.648832 3.428859 12 H 3.487686 3.261594 2.478381 1.073667 2.121911 13 H 4.154282 3.429629 2.648474 1.072819 2.131871 14 H 3.345174 3.068864 3.339734 2.107860 1.076062 15 H 2.478602 3.259614 3.486255 2.677599 2.121437 16 H 2.660644 3.435991 4.158165 3.373374 2.130302 6 7 8 9 10 6 C 0.000000 7 H 2.479281 0.000000 8 H 2.660095 1.815057 0.000000 9 H 3.343671 3.058170 2.444608 0.000000 10 H 3.490271 2.502860 3.734033 3.055840 0.000000 11 H 4.154275 3.734358 4.254293 2.438920 1.816140 12 H 2.677243 3.351183 4.454622 4.006750 2.234417 13 H 3.372921 4.448932 5.005466 3.721934 3.026890 14 H 2.110197 4.007261 3.733808 3.006341 4.007069 15 H 1.073678 2.229336 3.031230 4.006416 3.355427 16 H 1.072843 3.033191 2.646512 3.731311 4.457060 11 12 13 14 15 11 H 0.000000 12 H 3.028520 0.000000 13 H 2.626466 1.816148 0.000000 14 H 3.719957 3.055761 2.439355 0.000000 15 H 4.450760 2.502496 3.734475 3.058241 0.000000 16 H 5.004572 3.733529 4.254351 2.444436 1.815007 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.118940 -1.202465 0.186410 2 6 0 1.373488 -0.001556 -0.435226 3 6 0 1.117242 1.201553 0.185938 4 6 0 -1.115572 1.202487 0.187355 5 6 0 -1.373630 0.000500 -0.435149 6 6 0 -1.120453 -1.201437 0.185124 7 1 0 1.113645 -1.251421 1.258966 8 1 0 1.322038 -2.128024 -0.316652 9 1 0 1.502846 0.001495 -1.503483 10 1 0 1.118615 1.251434 1.258432 11 1 0 1.314343 2.126260 -0.321040 12 1 0 -1.115801 1.250577 1.259944 13 1 0 -1.312121 2.128254 -0.317882 14 1 0 -1.503493 0.004926 -1.503337 15 1 0 -1.115690 -1.251918 1.257603 16 1 0 -1.324473 -2.126079 -0.319261 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342712 3.6249276 2.3422726 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5678331590 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.600602288 A.U. after 14 cycles Convg = 0.1397D-08 -V/T = 2.0018 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 -0.002400523 -0.006332762 -0.002347172 2 6 0.002737688 0.007982858 -0.000028765 3 6 -0.002017745 -0.007845453 -0.003908650 4 6 0.001776110 0.004219779 0.007734846 5 6 0.000007596 -0.000692416 -0.008407979 6 6 0.000480711 0.002894826 0.006521063 7 1 0.000311448 0.001217782 0.001553016 8 1 -0.000670109 -0.001029599 -0.000644245 9 1 0.000008236 0.001745058 0.000704760 10 1 0.000725935 0.001164117 0.001544489 11 1 0.000125072 -0.000635014 -0.000465528 12 1 -0.000140794 -0.001680226 -0.001197557 13 1 0.000433743 0.000381849 0.000540138 14 1 -0.000736300 -0.000642157 -0.001598111 15 1 -0.000540912 -0.001565214 -0.001129752 16 1 -0.000100156 0.000816571 0.001129445 ------------------------------------------------------------------- Cartesian Forces: Max 0.008407979 RMS 0.003011572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003093335 RMS 0.001061312 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.07194 0.00597 0.01513 0.01535 0.02018 Eigenvalues --- 0.02154 0.03932 0.04563 0.05024 0.05211 Eigenvalues --- 0.06099 0.06374 0.06420 0.06576 0.06751 Eigenvalues --- 0.07545 0.07857 0.08066 0.08122 0.08204 Eigenvalues --- 0.08778 0.09434 0.11680 0.15213 0.15233 Eigenvalues --- 0.15257 0.18830 0.25687 0.36030 0.36030 Eigenvalues --- 0.36031 0.36051 0.36060 0.36060 0.36060 Eigenvalues --- 0.36132 0.36368 0.36642 0.39400 0.39848 Eigenvalues --- 0.41419 0.438861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R9 D24 1 0.68300 -0.53831 -0.12367 -0.12353 -0.11598 D7 R12 R1 A25 A28 1 0.11598 0.11575 0.11549 0.11514 0.11436 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04465 0.11549 -0.00023 -0.07194 2 R2 0.00235 -0.00406 0.00003 0.00597 3 R3 0.00284 0.00263 -0.00008 0.01513 4 R4 -0.04708 -0.12367 -0.00796 0.01535 5 R5 -0.00003 -0.00722 0.00002 0.02018 6 R6 0.62361 0.68300 -0.00218 0.02154 7 R7 -0.00275 -0.00194 0.00000 0.03932 8 R8 -0.00329 0.00178 0.00170 0.04563 9 R9 -0.04686 -0.12353 0.00014 0.05024 10 R10 -0.00275 -0.00195 0.00000 0.05211 11 R11 -0.00329 0.00178 0.00000 0.06099 12 R12 0.04455 0.11575 0.00001 0.06374 13 R13 -0.00003 -0.00724 0.00032 0.06420 14 R14 0.00235 -0.00408 -0.00052 0.06576 15 R15 0.00284 0.00265 0.00000 0.06751 16 R16 -0.60426 -0.53831 -0.00179 0.07545 17 A1 -0.02572 -0.03079 0.00002 0.07857 18 A2 -0.01480 -0.02052 -0.00020 0.08066 19 A3 -0.01340 -0.00600 -0.00036 0.08122 20 A4 0.05569 0.03262 0.00000 0.08204 21 A5 -0.06077 -0.02605 0.00000 0.08778 22 A6 0.00447 -0.00988 0.00034 0.09434 23 A7 -0.12982 -0.10652 -0.00004 0.11680 24 A8 0.01699 0.01738 -0.00007 0.15213 25 A9 0.02774 0.02458 -0.00065 0.15233 26 A10 -0.00015 -0.01199 0.00002 0.15257 27 A11 -0.00344 0.02221 0.00000 0.18830 28 A12 0.01418 0.00029 0.00466 0.25687 29 A13 -0.12959 -0.10690 0.00000 0.36030 30 A14 -0.00041 -0.01165 0.00000 0.36030 31 A15 -0.00336 0.02216 -0.00001 0.36031 32 A16 0.01713 0.01746 -0.00001 0.36051 33 A17 0.02754 0.02461 0.00000 0.36060 34 A18 0.01420 0.00022 0.00000 0.36060 35 A19 0.05582 0.03264 0.00001 0.36060 36 A20 0.00447 -0.00984 -0.00049 0.36132 37 A21 -0.06090 -0.02606 0.00000 0.36368 38 A22 -0.02605 -0.03101 -0.00125 0.36642 39 A23 -0.01463 -0.02038 0.00001 0.39400 40 A24 -0.01326 -0.00596 0.00045 0.39848 41 A25 0.10428 0.11514 0.00000 0.41419 42 A26 0.02850 0.02831 -0.00001 0.43886 43 A27 -0.01002 -0.01264 0.000001000.00000 44 A28 0.10320 0.11436 0.000001000.00000 45 A29 0.02990 0.02966 0.000001000.00000 46 A30 -0.01034 -0.01313 0.000001000.00000 47 D1 -0.02541 -0.05722 0.000001000.00000 48 D2 -0.02320 -0.04282 0.000001000.00000 49 D3 0.11645 0.09150 0.000001000.00000 50 D4 0.11866 0.10589 0.000001000.00000 51 D5 0.05930 0.08013 0.000001000.00000 52 D6 -0.01278 0.00791 0.000001000.00000 53 D7 0.14134 0.11598 0.000001000.00000 54 D8 0.04605 0.06302 0.000001000.00000 55 D9 -0.02604 -0.00920 0.000001000.00000 56 D10 0.12809 0.09887 0.000001000.00000 57 D11 0.00109 0.00045 0.000001000.00000 58 D12 0.00423 0.00396 0.000001000.00000 59 D13 0.01834 0.00380 0.000001000.00000 60 D14 -0.00196 -0.00297 0.000001000.00000 61 D15 0.00118 0.00053 0.000001000.00000 62 D16 0.01529 0.00038 0.000001000.00000 63 D17 -0.01610 -0.00281 0.000001000.00000 64 D18 -0.01296 0.00069 0.000001000.00000 65 D19 0.00115 0.00053 0.000001000.00000 66 D20 -0.05949 -0.07978 0.000001000.00000 67 D21 -0.04623 -0.06284 0.000001000.00000 68 D22 0.01267 -0.00780 0.000001000.00000 69 D23 0.02593 0.00915 0.000001000.00000 70 D24 -0.14140 -0.11598 0.000001000.00000 71 D25 -0.12815 -0.09903 0.000001000.00000 72 D26 0.02529 0.05721 0.000001000.00000 73 D27 -0.11647 -0.09151 0.000001000.00000 74 D28 0.02309 0.04298 0.000001000.00000 75 D29 -0.11866 -0.10574 0.000001000.00000 76 D30 0.06296 0.03606 0.000001000.00000 77 D31 0.06517 0.05046 0.000001000.00000 78 D32 0.00083 0.00042 0.000001000.00000 79 D33 0.01049 0.01405 0.000001000.00000 80 D34 0.01860 0.01500 0.000001000.00000 81 D35 -0.00861 -0.01313 0.000001000.00000 82 D36 0.00105 0.00050 0.000001000.00000 83 D37 0.00916 0.00145 0.000001000.00000 84 D38 -0.01715 -0.01437 0.000001000.00000 85 D39 -0.00749 -0.00074 0.000001000.00000 86 D40 0.00062 0.00021 0.000001000.00000 87 D41 -0.06403 -0.03716 0.000001000.00000 88 D42 -0.06622 -0.05139 0.000001000.00000 RFO step: Lambda0=7.095165508D-07 Lambda=-3.71355507D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.699 Iteration 1 RMS(Cart)= 0.02508209 RMS(Int)= 0.00049354 Iteration 2 RMS(Cart)= 0.00080667 RMS(Int)= 0.00017824 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00017824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60029 0.00002 0.00000 0.00442 0.00442 2.60470 R2 2.02897 -0.00029 0.00000 -0.00026 -0.00026 2.02871 R3 2.02737 0.00020 0.00000 0.00082 0.00082 2.02819 R4 2.60411 0.00024 0.00000 0.00443 0.00443 2.60854 R5 2.03347 -0.00043 0.00000 -0.00005 -0.00005 2.03342 R6 4.21941 -0.00309 0.00000 -0.11292 -0.11291 4.10650 R7 2.02891 -0.00024 0.00000 -0.00025 -0.00025 2.02867 R8 2.02735 0.00016 0.00000 0.00084 0.00084 2.02819 R9 2.60404 0.00025 0.00000 0.00444 0.00444 2.60848 R10 2.02894 -0.00024 0.00000 -0.00025 -0.00025 2.02868 R11 2.02733 0.00016 0.00000 0.00084 0.00084 2.02817 R12 2.60034 0.00003 0.00000 0.00441 0.00441 2.60475 R13 2.03346 -0.00043 0.00000 -0.00005 -0.00005 2.03342 R14 2.02896 -0.00029 0.00000 -0.00025 -0.00025 2.02870 R15 2.02738 0.00020 0.00000 0.00082 0.00082 2.02820 R16 4.23184 -0.00222 0.00000 -0.10930 -0.10931 4.12253 A1 2.08518 -0.00040 0.00000 -0.00560 -0.00596 2.07922 A2 2.10143 0.00023 0.00000 -0.00466 -0.00489 2.09654 A3 2.01530 -0.00004 0.00000 -0.00601 -0.00619 2.00911 A4 2.12225 0.00238 0.00000 0.00055 0.00019 2.12243 A5 2.06372 -0.00178 0.00000 -0.00661 -0.00669 2.05703 A6 2.05711 -0.00094 0.00000 -0.00302 -0.00313 2.05398 A7 1.75850 0.00067 0.00000 0.03067 0.03029 1.78879 A8 2.08357 -0.00028 0.00000 -0.00602 -0.00641 2.07716 A9 2.10058 0.00007 0.00000 -0.00472 -0.00509 2.09549 A10 1.57142 0.00010 0.00000 0.00619 0.00635 1.57777 A11 1.75550 0.00006 0.00000 0.00506 0.00523 1.76074 A12 2.01725 -0.00017 0.00000 -0.00771 -0.00795 2.00931 A13 1.75852 0.00065 0.00000 0.03058 0.03020 1.78871 A14 1.57166 0.00010 0.00000 0.00619 0.00635 1.57801 A15 1.75511 0.00007 0.00000 0.00514 0.00532 1.76043 A16 2.08325 -0.00028 0.00000 -0.00591 -0.00629 2.07696 A17 2.10093 0.00007 0.00000 -0.00484 -0.00520 2.09573 A18 2.01726 -0.00017 0.00000 -0.00769 -0.00793 2.00933 A19 2.12212 0.00238 0.00000 0.00062 0.00027 2.12240 A20 2.05720 -0.00094 0.00000 -0.00306 -0.00317 2.05403 A21 2.06379 -0.00178 0.00000 -0.00666 -0.00674 2.05704 A22 2.08535 -0.00040 0.00000 -0.00564 -0.00600 2.07935 A23 2.10123 0.00024 0.00000 -0.00463 -0.00485 2.09637 A24 2.01522 -0.00004 0.00000 -0.00598 -0.00616 2.00906 A25 1.75619 0.00051 0.00000 0.03008 0.02970 1.78588 A26 1.56646 0.00005 0.00000 0.00659 0.00672 1.57318 A27 1.76138 -0.00013 0.00000 0.00036 0.00057 1.76195 A28 1.75651 0.00050 0.00000 0.02983 0.02945 1.78596 A29 1.56576 0.00006 0.00000 0.00706 0.00719 1.57296 A30 1.76200 -0.00014 0.00000 0.00008 0.00029 1.76229 D1 -0.44551 -0.00245 0.00000 -0.08438 -0.08429 -0.52979 D2 3.00305 -0.00099 0.00000 -0.04998 -0.04984 2.95321 D3 3.13721 -0.00191 0.00000 -0.04110 -0.04126 3.09594 D4 0.30258 -0.00045 0.00000 -0.00670 -0.00682 0.29576 D5 -1.22621 0.00211 0.00000 0.05964 0.05979 -1.16642 D6 0.45246 0.00255 0.00000 0.08339 0.08331 0.53577 D7 -3.13106 0.00154 0.00000 0.03430 0.03451 -3.09655 D8 1.60953 0.00051 0.00000 0.02476 0.02480 1.63433 D9 -2.99499 0.00094 0.00000 0.04851 0.04832 -2.94667 D10 -0.29532 -0.00006 0.00000 -0.00058 -0.00048 -0.29580 D11 -0.00140 0.00001 0.00000 0.00042 0.00042 -0.00098 D12 2.09213 -0.00018 0.00000 -0.00089 -0.00082 2.09132 D13 -2.16535 -0.00033 0.00000 -0.00698 -0.00706 -2.17241 D14 -2.09520 0.00020 0.00000 0.00184 0.00177 -2.09343 D15 -0.00167 0.00001 0.00000 0.00054 0.00054 -0.00113 D16 2.02404 -0.00014 0.00000 -0.00556 -0.00571 2.01832 D17 2.16230 0.00034 0.00000 0.00796 0.00804 2.17034 D18 -2.02735 0.00016 0.00000 0.00666 0.00681 -2.02055 D19 -0.00165 0.00001 0.00000 0.00056 0.00056 -0.00109 D20 1.22732 -0.00211 0.00000 -0.05978 -0.05994 1.16738 D21 -1.60860 -0.00051 0.00000 -0.02484 -0.02488 -1.63348 D22 -0.45156 -0.00254 0.00000 -0.08351 -0.08342 -0.53499 D23 2.99570 -0.00094 0.00000 -0.04856 -0.04837 2.94733 D24 3.13184 -0.00154 0.00000 -0.03445 -0.03466 3.09718 D25 0.29592 0.00006 0.00000 0.00050 0.00039 0.29632 D26 0.44642 0.00245 0.00000 0.08413 0.08404 0.53046 D27 -3.13660 0.00191 0.00000 0.04094 0.04111 -3.09550 D28 -3.00196 0.00099 0.00000 0.04967 0.04953 -2.95243 D29 -0.30180 0.00045 0.00000 0.00648 0.00660 -0.29520 D30 1.22638 -0.00219 0.00000 -0.06036 -0.06050 1.16588 D31 -1.60824 -0.00073 0.00000 -0.02597 -0.02606 -1.63431 D32 -0.00136 0.00000 0.00000 0.00043 0.00043 -0.00092 D33 -2.09554 0.00035 0.00000 0.00163 0.00152 -2.09402 D34 2.16464 0.00039 0.00000 0.00623 0.00625 2.17090 D35 2.09277 -0.00034 0.00000 -0.00079 -0.00068 2.09209 D36 -0.00142 0.00001 0.00000 0.00041 0.00041 -0.00101 D37 -2.02442 0.00005 0.00000 0.00502 0.00514 -2.01927 D38 -2.16724 -0.00039 0.00000 -0.00550 -0.00552 -2.17275 D39 2.02176 -0.00004 0.00000 -0.00430 -0.00443 2.01733 D40 -0.00124 0.00000 0.00000 0.00031 0.00030 -0.00093 D41 -1.22488 0.00218 0.00000 0.05971 0.05986 -1.16502 D42 1.60993 0.00072 0.00000 0.02525 0.02535 1.63528 Item Value Threshold Converged? Maximum Force 0.003093 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.089054 0.001800 NO RMS Displacement 0.025096 0.001200 NO Predicted change in Energy=-1.853039D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415357 -0.917573 1.025020 2 6 0 -1.275605 -1.422368 1.613231 3 6 0 -0.091945 -1.541101 0.913017 4 6 0 -0.568489 -3.065484 -0.560545 5 6 0 -1.882647 -3.366450 -0.264295 6 6 0 -2.893986 -2.449112 -0.452975 7 1 0 -2.320719 -0.188523 0.242695 8 1 0 -3.333634 -0.874711 1.578956 9 1 0 -1.389438 -2.011737 2.506287 10 1 0 0.121895 -0.839513 0.129116 11 1 0 0.769474 -1.975833 1.382988 12 1 0 -0.359151 -2.374216 -1.354774 13 1 0 0.204853 -3.783783 -0.365908 14 1 0 -2.068829 -4.190103 0.402630 15 1 0 -2.801470 -1.723254 -1.238510 16 1 0 -3.901422 -2.693503 -0.174998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378349 0.000000 3 C 2.408231 1.380380 0.000000 4 C 3.246300 2.815164 2.173068 0.000000 5 C 2.818352 2.770029 2.815062 1.380346 0.000000 6 C 2.181551 2.818256 3.246821 2.408199 1.378374 7 H 1.073547 2.119672 2.691882 3.463006 3.247794 8 H 1.073273 2.129927 3.375811 4.125891 3.422236 9 H 2.108045 1.076040 2.107960 3.345116 3.123240 10 H 2.691912 2.120218 1.073524 2.430476 3.249365 11 H 3.375086 2.131122 1.073270 2.599001 3.417763 12 H 3.466008 3.248839 2.430711 1.073534 2.120074 13 H 4.124965 3.418337 2.598723 1.073263 2.131232 14 H 3.349164 3.123318 3.344515 2.107960 1.076038 15 H 2.433469 3.248265 3.464646 2.692104 2.119770 16 H 2.608133 3.421763 4.126005 3.375716 2.129856 6 7 8 9 10 6 C 0.000000 7 H 2.433691 0.000000 8 H 2.607828 1.811752 0.000000 9 H 3.348461 3.052088 2.435707 0.000000 10 H 3.467733 2.530425 3.747527 3.051095 0.000000 11 H 4.125008 3.747537 4.252807 2.433925 1.811844 12 H 2.691512 3.343188 4.438788 4.012565 2.188298 13 H 3.375164 4.435629 4.976554 3.732481 2.986747 14 H 2.108078 4.012689 3.738355 3.103583 4.012548 15 H 1.073543 2.186433 2.990207 4.012550 3.346261 16 H 1.073278 2.991323 2.589737 3.736865 4.440366 11 12 13 14 15 11 H 0.000000 12 H 2.987950 0.000000 13 H 2.578007 1.811860 0.000000 14 H 3.730960 3.051052 2.434210 0.000000 15 H 4.437082 2.530255 3.747692 3.052122 0.000000 16 H 4.975906 3.747199 4.252841 2.435542 1.811721 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.090076 -1.204445 0.181545 2 6 0 1.385022 -0.001313 -0.422877 3 6 0 1.087234 1.203784 0.180871 4 6 0 -1.085833 1.204680 0.181776 5 6 0 -1.385006 0.000430 -0.422901 6 6 0 -1.091474 -1.203512 0.180653 7 1 0 1.092175 -1.265214 1.253369 8 1 0 1.293803 -2.127143 -0.327413 9 1 0 1.551764 -0.000176 -1.485919 10 1 0 1.095191 1.265209 1.252607 11 1 0 1.290036 2.125662 -0.329933 12 1 0 -1.093106 1.264895 1.253595 13 1 0 -1.287969 2.127330 -0.327883 14 1 0 -1.551817 0.002549 -1.485928 15 1 0 -1.094257 -1.265360 1.252409 16 1 0 -1.295934 -2.125503 -0.329303 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5385950 3.7049053 2.3659444 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3832013202 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.602418418 A.U. after 12 cycles Convg = 0.2200D-08 -V/T = 2.0017 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 -0.000559465 -0.002659605 -0.000643023 2 6 0.000739931 0.003588200 0.000128655 3 6 -0.001085805 -0.004044835 -0.002411440 4 6 0.000993845 0.002571027 0.003973585 5 6 -0.000493043 -0.000299160 -0.003629363 6 6 0.000509257 0.000741476 0.002640179 7 1 0.000129078 0.001005594 0.000864610 8 1 -0.000244231 -0.000332710 -0.000092516 9 1 -0.000063300 0.000513874 0.000244359 10 1 0.000657885 0.001069073 0.000924490 11 1 0.000112411 -0.000113001 0.000041244 12 1 0.000003454 -0.001070086 -0.001136670 13 1 0.000115609 -0.000084200 0.000083450 14 1 -0.000285116 -0.000203999 -0.000446541 15 1 -0.000438244 -0.000847854 -0.000922474 16 1 -0.000092268 0.000166207 0.000381455 ------------------------------------------------------------------- Cartesian Forces: Max 0.004044835 RMS 0.001434222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001405023 RMS 0.000474527 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.07207 0.00597 0.01456 0.01602 0.02037 Eigenvalues --- 0.02158 0.04037 0.04497 0.04863 0.05241 Eigenvalues --- 0.06298 0.06418 0.06442 0.06595 0.06607 Eigenvalues --- 0.07539 0.07860 0.08183 0.08198 0.08270 Eigenvalues --- 0.08736 0.09677 0.11859 0.15075 0.15114 Eigenvalues --- 0.15654 0.19095 0.25678 0.36030 0.36030 Eigenvalues --- 0.36031 0.36053 0.36060 0.36060 0.36060 Eigenvalues --- 0.36133 0.36368 0.36641 0.39354 0.39840 Eigenvalues --- 0.41464 0.438851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R9 R12 1 0.69528 -0.52921 -0.12385 -0.12370 0.11520 R1 D7 D24 A25 A28 1 0.11492 0.11201 -0.11200 0.11092 0.11018 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04414 0.11492 -0.00087 -0.07207 2 R2 0.00233 -0.00405 0.00002 0.00597 3 R3 0.00285 0.00257 -0.00001 0.01456 4 R4 -0.04650 -0.12385 -0.00334 0.01602 5 R5 -0.00003 -0.00724 0.00001 0.02037 6 R6 0.62161 0.69528 -0.00080 0.02158 7 R7 -0.00277 -0.00193 0.00000 0.04037 8 R8 -0.00329 0.00172 0.00097 0.04497 9 R9 -0.04629 -0.12370 -0.00030 0.04863 10 R10 -0.00277 -0.00193 0.00000 0.05241 11 R11 -0.00329 0.00172 0.00000 0.06298 12 R12 0.04402 0.11520 0.00000 0.06418 13 R13 -0.00003 -0.00726 0.00002 0.06442 14 R14 0.00233 -0.00407 0.00041 0.06595 15 R15 0.00285 0.00260 -0.00002 0.06607 16 R16 -0.60803 -0.52921 0.00023 0.07539 17 A1 -0.02875 -0.03239 0.00000 0.07860 18 A2 -0.01629 -0.02193 -0.00055 0.08183 19 A3 -0.01463 -0.00674 0.00026 0.08198 20 A4 0.05449 0.03358 0.00000 0.08270 21 A5 -0.05906 -0.02607 0.00000 0.08736 22 A6 0.00371 -0.01046 0.00015 0.09677 23 A7 -0.13053 -0.10961 0.00061 0.11859 24 A8 0.01997 0.01971 0.00030 0.15075 25 A9 0.03068 0.02642 0.00000 0.15114 26 A10 0.00019 -0.01215 0.00000 0.15654 27 A11 -0.00368 0.02206 0.00001 0.19095 28 A12 0.01509 0.00243 0.00214 0.25678 29 A13 -0.13028 -0.10996 0.00000 0.36030 30 A14 -0.00007 -0.01182 0.00000 0.36030 31 A15 -0.00360 0.02199 0.00012 0.36031 32 A16 0.02014 0.01978 0.00034 0.36053 33 A17 0.03044 0.02645 0.00000 0.36060 34 A18 0.01511 0.00236 0.00000 0.36060 35 A19 0.05469 0.03363 0.00003 0.36060 36 A20 0.00369 -0.01044 -0.00003 0.36133 37 A21 -0.05924 -0.02609 0.00000 0.36368 38 A22 -0.02911 -0.03260 -0.00027 0.36641 39 A23 -0.01608 -0.02179 0.00003 0.39354 40 A24 -0.01448 -0.00671 0.00062 0.39840 41 A25 0.10399 0.11092 -0.00001 0.41464 42 A26 0.02848 0.02708 0.00003 0.43885 43 A27 -0.00866 -0.01076 0.000001000.00000 44 A28 0.10291 0.11018 0.000001000.00000 45 A29 0.02990 0.02838 0.000001000.00000 46 A30 -0.00898 -0.01124 0.000001000.00000 47 D1 -0.02695 -0.04951 0.000001000.00000 48 D2 -0.02395 -0.03726 0.000001000.00000 49 D3 0.11449 0.09301 0.000001000.00000 50 D4 0.11750 0.10526 0.000001000.00000 51 D5 0.05996 0.07449 0.000001000.00000 52 D6 -0.01073 0.00145 0.000001000.00000 53 D7 0.14217 0.11201 0.000001000.00000 54 D8 0.04520 0.05931 0.000001000.00000 55 D9 -0.02549 -0.01372 0.000001000.00000 56 D10 0.12741 0.09683 0.000001000.00000 57 D11 0.00108 0.00039 0.000001000.00000 58 D12 0.00420 0.00285 0.000001000.00000 59 D13 0.01929 0.00492 0.000001000.00000 60 D14 -0.00194 -0.00199 0.000001000.00000 61 D15 0.00119 0.00048 0.000001000.00000 62 D16 0.01627 0.00254 0.000001000.00000 63 D17 -0.01705 -0.00405 0.000001000.00000 64 D18 -0.01392 -0.00159 0.000001000.00000 65 D19 0.00116 0.00047 0.000001000.00000 66 D20 -0.06019 -0.07416 0.000001000.00000 67 D21 -0.04541 -0.05915 0.000001000.00000 68 D22 0.01059 -0.00136 0.000001000.00000 69 D23 0.02537 0.01365 0.000001000.00000 70 D24 -0.14225 -0.11200 0.000001000.00000 71 D25 -0.12748 -0.09699 0.000001000.00000 72 D26 0.02681 0.04952 0.000001000.00000 73 D27 -0.11453 -0.09300 0.000001000.00000 74 D28 0.02382 0.03744 0.000001000.00000 75 D29 -0.11752 -0.10508 0.000001000.00000 76 D30 0.05961 0.03841 0.000001000.00000 77 D31 0.06261 0.05066 0.000001000.00000 78 D32 0.00087 0.00044 0.000001000.00000 79 D33 0.01012 0.01274 0.000001000.00000 80 D34 0.01933 0.01455 0.000001000.00000 81 D35 -0.00821 -0.01186 0.000001000.00000 82 D36 0.00104 0.00044 0.000001000.00000 83 D37 0.01025 0.00225 0.000001000.00000 84 D38 -0.01785 -0.01394 0.000001000.00000 85 D39 -0.00860 -0.00164 0.000001000.00000 86 D40 0.00061 0.00017 0.000001000.00000 87 D41 -0.06070 -0.03946 0.000001000.00000 88 D42 -0.06369 -0.05154 0.000001000.00000 RFO step: Lambda0=1.043937207D-05 Lambda=-7.46885333D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01404429 RMS(Int)= 0.00022636 Iteration 2 RMS(Cart)= 0.00031805 RMS(Int)= 0.00012406 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60470 -0.00024 0.00000 0.00349 0.00349 2.60819 R2 2.02871 0.00006 0.00000 0.00069 0.00069 2.02940 R3 2.02819 0.00015 0.00000 0.00082 0.00082 2.02901 R4 2.60854 0.00045 0.00000 0.00204 0.00204 2.61058 R5 2.03342 -0.00007 0.00000 0.00044 0.00044 2.03386 R6 4.10650 -0.00132 0.00000 -0.05367 -0.05367 4.05284 R7 2.02867 0.00015 0.00000 0.00104 0.00104 2.02971 R8 2.02819 0.00015 0.00000 0.00093 0.00093 2.02911 R9 2.60848 0.00045 0.00000 0.00207 0.00207 2.61055 R10 2.02868 0.00015 0.00000 0.00103 0.00103 2.02972 R11 2.02817 0.00015 0.00000 0.00093 0.00093 2.02910 R12 2.60475 -0.00024 0.00000 0.00346 0.00345 2.60820 R13 2.03342 -0.00007 0.00000 0.00044 0.00044 2.03386 R14 2.02870 0.00006 0.00000 0.00070 0.00070 2.02940 R15 2.02820 0.00015 0.00000 0.00082 0.00082 2.02902 R16 4.12253 -0.00007 0.00000 -0.06644 -0.06645 4.05608 A1 2.07922 -0.00019 0.00000 -0.00427 -0.00463 2.07459 A2 2.09654 0.00004 0.00000 -0.00681 -0.00698 2.08956 A3 2.00911 -0.00009 0.00000 -0.00599 -0.00618 2.00293 A4 2.12243 0.00104 0.00000 0.00045 0.00025 2.12268 A5 2.05703 -0.00078 0.00000 -0.00551 -0.00556 2.05146 A6 2.05398 -0.00042 0.00000 -0.00286 -0.00294 2.05104 A7 1.78879 0.00015 0.00000 0.01710 0.01694 1.80573 A8 2.07716 -0.00016 0.00000 -0.00349 -0.00384 2.07332 A9 2.09549 -0.00009 0.00000 -0.00723 -0.00741 2.08808 A10 1.57777 0.00066 0.00000 0.01610 0.01615 1.59392 A11 1.76074 0.00006 0.00000 0.00444 0.00457 1.76531 A12 2.00931 -0.00015 0.00000 -0.00711 -0.00733 2.00197 A13 1.78871 0.00014 0.00000 0.01708 0.01692 1.80563 A14 1.57801 0.00066 0.00000 0.01602 0.01607 1.59408 A15 1.76043 0.00007 0.00000 0.00459 0.00472 1.76514 A16 2.07696 -0.00016 0.00000 -0.00335 -0.00370 2.07326 A17 2.09573 -0.00010 0.00000 -0.00737 -0.00756 2.08817 A18 2.00933 -0.00015 0.00000 -0.00711 -0.00733 2.00200 A19 2.12240 0.00104 0.00000 0.00050 0.00030 2.12270 A20 2.05403 -0.00042 0.00000 -0.00289 -0.00297 2.05106 A21 2.05704 -0.00078 0.00000 -0.00555 -0.00561 2.05144 A22 2.07935 -0.00019 0.00000 -0.00433 -0.00470 2.07465 A23 2.09637 0.00004 0.00000 -0.00674 -0.00690 2.08947 A24 2.00906 -0.00009 0.00000 -0.00595 -0.00614 2.00292 A25 1.78588 -0.00004 0.00000 0.01956 0.01941 1.80529 A26 1.57318 0.00054 0.00000 0.01484 0.01488 1.58806 A27 1.76195 0.00002 0.00000 0.00198 0.00213 1.76408 A28 1.78596 -0.00004 0.00000 0.01942 0.01927 1.80523 A29 1.57296 0.00054 0.00000 0.01512 0.01516 1.58811 A30 1.76229 0.00001 0.00000 0.00173 0.00188 1.76417 D1 -0.52979 -0.00124 0.00000 -0.06511 -0.06503 -0.59482 D2 2.95321 -0.00063 0.00000 -0.03825 -0.03815 2.91506 D3 3.09594 -0.00067 0.00000 -0.02418 -0.02430 3.07164 D4 0.29576 -0.00006 0.00000 0.00268 0.00258 0.29834 D5 -1.16642 0.00058 0.00000 0.03794 0.03798 -1.12844 D6 0.53577 0.00140 0.00000 0.06599 0.06593 0.60170 D7 -3.09655 0.00045 0.00000 0.02371 0.02384 -3.07271 D8 1.63433 -0.00010 0.00000 0.01063 0.01062 1.64495 D9 -2.94667 0.00072 0.00000 0.03868 0.03857 -2.90810 D10 -0.29580 -0.00024 0.00000 -0.00360 -0.00352 -0.29932 D11 -0.00098 0.00000 0.00000 0.00065 0.00065 -0.00033 D12 2.09132 0.00003 0.00000 0.00366 0.00376 2.09508 D13 -2.17241 0.00002 0.00000 0.00032 0.00035 -2.17206 D14 -2.09343 -0.00002 0.00000 -0.00224 -0.00235 -2.09578 D15 -0.00113 0.00000 0.00000 0.00077 0.00077 -0.00036 D16 2.01832 0.00000 0.00000 -0.00257 -0.00264 2.01568 D17 2.17034 -0.00002 0.00000 0.00110 0.00107 2.17141 D18 -2.02055 0.00001 0.00000 0.00411 0.00418 -2.01637 D19 -0.00109 0.00000 0.00000 0.00077 0.00077 -0.00032 D20 1.16738 -0.00059 0.00000 -0.03846 -0.03850 1.12889 D21 -1.63348 0.00009 0.00000 -0.01104 -0.01103 -1.64451 D22 -0.53499 -0.00141 0.00000 -0.06644 -0.06638 -0.60137 D23 2.94733 -0.00072 0.00000 -0.03903 -0.03892 2.90842 D24 3.09718 -0.00045 0.00000 -0.02412 -0.02426 3.07292 D25 0.29632 0.00024 0.00000 0.00329 0.00321 0.29952 D26 0.53046 0.00124 0.00000 0.06462 0.06454 0.59500 D27 -3.09550 0.00068 0.00000 0.02384 0.02395 -3.07154 D28 -2.95243 0.00062 0.00000 0.03766 0.03757 -2.91486 D29 -0.29520 0.00006 0.00000 -0.00312 -0.00302 -0.29822 D30 1.16588 -0.00068 0.00000 -0.03730 -0.03736 1.12852 D31 -1.63431 -0.00007 0.00000 -0.01043 -0.01048 -1.64479 D32 -0.00092 0.00000 0.00000 0.00065 0.00065 -0.00027 D33 -2.09402 0.00007 0.00000 -0.00120 -0.00133 -2.09535 D34 2.17090 0.00003 0.00000 0.00145 0.00142 2.17231 D35 2.09209 -0.00006 0.00000 0.00252 0.00265 2.09474 D36 -0.00101 0.00000 0.00000 0.00067 0.00067 -0.00034 D37 -2.01927 -0.00003 0.00000 0.00332 0.00341 -2.01586 D38 -2.17275 -0.00003 0.00000 -0.00021 -0.00018 -2.17294 D39 2.01733 0.00003 0.00000 -0.00207 -0.00216 2.01517 D40 -0.00093 0.00000 0.00000 0.00059 0.00058 -0.00035 D41 -1.16502 0.00068 0.00000 0.03658 0.03664 -1.12838 D42 1.63528 0.00006 0.00000 0.00962 0.00967 1.64494 Item Value Threshold Converged? Maximum Force 0.001405 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.052132 0.001800 NO RMS Displacement 0.014090 0.001200 NO Predicted change in Energy=-3.830132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.420808 -0.930899 1.014662 2 6 0 -1.271841 -1.409168 1.611379 3 6 0 -0.093880 -1.552066 0.903978 4 6 0 -0.564088 -3.056935 -0.549941 5 6 0 -1.882906 -3.365543 -0.278160 6 6 0 -2.891472 -2.437342 -0.440013 7 1 0 -2.334129 -0.187694 0.244323 8 1 0 -3.335642 -0.892730 1.575438 9 1 0 -1.382409 -1.984150 2.514447 10 1 0 0.135035 -0.841830 0.131449 11 1 0 0.763538 -1.986545 1.382542 12 1 0 -0.346470 -2.381549 -1.356256 13 1 0 0.202588 -3.782418 -0.352874 14 1 0 -2.074062 -4.199270 0.375077 15 1 0 -2.813291 -1.720127 -1.235485 16 1 0 -3.896633 -2.688997 -0.158631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380194 0.000000 3 C 2.410952 1.381459 0.000000 4 C 3.227293 2.808443 2.144669 0.000000 5 C 2.808597 2.787679 2.808338 1.381443 0.000000 6 C 2.146386 2.808657 3.227467 2.410954 1.380202 7 H 1.073914 2.118795 2.704694 3.463589 3.251970 8 H 1.073708 2.127739 3.375589 4.108836 3.414830 9 H 2.106410 1.076273 2.107276 3.348282 3.155534 10 H 2.705611 2.119285 1.074076 2.420693 3.257145 11 H 3.374875 2.128027 1.073760 2.577366 3.415147 12 H 3.468215 3.257099 2.420848 1.074081 2.119238 13 H 4.108956 3.415340 2.577216 1.073756 2.128063 14 H 3.348365 3.155419 3.347917 2.107275 1.076272 15 H 2.416628 3.252291 3.464209 2.704801 2.118840 16 H 2.577904 3.414737 4.108854 3.375553 2.127698 6 7 8 9 10 6 C 0.000000 7 H 2.416581 0.000000 8 H 2.577820 1.808859 0.000000 9 H 3.348356 3.047374 2.426532 0.000000 10 H 3.468713 2.556835 3.759428 3.047329 0.000000 11 H 4.109017 3.758583 4.246989 2.426170 1.808487 12 H 2.705485 3.365359 4.443710 4.026592 2.194504 13 H 3.374912 4.440002 4.958604 3.737314 2.980972 14 H 2.106401 4.022123 3.737065 3.156271 4.026397 15 H 1.073911 2.183525 2.976361 4.022329 3.366384 16 H 1.073711 2.976627 2.558961 3.736774 4.444156 11 12 13 14 15 11 H 0.000000 12 H 2.981470 0.000000 13 H 2.559588 1.808501 0.000000 14 H 3.736725 3.047327 2.426276 0.000000 15 H 4.440580 2.556809 3.758667 3.047380 0.000000 16 H 4.958412 3.759320 4.246989 2.426424 1.808854 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072883 -1.205485 0.178287 2 6 0 1.393879 -0.000800 -0.413852 3 6 0 1.072609 1.205467 0.177869 4 6 0 -1.072060 1.205870 0.178130 5 6 0 -1.393800 -0.000091 -0.413921 6 6 0 -1.073503 -1.205083 0.177994 7 1 0 1.091265 -1.277756 1.249609 8 1 0 1.279020 -2.124081 -0.337985 9 1 0 1.578266 -0.000995 -1.474213 10 1 0 1.097584 1.279071 1.249129 11 1 0 1.280267 2.122907 -0.339956 12 1 0 -1.096920 1.279095 1.249423 13 1 0 -1.279321 2.123582 -0.339365 14 1 0 -1.578005 0.000025 -1.474313 15 1 0 -1.092259 -1.277710 1.249282 16 1 0 -1.279941 -2.123406 -0.338649 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5413856 3.7413025 2.3745028 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7150232821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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=4687201. SCF Done: E(RHF) = -231.602787471 A.U. after 11 cycles Convg = 0.4670D-08 -V/T = 2.0017 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 -0.000384207 0.000221870 0.000011947 2 6 -0.000198616 -0.000499868 -0.000008062 3 6 0.000297447 -0.000654811 -0.000722048 4 6 0.000688927 0.000588057 0.000484492 5 6 -0.000032445 0.000059097 0.000525037 6 6 -0.000416757 0.000098654 -0.000088052 7 1 -0.000039084 0.000243105 0.000020465 8 1 -0.000128803 0.000023248 0.000040670 9 1 -0.000065759 -0.000167866 -0.000068954 10 1 0.000098360 -0.000011621 -0.000151989 11 1 0.000137035 -0.000045352 0.000006026 12 1 0.000142001 0.000112328 -0.000028259 13 1 0.000133094 -0.000053664 0.000002557 14 1 0.000015641 0.000081532 0.000172637 15 1 -0.000110800 -0.000001406 -0.000215746 16 1 -0.000136033 0.000006696 0.000019279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722048 RMS 0.000265793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001171250 RMS 0.000243653 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.07194 0.00597 0.01421 0.01533 0.02054 Eigenvalues --- 0.02162 0.04121 0.04528 0.04771 0.05292 Eigenvalues --- 0.06306 0.06460 0.06476 0.06642 0.06658 Eigenvalues --- 0.07497 0.07867 0.08235 0.08251 0.08298 Eigenvalues --- 0.08718 0.09831 0.11971 0.14947 0.14997 Eigenvalues --- 0.15927 0.19257 0.25646 0.36030 0.36030 Eigenvalues --- 0.36031 0.36054 0.36060 0.36060 0.36060 Eigenvalues --- 0.36132 0.36368 0.36641 0.39341 0.39832 Eigenvalues --- 0.41505 0.438991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 R4 R9 R12 1 0.71107 -0.51453 -0.12428 -0.12412 0.11441 A13 R1 A7 D7 D24 1 -0.11438 0.11412 -0.11407 0.10597 -0.10588 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04389 0.11412 -0.00084 -0.07194 2 R2 0.00235 -0.00415 0.00001 0.00597 3 R3 0.00288 0.00245 0.00000 0.01421 4 R4 -0.04607 -0.12428 -0.00027 0.01533 5 R5 -0.00002 -0.00734 0.00000 0.02054 6 R6 0.62210 0.71107 -0.00029 0.02162 7 R7 -0.00274 -0.00205 0.00001 0.04121 8 R8 -0.00326 0.00158 -0.00050 0.04528 9 R9 -0.04586 -0.12412 -0.00030 0.04771 10 R10 -0.00274 -0.00206 0.00000 0.05292 11 R11 -0.00326 0.00159 0.00000 0.06306 12 R12 0.04375 0.11441 0.00001 0.06460 13 R13 -0.00002 -0.00736 -0.00007 0.06476 14 R14 0.00235 -0.00416 -0.00006 0.06642 15 R15 0.00288 0.00248 -0.00069 0.06658 16 R16 -0.60893 -0.51453 0.00065 0.07497 17 A1 -0.03172 -0.03360 0.00000 0.07867 18 A2 -0.01776 -0.02195 -0.00013 0.08235 19 A3 -0.01583 -0.00664 0.00009 0.08251 20 A4 0.05348 0.03455 0.00000 0.08298 21 A5 -0.05744 -0.02552 0.00000 0.08718 22 A6 0.00305 -0.01050 -0.00002 0.09831 23 A7 -0.13130 -0.11407 0.00047 0.11971 24 A8 0.02300 0.02244 0.00001 0.14947 25 A9 0.03257 0.02919 0.00000 0.14997 26 A10 0.00113 -0.01460 -0.00001 0.15927 27 A11 -0.00418 0.02091 0.00000 0.19257 28 A12 0.01595 0.00525 0.00110 0.25646 29 A13 -0.13104 -0.11438 0.00000 0.36030 30 A14 0.00085 -0.01426 0.00000 0.36030 31 A15 -0.00409 0.02081 0.00001 0.36031 32 A16 0.02320 0.02248 0.00036 0.36054 33 A17 0.03230 0.02925 0.00000 0.36060 34 A18 0.01598 0.00518 0.00000 0.36060 35 A19 0.05377 0.03466 0.00001 0.36060 36 A20 0.00300 -0.01050 0.00004 0.36132 37 A21 -0.05767 -0.02556 0.00000 0.36368 38 A22 -0.03208 -0.03377 0.00006 0.36641 39 A23 -0.01753 -0.02182 0.00002 0.39341 40 A24 -0.01568 -0.00661 0.00023 0.39832 41 A25 0.10366 0.10574 0.00000 0.41505 42 A26 0.02880 0.02374 0.00121 0.43899 43 A27 -0.00728 -0.00991 0.000001000.00000 44 A28 0.10259 0.10504 0.000001000.00000 45 A29 0.03023 0.02497 0.000001000.00000 46 A30 -0.00759 -0.01033 0.000001000.00000 47 D1 -0.02733 -0.03507 0.000001000.00000 48 D2 -0.02421 -0.02788 0.000001000.00000 49 D3 0.11376 0.09680 0.000001000.00000 50 D4 0.11688 0.10400 0.000001000.00000 51 D5 0.05948 0.06565 0.000001000.00000 52 D6 -0.00971 -0.01215 0.000001000.00000 53 D7 0.14161 0.10597 0.000001000.00000 54 D8 0.04419 0.05543 0.000001000.00000 55 D9 -0.02500 -0.02237 0.000001000.00000 56 D10 0.12632 0.09576 0.000001000.00000 57 D11 0.00105 0.00021 0.000001000.00000 58 D12 0.00379 0.00058 0.000001000.00000 59 D13 0.01988 0.00513 0.000001000.00000 60 D14 -0.00154 -0.00007 0.000001000.00000 61 D15 0.00120 0.00030 0.000001000.00000 62 D16 0.01730 0.00484 0.000001000.00000 63 D17 -0.01767 -0.00462 0.000001000.00000 64 D18 -0.01493 -0.00425 0.000001000.00000 65 D19 0.00117 0.00030 0.000001000.00000 66 D20 -0.05975 -0.06523 0.000001000.00000 67 D21 -0.04443 -0.05520 0.000001000.00000 68 D22 0.00955 0.01233 0.000001000.00000 69 D23 0.02486 0.02236 0.000001000.00000 70 D24 -0.14171 -0.10588 0.000001000.00000 71 D25 -0.12640 -0.09584 0.000001000.00000 72 D26 0.02717 0.03519 0.000001000.00000 73 D27 -0.11380 -0.09670 0.000001000.00000 74 D28 0.02406 0.02818 0.000001000.00000 75 D29 -0.11692 -0.10371 0.000001000.00000 76 D30 0.05815 0.04501 0.000001000.00000 77 D31 0.06127 0.05220 0.000001000.00000 78 D32 0.00092 0.00036 0.000001000.00000 79 D33 0.00942 0.01174 0.000001000.00000 80 D34 0.01954 0.01406 0.000001000.00000 81 D35 -0.00746 -0.01109 0.000001000.00000 82 D36 0.00105 0.00029 0.000001000.00000 83 D37 0.01117 0.00261 0.000001000.00000 84 D38 -0.01802 -0.01368 0.000001000.00000 85 D39 -0.00951 -0.00229 0.000001000.00000 86 D40 0.00061 0.00003 0.000001000.00000 87 D41 -0.05924 -0.04589 0.000001000.00000 88 D42 -0.06236 -0.05289 0.000001000.00000 RFO step: Lambda0=9.780774003D-06 Lambda=-3.94135943D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00466321 RMS(Int)= 0.00000610 Iteration 2 RMS(Cart)= 0.00000622 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60819 0.00057 0.00000 0.00366 0.00366 2.61185 R2 2.02940 0.00015 0.00000 0.00027 0.00027 2.02967 R3 2.02901 0.00013 0.00000 0.00055 0.00055 2.02956 R4 2.61058 0.00070 0.00000 0.00002 0.00002 2.61060 R5 2.03386 0.00004 0.00000 -0.00018 -0.00018 2.03368 R6 4.05284 -0.00117 0.00000 -0.00819 -0.00818 4.04465 R7 2.02971 0.00012 0.00000 0.00026 0.00026 2.02997 R8 2.02911 0.00013 0.00000 0.00053 0.00053 2.02964 R9 2.61055 0.00070 0.00000 0.00003 0.00003 2.61058 R10 2.02972 0.00012 0.00000 0.00026 0.00026 2.02998 R11 2.02910 0.00013 0.00000 0.00053 0.00053 2.02964 R12 2.60820 0.00057 0.00000 0.00367 0.00367 2.61187 R13 2.03386 0.00004 0.00000 -0.00018 -0.00018 2.03368 R14 2.02940 0.00015 0.00000 0.00027 0.00027 2.02967 R15 2.02902 0.00013 0.00000 0.00055 0.00055 2.02957 R16 4.05608 -0.00011 0.00000 -0.02482 -0.02483 4.03126 A1 2.07459 0.00003 0.00000 -0.00066 -0.00066 2.07392 A2 2.08956 0.00007 0.00000 -0.00077 -0.00078 2.08878 A3 2.00293 -0.00008 0.00000 -0.00151 -0.00152 2.00141 A4 2.12268 0.00059 0.00000 0.00320 0.00320 2.12589 A5 2.05146 -0.00026 0.00000 -0.00174 -0.00174 2.04972 A6 2.05104 -0.00028 0.00000 -0.00212 -0.00212 2.04892 A7 1.80573 -0.00017 0.00000 -0.00272 -0.00272 1.80301 A8 2.07332 0.00009 0.00000 0.00149 0.00149 2.07480 A9 2.08808 0.00004 0.00000 0.00029 0.00029 2.08837 A10 1.59392 0.00014 0.00000 0.00093 0.00093 1.59485 A11 1.76531 -0.00009 0.00000 0.00013 0.00013 1.76544 A12 2.00197 -0.00006 0.00000 -0.00085 -0.00085 2.00112 A13 1.80563 -0.00017 0.00000 -0.00269 -0.00269 1.80295 A14 1.59408 0.00013 0.00000 0.00087 0.00088 1.59495 A15 1.76514 -0.00009 0.00000 0.00021 0.00021 1.76535 A16 2.07326 0.00009 0.00000 0.00152 0.00152 2.07478 A17 2.08817 0.00004 0.00000 0.00024 0.00024 2.08841 A18 2.00200 -0.00006 0.00000 -0.00087 -0.00087 2.00113 A19 2.12270 0.00059 0.00000 0.00322 0.00322 2.12592 A20 2.05106 -0.00029 0.00000 -0.00215 -0.00215 2.04892 A21 2.05144 -0.00026 0.00000 -0.00175 -0.00175 2.04969 A22 2.07465 0.00003 0.00000 -0.00070 -0.00071 2.07394 A23 2.08947 0.00007 0.00000 -0.00072 -0.00072 2.08875 A24 2.00292 -0.00008 0.00000 -0.00150 -0.00151 2.00141 A25 1.80529 -0.00037 0.00000 0.00023 0.00023 1.80552 A26 1.58806 0.00031 0.00000 0.00458 0.00458 1.59264 A27 1.76408 0.00005 0.00000 0.00116 0.00116 1.76524 A28 1.80523 -0.00036 0.00000 0.00025 0.00025 1.80547 A29 1.58811 0.00030 0.00000 0.00458 0.00458 1.59270 A30 1.76417 0.00005 0.00000 0.00108 0.00108 1.76526 D1 -0.59482 0.00002 0.00000 -0.00389 -0.00389 -0.59871 D2 2.91506 -0.00006 0.00000 -0.00139 -0.00139 2.91367 D3 3.07164 0.00001 0.00000 0.00271 0.00271 3.07435 D4 0.29834 -0.00006 0.00000 0.00521 0.00521 0.30355 D5 -1.12844 -0.00028 0.00000 -0.00020 -0.00020 -1.12864 D6 0.60170 -0.00019 0.00000 -0.00022 -0.00022 0.60148 D7 -3.07271 -0.00007 0.00000 0.00142 0.00141 -3.07130 D8 1.64495 -0.00019 0.00000 -0.00262 -0.00262 1.64233 D9 -2.90810 -0.00010 0.00000 -0.00264 -0.00264 -2.91074 D10 -0.29932 0.00002 0.00000 -0.00101 -0.00101 -0.30033 D11 -0.00033 0.00000 0.00000 0.00024 0.00024 -0.00009 D12 2.09508 0.00010 0.00000 0.00164 0.00164 2.09672 D13 -2.17206 0.00006 0.00000 0.00097 0.00097 -2.17109 D14 -2.09578 -0.00010 0.00000 -0.00112 -0.00112 -2.09690 D15 -0.00036 0.00000 0.00000 0.00027 0.00027 -0.00009 D16 2.01568 -0.00004 0.00000 -0.00039 -0.00039 2.01529 D17 2.17141 -0.00006 0.00000 -0.00048 -0.00048 2.17093 D18 -2.01637 0.00005 0.00000 0.00092 0.00092 -2.01545 D19 -0.00032 0.00000 0.00000 0.00025 0.00025 -0.00007 D20 1.12889 0.00027 0.00000 -0.00009 -0.00009 1.12879 D21 -1.64451 0.00019 0.00000 0.00238 0.00238 -1.64213 D22 -0.60137 0.00018 0.00000 -0.00003 -0.00003 -0.60140 D23 2.90842 0.00010 0.00000 0.00244 0.00244 2.91086 D24 3.07292 0.00007 0.00000 -0.00161 -0.00161 3.07131 D25 0.29952 -0.00001 0.00000 0.00086 0.00086 0.30038 D26 0.59500 -0.00002 0.00000 0.00376 0.00376 0.59876 D27 -3.07154 -0.00001 0.00000 -0.00279 -0.00278 -3.07433 D28 -2.91486 0.00005 0.00000 0.00120 0.00120 -2.91366 D29 -0.29822 0.00006 0.00000 -0.00534 -0.00534 -0.30356 D30 1.12852 0.00018 0.00000 0.00147 0.00147 1.12999 D31 -1.64479 0.00010 0.00000 0.00397 0.00397 -1.64082 D32 -0.00027 0.00000 0.00000 0.00019 0.00019 -0.00008 D33 -2.09535 -0.00006 0.00000 -0.00043 -0.00043 -2.09578 D34 2.17231 -0.00005 0.00000 -0.00004 -0.00004 2.17227 D35 2.09474 0.00006 0.00000 0.00085 0.00085 2.09559 D36 -0.00034 0.00000 0.00000 0.00023 0.00023 -0.00011 D37 -2.01586 0.00001 0.00000 0.00062 0.00062 -2.01524 D38 -2.17294 0.00005 0.00000 0.00046 0.00046 -2.17247 D39 2.01517 -0.00001 0.00000 -0.00016 -0.00016 2.01501 D40 -0.00035 0.00000 0.00000 0.00023 0.00023 -0.00013 D41 -1.12838 -0.00017 0.00000 -0.00160 -0.00160 -1.12999 D42 1.64494 -0.00010 0.00000 -0.00416 -0.00416 1.64079 Item Value Threshold Converged? Maximum Force 0.001171 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.013487 0.001800 NO RMS Displacement 0.004662 0.001200 NO Predicted change in Energy=-1.483331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.424324 -0.934788 1.010157 2 6 0 -1.272661 -1.412546 1.606570 3 6 0 -0.092696 -1.553783 0.902161 4 6 0 -0.561912 -3.055776 -0.548666 5 6 0 -1.881225 -3.360768 -0.275121 6 6 0 -2.892027 -2.431901 -0.435753 7 1 0 -2.338768 -0.187556 0.243398 8 1 0 -3.338301 -0.897077 1.572912 9 1 0 -1.383865 -1.990816 2.507345 10 1 0 0.138823 -0.843596 0.130167 11 1 0 0.763907 -1.988988 1.382150 12 1 0 -0.341838 -2.381900 -1.355761 13 1 0 0.203687 -3.782456 -0.350288 14 1 0 -2.071430 -4.192134 0.381241 15 1 0 -2.816884 -1.717615 -1.234340 16 1 0 -3.896955 -2.685565 -0.154238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382131 0.000000 3 C 2.414809 1.381469 0.000000 4 C 3.224453 2.801859 2.140338 0.000000 5 C 2.798620 2.776090 2.801790 1.381461 0.000000 6 C 2.133249 2.798663 3.224494 2.414831 1.382143 7 H 1.074056 2.120241 2.710236 3.465728 3.247689 8 H 1.073997 2.129251 3.378627 4.107239 3.407062 9 H 2.106970 1.076177 2.105880 3.339005 3.141059 10 H 2.711534 2.120320 1.074216 2.417764 3.252846 11 H 3.378540 2.128441 1.074040 2.573690 3.409553 12 H 3.468205 3.252919 2.417864 1.074217 2.120302 13 H 4.106879 3.409599 2.573608 1.074038 2.128457 14 H 3.336221 3.140950 3.338808 2.105869 1.076177 15 H 2.409292 3.247839 3.465931 2.710300 2.120262 16 H 2.567036 3.407042 4.107224 3.378630 2.129243 6 7 8 9 10 6 C 0.000000 7 H 2.409238 0.000000 8 H 2.567018 1.808340 0.000000 9 H 3.336306 3.047793 2.426778 0.000000 10 H 3.468290 2.565476 3.764939 3.047239 0.000000 11 H 4.106921 3.764108 4.249326 2.424664 1.808345 12 H 2.711527 3.370488 4.445292 4.020243 2.192121 13 H 3.378572 4.442954 4.956792 3.727782 2.978580 14 H 2.106960 4.015858 3.725915 3.136696 4.020070 15 H 1.074054 2.180226 2.970828 4.016017 3.370756 16 H 1.074000 2.970877 2.548299 3.725898 4.445361 11 12 13 14 15 11 H 0.000000 12 H 2.978793 0.000000 13 H 2.555721 1.808350 0.000000 14 H 3.727574 3.047230 2.424691 0.000000 15 H 4.443167 2.565516 3.764169 3.047794 0.000000 16 H 4.956747 3.764934 4.249337 2.426732 1.808342 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066543 1.207470 0.177968 2 6 0 -1.388069 0.000167 -0.413073 3 6 0 -1.070227 -1.207336 0.178001 4 6 0 1.070112 -1.207443 0.178059 5 6 0 1.388022 -0.000013 -0.413111 6 6 0 1.066706 1.207385 0.177875 7 1 0 -1.089951 1.282161 1.249167 8 1 0 -1.274044 2.125109 -0.340060 9 1 0 -1.568448 -0.000143 -1.474026 10 1 0 -1.096095 -1.283308 1.249215 11 1 0 -1.277999 -2.124215 -0.341351 12 1 0 1.096026 -1.283320 1.249280 13 1 0 1.277722 -2.124394 -0.341227 14 1 0 1.568248 -0.000402 -1.474089 15 1 0 1.090275 1.282190 1.249061 16 1 0 1.274256 2.124941 -0.340285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5302689 3.7681691 2.3818773 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8829008158 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4687201. SCF Done: E(RHF) = -231.602794453 A.U. after 14 cycles Convg = 0.9495D-08 -V/T = 2.0017 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 0.000194902 -0.000411009 -0.000455076 2 6 0.000750951 0.000457904 0.000392523 3 6 -0.000593762 0.000662236 0.000562186 4 6 -0.000907009 -0.000339201 -0.000402754 5 6 0.000410125 -0.000596925 -0.000627938 6 6 0.000446187 0.000355449 0.000300397 7 1 0.000095622 0.000408474 0.000230810 8 1 0.000139339 0.000001108 0.000099419 9 1 -0.000127628 -0.000184046 0.000063550 10 1 -0.000067807 -0.000064469 -0.000111353 11 1 -0.000141175 -0.000062420 -0.000009537 12 1 -0.000005805 0.000127355 0.000074316 13 1 -0.000107907 0.000047774 0.000098804 14 1 -0.000076967 -0.000025857 0.000217182 15 1 -0.000106117 -0.000240829 -0.000397717 16 1 0.000097049 -0.000135544 -0.000034812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907009 RMS 0.000341467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000804671 RMS 0.000221802 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 Eigenvalues --- -0.08618 0.00465 0.00632 0.01423 0.01990 Eigenvalues --- 0.02055 0.04117 0.04703 0.05305 0.05558 Eigenvalues --- 0.06264 0.06295 0.06463 0.06646 0.07292 Eigenvalues --- 0.07471 0.07866 0.08216 0.08288 0.08710 Eigenvalues --- 0.09187 0.09902 0.11916 0.14949 0.14994 Eigenvalues --- 0.15913 0.19277 0.27134 0.36030 0.36030 Eigenvalues --- 0.36033 0.36056 0.36060 0.36060 0.36065 Eigenvalues --- 0.36141 0.36368 0.36697 0.39306 0.40189 Eigenvalues --- 0.41501 0.448641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D29 D4 R4 1 0.62917 -0.56963 -0.13885 0.13804 -0.13753 R9 D24 D7 A25 A28 1 -0.13721 -0.11876 0.11737 0.11337 0.11288 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04401 0.11265 0.00057 -0.08618 2 R2 0.00237 0.00010 -0.00026 0.00465 3 R3 0.00290 0.00201 0.00012 0.00632 4 R4 -0.04600 -0.13753 0.00000 0.01423 5 R5 -0.00002 -0.00302 -0.00011 0.01990 6 R6 0.62355 0.62917 0.00000 0.02055 7 R7 -0.00272 -0.00079 0.00000 0.04117 8 R8 -0.00324 0.00041 0.00013 0.04703 9 R9 -0.04580 -0.13721 0.00000 0.05305 10 R10 -0.00272 -0.00081 0.00022 0.05558 11 R11 -0.00324 0.00044 0.00034 0.06264 12 R12 0.04385 0.11270 0.00001 0.06295 13 R13 -0.00002 -0.00301 0.00000 0.06463 14 R14 0.00237 0.00012 0.00000 0.06646 15 R15 0.00290 0.00199 -0.00024 0.07292 16 R16 -0.60791 -0.56963 -0.00026 0.07471 17 A1 -0.03216 -0.04057 0.00000 0.07866 18 A2 -0.01804 -0.03608 -0.00006 0.08216 19 A3 -0.01601 -0.01528 0.00000 0.08288 20 A4 0.05330 0.01462 0.00000 0.08710 21 A5 -0.05703 -0.02477 0.00073 0.09187 22 A6 0.00299 -0.00487 0.00034 0.09902 23 A7 -0.13154 -0.10014 0.00002 0.11916 24 A8 0.02292 0.02787 0.00010 0.14949 25 A9 0.03235 0.02184 0.00000 0.14994 26 A10 0.00170 -0.01448 0.00001 0.15913 27 A11 -0.00422 0.01379 0.00000 0.19277 28 A12 0.01589 0.00350 -0.00104 0.27134 29 A13 -0.13128 -0.10000 0.00000 0.36030 30 A14 0.00142 -0.01480 0.00000 0.36030 31 A15 -0.00413 0.01436 0.00007 0.36033 32 A16 0.02312 0.02831 0.00000 0.36056 33 A17 0.03208 0.02136 0.00000 0.36060 34 A18 0.01591 0.00334 0.00000 0.36060 35 A19 0.05361 0.01479 -0.00004 0.36065 36 A20 0.00292 -0.00502 0.00013 0.36141 37 A21 -0.05728 -0.02483 0.00000 0.36368 38 A22 -0.03251 -0.04099 0.00034 0.36697 39 A23 -0.01782 -0.03562 -0.00002 0.39306 40 A24 -0.01586 -0.01516 -0.00073 0.40189 41 A25 0.10332 0.11337 -0.00001 0.41501 42 A26 0.02899 0.06686 -0.00110 0.44864 43 A27 -0.00684 -0.00200 0.000001000.00000 44 A28 0.10225 0.11288 0.000001000.00000 45 A29 0.03040 0.06796 0.000001000.00000 46 A30 -0.00716 -0.00289 0.000001000.00000 47 D1 -0.02667 -0.10274 0.000001000.00000 48 D2 -0.02398 -0.05571 0.000001000.00000 49 D3 0.11441 0.09101 0.000001000.00000 50 D4 0.11710 0.13804 0.000001000.00000 51 D5 0.05839 0.07449 0.000001000.00000 52 D6 -0.01054 0.00669 0.000001000.00000 53 D7 0.14078 0.11737 0.000001000.00000 54 D8 0.04360 0.02347 0.000001000.00000 55 D9 -0.02533 -0.04433 0.000001000.00000 56 D10 0.12598 0.06635 0.000001000.00000 57 D11 0.00103 0.00217 0.000001000.00000 58 D12 0.00382 0.01086 0.000001000.00000 59 D13 0.01998 0.01262 0.000001000.00000 60 D14 -0.00159 -0.00614 0.000001000.00000 61 D15 0.00120 0.00255 0.000001000.00000 62 D16 0.01736 0.00431 0.000001000.00000 63 D17 -0.01778 -0.00806 0.000001000.00000 64 D18 -0.01499 0.00063 0.000001000.00000 65 D19 0.00117 0.00239 0.000001000.00000 66 D20 -0.05867 -0.07647 0.000001000.00000 67 D21 -0.04385 -0.02529 0.000001000.00000 68 D22 0.01037 -0.00853 0.000001000.00000 69 D23 0.02519 0.04265 0.000001000.00000 70 D24 -0.14088 -0.11876 0.000001000.00000 71 D25 -0.12606 -0.06758 0.000001000.00000 72 D26 0.02651 0.10174 0.000001000.00000 73 D27 -0.11446 -0.09165 0.000001000.00000 74 D28 0.02383 0.05454 0.000001000.00000 75 D29 -0.11714 -0.13885 0.000001000.00000 76 D30 0.05868 0.03082 0.000001000.00000 77 D31 0.06137 0.07785 0.000001000.00000 78 D32 0.00092 0.00199 0.000001000.00000 79 D33 0.00924 0.00654 0.000001000.00000 80 D34 0.01941 0.00691 0.000001000.00000 81 D35 -0.00727 -0.00236 0.000001000.00000 82 D36 0.00105 0.00219 0.000001000.00000 83 D37 0.01122 0.00256 0.000001000.00000 84 D38 -0.01788 -0.00300 0.000001000.00000 85 D39 -0.00957 0.00155 0.000001000.00000 86 D40 0.00061 0.00192 0.000001000.00000 87 D41 -0.05977 -0.03269 0.000001000.00000 88 D42 -0.06245 -0.07990 0.000001000.00000 RFO step: Lambda0=3.707759087D-06 Lambda=-3.79132254D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00542162 RMS(Int)= 0.00003194 Iteration 2 RMS(Cart)= 0.00002754 RMS(Int)= 0.00001756 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61185 -0.00020 0.00000 -0.00185 -0.00186 2.60999 R2 2.02967 0.00013 0.00000 0.00085 0.00085 2.03052 R3 2.02956 -0.00007 0.00000 -0.00015 -0.00015 2.02941 R4 2.61060 -0.00080 0.00000 -0.00022 -0.00022 2.61038 R5 2.03368 0.00017 0.00000 0.00099 0.00099 2.03467 R6 4.04465 0.00070 0.00000 -0.02445 -0.02445 4.02021 R7 2.02997 0.00002 0.00000 0.00033 0.00033 2.03031 R8 2.02964 -0.00009 0.00000 -0.00024 -0.00024 2.02940 R9 2.61058 -0.00080 0.00000 -0.00014 -0.00014 2.61044 R10 2.02998 0.00002 0.00000 0.00033 0.00033 2.03031 R11 2.02964 -0.00009 0.00000 -0.00024 -0.00024 2.02940 R12 2.61187 -0.00021 0.00000 -0.00195 -0.00195 2.60993 R13 2.03368 0.00017 0.00000 0.00099 0.00099 2.03467 R14 2.02967 0.00013 0.00000 0.00086 0.00086 2.03053 R15 2.02957 -0.00007 0.00000 -0.00016 -0.00016 2.02940 R16 4.03126 0.00044 0.00000 -0.00080 -0.00081 4.03045 A1 2.07392 -0.00009 0.00000 -0.00059 -0.00064 2.07328 A2 2.08878 -0.00013 0.00000 -0.00432 -0.00434 2.08444 A3 2.00141 0.00002 0.00000 -0.00226 -0.00230 1.99910 A4 2.12589 -0.00064 0.00000 -0.00536 -0.00539 2.12050 A5 2.04972 0.00024 0.00000 -0.00084 -0.00088 2.04884 A6 2.04892 0.00034 0.00000 0.00075 0.00070 2.04962 A7 1.80301 0.00018 0.00000 0.00691 0.00693 1.80994 A8 2.07480 0.00002 0.00000 0.00031 0.00029 2.07510 A9 2.08837 -0.00006 0.00000 -0.00258 -0.00259 2.08578 A10 1.59485 -0.00011 0.00000 0.00036 0.00035 1.59520 A11 1.76544 -0.00013 0.00000 -0.00212 -0.00213 1.76331 A12 2.00112 0.00007 0.00000 -0.00041 -0.00041 2.00071 A13 1.80295 0.00018 0.00000 0.00716 0.00717 1.81012 A14 1.59495 -0.00011 0.00000 0.00002 0.00002 1.59497 A15 1.76535 -0.00013 0.00000 -0.00183 -0.00184 1.76351 A16 2.07478 0.00003 0.00000 0.00055 0.00053 2.07532 A17 2.08841 -0.00007 0.00000 -0.00288 -0.00289 2.08552 A18 2.00113 0.00007 0.00000 -0.00045 -0.00045 2.00068 A19 2.12592 -0.00065 0.00000 -0.00531 -0.00535 2.12056 A20 2.04892 0.00034 0.00000 0.00078 0.00073 2.04964 A21 2.04969 0.00024 0.00000 -0.00093 -0.00097 2.04872 A22 2.07394 -0.00008 0.00000 -0.00077 -0.00082 2.07312 A23 2.08875 -0.00013 0.00000 -0.00411 -0.00413 2.08462 A24 2.00141 0.00002 0.00000 -0.00223 -0.00227 1.99914 A25 1.80552 0.00018 0.00000 0.00258 0.00260 1.80812 A26 1.59264 0.00024 0.00000 0.01088 0.01087 1.60351 A27 1.76524 -0.00001 0.00000 0.00113 0.00114 1.76637 A28 1.80547 0.00018 0.00000 0.00249 0.00251 1.80798 A29 1.59270 0.00023 0.00000 0.01107 0.01105 1.60375 A30 1.76526 -0.00001 0.00000 0.00089 0.00090 1.76615 D1 -0.59871 -0.00038 0.00000 -0.02324 -0.02322 -0.62193 D2 2.91367 -0.00025 0.00000 -0.00690 -0.00691 2.90676 D3 3.07435 0.00003 0.00000 -0.00780 -0.00780 3.06655 D4 0.30355 0.00016 0.00000 0.00853 0.00851 0.31206 D5 -1.12864 0.00002 0.00000 0.00499 0.00498 -1.12366 D6 0.60148 0.00001 0.00000 0.00965 0.00965 0.61112 D7 -3.07130 0.00008 0.00000 0.00400 0.00400 -3.06729 D8 1.64233 -0.00013 0.00000 -0.01165 -0.01166 1.63067 D9 -2.91074 -0.00014 0.00000 -0.00700 -0.00700 -2.91774 D10 -0.30033 -0.00007 0.00000 -0.01264 -0.01264 -0.31297 D11 -0.00009 0.00000 0.00000 0.00187 0.00187 0.00178 D12 2.09672 0.00002 0.00000 0.00363 0.00363 2.10036 D13 -2.17109 0.00005 0.00000 0.00295 0.00296 -2.16813 D14 -2.09690 -0.00002 0.00000 0.00030 0.00030 -2.09660 D15 -0.00009 0.00000 0.00000 0.00206 0.00206 0.00197 D16 2.01529 0.00003 0.00000 0.00139 0.00138 2.01667 D17 2.17093 -0.00005 0.00000 0.00089 0.00089 2.17182 D18 -2.01545 -0.00003 0.00000 0.00266 0.00266 -2.01279 D19 -0.00007 0.00000 0.00000 0.00198 0.00198 0.00191 D20 1.12879 -0.00002 0.00000 -0.00691 -0.00690 1.12190 D21 -1.64213 0.00013 0.00000 0.00981 0.00982 -1.63231 D22 -0.60140 -0.00001 0.00000 -0.01139 -0.01139 -0.61279 D23 2.91086 0.00014 0.00000 0.00533 0.00533 2.91619 D24 3.07131 -0.00008 0.00000 -0.00553 -0.00553 3.06578 D25 0.30038 0.00007 0.00000 0.01119 0.01119 0.31158 D26 0.59876 0.00038 0.00000 0.02184 0.02182 0.62058 D27 -3.07433 -0.00003 0.00000 0.00656 0.00656 -3.06777 D28 -2.91366 0.00025 0.00000 0.00545 0.00545 -2.90820 D29 -0.30356 -0.00015 0.00000 -0.00983 -0.00981 -0.31337 D30 1.12999 -0.00002 0.00000 -0.00896 -0.00896 1.12103 D31 -1.64082 0.00011 0.00000 0.00737 0.00736 -1.63346 D32 -0.00008 0.00000 0.00000 0.00174 0.00174 0.00166 D33 -2.09578 -0.00001 0.00000 -0.00107 -0.00109 -2.09687 D34 2.17227 -0.00008 0.00000 -0.00142 -0.00143 2.17084 D35 2.09559 0.00001 0.00000 0.00469 0.00470 2.10030 D36 -0.00011 0.00000 0.00000 0.00188 0.00188 0.00177 D37 -2.01524 -0.00007 0.00000 0.00153 0.00154 -2.01371 D38 -2.17247 0.00008 0.00000 0.00499 0.00500 -2.16747 D39 2.01501 0.00007 0.00000 0.00218 0.00218 2.01719 D40 -0.00013 0.00000 0.00000 0.00183 0.00183 0.00171 D41 -1.12999 0.00002 0.00000 0.00746 0.00745 -1.12253 D42 1.64079 -0.00011 0.00000 -0.00893 -0.00892 1.63187 Item Value Threshold Converged? Maximum Force 0.000805 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.016856 0.001800 NO RMS Displacement 0.005423 0.001200 NO Predicted change in Energy=-1.702541D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.422320 -0.935360 1.009946 2 6 0 -1.271561 -1.410208 1.608147 3 6 0 -0.096405 -1.557080 0.897111 4 6 0 -0.562591 -3.051250 -0.543712 5 6 0 -1.881887 -3.362472 -0.277587 6 6 0 -2.889281 -2.431207 -0.436884 7 1 0 -2.337088 -0.178636 0.251878 8 1 0 -3.334747 -0.899683 1.575191 9 1 0 -1.384573 -1.994067 2.505710 10 1 0 0.135184 -0.847139 0.124666 11 1 0 0.760348 -1.993281 1.375637 12 1 0 -0.340419 -2.378606 -1.351494 13 1 0 0.202826 -3.777106 -0.342329 14 1 0 -2.072598 -4.189968 0.384355 15 1 0 -2.817642 -1.724360 -1.242987 16 1 0 -3.893715 -2.686840 -0.155713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381149 0.000000 3 C 2.410217 1.381352 0.000000 4 C 3.217054 2.797527 2.127403 0.000000 5 C 2.800122 2.782055 2.797731 1.381386 0.000000 6 C 2.132821 2.800288 3.216177 2.410260 1.381113 7 H 1.074506 2.119336 2.708707 3.468964 3.259502 8 H 1.073917 2.125667 3.373251 4.099249 3.407187 9 H 2.105965 1.076700 2.106638 3.330505 3.141114 10 H 2.707828 2.120541 1.074393 2.406600 3.249198 11 H 3.373767 2.126661 1.073911 2.559954 3.404298 12 H 3.463187 3.250276 2.406381 1.074393 2.120706 13 H 4.098238 3.402996 2.560130 1.073911 2.126533 14 H 3.332588 3.141082 3.331719 2.106682 1.076702 15 H 2.419608 3.258530 3.465996 2.708298 2.119209 16 H 2.567381 3.408326 4.099312 3.373385 2.125743 6 7 8 9 10 6 C 0.000000 7 H 2.419377 0.000000 8 H 2.567577 1.807316 0.000000 9 H 3.333781 3.046774 2.422131 0.000000 10 H 3.460058 2.564217 3.761277 3.048684 0.000000 11 H 4.098391 3.761633 4.243298 2.424407 1.808148 12 H 2.708501 3.375997 4.440574 4.014492 2.179595 13 H 3.373649 4.444461 4.946804 3.716233 2.967721 14 H 2.105860 4.022225 3.719824 3.129777 4.014504 15 H 1.074508 2.203364 2.981546 4.022332 3.370337 16 H 1.073915 2.979984 2.549982 3.722754 4.437921 11 12 13 14 15 11 H 0.000000 12 H 2.966042 0.000000 13 H 2.538557 1.808129 0.000000 14 H 3.719362 3.048712 2.424062 0.000000 15 H 4.442018 2.564458 3.761406 3.046729 0.000000 16 H 4.948370 3.761756 4.243248 2.422300 1.807337 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067535 -1.204495 0.177367 2 6 0 1.391011 0.001544 -0.412892 3 6 0 1.062588 1.205716 0.178918 4 6 0 -1.064814 1.204348 0.177311 5 6 0 -1.391042 -0.001275 -0.412837 6 6 0 -1.065285 -1.205912 0.178943 7 1 0 1.103519 -1.282569 1.248429 8 1 0 1.276456 -2.119911 -0.343847 9 1 0 1.564869 0.002113 -1.475462 10 1 0 1.087949 1.281600 1.250328 11 1 0 1.267860 2.123377 -0.339780 12 1 0 -1.091645 1.282311 1.248536 13 1 0 -1.270693 2.120715 -0.343429 14 1 0 -1.564904 -0.002523 -1.475409 15 1 0 -1.099844 -1.282133 1.250187 16 1 0 -1.273523 -2.122531 -0.340421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5429580 3.7729452 2.3875554 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0629670993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4687201. SCF Done: E(RHF) = -231.602761727 A.U. after 15 cycles Convg = 0.1189D-08 -V/T = 2.0016 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 -0.000697816 0.001340774 0.000593474 2 6 -0.000361261 -0.001305347 -0.000320626 3 6 0.001172395 0.000236045 0.000311207 4 6 0.000901308 -0.000644708 -0.000539680 5 6 0.000173071 0.000392401 0.001338459 6 6 -0.001221298 -0.000337036 -0.001041449 7 1 -0.000064549 -0.000506655 -0.000447171 8 1 -0.000286815 -0.000056192 -0.000126194 9 1 0.000196074 0.000297752 -0.000027791 10 1 -0.000076905 0.000207864 0.000327176 11 1 0.000217085 0.000097396 -0.000009270 12 1 -0.000241145 -0.000270463 -0.000131662 13 1 0.000174126 -0.000065005 -0.000184376 14 1 0.000098657 -0.000031235 -0.000343541 15 1 0.000215299 0.000432616 0.000453690 16 1 -0.000198226 0.000211791 0.000147756 ------------------------------------------------------------------- Cartesian Forces: Max 0.001340774 RMS 0.000541597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001094916 RMS 0.000308358 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 Eigenvalues --- -0.08612 0.00543 0.00997 0.01415 0.01998 Eigenvalues --- 0.02068 0.04157 0.04651 0.05325 0.05585 Eigenvalues --- 0.06269 0.06475 0.06612 0.06675 0.07195 Eigenvalues --- 0.07477 0.07874 0.08292 0.08385 0.08700 Eigenvalues --- 0.09207 0.09962 0.11957 0.14859 0.14906 Eigenvalues --- 0.15988 0.19289 0.27148 0.36030 0.36030 Eigenvalues --- 0.36035 0.36055 0.36060 0.36060 0.36065 Eigenvalues --- 0.36143 0.36368 0.36705 0.39314 0.40190 Eigenvalues --- 0.41498 0.452541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D29 D4 R4 1 0.61940 -0.57060 -0.15195 0.14947 -0.13593 R9 D24 R12 R1 D7 1 -0.13548 -0.11689 0.11405 0.11405 0.11347 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04390 0.11405 0.00014 -0.08612 2 R2 0.00237 0.00027 -0.00017 0.00543 3 R3 0.00288 0.00240 0.00052 0.00997 4 R4 -0.04597 -0.13593 0.00000 0.01415 5 R5 -0.00001 -0.00328 0.00058 0.01998 6 R6 0.62147 0.61940 -0.00002 0.02068 7 R7 -0.00273 -0.00099 0.00001 0.04157 8 R8 -0.00326 0.00065 -0.00013 0.04651 9 R9 -0.04583 -0.13548 0.00001 0.05325 10 R10 -0.00273 -0.00102 0.00004 0.05585 11 R11 -0.00326 0.00068 0.00001 0.06269 12 R12 0.04368 0.11405 -0.00001 0.06475 13 R13 -0.00001 -0.00327 -0.00094 0.06612 14 R14 0.00237 0.00030 0.00016 0.06675 15 R15 0.00288 0.00238 -0.00009 0.07195 16 R16 -0.60970 -0.57060 -0.00008 0.07477 17 A1 -0.03350 -0.04058 -0.00001 0.07874 18 A2 -0.01837 -0.03848 -0.00001 0.08292 19 A3 -0.01651 -0.01754 -0.00065 0.08385 20 A4 0.05325 0.01469 0.00001 0.08700 21 A5 -0.05677 -0.02698 -0.00037 0.09207 22 A6 0.00251 -0.00715 0.00034 0.09962 23 A7 -0.13136 -0.10187 0.00047 0.11957 24 A8 0.02344 0.02891 -0.00008 0.14859 25 A9 0.03265 0.02245 -0.00002 0.14906 26 A10 0.00138 -0.01468 0.00000 0.15988 27 A11 -0.00440 0.01225 0.00000 0.19289 28 A12 0.01599 0.00424 0.00091 0.27148 29 A13 -0.13107 -0.10136 0.00000 0.36030 30 A14 0.00108 -0.01547 0.00000 0.36030 31 A15 -0.00429 0.01324 0.00015 0.36035 32 A16 0.02373 0.02970 0.00010 0.36055 33 A17 0.03231 0.02156 0.00000 0.36060 34 A18 0.01602 0.00403 0.00000 0.36060 35 A19 0.05379 0.01509 0.00001 0.36065 36 A20 0.00234 -0.00738 -0.00017 0.36143 37 A21 -0.05713 -0.02722 0.00000 0.36368 38 A22 -0.03378 -0.04118 -0.00038 0.36705 39 A23 -0.01819 -0.03776 0.00000 0.39314 40 A24 -0.01635 -0.01738 0.00009 0.40190 41 A25 0.10367 0.11003 0.00001 0.41498 42 A26 0.02909 0.07395 0.00220 0.45254 43 A27 -0.00676 -0.00135 0.000001000.00000 44 A28 0.10261 0.10941 0.000001000.00000 45 A29 0.03049 0.07533 0.000001000.00000 46 A30 -0.00707 -0.00258 0.000001000.00000 47 D1 -0.02754 -0.10574 0.000001000.00000 48 D2 -0.02417 -0.04770 0.000001000.00000 49 D3 0.11331 0.09143 0.000001000.00000 50 D4 0.11668 0.14947 0.000001000.00000 51 D5 0.05975 0.06797 0.000001000.00000 52 D6 -0.00944 -0.00083 0.000001000.00000 53 D7 0.14181 0.11347 0.000001000.00000 54 D8 0.04386 0.00572 0.000001000.00000 55 D9 -0.02534 -0.06308 0.000001000.00000 56 D10 0.12591 0.05122 0.000001000.00000 57 D11 0.00097 0.00464 0.000001000.00000 58 D12 0.00374 0.01378 0.000001000.00000 59 D13 0.01991 0.01597 0.000001000.00000 60 D14 -0.00152 -0.00383 0.000001000.00000 61 D15 0.00125 0.00531 0.000001000.00000 62 D16 0.01741 0.00750 0.000001000.00000 63 D17 -0.01771 -0.00631 0.000001000.00000 64 D18 -0.01494 0.00283 0.000001000.00000 65 D19 0.00122 0.00502 0.000001000.00000 66 D20 -0.06011 -0.07257 0.000001000.00000 67 D21 -0.04416 -0.01007 0.000001000.00000 68 D22 0.00921 -0.00337 0.000001000.00000 69 D23 0.02517 0.05912 0.000001000.00000 70 D24 -0.14197 -0.11689 0.000001000.00000 71 D25 -0.12601 -0.05439 0.000001000.00000 72 D26 0.02738 0.10295 0.000001000.00000 73 D27 -0.11335 -0.09367 0.000001000.00000 74 D28 0.02400 0.04467 0.000001000.00000 75 D29 -0.11674 -0.15195 0.000001000.00000 76 D30 0.05786 0.03449 0.000001000.00000 77 D31 0.06123 0.09252 0.000001000.00000 78 D32 0.00104 0.00443 0.000001000.00000 79 D33 0.00883 0.00532 0.000001000.00000 80 D34 0.01939 0.00582 0.000001000.00000 81 D35 -0.00670 0.00385 0.000001000.00000 82 D36 0.00109 0.00474 0.000001000.00000 83 D37 0.01165 0.00524 0.000001000.00000 84 D38 -0.01772 0.00303 0.000001000.00000 85 D39 -0.00993 0.00391 0.000001000.00000 86 D40 0.00064 0.00442 0.000001000.00000 87 D41 -0.05894 -0.03832 0.000001000.00000 88 D42 -0.06232 -0.09660 0.000001000.00000 RFO step: Lambda0=2.388003672D-07 Lambda=-8.67652190D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00490010 RMS(Int)= 0.00002938 Iteration 2 RMS(Cart)= 0.00002644 RMS(Int)= 0.00001742 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60999 0.00109 0.00000 -0.00021 -0.00021 2.60978 R2 2.03052 -0.00005 0.00000 -0.00062 -0.00062 2.02990 R3 2.02941 0.00018 0.00000 -0.00015 -0.00015 2.02926 R4 2.61038 0.00088 0.00000 -0.00065 -0.00065 2.60973 R5 2.03467 -0.00021 0.00000 -0.00058 -0.00058 2.03409 R6 4.02021 0.00062 0.00000 0.02986 0.02986 4.05007 R7 2.03031 -0.00011 0.00000 -0.00029 -0.00029 2.03002 R8 2.02940 0.00013 0.00000 -0.00008 -0.00008 2.02931 R9 2.61044 0.00089 0.00000 -0.00075 -0.00075 2.60969 R10 2.03031 -0.00012 0.00000 -0.00028 -0.00028 2.03003 R11 2.02940 0.00013 0.00000 -0.00009 -0.00009 2.02931 R12 2.60993 0.00109 0.00000 -0.00010 -0.00011 2.60982 R13 2.03467 -0.00020 0.00000 -0.00058 -0.00058 2.03409 R14 2.03053 -0.00004 0.00000 -0.00063 -0.00063 2.02990 R15 2.02940 0.00017 0.00000 -0.00014 -0.00014 2.02926 R16 4.03045 -0.00017 0.00000 0.01773 0.01773 4.04818 A1 2.07328 0.00009 0.00000 0.00097 0.00091 2.07419 A2 2.08444 0.00021 0.00000 0.00397 0.00394 2.08838 A3 1.99910 0.00000 0.00000 0.00293 0.00290 2.00200 A4 2.12050 0.00062 0.00000 0.00327 0.00323 2.12373 A5 2.04884 -0.00019 0.00000 0.00147 0.00143 2.05026 A6 2.04962 -0.00030 0.00000 0.00071 0.00067 2.05029 A7 1.80994 -0.00032 0.00000 -0.00665 -0.00665 1.80329 A8 2.07510 -0.00022 0.00000 0.00059 0.00056 2.07566 A9 2.08578 0.00019 0.00000 0.00237 0.00236 2.08814 A10 1.59520 0.00033 0.00000 -0.00265 -0.00265 1.59255 A11 1.76331 0.00015 0.00000 0.00033 0.00034 1.76365 A12 2.00071 -0.00005 0.00000 0.00174 0.00173 2.00244 A13 1.81012 -0.00032 0.00000 -0.00697 -0.00696 1.80316 A14 1.59497 0.00032 0.00000 -0.00217 -0.00218 1.59280 A15 1.76351 0.00016 0.00000 -0.00007 -0.00007 1.76345 A16 2.07532 -0.00021 0.00000 0.00023 0.00020 2.07552 A17 2.08552 0.00018 0.00000 0.00280 0.00279 2.08831 A18 2.00068 -0.00005 0.00000 0.00179 0.00178 2.00246 A19 2.12056 0.00062 0.00000 0.00321 0.00317 2.12373 A20 2.04964 -0.00031 0.00000 0.00065 0.00061 2.05025 A21 2.04872 -0.00018 0.00000 0.00161 0.00157 2.05029 A22 2.07312 0.00009 0.00000 0.00125 0.00119 2.07431 A23 2.08462 0.00021 0.00000 0.00363 0.00361 2.08823 A24 1.99914 0.00000 0.00000 0.00288 0.00285 2.00199 A25 1.80812 -0.00018 0.00000 -0.00458 -0.00457 1.80355 A26 1.60351 -0.00028 0.00000 -0.00929 -0.00930 1.59421 A27 1.76637 -0.00013 0.00000 -0.00139 -0.00138 1.76499 A28 1.80798 -0.00018 0.00000 -0.00436 -0.00435 1.80363 A29 1.60375 -0.00028 0.00000 -0.00969 -0.00970 1.59405 A30 1.76615 -0.00014 0.00000 -0.00100 -0.00100 1.76515 D1 -0.62193 0.00063 0.00000 0.02537 0.02538 -0.59655 D2 2.90676 0.00034 0.00000 0.00951 0.00952 2.91628 D3 3.06655 0.00003 0.00000 0.00885 0.00884 3.07539 D4 0.31206 -0.00026 0.00000 -0.00701 -0.00702 0.30504 D5 -1.12366 -0.00014 0.00000 -0.00796 -0.00796 -1.13162 D6 0.61112 -0.00001 0.00000 -0.01490 -0.01490 0.59622 D7 -3.06729 -0.00020 0.00000 -0.00484 -0.00484 -3.07213 D8 1.63067 0.00017 0.00000 0.00806 0.00806 1.63873 D9 -2.91774 0.00030 0.00000 0.00112 0.00112 -2.91662 D10 -0.31297 0.00011 0.00000 0.01118 0.01119 -0.30179 D11 0.00178 -0.00001 0.00000 -0.00296 -0.00296 -0.00118 D12 2.10036 -0.00019 0.00000 -0.00455 -0.00454 2.09582 D13 -2.16813 -0.00015 0.00000 -0.00322 -0.00322 -2.17135 D14 -2.09660 0.00018 0.00000 -0.00166 -0.00167 -2.09827 D15 0.00197 0.00000 0.00000 -0.00325 -0.00325 -0.00128 D16 2.01667 0.00003 0.00000 -0.00192 -0.00192 2.01475 D17 2.17182 0.00014 0.00000 -0.00288 -0.00288 2.16894 D18 -2.01279 -0.00004 0.00000 -0.00447 -0.00446 -2.01725 D19 0.00191 0.00000 0.00000 -0.00313 -0.00313 -0.00122 D20 1.12190 0.00014 0.00000 0.01088 0.01089 1.13278 D21 -1.63231 -0.00017 0.00000 -0.00524 -0.00523 -1.63754 D22 -0.61279 0.00003 0.00000 0.01757 0.01757 -0.59522 D23 2.91619 -0.00029 0.00000 0.00145 0.00146 2.91765 D24 3.06578 0.00021 0.00000 0.00725 0.00725 3.07303 D25 0.31158 -0.00010 0.00000 -0.00887 -0.00887 0.30270 D26 0.62058 -0.00062 0.00000 -0.02305 -0.02306 0.59752 D27 -3.06777 -0.00001 0.00000 -0.00676 -0.00675 -3.07452 D28 -2.90820 -0.00033 0.00000 -0.00714 -0.00715 -2.91535 D29 -0.31337 0.00027 0.00000 0.00915 0.00916 -0.30421 D30 1.12103 0.00021 0.00000 0.01188 0.01189 1.13292 D31 -1.63346 -0.00007 0.00000 -0.00397 -0.00398 -1.63744 D32 0.00166 -0.00001 0.00000 -0.00282 -0.00282 -0.00116 D33 -2.09687 0.00002 0.00000 -0.00044 -0.00046 -2.09733 D34 2.17084 0.00010 0.00000 -0.00100 -0.00101 2.16983 D35 2.10030 -0.00002 0.00000 -0.00540 -0.00538 2.09491 D36 0.00177 0.00000 0.00000 -0.00303 -0.00303 -0.00126 D37 -2.01371 0.00008 0.00000 -0.00358 -0.00358 -2.01728 D38 -2.16747 -0.00011 0.00000 -0.00475 -0.00474 -2.17221 D39 2.01719 -0.00008 0.00000 -0.00238 -0.00239 2.01480 D40 0.00171 0.00000 0.00000 -0.00293 -0.00293 -0.00123 D41 -1.12253 -0.00021 0.00000 -0.00932 -0.00932 -1.13186 D42 1.63187 0.00008 0.00000 0.00659 0.00659 1.63846 Item Value Threshold Converged? Maximum Force 0.001095 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.017397 0.001800 NO RMS Displacement 0.004902 0.001200 NO Predicted change in Energy=-4.342549D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.421745 -0.931459 1.012392 2 6 0 -1.272612 -1.412265 1.608701 3 6 0 -0.093624 -1.552513 0.903361 4 6 0 -0.563587 -3.055783 -0.550131 5 6 0 -1.881630 -3.362900 -0.275237 6 6 0 -2.891800 -2.435476 -0.438820 7 1 0 -2.334044 -0.183741 0.246177 8 1 0 -3.335891 -0.892994 1.574519 9 1 0 -1.385497 -1.993235 2.507785 10 1 0 0.136676 -0.843411 0.129971 11 1 0 0.762754 -1.989420 1.381816 12 1 0 -0.344902 -2.379236 -1.355402 13 1 0 0.203378 -3.780703 -0.351535 14 1 0 -2.071092 -4.192447 0.383989 15 1 0 -2.816410 -1.722661 -1.238861 16 1 0 -3.896442 -2.689021 -0.156790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381037 0.000000 3 C 2.411999 1.381009 0.000000 4 C 3.225985 2.804358 2.143204 0.000000 5 C 2.803858 2.779407 2.804204 1.380986 0.000000 6 C 2.142203 2.803760 3.226586 2.412000 1.381057 7 H 1.074178 2.119523 2.706457 3.466591 3.253245 8 H 1.073838 2.127893 3.376050 4.108218 3.411291 9 H 2.106509 1.076393 2.106501 3.339969 3.141233 10 H 2.707755 2.120455 1.074241 2.418160 3.253548 11 H 3.375913 2.127746 1.073867 2.574632 3.409551 12 H 3.466379 3.252935 2.418392 1.074244 2.120349 13 H 4.107281 3.410362 2.574452 1.073864 2.127825 14 H 3.339444 3.141162 3.339068 2.106455 1.076393 15 H 2.418656 3.253961 3.468663 2.706801 2.119615 16 H 2.575022 3.410505 4.108162 3.375967 2.127819 6 7 8 9 10 6 C 0.000000 7 H 2.418806 0.000000 8 H 2.574878 1.808654 0.000000 9 H 3.338713 3.047766 2.426016 0.000000 10 H 3.468409 2.559907 3.761369 3.048459 0.000000 11 H 4.107243 3.760360 4.247137 2.425449 1.808984 12 H 2.707392 3.367780 4.442900 4.019459 2.190208 13 H 3.376001 4.442286 4.957314 3.727637 2.977244 14 H 2.106543 4.019684 3.728735 3.133222 4.019304 15 H 1.074176 2.192325 2.978810 4.019711 3.371572 16 H 1.073840 2.979915 2.556825 3.726785 4.444609 11 12 13 14 15 11 H 0.000000 12 H 2.978459 0.000000 13 H 2.554623 1.808997 0.000000 14 H 3.725542 3.048433 2.425642 0.000000 15 H 4.444043 2.559887 3.760585 3.047783 0.000000 16 H 4.956295 3.761127 4.247143 2.425827 1.808646 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070334 -1.206502 0.179009 2 6 0 1.389716 -0.001008 -0.414321 3 6 0 1.072355 1.205496 0.177977 4 6 0 -1.070849 1.206445 0.179059 5 6 0 -1.389690 0.000903 -0.414348 6 6 0 -1.071868 -1.205555 0.177909 7 1 0 1.094896 -1.279304 1.250436 8 1 0 1.277418 -2.124568 -0.338099 9 1 0 1.566674 -0.001620 -1.476069 10 1 0 1.096301 1.280603 1.249322 11 1 0 1.278316 2.122568 -0.341398 12 1 0 -1.093907 1.280204 1.250520 13 1 0 -1.276306 2.124369 -0.339004 14 1 0 -1.566547 0.001520 -1.476112 15 1 0 -1.097428 -1.279680 1.249220 16 1 0 -1.279405 -2.122773 -0.340522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5368169 3.7543324 2.3792579 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8143537254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4687201. SCF Done: E(RHF) = -231.602799822 A.U. after 11 cycles Convg = 0.2208D-08 -V/T = 2.0017 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 -0.000402553 -0.000091409 -0.000324398 2 6 0.000304952 0.000037446 0.000139839 3 6 0.000096181 -0.000222367 -0.000034379 4 6 0.000160838 -0.000008015 0.000175014 5 6 0.000221559 -0.000228077 -0.000113435 6 6 -0.000237103 0.000439165 0.000188113 7 1 -0.000026154 0.000091361 0.000026526 8 1 -0.000095894 -0.000065858 -0.000033595 9 1 0.000030642 0.000051971 -0.000004508 10 1 -0.000011656 0.000072656 0.000148304 11 1 0.000065538 0.000009359 -0.000034538 12 1 -0.000069032 -0.000142940 -0.000060548 13 1 0.000063274 0.000014598 -0.000016815 14 1 0.000011209 -0.000005364 -0.000060543 15 1 -0.000050286 -0.000012402 -0.000069434 16 1 -0.000061514 0.000059878 0.000074396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439165 RMS 0.000145996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000503336 RMS 0.000095300 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 Eigenvalues --- -0.08722 0.00498 0.01425 0.01683 0.02015 Eigenvalues --- 0.02057 0.04120 0.04548 0.05306 0.05603 Eigenvalues --- 0.06298 0.06462 0.06558 0.06643 0.07207 Eigenvalues --- 0.07521 0.07868 0.08285 0.08318 0.08706 Eigenvalues --- 0.09285 0.09955 0.11948 0.14946 0.14986 Eigenvalues --- 0.15899 0.19253 0.27423 0.36030 0.36030 Eigenvalues --- 0.36036 0.36055 0.36060 0.36060 0.36067 Eigenvalues --- 0.36147 0.36368 0.36724 0.39322 0.40164 Eigenvalues --- 0.41497 0.459571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D29 D4 R4 1 0.63041 -0.54498 -0.15876 0.15640 -0.14305 R9 D24 R12 R1 D7 1 -0.14280 -0.11177 0.10980 0.10967 0.10830 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04396 0.10967 0.00024 -0.08722 2 R2 0.00237 0.00121 0.00004 0.00498 3 R3 0.00289 0.00136 0.00000 0.01425 4 R4 -0.04609 -0.14305 -0.00024 0.01683 5 R5 -0.00002 -0.00208 0.00001 0.02015 6 R6 0.62274 0.63041 0.00000 0.02057 7 R7 -0.00273 -0.00123 0.00000 0.04120 8 R8 -0.00325 -0.00040 -0.00009 0.04548 9 R9 -0.04586 -0.14280 0.00000 0.05306 10 R10 -0.00273 -0.00113 -0.00008 0.05603 11 R11 -0.00325 -0.00044 0.00000 0.06298 12 R12 0.04385 0.10980 0.00000 0.06462 13 R13 -0.00002 -0.00208 0.00012 0.06558 14 R14 0.00237 0.00111 -0.00004 0.06643 15 R15 0.00289 0.00139 -0.00001 0.07207 16 R16 -0.60835 -0.54498 -0.00004 0.07521 17 A1 -0.03216 -0.03900 0.00000 0.07868 18 A2 -0.01794 -0.03809 0.00000 0.08285 19 A3 -0.01599 -0.01499 -0.00010 0.08318 20 A4 0.05354 0.01105 0.00000 0.08706 21 A5 -0.05730 -0.02469 -0.00002 0.09285 22 A6 0.00292 -0.00414 0.00004 0.09955 23 A7 -0.13136 -0.10656 0.00024 0.11948 24 A8 0.02272 0.03421 -0.00001 0.14946 25 A9 0.03211 0.02337 -0.00001 0.14986 26 A10 0.00143 -0.02585 0.00000 0.15899 27 A11 -0.00422 0.00623 0.00000 0.19253 28 A12 0.01580 0.00813 0.00021 0.27423 29 A13 -0.13111 -0.10623 0.00001 0.36030 30 A14 0.00116 -0.02604 -0.00001 0.36030 31 A15 -0.00413 0.00646 0.00012 0.36036 32 A16 0.02287 0.03441 0.00002 0.36055 33 A17 0.03188 0.02315 0.00000 0.36060 34 A18 0.01582 0.00795 0.00000 0.36060 35 A19 0.05372 0.01113 -0.00002 0.36067 36 A20 0.00292 -0.00386 0.00004 0.36147 37 A21 -0.05747 -0.02515 0.00000 0.36368 38 A22 -0.03253 -0.03929 -0.00007 0.36724 39 A23 -0.01769 -0.03785 -0.00001 0.39322 40 A24 -0.01584 -0.01488 -0.00027 0.40164 41 A25 0.10353 0.10223 0.00001 0.41497 42 A26 0.02899 0.07961 0.00067 0.45957 43 A27 -0.00704 -0.00169 0.000001000.00000 44 A28 0.10246 0.10196 0.000001000.00000 45 A29 0.03040 0.08017 0.000001000.00000 46 A30 -0.00736 -0.00211 0.000001000.00000 47 D1 -0.02696 -0.09299 0.000001000.00000 48 D2 -0.02404 -0.03793 0.000001000.00000 49 D3 0.11410 0.10134 0.000001000.00000 50 D4 0.11702 0.15640 0.000001000.00000 51 D5 0.05907 0.05233 0.000001000.00000 52 D6 -0.01023 -0.03081 0.000001000.00000 53 D7 0.14131 0.10830 0.000001000.00000 54 D8 0.04396 -0.00689 0.000001000.00000 55 D9 -0.02534 -0.09003 0.000001000.00000 56 D10 0.12619 0.04908 0.000001000.00000 57 D11 0.00108 0.00373 0.000001000.00000 58 D12 0.00385 0.01478 0.000001000.00000 59 D13 0.01985 0.01778 0.000001000.00000 60 D14 -0.00159 -0.00712 0.000001000.00000 61 D15 0.00118 0.00392 0.000001000.00000 62 D16 0.01719 0.00693 0.000001000.00000 63 D17 -0.01762 -0.01033 0.000001000.00000 64 D18 -0.01485 0.00071 0.000001000.00000 65 D19 0.00115 0.00372 0.000001000.00000 66 D20 -0.05930 -0.05620 0.000001000.00000 67 D21 -0.04417 0.00337 0.000001000.00000 68 D22 0.01009 0.02689 0.000001000.00000 69 D23 0.02522 0.08647 0.000001000.00000 70 D24 -0.14138 -0.11177 0.000001000.00000 71 D25 -0.12625 -0.05220 0.000001000.00000 72 D26 0.02681 0.09064 0.000001000.00000 73 D27 -0.11414 -0.10349 0.000001000.00000 74 D28 0.02390 0.03538 0.000001000.00000 75 D29 -0.11705 -0.15876 0.000001000.00000 76 D30 0.05858 0.04966 0.000001000.00000 77 D31 0.06151 0.10473 0.000001000.00000 78 D32 0.00086 0.00318 0.000001000.00000 79 D33 0.00914 0.00426 0.000001000.00000 80 D34 0.01931 0.00141 0.000001000.00000 81 D35 -0.00724 0.00230 0.000001000.00000 82 D36 0.00103 0.00338 0.000001000.00000 83 D37 0.01120 0.00052 0.000001000.00000 84 D38 -0.01785 0.00495 0.000001000.00000 85 D39 -0.00957 0.00603 0.000001000.00000 86 D40 0.00059 0.00318 0.000001000.00000 87 D41 -0.05967 -0.05244 0.000001000.00000 88 D42 -0.06258 -0.10771 0.000001000.00000 RFO step: Lambda0=6.617026315D-07 Lambda=-6.07987486D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133586 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60978 0.00050 0.00000 0.00104 0.00104 2.61082 R2 2.02990 0.00004 0.00000 0.00016 0.00016 2.03006 R3 2.02926 0.00006 0.00000 0.00022 0.00022 2.02948 R4 2.60973 0.00012 0.00000 0.00099 0.00099 2.61072 R5 2.03409 -0.00004 0.00000 -0.00003 -0.00003 2.03406 R6 4.05007 0.00008 0.00000 -0.00629 -0.00629 4.04377 R7 2.03002 -0.00006 0.00000 -0.00007 -0.00007 2.02995 R8 2.02931 0.00003 0.00000 0.00015 0.00015 2.02946 R9 2.60969 0.00012 0.00000 0.00103 0.00103 2.61072 R10 2.03003 -0.00006 0.00000 -0.00007 -0.00007 2.02996 R11 2.02931 0.00003 0.00000 0.00015 0.00015 2.02946 R12 2.60982 0.00050 0.00000 0.00100 0.00100 2.61082 R13 2.03409 -0.00003 0.00000 -0.00003 -0.00003 2.03406 R14 2.02990 0.00004 0.00000 0.00016 0.00016 2.03006 R15 2.02926 0.00006 0.00000 0.00022 0.00022 2.02948 R16 4.04818 -0.00025 0.00000 -0.00394 -0.00394 4.04424 A1 2.07419 0.00000 0.00000 0.00026 0.00026 2.07445 A2 2.08838 0.00004 0.00000 -0.00036 -0.00036 2.08802 A3 2.00200 -0.00002 0.00000 -0.00053 -0.00053 2.00148 A4 2.12373 0.00013 0.00000 0.00010 0.00010 2.12383 A5 2.05026 -0.00005 0.00000 -0.00025 -0.00025 2.05001 A6 2.05029 -0.00008 0.00000 -0.00049 -0.00049 2.04980 A7 1.80329 -0.00004 0.00000 0.00123 0.00123 1.80453 A8 2.07566 -0.00007 0.00000 -0.00131 -0.00131 2.07435 A9 2.08814 0.00006 0.00000 0.00003 0.00003 2.08817 A10 1.59255 0.00011 0.00000 0.00216 0.00216 1.59472 A11 1.76365 0.00000 0.00000 0.00060 0.00060 1.76424 A12 2.00244 -0.00002 0.00000 -0.00077 -0.00078 2.00166 A13 1.80316 -0.00004 0.00000 0.00136 0.00136 1.80451 A14 1.59280 0.00011 0.00000 0.00195 0.00195 1.59475 A15 1.76345 0.00000 0.00000 0.00076 0.00076 1.76421 A16 2.07552 -0.00008 0.00000 -0.00116 -0.00116 2.07436 A17 2.08831 0.00006 0.00000 -0.00014 -0.00014 2.08817 A18 2.00246 -0.00002 0.00000 -0.00079 -0.00080 2.00166 A19 2.12373 0.00013 0.00000 0.00011 0.00011 2.12384 A20 2.05025 -0.00008 0.00000 -0.00044 -0.00044 2.04981 A21 2.05029 -0.00005 0.00000 -0.00030 -0.00030 2.04999 A22 2.07431 0.00001 0.00000 0.00015 0.00015 2.07446 A23 2.08823 0.00003 0.00000 -0.00022 -0.00022 2.08801 A24 2.00199 -0.00002 0.00000 -0.00051 -0.00051 2.00148 A25 1.80355 -0.00002 0.00000 0.00088 0.00088 1.80443 A26 1.59421 0.00005 0.00000 0.00090 0.00090 1.59511 A27 1.76499 -0.00006 0.00000 -0.00055 -0.00055 1.76444 A28 1.80363 -0.00001 0.00000 0.00078 0.00078 1.80441 A29 1.59405 0.00005 0.00000 0.00108 0.00108 1.59513 A30 1.76515 -0.00006 0.00000 -0.00070 -0.00070 1.76445 D1 -0.59655 -0.00006 0.00000 -0.00466 -0.00466 -0.60122 D2 2.91628 -0.00003 0.00000 -0.00262 -0.00262 2.91366 D3 3.07539 -0.00008 0.00000 -0.00322 -0.00322 3.07217 D4 0.30504 -0.00005 0.00000 -0.00118 -0.00118 0.30386 D5 -1.13162 0.00001 0.00000 0.00155 0.00155 -1.13007 D6 0.59622 0.00009 0.00000 0.00442 0.00442 0.60064 D7 -3.07213 0.00001 0.00000 -0.00007 -0.00007 -3.07221 D8 1.63873 -0.00001 0.00000 -0.00045 -0.00045 1.63828 D9 -2.91662 0.00007 0.00000 0.00243 0.00243 -2.91419 D10 -0.30179 -0.00001 0.00000 -0.00207 -0.00207 -0.30385 D11 -0.00118 0.00000 0.00000 0.00127 0.00127 0.00009 D12 2.09582 -0.00005 0.00000 0.00084 0.00085 2.09666 D13 -2.17135 -0.00005 0.00000 0.00056 0.00056 -2.17078 D14 -2.09827 0.00006 0.00000 0.00181 0.00181 -2.09646 D15 -0.00128 0.00000 0.00000 0.00138 0.00138 0.00011 D16 2.01475 0.00001 0.00000 0.00110 0.00110 2.01585 D17 2.16894 0.00005 0.00000 0.00204 0.00204 2.17099 D18 -2.01725 0.00000 0.00000 0.00162 0.00162 -2.01563 D19 -0.00122 0.00000 0.00000 0.00134 0.00134 0.00011 D20 1.13278 -0.00002 0.00000 -0.00278 -0.00278 1.13001 D21 -1.63754 0.00000 0.00000 -0.00079 -0.00079 -1.63833 D22 -0.59522 -0.00010 0.00000 -0.00553 -0.00553 -0.60074 D23 2.91765 -0.00007 0.00000 -0.00355 -0.00354 2.91410 D24 3.07303 -0.00002 0.00000 -0.00094 -0.00094 3.07209 D25 0.30270 0.00000 0.00000 0.00104 0.00104 0.30375 D26 0.59752 0.00005 0.00000 0.00360 0.00360 0.60112 D27 -3.07452 0.00007 0.00000 0.00224 0.00224 -3.07228 D28 -2.91535 0.00002 0.00000 0.00159 0.00159 -2.91376 D29 -0.30421 0.00004 0.00000 0.00023 0.00023 -0.30397 D30 1.13292 -0.00001 0.00000 -0.00298 -0.00298 1.12993 D31 -1.63744 0.00002 0.00000 -0.00094 -0.00094 -1.63838 D32 -0.00116 0.00000 0.00000 0.00125 0.00125 0.00009 D33 -2.09733 -0.00001 0.00000 0.00066 0.00066 -2.09667 D34 2.16983 0.00001 0.00000 0.00102 0.00102 2.17085 D35 2.09491 0.00002 0.00000 0.00193 0.00193 2.09684 D36 -0.00126 0.00000 0.00000 0.00134 0.00134 0.00008 D37 -2.01728 0.00002 0.00000 0.00170 0.00170 -2.01558 D38 -2.17221 0.00000 0.00000 0.00153 0.00153 -2.17068 D39 2.01480 -0.00002 0.00000 0.00094 0.00094 2.01574 D40 -0.00123 0.00000 0.00000 0.00130 0.00130 0.00007 D41 -1.13186 0.00000 0.00000 0.00181 0.00181 -1.13004 D42 1.63846 -0.00003 0.00000 -0.00020 -0.00020 1.63826 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.004805 0.001800 NO RMS Displacement 0.001336 0.001200 NO Predicted change in Energy=-2.708336D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.422539 -0.932264 1.012056 2 6 0 -1.272257 -1.411829 1.608424 3 6 0 -0.093519 -1.553664 0.901960 4 6 0 -0.562621 -3.055466 -0.548417 5 6 0 -1.881683 -3.362656 -0.275767 6 6 0 -2.891677 -2.434121 -0.438615 7 1 0 -2.336276 -0.183046 0.247026 8 1 0 -3.336671 -0.895537 1.574544 9 1 0 -1.384506 -1.992381 2.507838 10 1 0 0.136708 -0.843252 0.129803 11 1 0 0.763459 -1.989402 1.380581 12 1 0 -0.343557 -2.381178 -1.355427 13 1 0 0.203780 -3.781030 -0.349561 14 1 0 -2.071885 -4.192442 0.382917 15 1 0 -2.816782 -1.721586 -1.239067 16 1 0 -3.896444 -2.687410 -0.156361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381588 0.000000 3 C 2.413005 1.381533 0.000000 4 C 3.225269 2.803050 2.139873 0.000000 5 C 2.803180 2.779803 2.803038 1.381531 0.000000 6 C 2.140119 2.803207 3.225218 2.413013 1.381588 7 H 1.074262 2.120247 2.708780 3.468340 3.254211 8 H 1.073955 2.128264 3.376912 4.107020 3.409886 9 H 2.106828 1.076376 2.106648 3.338614 3.142181 10 H 2.708512 2.120091 1.074205 2.417216 3.253580 11 H 3.376972 2.128296 1.073946 2.572161 3.409706 12 H 3.467923 3.253696 2.417249 1.074206 2.120093 13 H 4.106947 3.409619 2.572129 1.073944 2.128294 14 H 3.338792 3.142146 3.338636 2.106651 1.076377 15 H 2.417852 3.254183 3.468191 2.708778 2.120252 16 H 2.572573 3.409976 4.107026 3.376915 2.128258 6 7 8 9 10 6 C 0.000000 7 H 2.417832 0.000000 8 H 2.572561 1.808518 0.000000 9 H 3.338904 3.048086 2.425912 0.000000 10 H 3.467719 2.562276 3.762230 3.047891 0.000000 11 H 4.106978 3.762476 4.247968 2.425793 1.808570 12 H 2.708553 3.372028 4.444164 4.019895 2.191296 13 H 3.376973 4.444467 4.956111 3.726479 2.977385 14 H 2.106815 4.020402 3.726827 3.134972 4.019829 15 H 1.074262 2.192365 2.978095 4.020452 3.371702 16 H 1.073956 2.978034 2.553466 3.727044 4.443999 11 12 13 14 15 11 H 0.000000 12 H 2.977367 0.000000 13 H 2.552755 1.808572 0.000000 14 H 3.726647 3.047890 2.425786 0.000000 15 H 4.444368 2.562312 3.762489 3.048087 0.000000 16 H 4.956219 3.762253 4.247961 2.425894 1.808518 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070108 1.206490 0.178266 2 6 0 -1.389910 -0.000108 -0.413876 3 6 0 -1.069880 -1.206514 0.178407 4 6 0 1.069994 -1.206458 0.178313 5 6 0 1.389894 0.000021 -0.413886 6 6 0 1.070010 1.206554 0.178347 7 1 0 -1.096263 1.281324 1.249599 8 1 0 -1.276783 2.123878 -0.340449 9 1 0 -1.567517 -0.000313 -1.475498 10 1 0 -1.095524 -1.280953 1.249722 11 1 0 -1.276338 -2.124090 -0.340042 12 1 0 1.095772 -1.281009 1.249619 13 1 0 1.276417 -2.123970 -0.340260 14 1 0 1.567455 -0.000075 -1.475516 15 1 0 1.096102 1.281302 1.249687 16 1 0 1.276683 2.123991 -0.340283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342975 3.7584455 2.3798573 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8195444739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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) 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=4687201. SCF Done: E(RHF) = -231.602802367 A.U. after 13 cycles Convg = 0.8206D-08 -V/T = 2.0017 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 0.000088368 -0.000041980 0.000046461 2 6 -0.000000273 0.000036694 -0.000082432 3 6 -0.000093916 0.000006913 0.000047403 4 6 -0.000098876 -0.000014029 0.000028353 5 6 0.000009244 0.000078161 -0.000041651 6 6 0.000080256 -0.000076669 0.000017036 7 1 0.000017104 -0.000017511 0.000001582 8 1 0.000005705 -0.000024770 -0.000010612 9 1 -0.000018283 0.000004510 -0.000008633 10 1 0.000013877 0.000037851 0.000001127 11 1 -0.000014812 -0.000005166 -0.000000923 12 1 0.000001077 -0.000003033 -0.000036755 13 1 -0.000012286 0.000002540 0.000005744 14 1 -0.000014128 0.000013695 -0.000000105 15 1 0.000020635 -0.000007797 0.000009964 16 1 0.000016309 0.000010593 0.000023440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098876 RMS 0.000038029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000147965 RMS 0.000029601 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 Eigenvalues --- -0.08433 0.00363 0.01423 0.01559 0.01736 Eigenvalues --- 0.02058 0.04126 0.04662 0.05309 0.05454 Eigenvalues --- 0.06294 0.06464 0.06646 0.06717 0.07103 Eigenvalues --- 0.07522 0.07870 0.08286 0.08311 0.08703 Eigenvalues --- 0.09303 0.09952 0.11851 0.14942 0.14977 Eigenvalues --- 0.15916 0.19264 0.27537 0.36030 0.36030 Eigenvalues --- 0.36052 0.36060 0.36060 0.36060 0.36068 Eigenvalues --- 0.36154 0.36368 0.36735 0.39318 0.40175 Eigenvalues --- 0.41500 0.471081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R6 R16 D29 D4 R4 1 0.62214 -0.54195 -0.16605 0.16121 -0.13918 R9 R12 R1 D24 D42 1 -0.13890 0.11318 0.11308 -0.11301 -0.11169 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04397 0.11308 0.00002 -0.08433 2 R2 0.00237 0.00202 0.00001 0.00363 3 R3 0.00289 0.00150 0.00000 0.01423 4 R4 -0.04604 -0.13918 -0.00001 0.01559 5 R5 -0.00002 -0.00086 0.00001 0.01736 6 R6 0.62241 0.62214 0.00000 0.02058 7 R7 -0.00273 -0.00213 0.00000 0.04126 8 R8 -0.00325 -0.00014 0.00001 0.04662 9 R9 -0.04585 -0.13890 0.00000 0.05309 10 R10 -0.00273 -0.00198 -0.00003 0.05454 11 R11 -0.00325 -0.00021 0.00000 0.06294 12 R12 0.04381 0.11318 0.00000 0.06464 13 R13 -0.00002 -0.00084 0.00000 0.06646 14 R14 0.00237 0.00190 0.00003 0.06717 15 R15 0.00289 0.00153 0.00000 0.07103 16 R16 -0.60880 -0.54195 -0.00003 0.07522 17 A1 -0.03232 -0.03779 0.00000 0.07870 18 A2 -0.01791 -0.04146 0.00000 0.08286 19 A3 -0.01603 -0.01776 -0.00003 0.08311 20 A4 0.05347 0.00981 0.00000 0.08703 21 A5 -0.05722 -0.02318 -0.00002 0.09303 22 A6 0.00288 -0.00603 -0.00001 0.09952 23 A7 -0.13133 -0.10445 0.00005 0.11851 24 A8 0.02299 0.03582 0.00004 0.14942 25 A9 0.03237 0.02349 0.00000 0.14977 26 A10 0.00136 -0.03081 0.00000 0.15916 27 A11 -0.00427 0.00594 0.00000 0.19264 28 A12 0.01590 0.00843 -0.00001 0.27537 29 A13 -0.13106 -0.10388 0.00000 0.36030 30 A14 0.00108 -0.03116 0.00000 0.36030 31 A15 -0.00418 0.00625 0.00001 0.36052 32 A16 0.02320 0.03622 -0.00001 0.36060 33 A17 0.03209 0.02304 0.00000 0.36060 34 A18 0.01592 0.00819 -0.00002 0.36060 35 A19 0.05381 0.01015 0.00002 0.36068 36 A20 0.00281 -0.00560 -0.00002 0.36154 37 A21 -0.05748 -0.02400 0.00000 0.36368 38 A22 -0.03266 -0.03821 -0.00001 0.36735 39 A23 -0.01769 -0.04103 0.00000 0.39318 40 A24 -0.01587 -0.01762 0.00003 0.40175 41 A25 0.10353 0.10234 0.00000 0.41500 42 A26 0.02893 0.08477 -0.00025 0.47108 43 A27 -0.00700 0.00257 0.000001000.00000 44 A28 0.10247 0.10169 0.000001000.00000 45 A29 0.03034 0.08580 0.000001000.00000 46 A30 -0.00732 0.00195 0.000001000.00000 47 D1 -0.02717 -0.10351 0.000001000.00000 48 D2 -0.02413 -0.04353 0.000001000.00000 49 D3 0.11387 0.10123 0.000001000.00000 50 D4 0.11691 0.16121 0.000001000.00000 51 D5 0.05916 0.05188 0.000001000.00000 52 D6 -0.00996 -0.03522 0.000001000.00000 53 D7 0.14141 0.10674 0.000001000.00000 54 D8 0.04389 -0.01159 0.000001000.00000 55 D9 -0.02523 -0.09869 0.000001000.00000 56 D10 0.12614 0.04327 0.000001000.00000 57 D11 0.00103 0.00687 0.000001000.00000 58 D12 0.00376 0.01835 0.000001000.00000 59 D13 0.01985 0.02039 0.000001000.00000 60 D14 -0.00153 -0.00419 0.000001000.00000 61 D15 0.00121 0.00729 0.000001000.00000 62 D16 0.01729 0.00932 0.000001000.00000 63 D17 -0.01764 -0.00652 0.000001000.00000 64 D18 -0.01490 0.00496 0.000001000.00000 65 D19 0.00118 0.00700 0.000001000.00000 66 D20 -0.05944 -0.05872 0.000001000.00000 67 D21 -0.04414 0.00507 0.000001000.00000 68 D22 0.00979 0.02832 0.000001000.00000 69 D23 0.02509 0.09211 0.000001000.00000 70 D24 -0.14152 -0.11301 0.000001000.00000 71 D25 -0.12622 -0.04921 0.000001000.00000 72 D26 0.02701 0.09841 0.000001000.00000 73 D27 -0.11391 -0.10600 0.000001000.00000 74 D28 0.02398 0.03836 0.000001000.00000 75 D29 -0.11695 -0.16605 0.000001000.00000 76 D30 0.05832 0.04584 0.000001000.00000 77 D31 0.06136 0.10582 0.000001000.00000 78 D32 0.00094 0.00636 0.000001000.00000 79 D33 0.00913 0.00442 0.000001000.00000 80 D34 0.01935 0.00263 0.000001000.00000 81 D35 -0.00714 0.00855 0.000001000.00000 82 D36 0.00106 0.00661 0.000001000.00000 83 D37 0.01128 0.00482 0.000001000.00000 84 D38 -0.01780 0.01003 0.000001000.00000 85 D39 -0.00961 0.00809 0.000001000.00000 86 D40 0.00061 0.00630 0.000001000.00000 87 D41 -0.05941 -0.05163 0.000001000.00000 88 D42 -0.06245 -0.11169 0.000001000.00000 RFO step: Lambda0=6.935219274D-09 Lambda=-2.74371506D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034652 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61082 -0.00015 0.00000 -0.00036 -0.00036 2.61046 R2 2.03006 -0.00001 0.00000 -0.00004 -0.00004 2.03002 R3 2.02948 -0.00001 0.00000 -0.00002 -0.00002 2.02946 R4 2.61072 -0.00010 0.00000 -0.00017 -0.00017 2.61055 R5 2.03406 -0.00001 0.00000 -0.00003 -0.00003 2.03403 R6 4.04377 0.00003 0.00000 -0.00040 -0.00040 4.04337 R7 2.02995 0.00003 0.00000 0.00009 0.00009 2.03004 R8 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R9 2.61072 -0.00010 0.00000 -0.00015 -0.00015 2.61057 R10 2.02996 0.00003 0.00000 0.00008 0.00008 2.03004 R11 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R12 2.61082 -0.00015 0.00000 -0.00038 -0.00038 2.61044 R13 2.03406 -0.00001 0.00000 -0.00003 -0.00003 2.03403 R14 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R15 2.02948 -0.00001 0.00000 -0.00003 -0.00003 2.02946 R16 4.04424 -0.00003 0.00000 -0.00027 -0.00027 4.04397 A1 2.07445 -0.00001 0.00000 -0.00003 -0.00003 2.07442 A2 2.08802 0.00000 0.00000 -0.00002 -0.00002 2.08800 A3 2.00148 0.00001 0.00000 0.00017 0.00017 2.00164 A4 2.12383 -0.00002 0.00000 -0.00012 -0.00012 2.12371 A5 2.05001 -0.00001 0.00000 -0.00013 -0.00013 2.04988 A6 2.04980 0.00003 0.00000 0.00012 0.00012 2.04992 A7 1.80453 -0.00001 0.00000 0.00004 0.00004 1.80457 A8 2.07435 0.00000 0.00000 -0.00011 -0.00011 2.07424 A9 2.08817 0.00000 0.00000 -0.00010 -0.00010 2.08806 A10 1.59472 0.00002 0.00000 0.00054 0.00054 1.59526 A11 1.76424 0.00000 0.00000 0.00000 0.00000 1.76424 A12 2.00166 0.00000 0.00000 -0.00007 -0.00007 2.00159 A13 1.80451 0.00000 0.00000 0.00009 0.00009 1.80461 A14 1.59475 0.00002 0.00000 0.00044 0.00044 1.59519 A15 1.76421 0.00000 0.00000 0.00009 0.00009 1.76430 A16 2.07436 0.00000 0.00000 -0.00005 -0.00005 2.07431 A17 2.08817 -0.00001 0.00000 -0.00018 -0.00018 2.08799 A18 2.00166 0.00000 0.00000 -0.00008 -0.00008 2.00159 A19 2.12384 -0.00002 0.00000 -0.00012 -0.00012 2.12372 A20 2.04981 0.00003 0.00000 0.00013 0.00013 2.04993 A21 2.04999 -0.00001 0.00000 -0.00013 -0.00013 2.04986 A22 2.07446 -0.00001 0.00000 -0.00009 -0.00009 2.07437 A23 2.08801 0.00001 0.00000 0.00006 0.00006 2.08807 A24 2.00148 0.00001 0.00000 0.00018 0.00018 2.00165 A25 1.80443 0.00001 0.00000 0.00008 0.00008 1.80451 A26 1.59511 0.00000 0.00000 -0.00005 -0.00005 1.59505 A27 1.76444 -0.00002 0.00000 -0.00026 -0.00026 1.76418 A28 1.80441 0.00001 0.00000 0.00004 0.00004 1.80445 A29 1.59513 0.00000 0.00000 0.00002 0.00002 1.59515 A30 1.76445 -0.00003 0.00000 -0.00034 -0.00034 1.76411 D1 -0.60122 0.00001 0.00000 -0.00022 -0.00022 -0.60144 D2 2.91366 0.00001 0.00000 0.00013 0.00013 2.91378 D3 3.07217 -0.00001 0.00000 -0.00053 -0.00053 3.07164 D4 0.30386 -0.00001 0.00000 -0.00018 -0.00018 0.30368 D5 -1.13007 0.00000 0.00000 -0.00013 -0.00013 -1.13020 D6 0.60064 0.00002 0.00000 0.00050 0.00050 0.60114 D7 -3.07221 0.00001 0.00000 -0.00011 -0.00011 -3.07231 D8 1.63828 -0.00001 0.00000 -0.00053 -0.00053 1.63775 D9 -2.91419 0.00001 0.00000 0.00009 0.00009 -2.91410 D10 -0.30385 0.00000 0.00000 -0.00051 -0.00051 -0.30436 D11 0.00009 0.00000 0.00000 0.00040 0.00040 0.00049 D12 2.09666 0.00000 0.00000 0.00049 0.00049 2.09715 D13 -2.17078 0.00001 0.00000 0.00052 0.00052 -2.17026 D14 -2.09646 0.00000 0.00000 0.00035 0.00035 -2.09611 D15 0.00011 0.00000 0.00000 0.00044 0.00044 0.00055 D16 2.01585 0.00001 0.00000 0.00047 0.00047 2.01632 D17 2.17099 -0.00001 0.00000 0.00030 0.00030 2.17129 D18 -2.01563 -0.00001 0.00000 0.00039 0.00039 -2.01524 D19 0.00011 0.00000 0.00000 0.00042 0.00042 0.00053 D20 1.13001 0.00000 0.00000 -0.00026 -0.00026 1.12975 D21 -1.63833 0.00001 0.00000 0.00014 0.00014 -1.63820 D22 -0.60074 -0.00002 0.00000 -0.00082 -0.00082 -0.60156 D23 2.91410 -0.00001 0.00000 -0.00042 -0.00042 2.91368 D24 3.07209 -0.00001 0.00000 -0.00016 -0.00016 3.07193 D25 0.30375 0.00000 0.00000 0.00023 0.00023 0.30398 D26 0.60112 -0.00001 0.00000 -0.00009 -0.00009 0.60103 D27 -3.07228 0.00001 0.00000 0.00026 0.00026 -3.07202 D28 -2.91376 -0.00001 0.00000 -0.00044 -0.00044 -2.91420 D29 -0.30397 0.00001 0.00000 -0.00009 -0.00009 -0.30406 D30 1.12993 0.00001 0.00000 -0.00025 -0.00025 1.12969 D31 -1.63838 0.00001 0.00000 0.00011 0.00011 -1.63827 D32 0.00009 0.00000 0.00000 0.00040 0.00040 0.00049 D33 -2.09667 0.00001 0.00000 0.00048 0.00048 -2.09619 D34 2.17085 0.00000 0.00000 0.00034 0.00034 2.17118 D35 2.09684 -0.00001 0.00000 0.00037 0.00037 2.09721 D36 0.00008 0.00000 0.00000 0.00045 0.00045 0.00053 D37 -2.01558 -0.00001 0.00000 0.00031 0.00031 -2.01528 D38 -2.17068 0.00000 0.00000 0.00050 0.00050 -2.17019 D39 2.01574 0.00001 0.00000 0.00058 0.00058 2.01632 D40 0.00007 0.00000 0.00000 0.00044 0.00044 0.00051 D41 -1.13004 -0.00001 0.00000 -0.00011 -0.00011 -1.13016 D42 1.63826 -0.00001 0.00000 -0.00045 -0.00045 1.63781 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001359 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-1.337178D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 1.3161 1.5089 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.0743 1.0747 1.0848 -DE/DX = 0.0 ! ! R3 R(1,8) 1.074 1.0734 1.0855 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 1.5089 1.3161 -DE/DX = -0.0001 ! ! R5 R(2,9) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1399 1.5529 4.0394 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3815 1.5089 1.3161 -DE/DX = -0.0001 ! ! R10 R(4,12) 1.0742 1.0848 1.0747 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0739 1.0855 1.0734 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3816 1.3161 1.5089 -DE/DX = -0.0001 ! ! R13 R(5,14) 1.0764 1.0769 1.0769 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0743 1.0747 1.0848 -DE/DX = 0.0 ! ! R15 R(6,16) 1.074 1.0734 1.0855 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1401 3.8266 1.5529 -DE/DX = 0.0 ! ! A1 A(2,1,7) 118.8572 121.8242 109.9767 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.6346 121.865 109.9751 -DE/DX = 0.0 ! ! A3 A(7,1,8) 114.6761 116.3106 107.7192 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6864 100.0 124.811 -DE/DX = 0.0 ! ! A5 A(1,2,9) 117.4569 144.4778 115.5082 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.4449 115.5082 119.6731 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3917 111.3439 58.1755 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8517 109.9767 121.8242 -DE/DX = 0.0 ! ! A9 A(2,3,11) 119.6431 109.9751 121.865 -DE/DX = 0.0 ! ! A10 A(4,3,10) 91.3705 109.4005 103.093 -DE/DX = 0.0 ! ! A11 A(4,3,11) 101.0838 108.3388 109.4141 -DE/DX = 0.0 ! ! A12 A(10,3,11) 114.6868 107.7192 116.3106 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3911 111.3439 58.1755 -DE/DX = 0.0 ! ! A14 A(3,4,12) 91.3725 109.4005 103.093 -DE/DX = 0.0 ! ! A15 A(3,4,13) 101.0817 108.3388 109.4141 -DE/DX = 0.0 ! ! A16 A(5,4,12) 118.8519 109.9767 121.8242 -DE/DX = 0.0 ! ! A17 A(5,4,13) 119.6431 109.9751 121.865 -DE/DX = 0.0 ! ! A18 A(12,4,13) 114.6869 107.7192 116.3106 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6872 100.0 124.811 -DE/DX = 0.0 ! ! A20 A(4,5,14) 117.4452 115.5082 119.6731 -DE/DX = 0.0 ! ! A21 A(6,5,14) 117.4556 144.4778 115.5082 -DE/DX = 0.0 ! ! A22 A(5,6,15) 118.8577 121.8242 109.9767 -DE/DX = 0.0 ! ! A23 A(5,6,16) 119.6339 121.865 109.9751 -DE/DX = 0.0 ! ! A24 A(15,6,16) 114.6761 116.3106 107.7192 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3863 63.3013 111.3439 -DE/DX = 0.0 ! ! A26 A(6,1,7) 91.3928 90.3405 109.4005 -DE/DX = 0.0 ! ! A27 A(6,1,8) 101.0949 118.0721 108.3388 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3848 63.6612 111.3439 -DE/DX = 0.0 ! ! A29 A(1,6,15) 91.394 89.881 109.4005 -DE/DX = 0.0 ! ! A30 A(1,6,16) 101.0957 118.2079 108.3388 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -34.4473 -1.0827 -6.7345 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 166.9402 -179.4908 174.2903 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 176.0224 179.1166 -125.2042 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 17.41 0.7085 55.8206 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7484 -114.699 -84.8241 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 34.4142 6.7345 1.0827 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) -176.0244 125.2042 -179.1166 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 93.8665 64.2762 94.1114 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -166.9709 -174.2903 -179.9818 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) -17.4095 -55.8206 -0.1811 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0054 -0.49 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) 120.1298 121.2786 119.527 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) -124.3766 -121.5489 -116.1075 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -120.1183 -122.2586 -119.527 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 0.0061 -0.49 0.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) 115.4997 116.6825 124.3655 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) 124.3884 120.5689 116.1075 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -115.4871 -117.6625 -124.3655 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 0.0065 -0.49 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7446 114.699 84.8241 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -93.8696 -64.2762 -94.1114 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -34.4201 -6.7345 -1.0827 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 166.9658 174.2903 179.9818 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 176.0176 -125.2042 179.1166 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 17.4034 55.8206 0.1811 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 34.4416 1.0827 6.7345 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -176.0284 -179.1166 125.2042 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -166.9463 179.4908 -174.2903 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -17.4164 -0.7085 -55.8206 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7404 71.202 114.699 -DE/DX = 0.0 ! ! D31 D(6,1,2,9) -93.8721 -107.2061 -64.2762 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0053 -0.3371 0.0 -DE/DX = 0.0 ! ! D33 D(2,1,6,15) -120.1304 -126.4535 -121.7686 -DE/DX = 0.0 ! ! D34 D(2,1,6,16) 124.3805 113.4235 121.0589 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) 120.1403 125.6262 121.7686 -DE/DX = 0.0 ! ! D36 D(7,1,6,15) 0.0046 -0.4902 0.0 -DE/DX = 0.0 ! ! D37 D(7,1,6,16) -115.4845 -120.6132 -117.1725 -DE/DX = 0.0 ! ! D38 D(8,1,6,5) -124.371 -114.0085 -121.0589 -DE/DX = 0.0 ! ! D39 D(8,1,6,15) 115.4934 119.8751 117.1725 -DE/DX = 0.0 ! ! D40 D(8,1,6,16) 0.0043 -0.2479 0.0 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7468 -70.8596 -114.699 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) 93.8653 107.5485 64.2762 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.422539 -0.932264 1.012056 2 6 0 -1.272257 -1.411829 1.608424 3 6 0 -0.093519 -1.553664 0.901960 4 6 0 -0.562621 -3.055466 -0.548417 5 6 0 -1.881683 -3.362656 -0.275767 6 6 0 -2.891677 -2.434121 -0.438615 7 1 0 -2.336276 -0.183046 0.247026 8 1 0 -3.336671 -0.895537 1.574544 9 1 0 -1.384506 -1.992381 2.507838 10 1 0 0.136708 -0.843252 0.129803 11 1 0 0.763459 -1.989402 1.380581 12 1 0 -0.343557 -2.381178 -1.355427 13 1 0 0.203780 -3.781030 -0.349561 14 1 0 -2.071885 -4.192442 0.382917 15 1 0 -2.816782 -1.721586 -1.239067 16 1 0 -3.896444 -2.687410 -0.156361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381588 0.000000 3 C 2.413005 1.381533 0.000000 4 C 3.225269 2.803050 2.139873 0.000000 5 C 2.803180 2.779803 2.803038 1.381531 0.000000 6 C 2.140119 2.803207 3.225218 2.413013 1.381588 7 H 1.074262 2.120247 2.708780 3.468340 3.254211 8 H 1.073955 2.128264 3.376912 4.107020 3.409886 9 H 2.106828 1.076376 2.106648 3.338614 3.142181 10 H 2.708512 2.120091 1.074205 2.417216 3.253580 11 H 3.376972 2.128296 1.073946 2.572161 3.409706 12 H 3.467923 3.253696 2.417249 1.074206 2.120093 13 H 4.106947 3.409619 2.572129 1.073944 2.128294 14 H 3.338792 3.142146 3.338636 2.106651 1.076377 15 H 2.417852 3.254183 3.468191 2.708778 2.120252 16 H 2.572573 3.409976 4.107026 3.376915 2.128258 6 7 8 9 10 6 C 0.000000 7 H 2.417832 0.000000 8 H 2.572561 1.808518 0.000000 9 H 3.338904 3.048086 2.425912 0.000000 10 H 3.467719 2.562276 3.762230 3.047891 0.000000 11 H 4.106978 3.762476 4.247968 2.425793 1.808570 12 H 2.708553 3.372028 4.444164 4.019895 2.191296 13 H 3.376973 4.444467 4.956111 3.726479 2.977385 14 H 2.106815 4.020402 3.726827 3.134972 4.019829 15 H 1.074262 2.192365 2.978095 4.020452 3.371702 16 H 1.073956 2.978034 2.553466 3.727044 4.443999 11 12 13 14 15 11 H 0.000000 12 H 2.977367 0.000000 13 H 2.552755 1.808572 0.000000 14 H 3.726647 3.047890 2.425786 0.000000 15 H 4.444368 2.562312 3.762489 3.048087 0.000000 16 H 4.956219 3.762253 4.247961 2.425894 1.808518 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070108 1.206490 0.178266 2 6 0 -1.389910 -0.000108 -0.413876 3 6 0 -1.069880 -1.206514 0.178407 4 6 0 1.069994 -1.206458 0.178313 5 6 0 1.389894 0.000021 -0.413886 6 6 0 1.070010 1.206554 0.178347 7 1 0 -1.096263 1.281324 1.249599 8 1 0 -1.276783 2.123878 -0.340449 9 1 0 -1.567517 -0.000313 -1.475498 10 1 0 -1.095524 -1.280953 1.249722 11 1 0 -1.276338 -2.124090 -0.340042 12 1 0 1.095772 -1.281009 1.249619 13 1 0 1.276417 -2.123970 -0.340260 14 1 0 1.567455 -0.000075 -1.475516 15 1 0 1.096102 1.281302 1.249687 16 1 0 1.276683 2.123991 -0.340283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342975 3.7584455 2.3798573 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16955 -11.16899 -11.16865 -11.16837 -11.15182 Alpha occ. eigenvalues -- -11.15092 -1.09233 -1.03904 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72507 -0.66469 -0.62737 -0.61204 Alpha occ. eigenvalues -- -0.56346 -0.54063 -0.52287 -0.50444 -0.48518 Alpha occ. eigenvalues -- -0.47661 -0.31349 -0.29211 Alpha virt. eigenvalues -- 0.14560 0.17066 0.26440 0.28742 0.30575 Alpha virt. eigenvalues -- 0.31834 0.34069 0.35699 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38922 0.42535 0.43025 0.48103 0.53549 Alpha virt. eigenvalues -- 0.59311 0.63301 0.84098 0.87184 0.96812 Alpha virt. eigenvalues -- 0.96902 0.98635 1.00487 1.01020 1.07032 Alpha virt. eigenvalues -- 1.08301 1.09471 1.12988 1.16172 1.18654 Alpha virt. eigenvalues -- 1.25684 1.25782 1.31733 1.32586 1.32647 Alpha virt. eigenvalues -- 1.36835 1.37299 1.37356 1.40828 1.41335 Alpha virt. eigenvalues -- 1.43862 1.46677 1.47393 1.61232 1.78578 Alpha virt. eigenvalues -- 1.84849 1.86649 1.97387 2.11047 2.63455 Alpha virt. eigenvalues -- 2.69543 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341914 0.439255 -0.105743 -0.019991 -0.032981 0.081226 2 C 0.439255 5.281857 0.439229 -0.032987 -0.085988 -0.032980 3 C -0.105743 0.439229 5.342170 0.081109 -0.032988 -0.019991 4 C -0.019991 -0.032987 0.081109 5.342178 0.439227 -0.105741 5 C -0.032981 -0.085988 -0.032988 0.439227 5.281854 0.439255 6 C 0.081226 -0.032980 -0.019991 -0.105741 0.439255 5.341913 7 H 0.395171 -0.054280 0.000907 0.000332 -0.000076 -0.016281 8 H 0.392443 -0.044223 0.003245 0.000120 0.000417 -0.009473 9 H -0.043446 0.407744 -0.043480 0.000473 -0.000293 0.000474 10 H 0.000912 -0.054298 0.395184 -0.016311 -0.000075 0.000333 11 H 0.003243 -0.044208 0.392451 -0.009486 0.000417 0.000120 12 H 0.000333 -0.000075 -0.016309 0.395184 -0.054297 0.000911 13 H 0.000120 0.000417 -0.009486 0.392451 -0.044209 0.003243 14 H 0.000474 -0.000292 0.000473 -0.043479 0.407745 -0.043449 15 H -0.016281 -0.000075 0.000332 0.000908 -0.054280 0.395170 16 H -0.009474 0.000417 0.000120 0.003245 -0.044223 0.392443 7 8 9 10 11 12 1 C 0.395171 0.392443 -0.043446 0.000912 0.003243 0.000333 2 C -0.054280 -0.044223 0.407744 -0.054298 -0.044208 -0.000075 3 C 0.000907 0.003245 -0.043480 0.395184 0.392451 -0.016309 4 C 0.000332 0.000120 0.000473 -0.016311 -0.009486 0.395184 5 C -0.000076 0.000417 -0.000293 -0.000075 0.000417 -0.054297 6 C -0.016281 -0.009473 0.000474 0.000333 0.000120 0.000911 7 H 0.477452 -0.023501 0.002372 0.001743 -0.000029 -0.000069 8 H -0.023501 0.468369 -0.002369 -0.000029 -0.000058 -0.000004 9 H 0.002372 -0.002369 0.469744 0.002374 -0.002367 -0.000006 10 H 0.001743 -0.000029 0.002374 0.477439 -0.023486 -0.001580 11 H -0.000029 -0.000058 -0.002367 -0.023486 0.468317 0.000227 12 H -0.000069 -0.000004 -0.000006 -0.001580 0.000227 0.477435 13 H -0.000004 -0.000001 -0.000007 0.000227 -0.000081 -0.023486 14 H -0.000006 -0.000007 0.000041 -0.000006 -0.000007 0.002374 15 H -0.001574 0.000226 -0.000006 -0.000069 -0.000004 0.001743 16 H 0.000226 -0.000081 -0.000007 -0.000004 -0.000001 -0.000029 13 14 15 16 1 C 0.000120 0.000474 -0.016281 -0.009474 2 C 0.000417 -0.000292 -0.000075 0.000417 3 C -0.009486 0.000473 0.000332 0.000120 4 C 0.392451 -0.043479 0.000908 0.003245 5 C -0.044209 0.407745 -0.054280 -0.044223 6 C 0.003243 -0.043449 0.395170 0.392443 7 H -0.000004 -0.000006 -0.001574 0.000226 8 H -0.000001 -0.000007 0.000226 -0.000081 9 H -0.000007 0.000041 -0.000006 -0.000007 10 H 0.000227 -0.000006 -0.000069 -0.000004 11 H -0.000081 -0.000007 -0.000004 -0.000001 12 H -0.023486 0.002374 0.001743 -0.000029 13 H 0.468316 -0.002367 -0.000029 -0.000059 14 H -0.002367 0.469745 0.002372 -0.002369 15 H -0.000029 0.002372 0.477455 -0.023501 16 H -0.000059 -0.002369 -0.023501 0.468369 Mulliken atomic charges: 1 1 C -0.427173 2 C -0.219511 3 C -0.427223 4 C -0.427231 5 C -0.219503 6 C -0.427173 7 H 0.217619 8 H 0.214927 9 H 0.208760 10 H 0.217648 11 H 0.214953 12 H 0.217650 13 H 0.214955 14 H 0.208760 15 H 0.217615 16 H 0.214927 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005373 2 C -0.010751 3 C 0.005378 4 C 0.005374 5 C -0.010743 6 C 0.005369 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 587.8579 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.1586 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8216 YY= -35.7140 ZZ= -36.1443 XY= -0.0002 XZ= 0.0001 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9283 YY= 3.1793 ZZ= 2.7490 XY= -0.0002 XZ= 0.0001 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0039 ZZZ= 1.4137 XYY= 0.0000 XXY= 0.0040 XXZ= -2.2548 XZZ= 0.0001 YZZ= 0.0001 YYZ= -1.4181 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2189 YYYY= -307.8199 ZZZZ= -89.1369 XXXY= -0.0011 XXXZ= 0.0010 YYYX= 0.0008 YYYZ= 0.0037 ZZZX= 0.0003 ZZZY= 0.0026 XXYY= -116.4755 XXZZ= -76.0032 YYZZ= -68.2397 XXYZ= 0.0039 YYXZ= 0.0002 ZZXY= -0.0008 N-N= 2.288195444739D+02 E-N=-9.959835711285D+02 KE= 2.312122121521D+02 1|1|UNPC-CH-LAPTOP-29|FTS|RHF|3-21G|C6H10|JW1707|15-Feb-2010|0||# opt= qst2 freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2.42 25390688,-0.9322643508,1.0120555882|C,-1.2722573466,-1.411828936,1.608 4243494|C,-0.093519423,-1.5536638302,0.9019595862|C,-0.5626205516,-3.0 554661201,-0.548416954|C,-1.8816825434,-3.362656464,-0.2757674114|C,-2 .8916768491,-2.4341206971,-0.4386148166|H,-2.3362755424,-0.1830457446, 0.2470263695|H,-3.3366707538,-0.8955371415,1.5745443149|H,-1.384505842 6,-1.9923806382,2.5078380123|H,0.1367077834,-0.843252205,0.1298025377| H,0.7634592932,-1.9894023377,1.3805809173|H,-0.343557381,-2.3811781054 ,-1.3554273923|H,0.2037801794,-3.7810297254,-0.3495605143|H,-2.0718850 414,-4.1924423519,0.3829169764|H,-2.816781874,-1.7215859991,-1.2390665 415|H,-3.8964444784,-2.6874100231,-0.1563611517||Version=IA32W-G09RevA .02|State=1-A|HF=-231.6028024|RMSD=8.206e-009|RMSF=3.803e-005|Dipole=0 .0090623,0.0413833,-0.0457888|Quadrupole=2.0316474,-1.1121823,-0.91946 51,-1.0724367,-0.9720818,-3.0651738|PG=C01 [X(C6H10)]||@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 2 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 15 11:06:41 2010. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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=4,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\jw1707\My Documents\Year3labs.3\chairboat\goodQST2.chk Charge = 0 Multiplicity = 1 C,0,-2.4225390688,-0.9322643508,1.0120555882 C,0,-1.2722573466,-1.411828936,1.6084243494 C,0,-0.093519423,-1.5536638302,0.9019595862 C,0,-0.5626205516,-3.0554661201,-0.548416954 C,0,-1.8816825434,-3.362656464,-0.2757674114 C,0,-2.8916768491,-2.4341206971,-0.4386148166 H,0,-2.3362755424,-0.1830457446,0.2470263695 H,0,-3.3366707538,-0.8955371415,1.5745443149 H,0,-1.3845058426,-1.9923806382,2.5078380123 H,0,0.1367077834,-0.843252205,0.1298025377 H,0,0.7634592932,-1.9894023377,1.3805809173 H,0,-0.343557381,-2.3811781054,-1.3554273923 H,0,0.2037801794,-3.7810297254,-0.3495605143 H,0,-2.0718850414,-4.1924423519,0.3829169764 H,0,-2.816781874,-1.7215859991,-1.2390665415 H,0,-3.8964444784,-2.6874100231,-0.1563611517 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.074 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0764 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3816 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0764 calculate D2E/DX2 analytically ! ! R14 R(6,15) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(6,16) 1.074 calculate D2E/DX2 analytically ! ! R16 R(1,6) 2.1401 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 118.8572 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.6346 calculate D2E/DX2 analytically ! ! A3 A(7,1,8) 114.6761 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6864 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 117.4569 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.4449 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 103.3917 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 118.8517 calculate D2E/DX2 analytically ! ! A9 A(2,3,11) 119.6431 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 91.3705 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 101.0838 calculate D2E/DX2 analytically ! ! A12 A(10,3,11) 114.6868 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 103.3911 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 91.3725 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 101.0817 calculate D2E/DX2 analytically ! ! A16 A(5,4,12) 118.8519 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 119.6431 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 114.6869 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.6872 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 117.4452 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 117.4556 calculate D2E/DX2 analytically ! ! A22 A(5,6,15) 118.8577 calculate D2E/DX2 analytically ! ! A23 A(5,6,16) 119.6339 calculate D2E/DX2 analytically ! ! A24 A(15,6,16) 114.6761 calculate D2E/DX2 analytically ! ! A25 A(2,1,6) 103.3863 calculate D2E/DX2 analytically ! ! A26 A(6,1,7) 91.3928 calculate D2E/DX2 analytically ! ! A27 A(6,1,8) 101.0949 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 103.3848 calculate D2E/DX2 analytically ! ! A29 A(1,6,15) 91.394 calculate D2E/DX2 analytically ! ! A30 A(1,6,16) 101.0957 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -34.4473 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,9) 166.9402 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 176.0224 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 17.41 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -64.7484 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,10) 34.4142 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,11) -176.0244 calculate D2E/DX2 analytically ! ! D8 D(9,2,3,4) 93.8665 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,10) -166.9709 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,11) -17.4095 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0054 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,12) 120.1298 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,13) -124.3766 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,5) -120.1183 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,12) 0.0061 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,13) 115.4997 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,5) 124.3884 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,12) -115.4871 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,13) 0.0065 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 64.7446 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,14) -93.8696 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,6) -34.4201 calculate D2E/DX2 analytically ! ! D23 D(12,4,5,14) 166.9658 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,6) 176.0176 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,14) 17.4034 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,15) 34.4416 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,16) -176.0284 calculate D2E/DX2 analytically ! ! D28 D(14,5,6,15) -166.9463 calculate D2E/DX2 analytically ! ! D29 D(14,5,6,16) -17.4164 calculate D2E/DX2 analytically ! ! D30 D(6,1,2,3) 64.7404 calculate D2E/DX2 analytically ! ! D31 D(6,1,2,9) -93.8721 calculate D2E/DX2 analytically ! ! D32 D(2,1,6,5) 0.0053 calculate D2E/DX2 analytically ! ! D33 D(2,1,6,15) -120.1304 calculate D2E/DX2 analytically ! ! D34 D(2,1,6,16) 124.3805 calculate D2E/DX2 analytically ! ! D35 D(7,1,6,5) 120.1403 calculate D2E/DX2 analytically ! ! D36 D(7,1,6,15) 0.0046 calculate D2E/DX2 analytically ! ! D37 D(7,1,6,16) -115.4845 calculate D2E/DX2 analytically ! ! D38 D(8,1,6,5) -124.371 calculate D2E/DX2 analytically ! ! D39 D(8,1,6,15) 115.4934 calculate D2E/DX2 analytically ! ! D40 D(8,1,6,16) 0.0043 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -64.7468 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,1) 93.8653 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 -2.422539 -0.932264 1.012056 2 6 0 -1.272257 -1.411829 1.608424 3 6 0 -0.093519 -1.553664 0.901960 4 6 0 -0.562621 -3.055466 -0.548417 5 6 0 -1.881683 -3.362656 -0.275767 6 6 0 -2.891677 -2.434121 -0.438615 7 1 0 -2.336276 -0.183046 0.247026 8 1 0 -3.336671 -0.895537 1.574544 9 1 0 -1.384506 -1.992381 2.507838 10 1 0 0.136708 -0.843252 0.129803 11 1 0 0.763459 -1.989402 1.380581 12 1 0 -0.343557 -2.381178 -1.355427 13 1 0 0.203780 -3.781030 -0.349561 14 1 0 -2.071885 -4.192442 0.382917 15 1 0 -2.816782 -1.721586 -1.239067 16 1 0 -3.896444 -2.687410 -0.156361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381588 0.000000 3 C 2.413005 1.381533 0.000000 4 C 3.225269 2.803050 2.139873 0.000000 5 C 2.803180 2.779803 2.803038 1.381531 0.000000 6 C 2.140119 2.803207 3.225218 2.413013 1.381588 7 H 1.074262 2.120247 2.708780 3.468340 3.254211 8 H 1.073955 2.128264 3.376912 4.107020 3.409886 9 H 2.106828 1.076376 2.106648 3.338614 3.142181 10 H 2.708512 2.120091 1.074205 2.417216 3.253580 11 H 3.376972 2.128296 1.073946 2.572161 3.409706 12 H 3.467923 3.253696 2.417249 1.074206 2.120093 13 H 4.106947 3.409619 2.572129 1.073944 2.128294 14 H 3.338792 3.142146 3.338636 2.106651 1.076377 15 H 2.417852 3.254183 3.468191 2.708778 2.120252 16 H 2.572573 3.409976 4.107026 3.376915 2.128258 6 7 8 9 10 6 C 0.000000 7 H 2.417832 0.000000 8 H 2.572561 1.808518 0.000000 9 H 3.338904 3.048086 2.425912 0.000000 10 H 3.467719 2.562276 3.762230 3.047891 0.000000 11 H 4.106978 3.762476 4.247968 2.425793 1.808570 12 H 2.708553 3.372028 4.444164 4.019895 2.191296 13 H 3.376973 4.444467 4.956111 3.726479 2.977385 14 H 2.106815 4.020402 3.726827 3.134972 4.019829 15 H 1.074262 2.192365 2.978095 4.020452 3.371702 16 H 1.073956 2.978034 2.553466 3.727044 4.443999 11 12 13 14 15 11 H 0.000000 12 H 2.977367 0.000000 13 H 2.552755 1.808572 0.000000 14 H 3.726647 3.047890 2.425786 0.000000 15 H 4.444368 2.562312 3.762489 3.048087 0.000000 16 H 4.956219 3.762253 4.247961 2.425894 1.808518 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.070108 1.206490 0.178266 2 6 0 -1.389910 -0.000108 -0.413876 3 6 0 -1.069880 -1.206514 0.178407 4 6 0 1.069994 -1.206458 0.178313 5 6 0 1.389894 0.000021 -0.413886 6 6 0 1.070010 1.206554 0.178347 7 1 0 -1.096263 1.281324 1.249599 8 1 0 -1.276783 2.123878 -0.340449 9 1 0 -1.567517 -0.000313 -1.475498 10 1 0 -1.095524 -1.280953 1.249722 11 1 0 -1.276338 -2.124090 -0.340042 12 1 0 1.095772 -1.281009 1.249619 13 1 0 1.276417 -2.123970 -0.340260 14 1 0 1.567455 -0.000075 -1.475516 15 1 0 1.096102 1.281302 1.249687 16 1 0 1.276683 2.123991 -0.340283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342975 3.7584455 2.3798573 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8195444739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: C:\Documents and Settings\jw1707\M y Documents\Year3labs.3\chairboat\goodQST2.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) 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=4687201. SCF Done: E(RHF) = -231.602802367 A.U. after 1 cycles Convg = 0.2666D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.56D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.93D-11 2.63D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.34D-13 3.05D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.45D-14 4.35D-08. Inverted reduced A of dimension 31 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-02 1.40D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 4.27D-03 2.13D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-05 1.50D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-07 9.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-09 7.43D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.58D-12 4.90D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.65D-14 2.66D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16955 -11.16899 -11.16865 -11.16837 -11.15182 Alpha occ. eigenvalues -- -11.15092 -1.09233 -1.03904 -0.94467 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72507 -0.66469 -0.62737 -0.61204 Alpha occ. eigenvalues -- -0.56346 -0.54063 -0.52287 -0.50444 -0.48518 Alpha occ. eigenvalues -- -0.47661 -0.31349 -0.29211 Alpha virt. eigenvalues -- 0.14560 0.17066 0.26440 0.28742 0.30575 Alpha virt. eigenvalues -- 0.31834 0.34069 0.35699 0.37639 0.38689 Alpha virt. eigenvalues -- 0.38922 0.42535 0.43025 0.48103 0.53549 Alpha virt. eigenvalues -- 0.59311 0.63301 0.84098 0.87184 0.96812 Alpha virt. eigenvalues -- 0.96902 0.98635 1.00487 1.01020 1.07032 Alpha virt. eigenvalues -- 1.08301 1.09471 1.12988 1.16172 1.18654 Alpha virt. eigenvalues -- 1.25684 1.25782 1.31733 1.32586 1.32647 Alpha virt. eigenvalues -- 1.36835 1.37299 1.37356 1.40828 1.41335 Alpha virt. eigenvalues -- 1.43862 1.46677 1.47393 1.61232 1.78578 Alpha virt. eigenvalues -- 1.84849 1.86649 1.97387 2.11047 2.63455 Alpha virt. eigenvalues -- 2.69543 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341914 0.439255 -0.105743 -0.019991 -0.032981 0.081226 2 C 0.439255 5.281857 0.439229 -0.032987 -0.085988 -0.032980 3 C -0.105743 0.439229 5.342170 0.081109 -0.032988 -0.019991 4 C -0.019991 -0.032987 0.081109 5.342178 0.439227 -0.105741 5 C -0.032981 -0.085988 -0.032988 0.439227 5.281854 0.439255 6 C 0.081226 -0.032980 -0.019991 -0.105741 0.439255 5.341913 7 H 0.395171 -0.054280 0.000907 0.000332 -0.000076 -0.016281 8 H 0.392443 -0.044223 0.003245 0.000120 0.000417 -0.009473 9 H -0.043446 0.407744 -0.043480 0.000473 -0.000293 0.000474 10 H 0.000912 -0.054298 0.395184 -0.016311 -0.000075 0.000333 11 H 0.003243 -0.044208 0.392451 -0.009486 0.000417 0.000120 12 H 0.000333 -0.000075 -0.016309 0.395184 -0.054297 0.000911 13 H 0.000120 0.000417 -0.009486 0.392451 -0.044209 0.003243 14 H 0.000474 -0.000292 0.000473 -0.043479 0.407745 -0.043449 15 H -0.016281 -0.000075 0.000332 0.000908 -0.054280 0.395170 16 H -0.009474 0.000417 0.000120 0.003245 -0.044223 0.392443 7 8 9 10 11 12 1 C 0.395171 0.392443 -0.043446 0.000912 0.003243 0.000333 2 C -0.054280 -0.044223 0.407744 -0.054298 -0.044208 -0.000075 3 C 0.000907 0.003245 -0.043480 0.395184 0.392451 -0.016309 4 C 0.000332 0.000120 0.000473 -0.016311 -0.009486 0.395184 5 C -0.000076 0.000417 -0.000293 -0.000075 0.000417 -0.054297 6 C -0.016281 -0.009473 0.000474 0.000333 0.000120 0.000911 7 H 0.477452 -0.023501 0.002372 0.001743 -0.000029 -0.000069 8 H -0.023501 0.468369 -0.002369 -0.000029 -0.000058 -0.000004 9 H 0.002372 -0.002369 0.469744 0.002374 -0.002367 -0.000006 10 H 0.001743 -0.000029 0.002374 0.477439 -0.023486 -0.001580 11 H -0.000029 -0.000058 -0.002367 -0.023486 0.468317 0.000227 12 H -0.000069 -0.000004 -0.000006 -0.001580 0.000227 0.477435 13 H -0.000004 -0.000001 -0.000007 0.000227 -0.000081 -0.023486 14 H -0.000006 -0.000007 0.000041 -0.000006 -0.000007 0.002374 15 H -0.001574 0.000226 -0.000006 -0.000069 -0.000004 0.001743 16 H 0.000226 -0.000081 -0.000007 -0.000004 -0.000001 -0.000029 13 14 15 16 1 C 0.000120 0.000474 -0.016281 -0.009474 2 C 0.000417 -0.000292 -0.000075 0.000417 3 C -0.009486 0.000473 0.000332 0.000120 4 C 0.392451 -0.043479 0.000908 0.003245 5 C -0.044209 0.407745 -0.054280 -0.044223 6 C 0.003243 -0.043449 0.395170 0.392443 7 H -0.000004 -0.000006 -0.001574 0.000226 8 H -0.000001 -0.000007 0.000226 -0.000081 9 H -0.000007 0.000041 -0.000006 -0.000007 10 H 0.000227 -0.000006 -0.000069 -0.000004 11 H -0.000081 -0.000007 -0.000004 -0.000001 12 H -0.023486 0.002374 0.001743 -0.000029 13 H 0.468316 -0.002367 -0.000029 -0.000059 14 H -0.002367 0.469745 0.002372 -0.002369 15 H -0.000029 0.002372 0.477455 -0.023501 16 H -0.000059 -0.002369 -0.023501 0.468369 Mulliken atomic charges: 1 1 C -0.427173 2 C -0.219511 3 C -0.427223 4 C -0.427231 5 C -0.219503 6 C -0.427173 7 H 0.217619 8 H 0.214927 9 H 0.208760 10 H 0.217648 11 H 0.214953 12 H 0.217650 13 H 0.214955 14 H 0.208760 15 H 0.217615 16 H 0.214927 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005373 2 C -0.010751 3 C 0.005378 4 C 0.005374 5 C -0.010743 6 C 0.005369 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064469 2 C -0.168938 3 C 0.064360 4 C 0.064330 5 C -0.168930 6 C 0.064483 7 H 0.003653 8 H 0.004901 9 H 0.022900 10 H 0.003697 11 H 0.004962 12 H 0.003700 13 H 0.004964 14 H 0.022898 15 H 0.003650 16 H 0.004902 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073023 2 C -0.146039 3 C 0.073018 4 C 0.072994 5 C -0.146032 6 C 0.073035 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.8579 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.1586 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8216 YY= -35.7140 ZZ= -36.1443 XY= -0.0002 XZ= 0.0001 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9283 YY= 3.1793 ZZ= 2.7490 XY= -0.0002 XZ= 0.0001 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0039 ZZZ= 1.4137 XYY= 0.0000 XXY= 0.0040 XXZ= -2.2548 XZZ= 0.0001 YZZ= 0.0001 YYZ= -1.4181 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.2189 YYYY= -307.8199 ZZZZ= -89.1369 XXXY= -0.0011 XXXZ= 0.0010 YYYX= 0.0008 YYYZ= 0.0037 ZZZX= 0.0003 ZZZY= 0.0026 XXYY= -116.4755 XXZZ= -76.0032 YYZZ= -68.2397 XXYZ= 0.0039 YYXZ= 0.0002 ZZXY= -0.0008 N-N= 2.288195444739D+02 E-N=-9.959835712145D+02 KE= 2.312122121827D+02 Exact polarizability: 63.755 -0.001 74.246 0.000 0.001 50.332 Approx polarizability: 59.566 -0.001 74.168 0.000 0.001 47.593 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 --- -840.1856 -0.0005 -0.0003 -0.0002 3.1983 6.8146 Low frequencies --- 9.2625 155.5057 381.8912 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2465467 1.1585000 0.3270796 Diagonal vibrational hyperpolarizability: -0.0015130 -0.0075689 -0.5334795 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 -- -840.1856 155.5056 381.8912 Red. masses -- 8.4502 2.2248 5.3852 Frc consts -- 3.5145 0.0317 0.4627 IR Inten -- 1.6213 0.0000 0.0602 Raman Activ -- 27.0146 0.1945 42.0503 Depolar (P) -- 0.7500 0.7500 0.1870 Depolar (U) -- 0.8571 0.8571 0.3150 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 0.03 0.01 -0.04 0.16 0.28 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 0.28 0.01 0.00 4 6 0.40 0.06 -0.03 -0.01 0.04 0.16 -0.28 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 -0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 0.03 0.01 0.04 -0.16 -0.28 -0.01 0.00 7 1 -0.27 0.06 0.03 0.12 -0.22 0.17 0.08 0.00 0.00 8 1 0.02 -0.01 0.03 -0.05 0.04 0.33 0.28 -0.02 -0.01 9 1 0.00 -0.05 0.00 0.00 0.19 0.00 0.36 0.00 -0.03 10 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 0.08 0.00 0.00 11 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 0.28 0.02 -0.01 12 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 -0.08 0.00 0.00 13 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 -0.28 0.02 -0.01 14 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.36 0.00 -0.03 15 1 0.27 0.06 0.03 0.12 0.22 -0.17 -0.08 0.00 0.00 16 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.2183 442.0114 459.3835 Red. masses -- 4.5467 2.1408 2.1545 Frc consts -- 0.4184 0.2464 0.2679 IR Inten -- 0.0000 12.2378 0.0034 Raman Activ -- 21.0817 18.1624 1.7760 Depolar (P) -- 0.7500 0.7500 0.1177 Depolar (U) -- 0.8571 0.8571 0.2106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.05 0.05 2 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 3 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 4 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 5 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 6 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 7 1 -0.22 0.16 0.04 -0.24 -0.06 0.09 -0.18 -0.21 0.06 8 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.14 9 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 10 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.18 0.21 0.06 11 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.14 12 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.20 0.06 13 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.14 14 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 15 1 -0.22 -0.16 -0.04 -0.24 0.06 -0.09 0.18 -0.20 0.06 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.14 7 8 9 A A A Frequencies -- 459.7501 494.2812 858.3853 Red. masses -- 1.7178 1.8148 1.4369 Frc consts -- 0.2139 0.2612 0.6238 IR Inten -- 2.7440 0.0420 0.1289 Raman Activ -- 0.6565 8.2315 5.1425 Depolar (P) -- 0.7500 0.1986 0.7300 Depolar (U) -- 0.8571 0.3313 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.03 0.05 -0.08 0.02 0.00 0.03 -0.02 2 6 0.03 0.00 0.12 -0.10 0.00 -0.08 0.13 0.00 0.00 3 6 -0.02 -0.09 -0.03 0.05 0.08 0.02 0.00 -0.04 -0.01 4 6 -0.02 0.09 0.03 -0.05 0.08 0.02 0.00 -0.04 -0.01 5 6 0.03 0.00 -0.12 0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 -0.02 -0.09 0.03 -0.05 -0.08 0.02 0.00 0.03 -0.02 7 1 -0.09 0.36 -0.05 0.12 -0.32 0.04 0.22 -0.08 -0.01 8 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 -0.38 0.03 0.13 9 1 0.13 0.00 0.10 -0.32 0.00 -0.04 -0.23 0.00 0.07 10 1 -0.09 -0.36 -0.05 0.12 0.32 0.04 0.21 0.08 0.00 11 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 -0.38 -0.03 0.12 12 1 -0.09 0.36 0.05 -0.12 0.32 0.04 -0.21 0.08 0.00 13 1 0.03 -0.04 0.28 0.01 -0.03 0.25 0.38 -0.03 0.12 14 1 0.13 0.00 -0.10 0.32 0.00 -0.04 0.23 0.00 0.07 15 1 -0.09 -0.36 0.05 -0.12 -0.32 0.04 -0.22 -0.08 -0.01 16 1 0.03 0.04 0.28 0.01 0.03 0.25 0.38 0.03 0.13 10 11 12 A A A Frequencies -- 865.4091 871.9995 886.0185 Red. masses -- 1.2605 1.4579 1.0883 Frc consts -- 0.5562 0.6531 0.5034 IR Inten -- 15.9700 71.8465 7.3544 Raman Activ -- 1.1364 6.2418 0.6195 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 4 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 7 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.02 8 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 9 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 10 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.19 -0.18 0.02 11 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 12 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 0.19 -0.18 0.02 13 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 14 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 15 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.02 16 1 0.29 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 13 14 15 A A A Frequencies -- 981.2176 1085.1887 1105.6321 Red. masses -- 1.2296 1.0423 1.8304 Frc consts -- 0.6975 0.7232 1.3183 IR Inten -- 0.0000 0.0000 2.6448 Raman Activ -- 0.7788 3.8340 7.1919 Depolar (P) -- 0.7500 0.7500 0.0475 Depolar (U) -- 0.8571 0.8571 0.0906 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 -0.04 -0.11 0.01 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.11 0.00 0.02 3 6 0.00 -0.03 -0.07 0.01 0.01 0.02 -0.04 0.11 0.01 4 6 0.00 0.03 0.07 0.01 -0.01 -0.02 0.04 0.11 0.01 5 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.11 0.00 0.02 6 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 0.04 -0.11 0.01 7 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 0.09 0.07 -0.01 8 1 0.27 -0.11 -0.19 0.25 0.15 0.14 0.18 -0.20 -0.23 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 -0.41 0.00 0.11 10 1 0.27 0.20 -0.04 0.24 -0.26 0.01 0.09 -0.07 -0.01 11 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 0.18 0.20 -0.23 12 1 0.27 -0.20 0.04 0.24 0.26 -0.01 -0.09 -0.07 -0.01 13 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 -0.18 0.20 -0.23 14 1 0.00 -0.14 0.00 0.00 0.19 0.00 0.41 0.00 0.11 15 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 -0.09 0.07 -0.01 16 1 0.27 0.11 0.19 0.25 -0.15 -0.14 -0.18 -0.20 -0.23 16 17 18 A A A Frequencies -- 1119.2655 1130.9333 1160.6585 Red. masses -- 1.0766 1.9148 1.2602 Frc consts -- 0.7947 1.4429 1.0002 IR Inten -- 0.2035 26.3700 0.1560 Raman Activ -- 0.0001 0.1127 19.3284 Depolar (P) -- 0.6962 0.7500 0.3203 Depolar (U) -- 0.8209 0.8571 0.4852 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 3 6 -0.01 -0.02 -0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 4 6 0.01 -0.02 -0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 6 6 -0.01 -0.02 0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 7 1 0.25 0.25 0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 8 1 -0.19 -0.17 -0.15 0.05 0.32 0.27 0.36 0.20 0.10 9 1 0.00 0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 10 1 -0.25 0.25 -0.01 0.17 0.08 0.01 0.24 0.03 0.01 11 1 0.19 -0.17 0.15 0.05 -0.32 0.27 0.36 -0.20 0.10 12 1 0.25 0.25 -0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 13 1 -0.19 -0.17 0.15 0.05 0.32 -0.27 -0.36 -0.20 0.10 14 1 0.00 0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 15 1 -0.25 0.25 0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 16 1 0.19 -0.17 -0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 19 20 21 A A A Frequencies -- 1162.5197 1188.1649 1198.1723 Red. masses -- 1.2212 1.2177 1.2364 Frc consts -- 0.9724 1.0128 1.0458 IR Inten -- 31.5707 0.0000 0.0000 Raman Activ -- 2.9761 5.3617 6.9412 Depolar (P) -- 0.7500 0.1493 0.7500 Depolar (U) -- 0.8571 0.2599 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 -0.02 -0.04 -0.02 -0.07 -0.01 0.00 2 6 0.06 0.00 -0.04 -0.03 0.00 0.05 0.00 -0.01 0.00 3 6 -0.03 -0.02 0.03 -0.02 0.04 -0.02 0.07 -0.01 0.00 4 6 -0.03 0.02 -0.03 0.02 0.04 -0.02 0.07 0.01 0.00 5 6 0.06 0.00 0.04 0.03 0.00 0.05 0.00 0.01 0.00 6 6 -0.03 -0.02 -0.03 0.02 -0.04 -0.02 -0.07 0.01 0.00 7 1 -0.09 0.02 0.03 0.38 -0.02 -0.03 0.36 0.02 0.00 8 1 0.35 0.07 -0.02 -0.03 -0.05 -0.02 0.33 0.05 -0.04 9 1 -0.46 0.00 0.05 0.44 0.00 -0.03 0.00 -0.02 0.00 10 1 -0.09 -0.02 0.03 0.38 0.02 -0.03 -0.36 0.02 0.00 11 1 0.35 -0.07 -0.02 -0.03 0.05 -0.02 -0.33 0.05 0.04 12 1 -0.09 0.02 -0.03 -0.38 0.02 -0.03 -0.36 -0.02 0.00 13 1 0.35 0.07 0.02 0.03 0.05 -0.02 -0.33 -0.05 -0.04 14 1 -0.46 0.00 -0.05 -0.44 0.00 -0.03 0.00 0.02 0.00 15 1 -0.09 -0.02 -0.03 -0.38 -0.02 -0.03 0.36 -0.02 0.00 16 1 0.35 -0.07 0.02 0.03 -0.05 -0.02 0.33 -0.05 0.04 22 23 24 A A A Frequencies -- 1218.4645 1396.3513 1402.9475 Red. masses -- 1.2703 1.4494 2.0928 Frc consts -- 1.1112 1.6650 2.4269 IR Inten -- 20.4003 3.5570 2.1060 Raman Activ -- 3.2425 7.0345 2.6190 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 -0.05 0.03 0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 0.03 -0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 0.05 0.03 0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 -0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 0.03 -0.02 -0.09 7 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 0.06 0.41 0.07 8 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 -0.15 -0.07 -0.04 9 1 -0.15 0.00 0.02 0.00 0.50 0.00 -0.04 0.00 -0.18 10 1 -0.45 0.06 0.01 0.23 -0.19 0.05 0.06 -0.41 0.07 11 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 -0.15 0.07 -0.04 12 1 -0.45 -0.06 -0.01 -0.23 -0.19 0.05 0.06 0.41 -0.07 13 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 -0.15 -0.07 0.04 14 1 -0.15 0.00 -0.02 0.00 0.50 0.00 -0.04 0.00 0.18 15 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 0.06 -0.41 -0.07 16 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 -0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.5382 1423.4156 1582.9260 Red. masses -- 1.8753 1.3476 1.3356 Frc consts -- 2.2202 1.6087 1.9717 IR Inten -- 0.1043 0.0000 10.4097 Raman Activ -- 9.9227 8.8747 0.0158 Depolar (P) -- 0.0499 0.7500 0.7500 Depolar (U) -- 0.0951 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 2 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 4 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 5 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 7 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 8 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 9 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 10 1 -0.20 0.39 -0.06 0.02 -0.20 0.05 -0.01 -0.15 -0.03 11 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 12 1 0.20 0.39 -0.06 0.02 0.20 -0.05 0.01 -0.15 -0.03 13 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 14 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 15 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 16 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7201 1671.3885 1686.9356 Red. masses -- 1.1986 1.2687 1.5042 Frc consts -- 1.8073 2.0881 2.5220 IR Inten -- 0.0000 0.5791 0.0782 Raman Activ -- 9.3536 3.5437 23.4067 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 -0.01 -0.06 -0.04 -0.02 0.07 0.02 2 6 0.00 0.08 0.00 0.02 0.00 0.03 0.00 -0.10 0.00 3 6 0.00 0.01 -0.03 -0.01 0.06 -0.04 0.02 0.08 -0.03 4 6 0.00 -0.01 0.03 -0.01 -0.06 0.04 -0.02 0.08 -0.03 5 6 0.00 -0.08 0.00 0.02 0.00 -0.03 0.00 -0.10 0.00 6 6 0.00 -0.01 -0.03 -0.01 0.06 0.04 0.02 0.07 0.02 7 1 0.05 -0.26 0.04 -0.04 0.32 -0.06 0.09 -0.32 0.05 8 1 -0.03 -0.19 -0.30 0.03 0.16 0.33 0.06 -0.07 -0.25 9 1 0.00 -0.29 0.00 0.00 0.00 0.04 0.00 0.24 0.00 10 1 -0.05 -0.26 -0.04 -0.04 -0.32 -0.06 -0.10 -0.36 -0.06 11 1 0.03 -0.19 0.30 0.03 -0.16 0.33 -0.06 -0.09 0.29 12 1 -0.05 0.26 0.04 -0.04 0.32 0.06 0.10 -0.36 -0.06 13 1 0.03 0.19 -0.30 0.03 0.16 -0.33 0.06 -0.09 0.29 14 1 0.00 0.29 0.00 0.00 0.00 -0.04 0.00 0.24 0.00 15 1 0.05 0.26 -0.04 -0.04 -0.32 0.06 -0.09 -0.32 0.05 16 1 -0.03 0.19 0.30 0.03 -0.16 -0.33 -0.06 -0.07 -0.25 31 32 33 A A A Frequencies -- 1687.1208 1747.2251 3301.9684 Red. masses -- 1.2403 2.8488 1.0708 Frc consts -- 2.0801 5.1240 6.8789 IR Inten -- 8.4528 0.0000 0.3857 Raman Activ -- 10.5753 22.1695 20.6455 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.04 0.02 0.12 0.03 0.00 -0.02 -0.01 2 6 -0.02 0.00 -0.03 0.00 -0.22 0.00 -0.01 0.00 -0.04 3 6 0.01 -0.05 0.04 -0.02 0.12 -0.03 0.00 0.02 0.00 4 6 -0.01 -0.05 0.04 -0.02 -0.12 0.03 0.00 -0.02 0.00 5 6 0.02 0.00 -0.03 0.00 0.22 0.00 -0.01 0.00 0.04 6 6 0.00 0.06 0.04 0.02 -0.12 -0.03 0.00 0.02 0.01 7 1 0.07 -0.34 0.06 0.02 -0.30 0.08 0.00 0.01 0.22 8 1 -0.01 -0.16 -0.34 0.01 0.00 -0.20 -0.05 0.24 -0.14 9 1 0.00 0.01 -0.04 0.00 0.38 0.00 0.09 0.00 0.53 10 1 0.06 0.30 0.06 -0.01 -0.30 -0.07 0.00 -0.01 0.15 11 1 -0.02 0.15 -0.32 -0.01 0.00 0.20 -0.04 -0.19 -0.11 12 1 -0.06 0.30 0.06 -0.01 0.30 0.08 0.00 0.01 -0.15 13 1 0.02 0.15 -0.32 -0.01 0.00 -0.20 -0.04 0.19 0.11 14 1 0.00 0.01 -0.04 0.00 -0.38 0.00 0.09 0.00 -0.53 15 1 -0.07 -0.34 0.06 0.02 0.30 -0.07 0.00 -0.01 -0.22 16 1 0.01 -0.16 -0.34 0.01 0.00 0.20 -0.05 -0.24 0.14 34 35 36 A A A Frequencies -- 3302.8743 3307.2611 3308.9831 Red. masses -- 1.0591 1.0816 1.0753 Frc consts -- 6.8072 6.9701 6.9369 IR Inten -- 0.0346 27.4152 31.0829 Raman Activ -- 27.0428 77.6224 2.1965 Depolar (P) -- 0.7500 0.7018 0.7500 Depolar (U) -- 0.8571 0.8248 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 3 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 4 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 6 6 0.00 0.02 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 7 1 0.00 0.02 0.38 0.00 0.00 0.06 0.00 -0.02 -0.34 8 1 -0.05 0.24 -0.15 -0.03 0.15 -0.09 0.03 -0.16 0.10 9 1 -0.01 0.00 -0.06 0.11 0.00 0.64 0.07 0.00 0.41 10 1 0.00 0.02 -0.40 0.00 0.00 0.06 0.00 0.02 -0.36 11 1 0.06 0.28 0.17 -0.03 -0.15 -0.09 0.03 0.18 0.10 12 1 0.00 -0.02 0.40 0.00 0.00 0.06 0.00 -0.02 0.36 13 1 0.06 -0.28 -0.17 0.03 -0.15 -0.09 0.03 -0.18 -0.10 14 1 -0.01 0.00 0.06 -0.11 0.00 0.64 0.07 0.00 -0.41 15 1 0.00 -0.02 -0.38 0.00 0.00 0.06 0.00 0.02 0.34 16 1 -0.05 -0.24 0.15 0.03 0.15 -0.09 0.03 0.16 -0.10 37 38 39 A A A Frequencies -- 3317.4861 3324.6283 3379.7187 Red. masses -- 1.0557 1.0644 1.1151 Frc consts -- 6.8455 6.9318 7.5043 IR Inten -- 30.9891 1.0986 0.0028 Raman Activ -- 0.4682 361.9557 23.4899 Depolar (P) -- 0.4182 0.0784 0.7500 Depolar (U) -- 0.5898 0.1454 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 0.01 0.03 -0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 6 6 0.01 0.03 0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 0.00 -0.02 -0.37 0.00 -0.02 -0.35 0.00 -0.03 -0.31 8 1 0.06 -0.29 0.17 0.05 -0.26 0.15 -0.07 0.35 -0.19 9 1 0.00 0.00 0.01 0.04 0.00 0.22 0.00 0.00 -0.01 10 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 -0.02 0.29 11 1 -0.06 -0.28 -0.17 0.06 0.27 0.16 0.07 0.33 0.18 12 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 0.02 -0.29 13 1 0.06 -0.28 -0.17 -0.06 0.27 0.16 0.07 -0.33 -0.18 14 1 0.00 0.00 0.01 -0.04 0.00 0.22 0.00 0.00 0.01 15 1 0.00 -0.02 -0.37 0.00 -0.02 -0.35 0.00 0.03 0.31 16 1 -0.06 -0.29 0.17 -0.05 -0.26 0.15 -0.07 -0.35 0.19 40 41 42 A A A Frequencies -- 3383.8280 3396.7864 3403.6229 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5209 7.5729 7.6028 IR Inten -- 1.5620 12.5031 40.1297 Raman Activ -- 36.0716 92.0617 97.5751 Depolar (P) -- 0.7500 0.7498 0.6054 Depolar (U) -- 0.8571 0.8570 0.7542 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.04 -0.01 0.02 -0.04 0.00 -0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.01 0.03 0.04 0.01 0.02 0.04 0.00 0.02 0.04 4 6 0.01 -0.03 -0.04 -0.01 0.02 0.04 0.00 0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.03 -0.04 0.01 0.02 -0.04 0.00 -0.02 0.04 7 1 0.00 -0.03 -0.29 0.00 0.03 0.35 0.00 -0.03 -0.33 8 1 -0.07 0.32 -0.18 0.07 -0.32 0.18 -0.06 0.29 -0.16 9 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 0.00 0.03 -0.31 0.00 0.03 -0.33 0.00 0.03 -0.35 11 1 -0.07 -0.34 -0.19 -0.07 -0.30 -0.17 -0.07 -0.31 -0.17 12 1 0.00 -0.03 0.31 0.00 0.03 -0.33 0.00 0.03 -0.35 13 1 -0.07 0.34 0.19 0.07 -0.30 -0.17 0.07 -0.31 -0.17 14 1 -0.03 0.00 0.15 0.00 0.00 0.00 0.02 0.00 -0.13 15 1 0.00 0.03 0.29 0.00 0.03 0.35 0.00 -0.03 -0.33 16 1 -0.07 -0.32 0.18 -0.07 -0.32 0.18 0.06 0.29 -0.16 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 398.02002 480.18288 758.34010 X 1.00000 -0.00001 0.00000 Y 0.00001 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21761 0.18038 0.11421 Rotational constants (GHZ): 4.53430 3.75845 2.37986 1 imaginary frequencies ignored. Zero-point vibrational energy 398732.1 (Joules/Mol) 95.29925 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.74 549.46 568.63 635.96 660.95 (Kelvin) 661.48 711.16 1235.02 1245.13 1254.61 1274.78 1411.75 1561.34 1590.76 1610.37 1627.16 1669.93 1672.60 1709.50 1723.90 1753.10 2009.04 2018.53 2039.52 2047.97 2277.47 2301.64 2404.75 2427.12 2427.39 2513.86 4750.79 4752.09 4758.41 4760.88 4773.12 4783.39 4862.66 4868.57 4887.21 4897.05 Zero-point correction= 0.151869 (Hartree/Particle) Thermal correction to Energy= 0.157498 Thermal correction to Enthalpy= 0.158442 Thermal correction to Gibbs Free Energy= 0.123024 Sum of electronic and zero-point Energies= -231.450933 Sum of electronic and thermal Energies= -231.445305 Sum of electronic and thermal Enthalpies= -231.444361 Sum of electronic and thermal Free Energies= -231.479778 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.831 21.561 74.542 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.475 Vibrational 97.054 15.599 8.938 Vibration 1 0.620 1.897 2.604 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.258701D-56 -56.587201 -130.296846 Total V=0 0.185162D+14 13.267552 30.549668 Vib (Bot) 0.649482D-69 -69.187433 -159.309951 Vib (Bot) 1 0.130183D+01 0.114553 0.263768 Vib (Bot) 2 0.472821D+00 -0.325303 -0.749038 Vib (Bot) 3 0.452555D+00 -0.344329 -0.792846 Vib (Bot) 4 0.390474D+00 -0.408408 -0.940393 Vib (Bot) 5 0.370442D+00 -0.431280 -0.993059 Vib (Bot) 6 0.370034D+00 -0.431758 -0.994160 Vib (Bot) 7 0.334193D+00 -0.476002 -1.096036 Vib (V=0) 0.464859D+01 0.667321 1.536563 Vib (V=0) 1 0.189454D+01 0.277505 0.638978 Vib (V=0) 2 0.118816D+01 0.074874 0.172403 Vib (V=0) 3 0.117439D+01 0.069813 0.160751 Vib (V=0) 4 0.113441D+01 0.054768 0.126109 Vib (V=0) 5 0.112228D+01 0.050100 0.115358 Vib (V=0) 6 0.112203D+01 0.050006 0.115142 Vib (V=0) 7 0.110140D+01 0.041946 0.096584 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136281D+06 5.134434 11.822472 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088386 -0.000041971 0.000046490 2 6 -0.000000306 0.000036701 -0.000082431 3 6 -0.000093903 0.000006887 0.000047378 4 6 -0.000098850 -0.000014009 0.000028372 5 6 0.000009210 0.000078171 -0.000041647 6 6 0.000080262 -0.000076703 0.000017023 7 1 0.000017104 -0.000017512 0.000001577 8 1 0.000005706 -0.000024772 -0.000010614 9 1 -0.000018283 0.000004511 -0.000008633 10 1 0.000013879 0.000037857 0.000001128 11 1 -0.000014813 -0.000005163 -0.000000923 12 1 0.000001076 -0.000003034 -0.000036761 13 1 -0.000012287 0.000002539 0.000005742 14 1 -0.000014128 0.000013695 -0.000000107 15 1 0.000020636 -0.000007792 0.000009966 16 1 0.000016312 0.000010595 0.000023441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098850 RMS 0.000038030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000147986 RMS 0.000029601 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. Eigenvalues --- -0.07808 0.00294 0.00916 0.01562 0.01653 Eigenvalues --- 0.01701 0.03078 0.03117 0.03761 0.03992 Eigenvalues --- 0.04922 0.04995 0.05486 0.05885 0.06443 Eigenvalues --- 0.06456 0.06621 0.06645 0.06913 0.07536 Eigenvalues --- 0.08516 0.08742 0.10156 0.13075 0.13195 Eigenvalues --- 0.14244 0.16299 0.22095 0.38537 0.38610 Eigenvalues --- 0.38962 0.39089 0.39276 0.39609 0.39765 Eigenvalues --- 0.39801 0.39880 0.40185 0.40262 0.47991 Eigenvalues --- 0.48474 0.577391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R6 R1 R12 R4 1 0.55531 -0.55509 -0.15008 -0.15008 0.15004 R9 D23 D2 D9 D28 1 0.15004 -0.11746 0.11746 0.11745 -0.11744 Angle between quadratic step and forces= 57.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026427 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61082 -0.00015 0.00000 -0.00027 -0.00027 2.61055 R2 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R3 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 R4 2.61072 -0.00010 0.00000 -0.00017 -0.00017 2.61055 R5 2.03406 -0.00001 0.00000 -0.00001 -0.00001 2.03404 R6 4.04377 0.00003 0.00000 0.00021 0.00021 4.04398 R7 2.02995 0.00003 0.00000 0.00008 0.00008 2.03003 R8 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R9 2.61072 -0.00010 0.00000 -0.00016 -0.00016 2.61055 R10 2.02996 0.00003 0.00000 0.00008 0.00008 2.03003 R11 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R12 2.61082 -0.00015 0.00000 -0.00027 -0.00027 2.61055 R13 2.03406 -0.00001 0.00000 -0.00001 -0.00001 2.03404 R14 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R15 2.02948 -0.00001 0.00000 -0.00004 -0.00004 2.02944 R16 4.04424 -0.00003 0.00000 -0.00026 -0.00026 4.04398 A1 2.07445 -0.00001 0.00000 -0.00006 -0.00006 2.07439 A2 2.08802 0.00000 0.00000 0.00008 0.00008 2.08810 A3 2.00148 0.00001 0.00000 0.00018 0.00018 2.00165 A4 2.12383 -0.00002 0.00000 -0.00004 -0.00004 2.12379 A5 2.05001 -0.00001 0.00000 -0.00012 -0.00012 2.04989 A6 2.04980 0.00003 0.00000 0.00009 0.00009 2.04989 A7 1.80453 -0.00001 0.00000 -0.00011 -0.00011 1.80442 A8 2.07435 0.00000 0.00000 0.00003 0.00003 2.07439 A9 2.08817 0.00000 0.00000 -0.00007 -0.00007 2.08810 A10 1.59472 0.00002 0.00000 0.00041 0.00041 1.59512 A11 1.76424 0.00000 0.00000 -0.00018 -0.00018 1.76406 A12 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A13 1.80451 0.00000 0.00000 -0.00010 -0.00010 1.80442 A14 1.59475 0.00002 0.00000 0.00037 0.00037 1.59512 A15 1.76421 0.00000 0.00000 -0.00015 -0.00015 1.76406 A16 2.07436 0.00000 0.00000 0.00003 0.00003 2.07439 A17 2.08817 -0.00001 0.00000 -0.00007 -0.00007 2.08810 A18 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A19 2.12384 -0.00002 0.00000 -0.00005 -0.00005 2.12379 A20 2.04981 0.00003 0.00000 0.00009 0.00009 2.04989 A21 2.04999 -0.00001 0.00000 -0.00009 -0.00009 2.04989 A22 2.07446 -0.00001 0.00000 -0.00007 -0.00007 2.07439 A23 2.08801 0.00001 0.00000 0.00009 0.00009 2.08810 A24 2.00148 0.00001 0.00000 0.00018 0.00018 2.00165 A25 1.80443 0.00001 0.00000 -0.00001 -0.00001 1.80442 A26 1.59511 0.00000 0.00000 0.00002 0.00002 1.59512 A27 1.76444 -0.00002 0.00000 -0.00038 -0.00038 1.76406 A28 1.80441 0.00001 0.00000 0.00001 0.00001 1.80442 A29 1.59513 0.00000 0.00000 0.00000 0.00000 1.59512 A30 1.76445 -0.00003 0.00000 -0.00039 -0.00039 1.76406 D1 -0.60122 0.00001 0.00000 0.00022 0.00022 -0.60100 D2 2.91366 0.00001 0.00000 0.00038 0.00038 2.91404 D3 3.07217 -0.00001 0.00000 -0.00023 -0.00023 3.07194 D4 0.30386 -0.00001 0.00000 -0.00007 -0.00007 0.30379 D5 -1.13007 0.00000 0.00000 -0.00008 -0.00008 -1.13015 D6 0.60064 0.00002 0.00000 0.00036 0.00036 0.60100 D7 -3.07221 0.00001 0.00000 0.00026 0.00026 -3.07194 D8 1.63828 -0.00001 0.00000 -0.00027 -0.00027 1.63801 D9 -2.91419 0.00001 0.00000 0.00016 0.00016 -2.91404 D10 -0.30385 0.00000 0.00000 0.00006 0.00006 -0.30379 D11 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D12 2.09666 0.00000 0.00000 0.00003 0.00003 2.09669 D13 -2.17078 0.00001 0.00000 0.00008 0.00008 -2.17070 D14 -2.09646 0.00000 0.00000 -0.00023 -0.00023 -2.09669 D15 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D16 2.01585 0.00001 0.00000 -0.00005 -0.00005 2.01580 D17 2.17099 -0.00001 0.00000 -0.00029 -0.00029 2.17070 D18 -2.01563 -0.00001 0.00000 -0.00017 -0.00017 -2.01580 D19 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D20 1.13001 0.00000 0.00000 0.00014 0.00014 1.13015 D21 -1.63833 0.00001 0.00000 0.00033 0.00033 -1.63801 D22 -0.60074 -0.00002 0.00000 -0.00025 -0.00025 -0.60100 D23 2.91410 -0.00001 0.00000 -0.00007 -0.00007 2.91404 D24 3.07209 -0.00001 0.00000 -0.00014 -0.00014 3.07194 D25 0.30375 0.00000 0.00000 0.00004 0.00004 0.30379 D26 0.60112 -0.00001 0.00000 -0.00012 -0.00012 0.60100 D27 -3.07228 0.00001 0.00000 0.00033 0.00033 -3.07194 D28 -2.91376 -0.00001 0.00000 -0.00027 -0.00027 -2.91404 D29 -0.30397 0.00001 0.00000 0.00018 0.00018 -0.30379 D30 1.12993 0.00001 0.00000 0.00022 0.00022 1.13015 D31 -1.63838 0.00001 0.00000 0.00037 0.00037 -1.63801 D32 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D33 -2.09667 0.00001 0.00000 -0.00002 -0.00002 -2.09669 D34 2.17085 0.00000 0.00000 -0.00015 -0.00015 2.17070 D35 2.09684 -0.00001 0.00000 -0.00016 -0.00016 2.09669 D36 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D37 -2.01558 -0.00001 0.00000 -0.00021 -0.00021 -2.01580 D38 -2.17068 0.00000 0.00000 -0.00002 -0.00002 -2.17070 D39 2.01574 0.00001 0.00000 0.00006 0.00006 2.01580 D40 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D41 -1.13004 -0.00001 0.00000 -0.00010 -0.00010 -1.13015 D42 1.63826 -0.00001 0.00000 -0.00025 -0.00025 1.63801 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000898 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-1.236841D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3816 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,8) 1.074 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3815 -DE/DX = -0.0001 ! ! R5 R(2,9) 1.0764 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1399 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0742 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0739 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3815 -DE/DX = -0.0001 ! ! R10 R(4,12) 1.0742 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0739 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3816 -DE/DX = -0.0001 ! ! R13 R(5,14) 1.0764 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0743 -DE/DX = 0.0 ! ! R15 R(6,16) 1.074 -DE/DX = 0.0 ! ! R16 R(1,6) 2.1401 -DE/DX = 0.0 ! ! A1 A(2,1,7) 118.8572 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.6346 -DE/DX = 0.0 ! ! A3 A(7,1,8) 114.6761 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6864 -DE/DX = 0.0 ! ! A5 A(1,2,9) 117.4569 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.4449 -DE/DX = 0.0 ! ! A7 A(2,3,4) 103.3917 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.8517 -DE/DX = 0.0 ! ! A9 A(2,3,11) 119.6431 -DE/DX = 0.0 ! ! A10 A(4,3,10) 91.3705 -DE/DX = 0.0 ! ! A11 A(4,3,11) 101.0838 -DE/DX = 0.0 ! ! A12 A(10,3,11) 114.6868 -DE/DX = 0.0 ! ! A13 A(3,4,5) 103.3911 -DE/DX = 0.0 ! ! A14 A(3,4,12) 91.3725 -DE/DX = 0.0 ! ! A15 A(3,4,13) 101.0817 -DE/DX = 0.0 ! ! A16 A(5,4,12) 118.8519 -DE/DX = 0.0 ! ! A17 A(5,4,13) 119.6431 -DE/DX = 0.0 ! ! A18 A(12,4,13) 114.6869 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.6872 -DE/DX = 0.0 ! ! A20 A(4,5,14) 117.4452 -DE/DX = 0.0 ! ! A21 A(6,5,14) 117.4556 -DE/DX = 0.0 ! ! A22 A(5,6,15) 118.8577 -DE/DX = 0.0 ! ! A23 A(5,6,16) 119.6339 -DE/DX = 0.0 ! ! A24 A(15,6,16) 114.6761 -DE/DX = 0.0 ! ! A25 A(2,1,6) 103.3863 -DE/DX = 0.0 ! ! A26 A(6,1,7) 91.3928 -DE/DX = 0.0 ! ! A27 A(6,1,8) 101.0949 -DE/DX = 0.0 ! ! A28 A(1,6,5) 103.3848 -DE/DX = 0.0 ! ! A29 A(1,6,15) 91.394 -DE/DX = 0.0 ! ! A30 A(1,6,16) 101.0957 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -34.4473 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 166.9402 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 176.0224 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 17.41 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -64.7484 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 34.4142 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) -176.0244 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 93.8665 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -166.9709 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) -17.4095 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0054 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) 120.1298 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) -124.3766 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) -120.1183 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) 0.0061 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) 115.4997 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) 124.3884 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -115.4871 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 0.0065 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 64.7446 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) -93.8696 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) -34.4201 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) 166.9658 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 176.0176 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) 17.4034 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) 34.4416 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) -176.0284 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -166.9463 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) -17.4164 -DE/DX = 0.0 ! ! D30 D(6,1,2,3) 64.7404 -DE/DX = 0.0 ! ! D31 D(6,1,2,9) -93.8721 -DE/DX = 0.0 ! ! D32 D(2,1,6,5) 0.0053 -DE/DX = 0.0 ! ! D33 D(2,1,6,15) -120.1304 -DE/DX = 0.0 ! ! D34 D(2,1,6,16) 124.3805 -DE/DX = 0.0 ! ! D35 D(7,1,6,5) 120.1403 -DE/DX = 0.0 ! ! D36 D(7,1,6,15) 0.0046 -DE/DX = 0.0 ! ! D37 D(7,1,6,16) -115.4845 -DE/DX = 0.0 ! ! D38 D(8,1,6,5) -124.371 -DE/DX = 0.0 ! ! D39 D(8,1,6,15) 115.4934 -DE/DX = 0.0 ! ! D40 D(8,1,6,16) 0.0043 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -64.7468 -DE/DX = 0.0 ! ! D42 D(14,5,6,1) 93.8653 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-29|Freq|RHF|3-21G|C6H10|JW1707|15-Feb-2010|0||#N Ge om=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Required||0,1|C,-2.4225390688,-0.9322643508,1.0120555882|C,-1.27225734 66,-1.411828936,1.6084243494|C,-0.093519423,-1.5536638302,0.9019595862 |C,-0.5626205516,-3.0554661201,-0.548416954|C,-1.8816825434,-3.3626564 64,-0.2757674114|C,-2.8916768491,-2.4341206971,-0.4386148166|H,-2.3362 755424,-0.1830457446,0.2470263695|H,-3.3366707538,-0.8955371415,1.5745 443149|H,-1.3845058426,-1.9923806382,2.5078380123|H,0.1367077834,-0.84 3252205,0.1298025377|H,0.7634592932,-1.9894023377,1.3805809173|H,-0.34 3557381,-2.3811781054,-1.3554273923|H,0.2037801794,-3.7810297254,-0.34 95605143|H,-2.0718850414,-4.1924423519,0.3829169764|H,-2.816781874,-1. 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Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 15 11:07:20 2010.