Entering Link 1 = C:\G09W\l1.exe PID= 3260. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Feb-2012 ****************************************** %chk=D:\Module 3\Transition\Boat_TS_optfreq2.chk ---------------------------------------------------- # opt=(qst2,noeigen) freq hf/3-21g geom=connectivity ---------------------------------------------------- 1/5=1,11=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=1,11=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=1,11=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; ------------ Boat TS opt2 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.9077 -0.06244 -0.61505 C -1.8205 -0.64267 -0.15286 C -0.64146 0.08698 0.44232 C 0.4464 -0.25296 -0.61236 C -0.36553 -1.09733 -1.56346 C -0.64743 -0.76876 -2.80638 H -3.71379 -0.62787 -1.0424 H -1.72566 -1.71426 -0.20273 H -0.73986 -2.02232 -1.15842 H -0.29168 0.1453 -3.24551 H -1.24238 -1.4002 -3.43841 H -3.03865 1.00371 -0.58228 H -0.36767 -0.28807 1.42355 H -0.8087 1.15502 0.53203 H 0.85632 0.63472 -1.08216 H 1.27015 -0.7999 -0.16434 ---------- Boat opt 1 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.65209 -0.09035 -0.45262 C 1.83115 0.63933 0.14251 C 2.91837 0.05913 0.60468 C 0.65815 0.76546 2.79605 C 0.3762 1.09401 1.55313 C -0.43575 0.24962 0.60208 H 0.37828 0.28471 -1.43384 H 1.73632 1.71093 0.19229 H 0.75058 2.01897 1.14806 H -0.84561 -0.63807 1.07192 H -1.25953 0.79651 0.15407 H 0.81933 -1.15838 -0.54235 H 3.72448 0.6246 1.03195 H 3.04933 -1.00701 0.57196 H 0.30239 -0.14858 3.2352 H 1.25314 1.39688 3.42805 Iteration 1 RMS(Cart)= 0.08487921 RMS(Int)= 0.22007844 Iteration 2 RMS(Cart)= 0.05234307 RMS(Int)= 0.15828288 Iteration 3 RMS(Cart)= 0.05585330 RMS(Int)= 0.10824944 Iteration 4 RMS(Cart)= 0.05796839 RMS(Int)= 0.06624180 Iteration 5 RMS(Cart)= 0.05011407 RMS(Int)= 0.03194382 Iteration 6 RMS(Cart)= 0.03668019 RMS(Int)= 0.01693972 Iteration 7 RMS(Cart)= 0.00064004 RMS(Int)= 0.01693576 Iteration 8 RMS(Cart)= 0.00000189 RMS(Int)= 0.01693576 Iteration 9 RMS(Cart)= 0.00000004 RMS(Int)= 0.01693576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4125 1.3162 1.5089 estimate D2E/DX2 ! ! R2 R(1,7) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R3 R(1,12) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R4 R(2,3) 1.4125 1.5089 1.3162 estimate D2E/DX2 ! ! R5 R(2,8) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R6 R(3,4) 2.3896 1.5529 3.2264 estimate D2E/DX2 ! ! R7 R(3,13) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R8 R(3,14) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R9 R(4,5) 1.4125 1.5089 1.3162 estimate D2E/DX2 ! ! R10 R(4,15) 1.0797 1.0848 1.0747 estimate D2E/DX2 ! ! R11 R(4,16) 1.0795 1.0856 1.0734 estimate D2E/DX2 ! ! R12 R(5,6) 1.4125 1.3162 1.5089 estimate D2E/DX2 ! ! R13 R(5,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R14 R(6,10) 1.0797 1.0747 1.0848 estimate D2E/DX2 ! ! R15 R(6,11) 1.0795 1.0734 1.0856 estimate D2E/DX2 ! ! R16 R(1,6) 2.3896 3.2264 1.5529 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.4499 121.8652 112.738 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.4308 121.8236 112.8468 estimate D2E/DX2 ! ! A3 A(7,1,12) 113.5856 116.3108 107.7156 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.7643 124.8057 124.8064 estimate D2E/DX2 ! ! A5 A(1,2,8) 117.6137 119.679 115.5063 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.6143 115.5072 119.6793 estimate D2E/DX2 ! ! A7 A(2,3,4) 82.1834 100.0 64.1071 estimate D2E/DX2 ! ! A8 A(2,3,13) 120.4505 112.7397 121.8652 estimate D2E/DX2 ! ! A9 A(2,3,14) 119.4305 112.8461 121.8237 estimate D2E/DX2 ! ! A10 A(4,3,13) 103.7933 111.198 98.0716 estimate D2E/DX2 ! ! A11 A(4,3,14) 110.1048 112.3158 108.8586 estimate D2E/DX2 ! ! A12 A(13,3,14) 113.5856 107.716 116.3108 estimate D2E/DX2 ! ! A13 A(3,4,5) 82.1835 100.0 64.1075 estimate D2E/DX2 ! ! A14 A(3,4,15) 110.1067 112.3175 108.8603 estimate D2E/DX2 ! ! A15 A(3,4,16) 103.792 111.1978 98.0696 estimate D2E/DX2 ! ! A16 A(5,4,15) 119.4308 112.8468 121.8236 estimate D2E/DX2 ! ! A17 A(5,4,16) 120.4499 112.738 121.8652 estimate D2E/DX2 ! ! A18 A(15,4,16) 113.5856 107.7156 116.3108 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.7643 124.8064 124.8057 estimate D2E/DX2 ! ! A20 A(4,5,9) 117.6137 115.5063 119.679 estimate D2E/DX2 ! ! A21 A(6,5,9) 117.6143 119.6793 115.5072 estimate D2E/DX2 ! ! A22 A(5,6,10) 119.4305 121.8237 112.8461 estimate D2E/DX2 ! ! A23 A(5,6,11) 120.4505 121.8652 112.7397 estimate D2E/DX2 ! ! A24 A(10,6,11) 113.5856 116.3108 107.716 estimate D2E/DX2 ! ! A25 A(2,1,6) 82.1835 64.1075 100.0 estimate D2E/DX2 ! ! A26 A(6,1,7) 103.792 98.0696 111.1978 estimate D2E/DX2 ! ! A27 A(6,1,12) 110.1067 108.8603 112.3175 estimate D2E/DX2 ! ! A28 A(1,6,5) 82.1834 64.1071 100.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 110.1048 108.8586 112.3158 estimate D2E/DX2 ! ! A30 A(1,6,11) 103.7933 98.0716 111.198 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -153.3426 179.0984 -127.1605 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 27.6916 0.1868 53.8825 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -3.5089 -1.1126 -4.8441 estimate D2E/DX2 ! ! D4 D(12,1,2,8) 177.5253 179.9757 176.199 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -105.2116 -114.6743 -95.8753 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 153.3415 127.1603 -179.1007 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 3.5071 4.8426 1.1103 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 73.7542 64.278 83.0412 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -27.6927 -53.8874 -0.1842 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -177.5271 -176.2051 -179.9732 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -0.0002 0.0 -0.0005 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 118.5492 119.9049 116.9734 estimate D2E/DX2 ! ! D13 D(2,3,4,16) -119.5399 -119.2978 -121.5933 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 119.54 119.2999 121.5914 estimate D2E/DX2 ! ! D15 D(13,3,4,15) -121.9106 -120.7952 -121.4347 estimate D2E/DX2 ! ! D16 D(13,3,4,16) 0.0004 0.0021 -0.0014 estimate D2E/DX2 ! ! D17 D(14,3,4,5) -118.5492 -119.9033 -116.975 estimate D2E/DX2 ! ! D18 D(14,3,4,15) 0.0002 0.0016 -0.0011 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 121.9111 120.7989 121.4322 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 105.2121 114.6751 95.8754 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -73.7537 -64.2819 -83.0362 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -3.5089 -4.8441 -1.1126 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 177.5253 176.199 179.9757 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -153.3426 -127.1605 179.0984 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 27.6916 53.8825 0.1868 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 3.5071 1.1103 4.8426 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 153.3415 -179.1007 127.1603 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -177.5271 -179.9732 -176.2051 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -27.6927 -0.1842 -53.8874 estimate D2E/DX2 ! ! D30 D(6,1,2,3) 105.2121 95.8754 114.6751 estimate D2E/DX2 ! ! D31 D(6,1,2,8) -73.7537 -83.0362 -64.2819 estimate D2E/DX2 ! ! D32 D(2,1,6,5) -0.0002 -0.0005 0.0 estimate D2E/DX2 ! ! D33 D(2,1,6,10) -118.5492 -116.975 -119.9033 estimate D2E/DX2 ! ! D34 D(2,1,6,11) 119.54 121.5914 119.2999 estimate D2E/DX2 ! ! D35 D(7,1,6,5) -119.5399 -121.5933 -119.2978 estimate D2E/DX2 ! ! D36 D(7,1,6,10) 121.9111 121.4322 120.7989 estimate D2E/DX2 ! ! D37 D(7,1,6,11) 0.0004 -0.0014 0.0021 estimate D2E/DX2 ! ! D38 D(12,1,6,5) 118.5492 116.9734 119.9049 estimate D2E/DX2 ! ! D39 D(12,1,6,10) 0.0002 -0.0011 0.0016 estimate D2E/DX2 ! ! D40 D(12,1,6,11) -121.9106 -121.4347 -120.7952 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -105.2116 -95.8753 -114.6743 estimate D2E/DX2 ! ! D42 D(9,5,6,1) 73.7542 83.0412 64.278 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 -2.690611 -0.097986 -0.995685 2 6 0 -1.726588 -0.631965 -0.112066 3 6 0 -0.918706 0.134256 0.757116 4 6 0 0.755363 -0.388866 -0.865892 5 6 0 -0.321685 -1.070983 -1.474119 6 6 0 -1.016544 -0.621123 -2.618690 7 1 0 -3.539688 -0.690150 -1.301710 8 1 0 -1.586221 -1.699714 -0.112496 9 1 0 -0.647002 -1.993206 -1.023048 10 1 0 -0.689815 0.278639 -3.118144 11 1 0 -1.505038 -1.325958 -3.274299 12 1 0 -2.883916 0.964270 -0.990971 13 1 0 -0.535746 -0.296408 1.669865 14 1 0 -1.062478 1.203006 0.810788 15 1 0 1.131622 0.517370 -1.316384 16 1 0 1.498904 -0.932216 -0.302724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412536 0.000000 3 C 2.503177 1.412532 0.000000 4 C 3.460663 2.605270 2.389627 0.000000 5 C 2.605270 2.005412 2.605273 1.412536 0.000000 6 C 2.389627 2.605273 3.460670 2.503177 1.412532 7 H 1.079464 2.169325 3.433360 4.327606 3.245043 8 H 2.136641 1.076936 2.136644 2.787282 1.961726 9 H 2.787282 1.961726 2.787275 2.136641 1.076936 10 H 2.941064 3.307658 3.884698 2.758032 2.158661 11 H 2.847030 3.245062 4.327623 3.433362 2.169327 12 H 1.079711 2.158668 2.758040 3.884710 3.307675 13 H 3.433362 2.169327 1.079463 2.847030 3.245062 14 H 2.758032 2.158661 1.079711 2.941064 3.307658 15 H 3.884710 3.307675 2.941092 1.079711 2.158668 16 H 4.327606 3.245043 2.847009 1.079464 2.169325 6 7 8 9 10 6 C 0.000000 7 H 2.847009 0.000000 8 H 2.787275 2.499897 0.000000 9 H 2.136644 3.184845 1.340662 0.000000 10 H 1.079711 3.515645 3.708280 3.090718 0.000000 11 H 1.079463 2.904335 3.184852 2.499915 1.806572 12 H 2.941092 1.806572 3.090719 3.708298 3.131937 13 H 4.327623 4.243696 2.499915 3.184852 4.824878 14 H 3.884698 3.766066 3.090718 3.708280 4.053374 15 H 2.758040 4.824879 3.708298 3.090719 2.573124 16 H 3.433360 5.142371 3.184845 2.499897 3.766066 11 12 13 14 15 11 H 0.000000 12 H 3.515684 0.000000 13 H 5.142398 3.766067 0.000000 14 H 4.824878 2.573124 1.806572 0.000000 15 H 3.766067 4.053413 3.515684 3.131937 0.000000 16 H 4.243696 4.824879 2.904335 3.515645 1.806572 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.678882 0.418810 -0.197776 2 6 0 -0.496244 0.871299 0.428225 3 6 0 0.496244 1.657650 -0.197768 4 6 0 1.678882 -0.418810 -0.197776 5 6 0 0.496244 -0.871299 0.428225 6 6 0 -0.496244 -1.657650 -0.197768 7 1 0 -2.562453 0.211732 0.386744 8 1 0 -0.331756 0.582479 1.452587 9 1 0 0.331756 -0.582479 1.452587 10 1 0 -0.342952 -1.997459 -1.211083 11 1 0 -1.125082 -2.311981 0.386744 12 1 0 -1.892967 0.724027 -1.211081 13 1 0 1.125082 2.311981 0.386744 14 1 0 0.342952 1.997459 -1.211083 15 1 0 1.892967 -0.724027 -1.211081 16 1 0 2.562453 -0.211732 0.386744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3173070 3.9179096 2.3843135 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 228.5763881339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.442706263 A.U. after 11 cycles Convg = 0.3476D-08 -V/T = 2.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17341 -11.17235 -11.17150 -11.17108 -11.17058 Alpha occ. eigenvalues -- -11.17031 -1.10981 -1.01756 -0.92856 -0.87977 Alpha occ. eigenvalues -- -0.81923 -0.71516 -0.66628 -0.61344 -0.60487 Alpha occ. eigenvalues -- -0.56936 -0.53893 -0.53811 -0.51160 -0.49306 Alpha occ. eigenvalues -- -0.45414 -0.27057 -0.24891 Alpha virt. eigenvalues -- 0.10722 0.11347 0.24323 0.29530 0.31162 Alpha virt. eigenvalues -- 0.31969 0.34948 0.35066 0.36366 0.36567 Alpha virt. eigenvalues -- 0.37151 0.39874 0.48494 0.50256 0.54406 Alpha virt. eigenvalues -- 0.57974 0.62468 0.82477 0.85915 0.95257 Alpha virt. eigenvalues -- 0.96756 0.98253 1.02410 1.02930 1.03740 Alpha virt. eigenvalues -- 1.04897 1.06990 1.10983 1.16307 1.23462 Alpha virt. eigenvalues -- 1.25110 1.25133 1.26111 1.31592 1.32217 Alpha virt. eigenvalues -- 1.36002 1.36207 1.36923 1.37619 1.38153 Alpha virt. eigenvalues -- 1.45305 1.45425 1.60309 1.62371 1.77643 Alpha virt. eigenvalues -- 1.78646 1.79163 2.06668 2.13626 2.38478 Alpha virt. eigenvalues -- 3.02235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268600 0.469830 -0.075103 -0.004827 -0.061391 0.032027 2 C 0.469830 5.846688 0.469829 -0.061391 -0.501940 -0.061391 3 C -0.075103 0.469829 5.268598 0.032027 -0.061391 -0.004826 4 C -0.004827 -0.061391 0.032027 5.268600 0.469830 -0.075103 5 C -0.061391 -0.501940 -0.061391 0.469830 5.846688 0.469829 6 C 0.032027 -0.061391 -0.004826 -0.075103 0.469829 5.268598 7 H 0.391517 -0.048747 0.002047 -0.000019 0.000564 -0.001844 8 H -0.044261 0.419921 -0.044260 0.001596 -0.038681 0.001596 9 H 0.001596 -0.038681 0.001596 -0.044261 0.419921 -0.044260 10 H -0.001024 0.001205 0.000146 0.000210 -0.052644 0.395341 11 H -0.001844 0.000564 -0.000019 0.002047 -0.048746 0.391517 12 H 0.395341 -0.052643 0.000210 0.000146 0.001205 -0.001023 13 H 0.002047 -0.048746 0.391517 -0.001844 0.000564 -0.000019 14 H 0.000210 -0.052644 0.395341 -0.001024 0.001205 0.000146 15 H 0.000146 0.001205 -0.001023 0.395341 -0.052643 0.000210 16 H -0.000019 0.000564 -0.001844 0.391517 -0.048747 0.002047 7 8 9 10 11 12 1 C 0.391517 -0.044261 0.001596 -0.001024 -0.001844 0.395341 2 C -0.048747 0.419921 -0.038681 0.001205 0.000564 -0.052643 3 C 0.002047 -0.044260 0.001596 0.000146 -0.000019 0.000210 4 C -0.000019 0.001596 -0.044261 0.000210 0.002047 0.000146 5 C 0.000564 -0.038681 0.419921 -0.052644 -0.048746 0.001205 6 C -0.001844 0.001596 -0.044260 0.395341 0.391517 -0.001023 7 H 0.468075 -0.001322 0.000112 0.000005 -0.000129 -0.025693 8 H -0.001322 0.482077 -0.020309 -0.000068 0.000112 0.002058 9 H 0.000112 -0.020309 0.482077 0.002058 -0.001322 -0.000068 10 H 0.000005 -0.000068 0.002058 0.470248 -0.025693 -0.000146 11 H -0.000129 0.000112 -0.001322 -0.025693 0.468073 0.000005 12 H -0.025693 0.002058 -0.000068 -0.000146 0.000005 0.470248 13 H -0.000051 -0.001322 0.000112 0.000001 -0.000001 0.000011 14 H 0.000011 0.002058 -0.000068 -0.000015 0.000001 0.001568 15 H 0.000001 -0.000068 0.002058 0.001568 0.000011 -0.000015 16 H -0.000001 0.000112 -0.001322 0.000011 -0.000051 0.000001 13 14 15 16 1 C 0.002047 0.000210 0.000146 -0.000019 2 C -0.048746 -0.052644 0.001205 0.000564 3 C 0.391517 0.395341 -0.001023 -0.001844 4 C -0.001844 -0.001024 0.395341 0.391517 5 C 0.000564 0.001205 -0.052643 -0.048747 6 C -0.000019 0.000146 0.000210 0.002047 7 H -0.000051 0.000011 0.000001 -0.000001 8 H -0.001322 0.002058 -0.000068 0.000112 9 H 0.000112 -0.000068 0.002058 -0.001322 10 H 0.000001 -0.000015 0.001568 0.000011 11 H -0.000001 0.000001 0.000011 -0.000051 12 H 0.000011 0.001568 -0.000015 0.000001 13 H 0.468073 -0.025693 0.000005 -0.000129 14 H -0.025693 0.470248 -0.000146 0.000005 15 H 0.000005 -0.000146 0.470248 -0.025693 16 H -0.000129 0.000005 -0.025693 0.468075 Mulliken atomic charges: 1 1 C -0.372843 2 C -0.343620 3 C -0.372844 4 C -0.372843 5 C -0.343620 6 C -0.372844 7 H 0.215475 8 H 0.240762 9 H 0.240762 10 H 0.208797 11 H 0.215475 12 H 0.208797 13 H 0.215475 14 H 0.208797 15 H 0.208797 16 H 0.215475 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051428 2 C -0.102857 3 C 0.051429 4 C 0.051428 5 C -0.102857 6 C 0.051429 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 592.0883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3225 Tot= 0.3225 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3978 YY= -41.6165 ZZ= -36.6173 XY= 2.7135 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4794 YY= -2.7393 ZZ= 2.2599 XY= 2.7135 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1947 XYY= 0.0000 XXY= 0.0000 XXZ= 0.7655 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.7949 XYZ= 3.8446 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -328.7118 YYYY= -371.3546 ZZZZ= -91.0971 XXXY= 5.2714 XXXZ= 0.0000 YYYX= 30.6768 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.9327 XXZZ= -72.3464 YYZZ= -73.9766 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.3740 N-N= 2.285763881339D+02 E-N=-9.951061883840D+02 KE= 2.310852053683D+02 Symmetry A KE= 1.137378209476D+02 Symmetry B KE= 1.173473844207D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.022484691 -0.009557729 0.037883984 2 6 -0.111512079 0.064248176 0.104210865 3 6 -0.036347075 -0.017265647 -0.020314466 4 6 -0.025298919 -0.020721972 -0.031026961 5 6 0.116823261 -0.007102496 -0.117151853 6 6 0.033533475 -0.013007285 0.027169956 7 1 0.012501779 -0.004790625 -0.008925165 8 1 -0.036615196 0.019280411 0.034460418 9 1 0.038031090 -0.004046091 -0.037910323 10 1 -0.002960413 0.000454788 0.007534172 11 1 -0.009733024 0.002156912 0.012631198 12 1 0.007255804 -0.002736962 -0.002370076 13 1 0.009451006 -0.005191286 -0.011944045 14 1 0.002692703 -0.003335222 -0.006881880 15 1 -0.007523403 -0.000142276 0.003022097 16 1 -0.012783699 0.001757306 0.009612078 ------------------------------------------------------------------- Cartesian Forces: Max 0.117151853 RMS 0.038207724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092846189 RMS 0.031538500 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. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00752 0.01824 0.01923 0.01923 0.03319 Eigenvalues --- 0.03363 0.03885 0.04294 0.05201 0.05207 Eigenvalues --- 0.05215 0.05344 0.05608 0.06105 0.07399 Eigenvalues --- 0.07699 0.07752 0.08067 0.08207 0.08696 Eigenvalues --- 0.08728 0.10220 0.10328 0.12362 0.15989 Eigenvalues --- 0.15997 0.17490 0.21968 0.36027 0.36029 Eigenvalues --- 0.36029 0.36029 0.36057 0.36059 0.36059 Eigenvalues --- 0.36059 0.36367 0.36367 0.38855 0.41377 Eigenvalues --- 0.42738 0.436051000.000001000.000001000.00000 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: D39 D18 D19 D36 D40 1 0.22599 0.22599 0.22152 0.22152 0.22152 D15 D37 D16 D12 D38 1 0.22152 0.21705 0.21705 0.19906 0.19906 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06609 0.06609 0.00000 0.05608 2 R2 0.00416 0.00416 0.00000 0.01824 3 R3 0.00345 0.00345 0.02512 0.01923 4 R4 -0.06609 -0.06609 0.00000 0.01923 5 R5 0.00000 0.00000 0.00000 0.03319 6 R6 0.57359 0.57359 0.06448 0.03363 7 R7 -0.00416 -0.00416 0.00000 0.03885 8 R8 -0.00345 -0.00345 0.06565 0.04294 9 R9 -0.06609 -0.06609 0.00000 0.05201 10 R10 -0.00345 -0.00345 0.01079 0.05207 11 R11 -0.00416 -0.00416 -0.00001 0.05215 12 R12 0.06609 0.06609 0.00000 0.05344 13 R13 0.00000 0.00000 0.00000 0.00752 14 R14 0.00345 0.00345 0.00000 0.06105 15 R15 0.00416 0.00416 0.00000 0.07399 16 R16 -0.57359 -0.57359 0.00268 0.07699 17 A1 -0.02826 -0.02826 0.00000 0.07752 18 A2 -0.02761 -0.02761 0.00000 0.08067 19 A3 -0.02609 -0.02609 -0.00548 0.08207 20 A4 0.00000 0.00000 0.00000 0.08696 21 A5 -0.01313 -0.01313 0.00000 0.08728 22 A6 0.01313 0.01313 0.00000 0.10220 23 A7 -0.11185 -0.11185 -0.07546 0.10328 24 A8 0.02826 0.02826 0.00000 0.12362 25 A9 0.02761 0.02761 0.00000 0.15989 26 A10 -0.04188 -0.04188 0.00000 0.15997 27 A11 -0.00824 -0.00824 0.00000 0.17490 28 A12 0.02608 0.02608 0.04946 0.21968 29 A13 -0.11185 -0.11185 0.00000 0.36027 30 A14 -0.00824 -0.00824 -0.00283 0.36029 31 A15 -0.04188 -0.04188 0.00000 0.36029 32 A16 0.02761 0.02761 -0.00283 0.36029 33 A17 0.02826 0.02826 0.00000 0.36057 34 A18 0.02609 0.02609 -0.00331 0.36059 35 A19 0.00000 0.00000 0.00000 0.36059 36 A20 0.01313 0.01313 -0.00331 0.36059 37 A21 -0.01313 -0.01313 -0.00002 0.36367 38 A22 -0.02761 -0.02761 -0.01690 0.36367 39 A23 -0.02826 -0.02826 0.00000 0.38855 40 A24 -0.02608 -0.02608 -0.00001 0.41377 41 A25 0.11185 0.11185 0.00000 0.42738 42 A26 0.04188 0.04188 -0.06455 0.43605 43 A27 0.00824 0.00824 0.000001000.00000 44 A28 0.11185 0.11185 0.000001000.00000 45 A29 0.00824 0.00824 0.000001000.00000 46 A30 0.04188 0.04188 0.000001000.00000 47 D1 0.16963 0.16963 0.000001000.00000 48 D2 0.16949 0.16949 0.000001000.00000 49 D3 -0.01315 -0.01315 0.000001000.00000 50 D4 -0.01329 -0.01329 0.000001000.00000 51 D5 0.05647 0.05647 0.000001000.00000 52 D6 0.16962 0.16962 0.000001000.00000 53 D7 -0.01315 -0.01315 0.000001000.00000 54 D8 0.05636 0.05636 0.000001000.00000 55 D9 0.16952 0.16952 0.000001000.00000 56 D10 -0.01326 -0.01326 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00919 -0.00919 0.000001000.00000 59 D13 -0.00704 -0.00704 0.000001000.00000 60 D14 0.00702 0.00702 0.000001000.00000 61 D15 -0.00216 -0.00216 0.000001000.00000 62 D16 -0.00001 -0.00001 0.000001000.00000 63 D17 0.00918 0.00918 0.000001000.00000 64 D18 -0.00001 -0.00001 0.000001000.00000 65 D19 0.00215 0.00215 0.000001000.00000 66 D20 -0.05647 -0.05647 0.000001000.00000 67 D21 -0.05633 -0.05633 0.000001000.00000 68 D22 0.01315 0.01315 0.000001000.00000 69 D23 0.01329 0.01329 0.000001000.00000 70 D24 -0.16963 -0.16963 0.000001000.00000 71 D25 -0.16949 -0.16949 0.000001000.00000 72 D26 0.01315 0.01315 0.000001000.00000 73 D27 -0.16962 -0.16962 0.000001000.00000 74 D28 0.01326 0.01326 0.000001000.00000 75 D29 -0.16952 -0.16952 0.000001000.00000 76 D30 0.05647 0.05647 0.000001000.00000 77 D31 0.05633 0.05633 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00918 -0.00918 0.000001000.00000 80 D34 -0.00702 -0.00702 0.000001000.00000 81 D35 0.00704 0.00704 0.000001000.00000 82 D36 -0.00215 -0.00215 0.000001000.00000 83 D37 0.00001 0.00001 0.000001000.00000 84 D38 0.00919 0.00919 0.000001000.00000 85 D39 0.00001 0.00001 0.000001000.00000 86 D40 0.00216 0.00216 0.000001000.00000 87 D41 -0.05647 -0.05647 0.000001000.00000 88 D42 -0.05636 -0.05636 0.000001000.00000 RFO step: Lambda0=5.607926260D-02 Lambda=-1.07102787D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.537 Iteration 1 RMS(Cart)= 0.07298345 RMS(Int)= 0.00222395 Iteration 2 RMS(Cart)= 0.00298034 RMS(Int)= 0.00047039 Iteration 3 RMS(Cart)= 0.00000796 RMS(Int)= 0.00047035 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047035 ClnCor: largest displacement from symmetrization is 1.91D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66931 -0.06455 0.00000 -0.03214 -0.03214 2.63716 R2 2.03989 -0.00468 0.00000 -0.00270 -0.00270 2.03719 R3 2.04036 -0.00400 0.00000 -0.00231 -0.00231 2.03805 R4 2.66930 -0.06455 0.00000 -0.03171 -0.03171 2.63759 R5 2.03511 -0.02390 0.00000 -0.01364 -0.01364 2.02147 R6 4.51574 0.09285 0.00000 0.16435 0.16623 4.68197 R7 2.03989 -0.00468 0.00000 -0.00267 -0.00225 2.03764 R8 2.04036 -0.00400 0.00000 -0.00229 -0.00197 2.03839 R9 2.66931 -0.06455 0.00000 -0.03171 -0.03214 2.63716 R10 2.04036 -0.00400 0.00000 -0.00229 -0.00231 2.03805 R11 2.03989 -0.00468 0.00000 -0.00267 -0.00270 2.03719 R12 2.66930 -0.06455 0.00000 -0.03214 -0.03171 2.63759 R13 2.03511 -0.02390 0.00000 -0.01364 -0.01364 2.02147 R14 2.04036 -0.00400 0.00000 -0.00231 -0.00197 2.03839 R15 2.03989 -0.00468 0.00000 -0.00270 -0.00225 2.03764 R16 4.51574 0.09285 0.00000 0.16812 0.16623 4.68197 A1 2.10225 -0.00504 0.00000 -0.00546 -0.00616 2.09609 A2 2.08446 -0.00779 0.00000 -0.00878 -0.00767 2.07679 A3 1.98244 0.01071 0.00000 0.00898 0.00866 1.99111 A4 2.17755 0.04551 0.00000 0.03055 0.03048 2.20803 A5 2.05275 -0.02295 0.00000 -0.01555 -0.01590 2.03685 A6 2.05276 -0.02295 0.00000 -0.01564 -0.01598 2.03677 A7 1.43437 0.03928 0.00000 0.05561 0.05471 1.48908 A8 2.10226 -0.00504 0.00000 -0.00565 -0.00649 2.09577 A9 2.08446 -0.00779 0.00000 -0.00896 -0.00805 2.07641 A10 1.81154 0.01084 0.00000 0.01150 0.01256 1.82410 A11 1.92169 -0.04781 0.00000 -0.05704 -0.05604 1.86565 A12 1.98244 0.01071 0.00000 0.00880 0.00807 1.99051 A13 1.43437 0.03928 0.00000 0.05561 0.05409 1.48846 A14 1.92172 -0.04781 0.00000 -0.05704 -0.05705 1.86468 A15 1.81151 0.01084 0.00000 0.01150 0.01165 1.82317 A16 2.08446 -0.00779 0.00000 -0.00896 -0.00767 2.07679 A17 2.10225 -0.00504 0.00000 -0.00565 -0.00616 2.09609 A18 1.98244 0.01071 0.00000 0.00880 0.00866 1.99111 A19 2.17755 0.04551 0.00000 0.03055 0.03048 2.20803 A20 2.05275 -0.02295 0.00000 -0.01564 -0.01590 2.03685 A21 2.05276 -0.02295 0.00000 -0.01555 -0.01598 2.03677 A22 2.08446 -0.00779 0.00000 -0.00878 -0.00805 2.07641 A23 2.10226 -0.00504 0.00000 -0.00546 -0.00649 2.09577 A24 1.98244 0.01071 0.00000 0.00898 0.00807 1.99051 A25 1.43437 0.03928 0.00000 0.05488 0.05409 1.48846 A26 1.81151 0.01084 0.00000 0.01123 0.01165 1.82317 A27 1.92172 -0.04781 0.00000 -0.05710 -0.05705 1.86468 A28 1.43437 0.03928 0.00000 0.05488 0.05471 1.48908 A29 1.92169 -0.04781 0.00000 -0.05710 -0.05604 1.86565 A30 1.81154 0.01084 0.00000 0.01122 0.01256 1.82410 D1 -2.67633 -0.02906 0.00000 -0.05704 -0.05741 -2.73374 D2 0.48331 -0.00237 0.00000 -0.01343 -0.01358 0.46973 D3 -0.06124 -0.03048 0.00000 -0.06569 -0.06573 -0.12697 D4 3.09840 -0.00379 0.00000 -0.02208 -0.02190 3.07650 D5 -1.83629 0.06421 0.00000 0.10119 0.10142 -1.73487 D6 2.67631 0.02906 0.00000 0.05592 0.05560 2.73192 D7 0.06121 0.03048 0.00000 0.06577 0.06679 0.12800 D8 1.28725 0.03752 0.00000 0.05759 0.05760 1.34485 D9 -0.48333 0.00237 0.00000 0.01232 0.01178 -0.47155 D10 -3.09843 0.00379 0.00000 0.02217 0.02297 -3.07547 D11 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 D12 2.06907 0.00308 0.00000 0.00702 0.00592 2.07499 D13 -2.08636 -0.00263 0.00000 -0.00534 -0.00616 -2.09252 D14 2.08637 0.00263 0.00000 0.00534 0.00596 2.09233 D15 -2.12774 0.00572 0.00000 0.01236 0.01191 -2.11583 D16 0.00001 0.00000 0.00000 0.00000 -0.00016 -0.00016 D17 -2.06907 -0.00308 0.00000 -0.00702 -0.00585 -2.07492 D18 0.00000 0.00000 0.00000 0.00000 0.00010 0.00011 D19 2.12775 -0.00572 0.00000 -0.01236 -0.01197 2.11578 D20 1.83630 -0.06421 0.00000 -0.10119 -0.10183 1.73447 D21 -1.28725 -0.03752 0.00000 -0.05759 -0.05800 -1.34525 D22 -0.06124 -0.03048 0.00000 -0.06577 -0.06573 -0.12697 D23 3.09840 -0.00379 0.00000 -0.02217 -0.02190 3.07650 D24 -2.67633 -0.02906 0.00000 -0.05592 -0.05741 -2.73374 D25 0.48331 -0.00237 0.00000 -0.01232 -0.01358 0.46973 D26 0.06121 0.03048 0.00000 0.06569 0.06679 0.12800 D27 2.67631 0.02906 0.00000 0.05704 0.05560 2.73192 D28 -3.09843 0.00379 0.00000 0.02208 0.02297 -3.07547 D29 -0.48333 0.00237 0.00000 0.01343 0.01178 -0.47155 D30 1.83630 -0.06421 0.00000 -0.10157 -0.10183 1.73447 D31 -1.28725 -0.03752 0.00000 -0.05796 -0.05800 -1.34525 D32 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 D33 -2.06907 -0.00308 0.00000 -0.00696 -0.00585 -2.07492 D34 2.08637 0.00263 0.00000 0.00538 0.00596 2.09233 D35 -2.08636 -0.00263 0.00000 -0.00538 -0.00616 -2.09252 D36 2.12775 -0.00572 0.00000 -0.01235 -0.01197 2.11578 D37 0.00001 0.00000 0.00000 0.00000 -0.00016 -0.00016 D38 2.06907 0.00308 0.00000 0.00696 0.00592 2.07499 D39 0.00000 0.00000 0.00000 0.00000 0.00010 0.00011 D40 -2.12774 0.00572 0.00000 0.01235 0.01191 -2.11583 D41 -1.83629 0.06421 0.00000 0.10156 0.10142 -1.73487 D42 1.28725 0.03752 0.00000 0.05796 0.05760 1.34485 Item Value Threshold Converged? Maximum Force 0.092846 0.000450 NO RMS Force 0.031538 0.000300 NO Maximum Displacement 0.269163 0.001800 NO RMS Displacement 0.073639 0.001200 NO Predicted change in Energy=-1.090766D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718555 -0.093481 -0.960467 2 6 0 -1.811713 -0.602802 -0.030025 3 6 0 -0.953378 0.137674 0.784275 4 6 0 0.782243 -0.404820 -0.898518 5 6 0 -0.236092 -1.095104 -1.557303 6 6 0 -0.982916 -0.635777 -2.643305 7 1 0 -3.573888 -0.678408 -1.257831 8 1 0 -1.728656 -1.667764 0.027034 9 1 0 -0.506827 -2.049470 -1.157072 10 1 0 -0.702450 0.292949 -3.114830 11 1 0 -1.460311 -1.338879 -3.306939 12 1 0 -2.876605 0.972349 -1.006994 13 1 0 -0.580714 -0.286077 1.703092 14 1 0 -1.047671 1.212066 0.802182 15 1 0 1.126484 0.532664 -1.305654 16 1 0 1.532863 -0.946549 -0.346016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395526 0.000000 3 C 2.492670 1.395753 0.000000 4 C 3.515160 2.742642 2.477594 0.000000 5 C 2.742642 2.248893 2.741756 1.395526 0.000000 6 C 2.477594 2.741756 3.513887 2.492670 1.395753 7 H 1.078035 2.149066 3.421002 4.379478 3.377011 8 H 2.105570 1.069718 2.105724 2.959102 2.250735 9 H 2.959102 2.250735 2.958349 2.105570 1.069718 10 H 2.975783 3.398361 3.910255 2.757396 2.137773 11 H 2.939409 3.376901 4.378952 3.420819 2.149271 12 H 1.078488 2.137654 2.757559 3.910950 3.398457 13 H 3.420819 2.149271 1.078271 2.939409 3.376901 14 H 2.757396 2.137773 1.078670 2.975783 3.398361 15 H 3.910950 3.398457 2.974835 1.078488 2.137654 16 H 4.379478 3.377011 2.938451 1.078035 2.149066 6 7 8 9 10 6 C 0.000000 7 H 2.938451 0.000000 8 H 2.958349 2.456539 0.000000 9 H 2.105724 3.361074 1.743751 0.000000 10 H 1.078670 3.554875 3.843020 3.059087 0.000000 11 H 1.078271 3.016997 3.360885 2.456827 1.809453 12 H 2.974835 1.809453 3.058953 3.843144 3.103467 13 H 4.378952 4.228484 2.456827 3.360885 4.854118 14 H 3.910255 3.768197 3.059087 3.843020 4.038185 15 H 2.757559 4.854119 3.843144 3.058953 2.583715 16 H 3.421002 5.194440 3.361074 2.456539 3.768197 11 12 13 14 15 11 H 0.000000 12 H 3.554913 0.000000 13 H 5.194467 3.768198 0.000000 14 H 4.854118 2.583715 1.809453 0.000000 15 H 3.768198 4.038223 3.554913 3.103467 0.000000 16 H 4.228484 4.854119 3.016997 3.554875 1.809453 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524380 1.677532 0.193865 2 6 0 -0.524380 0.994689 -0.423646 3 6 0 -1.680073 0.514007 0.193967 4 6 0 -0.524380 -1.677532 0.193865 5 6 0 0.524380 -0.994689 -0.423646 6 6 0 1.680073 -0.514007 0.193967 7 1 0 1.166578 2.320484 -0.386095 8 1 0 -0.406520 0.771303 -1.463120 9 1 0 0.406520 -0.771303 -1.463120 10 1 0 1.866488 -0.770037 1.225096 11 1 0 2.573782 -0.348232 -0.386094 12 1 0 0.418954 1.975168 1.225095 13 1 0 -2.573782 0.348232 -0.386094 14 1 0 -1.866488 0.770037 1.225096 15 1 0 -0.418954 -1.975168 1.225095 16 1 0 -1.166578 -2.320484 -0.386095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3423000 3.5716866 2.2588988 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 225.0222164236 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.519824290 A.U. after 12 cycles Convg = 0.3594D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.019870242 -0.003539362 0.022906171 2 6 -0.056757088 0.037411659 0.052593442 3 6 -0.022493203 -0.009032305 -0.018581901 4 6 -0.021076786 -0.009442447 -0.019966361 5 6 0.060304283 0.000754392 -0.061236377 6 6 0.021280518 -0.004015586 0.021536676 7 1 0.010955758 -0.004325632 -0.008921424 8 1 -0.012242842 0.001481144 0.012176862 9 1 0.011819447 -0.006036663 -0.011145237 10 1 -0.004051939 0.000770123 0.005247469 11 1 -0.009612600 0.002193564 0.011155278 12 1 0.005092557 -0.002006563 -0.003636946 13 1 0.009397588 -0.004506988 -0.010631389 14 1 0.003912553 -0.002269839 -0.004907849 15 1 -0.005217010 0.000667507 0.003940184 16 1 -0.011181478 0.001896995 0.009471404 ------------------------------------------------------------------- Cartesian Forces: Max 0.061236377 RMS 0.020493909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036399491 RMS 0.013961601 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 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00688 0.01832 0.01929 0.02059 0.03275 Eigenvalues --- 0.03593 0.04312 0.05506 0.05520 0.05568 Eigenvalues --- 0.05626 0.05627 0.06138 0.07284 0.07298 Eigenvalues --- 0.07855 0.07928 0.07937 0.08269 0.08401 Eigenvalues --- 0.08447 0.10223 0.12232 0.15964 0.15971 Eigenvalues --- 0.17304 0.17729 0.33586 0.36027 0.36029 Eigenvalues --- 0.36029 0.36030 0.36057 0.36059 0.36059 Eigenvalues --- 0.36059 0.36367 0.39206 0.40092 0.41537 Eigenvalues --- 0.42851 0.528161000.000001000.000001000.00000 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: D39 D18 D36 D19 D15 1 0.22508 0.22508 0.22097 0.22097 0.22096 D40 D16 D37 D12 D38 1 0.22096 0.21685 0.21685 0.20384 0.20384 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06609 0.06609 0.00000 0.05627 2 R2 0.00416 0.00416 0.00000 0.01832 3 R3 0.00345 0.00345 0.00000 0.01929 4 R4 -0.06613 -0.06613 0.00177 0.02059 5 R5 0.00000 0.00000 0.00000 0.03275 6 R6 0.57488 0.57488 -0.01366 0.03593 7 R7 -0.00416 -0.00416 0.00003 0.04312 8 R8 -0.00345 -0.00345 -0.01247 0.05506 9 R9 -0.06609 -0.06609 -0.00643 0.05520 10 R10 -0.00345 -0.00345 0.00000 0.05568 11 R11 -0.00416 -0.00416 0.00000 0.05626 12 R12 0.06613 0.06613 0.00000 0.00688 13 R13 0.00000 0.00000 0.00000 0.06138 14 R14 0.00345 0.00345 0.00305 0.07284 15 R15 0.00416 0.00416 -0.00015 0.07298 16 R16 -0.57488 -0.57488 0.00000 0.07855 17 A1 -0.03257 -0.03257 0.00000 0.07928 18 A2 -0.02602 -0.02602 -0.00686 0.07937 19 A3 -0.02571 -0.02571 0.00009 0.08269 20 A4 -0.00003 -0.00003 -0.00721 0.08401 21 A5 -0.01293 -0.01293 0.00000 0.08447 22 A6 0.01296 0.01296 0.00000 0.10223 23 A7 -0.11144 -0.11144 0.00000 0.12232 24 A8 0.03277 0.03277 0.00000 0.15964 25 A9 0.02618 0.02618 0.00002 0.15971 26 A10 -0.04415 -0.04415 -0.02310 0.17304 27 A11 -0.00794 -0.00794 0.00012 0.17729 28 A12 0.02583 0.02583 0.01289 0.33586 29 A13 -0.11138 -0.11138 0.00000 0.36027 30 A14 -0.00791 -0.00791 -0.00013 0.36029 31 A15 -0.04415 -0.04415 0.00000 0.36029 32 A16 0.02602 0.02602 -0.00269 0.36030 33 A17 0.03257 0.03257 0.00000 0.36057 34 A18 0.02571 0.02571 -0.00382 0.36059 35 A19 0.00003 0.00003 0.00000 0.36059 36 A20 0.01293 0.01293 -0.00050 0.36059 37 A21 -0.01296 -0.01296 0.00000 0.36367 38 A22 -0.02618 -0.02618 0.00000 0.39206 39 A23 -0.03277 -0.03277 0.00702 0.40092 40 A24 -0.02583 -0.02583 -0.00006 0.41537 41 A25 0.11138 0.11138 0.00000 0.42851 42 A26 0.04415 0.04415 -0.05497 0.52816 43 A27 0.00791 0.00791 0.000001000.00000 44 A28 0.11144 0.11144 0.000001000.00000 45 A29 0.00794 0.00794 0.000001000.00000 46 A30 0.04415 0.04415 0.000001000.00000 47 D1 0.16878 0.16878 0.000001000.00000 48 D2 0.16837 0.16837 0.000001000.00000 49 D3 -0.01329 -0.01329 0.000001000.00000 50 D4 -0.01370 -0.01370 0.000001000.00000 51 D5 0.05541 0.05541 0.000001000.00000 52 D6 0.16876 0.16876 0.000001000.00000 53 D7 -0.01325 -0.01325 0.000001000.00000 54 D8 0.05501 0.05501 0.000001000.00000 55 D9 0.16836 0.16836 0.000001000.00000 56 D10 -0.01365 -0.01365 0.000001000.00000 57 D11 -0.00001 -0.00001 0.000001000.00000 58 D12 -0.00677 -0.00677 0.000001000.00000 59 D13 -0.00351 -0.00351 0.000001000.00000 60 D14 0.00346 0.00346 0.000001000.00000 61 D15 -0.00330 -0.00330 0.000001000.00000 62 D16 -0.00004 -0.00004 0.000001000.00000 63 D17 0.00677 0.00677 0.000001000.00000 64 D18 0.00001 0.00001 0.000001000.00000 65 D19 0.00327 0.00327 0.000001000.00000 66 D20 -0.05538 -0.05538 0.000001000.00000 67 D21 -0.05497 -0.05497 0.000001000.00000 68 D22 0.01329 0.01329 0.000001000.00000 69 D23 0.01370 0.01370 0.000001000.00000 70 D24 -0.16878 -0.16878 0.000001000.00000 71 D25 -0.16837 -0.16837 0.000001000.00000 72 D26 0.01325 0.01325 0.000001000.00000 73 D27 -0.16876 -0.16876 0.000001000.00000 74 D28 0.01365 0.01365 0.000001000.00000 75 D29 -0.16836 -0.16836 0.000001000.00000 76 D30 0.05538 0.05538 0.000001000.00000 77 D31 0.05497 0.05497 0.000001000.00000 78 D32 0.00001 0.00001 0.000001000.00000 79 D33 -0.00677 -0.00677 0.000001000.00000 80 D34 -0.00346 -0.00346 0.000001000.00000 81 D35 0.00351 0.00351 0.000001000.00000 82 D36 -0.00327 -0.00327 0.000001000.00000 83 D37 0.00004 0.00004 0.000001000.00000 84 D38 0.00677 0.00677 0.000001000.00000 85 D39 -0.00001 -0.00001 0.000001000.00000 86 D40 0.00330 0.00330 0.000001000.00000 87 D41 -0.05541 -0.05541 0.000001000.00000 88 D42 -0.05501 -0.05501 0.000001000.00000 RFO step: Lambda0=5.626906692D-02 Lambda=-1.65171041D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04745094 RMS(Int)= 0.00198257 Iteration 2 RMS(Cart)= 0.00209434 RMS(Int)= 0.00082534 Iteration 3 RMS(Cart)= 0.00000594 RMS(Int)= 0.00082533 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082533 ClnCor: largest displacement from symmetrization is 1.75D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63716 -0.03633 0.00000 -0.03013 -0.03013 2.60703 R2 2.03719 -0.00388 0.00000 -0.00536 -0.00536 2.03183 R3 2.03805 -0.00257 0.00000 -0.00293 -0.00293 2.03512 R4 2.63759 -0.03640 0.00000 -0.03054 -0.03054 2.60705 R5 2.02147 -0.00178 0.00000 0.01231 0.01231 2.03379 R6 4.68197 0.03017 0.00000 -0.03019 -0.03193 4.65005 R7 2.03764 -0.00404 0.00000 -0.00558 -0.00589 2.03175 R8 2.03839 -0.00268 0.00000 -0.00308 -0.00331 2.03508 R9 2.63716 -0.03633 0.00000 -0.03053 -0.03013 2.60703 R10 2.03805 -0.00257 0.00000 -0.00295 -0.00293 2.03512 R11 2.03719 -0.00388 0.00000 -0.00538 -0.00536 2.03183 R12 2.63759 -0.03640 0.00000 -0.03014 -0.03054 2.60705 R13 2.02147 -0.00178 0.00000 0.01231 0.01231 2.03379 R14 2.03839 -0.00268 0.00000 -0.00306 -0.00331 2.03508 R15 2.03764 -0.00404 0.00000 -0.00555 -0.00589 2.03175 R16 4.68197 0.03017 0.00000 -0.03367 -0.03193 4.65005 A1 2.09609 -0.00189 0.00000 0.00467 0.00485 2.10093 A2 2.07679 -0.00174 0.00000 0.00617 0.00638 2.08317 A3 1.99111 0.00596 0.00000 0.01429 0.01252 2.00362 A4 2.20803 0.00641 0.00000 -0.03670 -0.03797 2.17006 A5 2.03685 -0.00360 0.00000 0.01603 0.01498 2.05183 A6 2.03677 -0.00358 0.00000 0.01617 0.01512 2.05189 A7 1.48908 0.01538 0.00000 0.04054 0.04261 1.53169 A8 2.09577 -0.00190 0.00000 0.00497 0.00525 2.10101 A9 2.07641 -0.00172 0.00000 0.00628 0.00667 2.08308 A10 1.82410 0.00114 0.00000 -0.04351 -0.04546 1.77864 A11 1.86565 -0.02193 0.00000 -0.04672 -0.04839 1.81727 A12 1.99051 0.00600 0.00000 0.01449 0.01302 2.00353 A13 1.48846 0.01540 0.00000 0.04058 0.04324 1.53170 A14 1.86468 -0.02189 0.00000 -0.04676 -0.04750 1.81718 A15 1.82317 0.00114 0.00000 -0.04360 -0.04470 1.77847 A16 2.07679 -0.00174 0.00000 0.00633 0.00638 2.08317 A17 2.09609 -0.00189 0.00000 0.00487 0.00485 2.10093 A18 1.99111 0.00596 0.00000 0.01445 0.01252 2.00362 A19 2.20803 0.00641 0.00000 -0.03670 -0.03797 2.17006 A20 2.03685 -0.00360 0.00000 0.01611 0.01498 2.05183 A21 2.03677 -0.00358 0.00000 0.01609 0.01512 2.05189 A22 2.07641 -0.00172 0.00000 0.00612 0.00667 2.08308 A23 2.09577 -0.00190 0.00000 0.00478 0.00525 2.10101 A24 1.99051 0.00600 0.00000 0.01433 0.01302 2.00353 A25 1.48846 0.01540 0.00000 0.04126 0.04324 1.53170 A26 1.82317 0.00114 0.00000 -0.04333 -0.04470 1.77847 A27 1.86468 -0.02189 0.00000 -0.04671 -0.04750 1.81718 A28 1.48908 0.01538 0.00000 0.04121 0.04261 1.53169 A29 1.86565 -0.02193 0.00000 -0.04667 -0.04839 1.81727 A30 1.82410 0.00114 0.00000 -0.04325 -0.04546 1.77864 D1 -2.73374 -0.01973 0.00000 -0.11623 -0.11568 -2.84942 D2 0.46973 -0.00404 0.00000 -0.02673 -0.02665 0.44308 D3 -0.12697 -0.01314 0.00000 -0.05996 -0.05982 -0.18679 D4 3.07650 0.00255 0.00000 0.02954 0.02921 3.10571 D5 -1.73487 0.02986 0.00000 0.09058 0.08995 -1.64492 D6 2.73192 0.01979 0.00000 0.11726 0.11739 2.84931 D7 0.12800 0.01311 0.00000 0.05999 0.05897 0.18697 D8 1.34485 0.01417 0.00000 0.00108 0.00092 1.34576 D9 -0.47155 0.00410 0.00000 0.02776 0.02835 -0.44320 D10 -3.07547 -0.00258 0.00000 -0.02951 -0.03007 -3.10554 D11 -0.00003 0.00000 0.00000 -0.00006 -0.00004 -0.00007 D12 2.07499 0.00121 0.00000 0.01534 0.01479 2.08978 D13 -2.09252 -0.00195 0.00000 -0.01293 -0.01226 -2.10478 D14 2.09233 0.00197 0.00000 0.01292 0.01240 2.10473 D15 -2.11583 0.00318 0.00000 0.02832 0.02723 -2.08860 D16 -0.00016 0.00001 0.00000 0.00005 0.00018 0.00002 D17 -2.07492 -0.00121 0.00000 -0.01541 -0.01492 -2.08983 D18 0.00011 0.00000 0.00000 -0.00001 -0.00009 0.00002 D19 2.11578 -0.00317 0.00000 -0.02828 -0.02714 2.08864 D20 1.73447 -0.02983 0.00000 -0.09049 -0.08947 1.64500 D21 -1.34525 -0.01414 0.00000 -0.00098 -0.00044 -1.34568 D22 -0.12697 -0.01314 0.00000 -0.05987 -0.05982 -0.18679 D23 3.07650 0.00255 0.00000 0.02963 0.02921 3.10571 D24 -2.73374 -0.01973 0.00000 -0.11725 -0.11568 -2.84942 D25 0.46973 -0.00404 0.00000 -0.02775 -0.02665 0.44308 D26 0.12800 0.01311 0.00000 0.06007 0.05897 0.18697 D27 2.73192 0.01979 0.00000 0.11624 0.11739 2.84931 D28 -3.07547 -0.00258 0.00000 -0.02943 -0.03007 -3.10554 D29 -0.47155 0.00410 0.00000 0.02674 0.02835 -0.44320 D30 1.73447 -0.02983 0.00000 -0.09015 -0.08947 1.64500 D31 -1.34525 -0.01414 0.00000 -0.00065 -0.00044 -1.34568 D32 -0.00003 0.00000 0.00000 -0.00006 -0.00004 -0.00007 D33 -2.07492 -0.00121 0.00000 -0.01545 -0.01492 -2.08983 D34 2.09233 0.00197 0.00000 0.01290 0.01240 2.10473 D35 -2.09252 -0.00195 0.00000 -0.01291 -0.01226 -2.10478 D36 2.11578 -0.00317 0.00000 -0.02830 -0.02714 2.08864 D37 -0.00016 0.00001 0.00000 0.00005 0.00018 0.00002 D38 2.07499 0.00121 0.00000 0.01539 0.01479 2.08978 D39 0.00011 0.00000 0.00000 -0.00001 -0.00009 0.00002 D40 -2.11583 0.00318 0.00000 0.02834 0.02723 -2.08860 D41 -1.73487 0.02986 0.00000 0.09024 0.08995 -1.64492 D42 1.34485 0.01417 0.00000 0.00075 0.00092 1.34576 Item Value Threshold Converged? Maximum Force 0.036399 0.000450 NO RMS Force 0.013962 0.000300 NO Maximum Displacement 0.127231 0.001800 NO RMS Displacement 0.048453 0.001200 NO Predicted change in Energy=-2.588757D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.693878 -0.095419 -0.947541 2 6 0 -1.850469 -0.617522 0.011271 3 6 0 -0.966693 0.130876 0.761009 4 6 0 0.757115 -0.407735 -0.910345 5 6 0 -0.202188 -1.132602 -1.586773 6 6 0 -0.970086 -0.634200 -2.618857 7 1 0 -3.532985 -0.666306 -1.302564 8 1 0 -1.782701 -1.689111 0.084640 9 1 0 -0.459694 -2.102497 -1.197836 10 1 0 -0.717409 0.318712 -3.052289 11 1 0 -1.498430 -1.302138 -3.275110 12 1 0 -2.809278 0.972575 -1.024135 13 1 0 -0.538037 -0.273777 1.660157 14 1 0 -1.030922 1.205568 0.735278 15 1 0 1.060974 0.551996 -1.292942 16 1 0 1.496526 -0.909527 -0.312407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379583 0.000000 3 C 2.439984 1.379590 0.000000 4 C 3.465296 2.773605 2.460699 0.000000 5 C 2.773605 2.352845 2.773612 1.379583 0.000000 6 C 2.460699 2.773612 3.465379 2.439984 1.379590 7 H 1.075200 2.135275 3.388169 4.315745 3.375265 8 H 2.106061 1.076234 2.106110 3.013733 2.366716 9 H 3.013733 2.366716 3.013648 2.106061 1.076234 10 H 2.916830 3.397905 3.826051 2.699975 2.125912 11 H 2.881466 3.375341 4.315847 3.388149 2.135291 12 H 1.076938 2.125979 2.700059 3.825880 3.397830 13 H 3.388149 2.135291 1.075154 2.881466 3.375341 14 H 2.699975 2.125912 1.076918 2.916830 3.397905 15 H 3.825880 3.397830 2.916760 1.076938 2.125979 16 H 4.315745 3.375265 2.881338 1.075200 2.135275 6 7 8 9 10 6 C 0.000000 7 H 2.881338 0.000000 8 H 3.013648 2.456411 0.000000 9 H 2.106110 3.393925 1.888380 0.000000 10 H 1.076918 3.458217 3.873826 3.060665 0.000000 11 H 1.075154 2.904244 3.393889 2.456545 1.812954 12 H 2.916760 1.813065 3.060688 3.873859 2.986111 13 H 4.315847 4.231018 2.456545 3.393889 4.752932 14 H 3.826051 3.730554 3.060665 3.873826 3.902623 15 H 2.700059 4.752769 3.873859 3.060688 2.512442 16 H 3.388169 5.131817 3.393925 2.456411 3.730554 11 12 13 14 15 11 H 0.000000 12 H 3.458256 0.000000 13 H 5.131934 3.730597 0.000000 14 H 4.752932 2.512442 1.812954 0.000000 15 H 3.730597 3.902306 3.458256 2.986111 0.000000 16 H 4.231018 4.752769 2.904244 3.458217 1.813065 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219992 1.230320 -0.198331 2 6 0 -0.000026 1.176423 0.443562 3 6 0 1.219992 1.230379 -0.198243 4 6 0 1.219992 -1.230320 -0.198331 5 6 0 0.000026 -1.176423 0.443562 6 6 0 -1.219992 -1.230379 -0.198243 7 1 0 -2.115538 1.452028 0.353844 8 1 0 -0.000096 0.944190 1.494441 9 1 0 0.000096 -0.944190 1.494441 10 1 0 -1.256211 -1.493168 -1.241977 11 1 0 -2.115480 -1.452217 0.353886 12 1 0 -1.256232 1.492943 -1.242127 13 1 0 2.115480 1.452217 0.353886 14 1 0 1.256211 1.493168 -1.241977 15 1 0 1.256232 -1.492943 -1.242127 16 1 0 2.115538 -1.452028 0.353844 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4457642 3.5343445 2.2867248 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 225.8944264438 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.548298882 A.U. after 12 cycles Convg = 0.5968D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.010162035 -0.004575135 0.007028857 2 6 -0.037799831 0.023652929 0.035082107 3 6 -0.006422738 -0.006733821 -0.009367710 4 6 -0.011077905 -0.005279174 -0.004797289 5 6 0.039938552 -0.000641362 -0.040293216 6 6 0.005509149 -0.003095940 0.011593719 7 1 0.007525904 -0.003253759 -0.007044892 8 1 -0.009910433 0.004487936 0.009429394 9 1 0.010161482 -0.001786779 -0.010041087 10 1 -0.002981053 0.000506260 0.003719531 11 1 -0.007585816 0.001432358 0.007573827 12 1 0.003634304 -0.001581935 -0.002689593 13 1 0.007412580 -0.003296301 -0.007151726 14 1 0.002873529 -0.001663163 -0.003457543 15 1 -0.003745681 0.000383573 0.002960969 16 1 -0.007694076 0.001444313 0.007454652 ------------------------------------------------------------------- Cartesian Forces: Max 0.040293216 RMS 0.012996804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022384097 RMS 0.009056616 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 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00657 0.01194 0.01829 0.01962 0.02400 Eigenvalues --- 0.03420 0.04445 0.05361 0.05572 0.05698 Eigenvalues --- 0.05756 0.05833 0.06299 0.07385 0.07473 Eigenvalues --- 0.07765 0.07824 0.08054 0.08072 0.08275 Eigenvalues --- 0.08403 0.10035 0.12475 0.15810 0.15817 Eigenvalues --- 0.16569 0.17635 0.33232 0.36024 0.36027 Eigenvalues --- 0.36029 0.36029 0.36057 0.36059 0.36059 Eigenvalues --- 0.36064 0.36367 0.39301 0.40017 0.41433 Eigenvalues --- 0.42908 0.519641000.000001000.000001000.00000 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: D18 D39 D15 D40 D36 1 0.22429 0.22429 0.22115 0.22115 0.22101 D19 D16 D37 D12 D38 1 0.22101 0.21787 0.21787 0.20609 0.20609 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06593 0.06593 0.00000 0.05572 2 R2 0.00416 0.00416 -0.01843 0.01194 3 R3 0.00345 0.00345 0.00000 0.01829 4 R4 -0.06592 -0.06592 0.00000 0.01962 5 R5 0.00000 0.00000 0.00778 0.02400 6 R6 0.57338 0.57338 0.00000 0.03420 7 R7 -0.00416 -0.00416 -0.00002 0.04445 8 R8 -0.00345 -0.00345 -0.00903 0.05361 9 R9 -0.06593 -0.06593 0.00002 0.00657 10 R10 -0.00345 -0.00345 0.00028 0.05698 11 R11 -0.00416 -0.00416 0.00000 0.05756 12 R12 0.06592 0.06592 0.00000 0.05833 13 R13 0.00000 0.00000 0.00000 0.06299 14 R14 0.00345 0.00345 0.00006 0.07385 15 R15 0.00416 0.00416 0.00183 0.07473 16 R16 -0.57338 -0.57338 0.00000 0.07765 17 A1 -0.03025 -0.03025 0.00505 0.07824 18 A2 -0.02308 -0.02308 -0.00002 0.08054 19 A3 -0.02220 -0.02220 0.00000 0.08072 20 A4 0.00001 0.00001 0.00000 0.08275 21 A5 -0.01286 -0.01286 0.00007 0.08403 22 A6 0.01285 0.01285 0.00000 0.10035 23 A7 -0.11104 -0.11104 0.00000 0.12475 24 A8 0.03026 0.03026 0.00000 0.15810 25 A9 0.02310 0.02310 0.00000 0.15817 26 A10 -0.04218 -0.04218 -0.01499 0.16569 27 A11 -0.00919 -0.00919 0.00001 0.17635 28 A12 0.02221 0.02221 0.00966 0.33232 29 A13 -0.11104 -0.11104 -0.00160 0.36024 30 A14 -0.00918 -0.00918 0.00000 0.36027 31 A15 -0.04219 -0.04219 -0.00007 0.36029 32 A16 0.02308 0.02308 0.00000 0.36029 33 A17 0.03025 0.03025 0.00000 0.36057 34 A18 0.02220 0.02220 -0.00009 0.36059 35 A19 -0.00001 -0.00001 0.00000 0.36059 36 A20 0.01286 0.01286 -0.00172 0.36064 37 A21 -0.01285 -0.01285 0.00000 0.36367 38 A22 -0.02310 -0.02310 0.00000 0.39301 39 A23 -0.03026 -0.03026 -0.00303 0.40017 40 A24 -0.02221 -0.02221 -0.00003 0.41433 41 A25 0.11104 0.11104 0.00000 0.42908 42 A26 0.04219 0.04219 -0.03100 0.51964 43 A27 0.00918 0.00918 0.000001000.00000 44 A28 0.11104 0.11104 0.000001000.00000 45 A29 0.00919 0.00919 0.000001000.00000 46 A30 0.04218 0.04218 0.000001000.00000 47 D1 0.17050 0.17050 0.000001000.00000 48 D2 0.16946 0.16946 0.000001000.00000 49 D3 -0.01307 -0.01307 0.000001000.00000 50 D4 -0.01410 -0.01410 0.000001000.00000 51 D5 0.05846 0.05846 0.000001000.00000 52 D6 0.17049 0.17049 0.000001000.00000 53 D7 -0.01306 -0.01306 0.000001000.00000 54 D8 0.05746 0.05746 0.000001000.00000 55 D9 0.16949 0.16949 0.000001000.00000 56 D10 -0.01407 -0.01407 0.000001000.00000 57 D11 0.00000 0.00000 0.000001000.00000 58 D12 -0.00668 -0.00668 0.000001000.00000 59 D13 -0.00305 -0.00305 0.000001000.00000 60 D14 0.00304 0.00304 0.000001000.00000 61 D15 -0.00364 -0.00364 0.000001000.00000 62 D16 -0.00001 -0.00001 0.000001000.00000 63 D17 0.00667 0.00667 0.000001000.00000 64 D18 -0.00001 -0.00001 0.000001000.00000 65 D19 0.00362 0.00362 0.000001000.00000 66 D20 -0.05847 -0.05847 0.000001000.00000 67 D21 -0.05743 -0.05743 0.000001000.00000 68 D22 0.01307 0.01307 0.000001000.00000 69 D23 0.01410 0.01410 0.000001000.00000 70 D24 -0.17050 -0.17050 0.000001000.00000 71 D25 -0.16946 -0.16946 0.000001000.00000 72 D26 0.01306 0.01306 0.000001000.00000 73 D27 -0.17049 -0.17049 0.000001000.00000 74 D28 0.01407 0.01407 0.000001000.00000 75 D29 -0.16949 -0.16949 0.000001000.00000 76 D30 0.05847 0.05847 0.000001000.00000 77 D31 0.05743 0.05743 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00667 -0.00667 0.000001000.00000 80 D34 -0.00304 -0.00304 0.000001000.00000 81 D35 0.00305 0.00305 0.000001000.00000 82 D36 -0.00362 -0.00362 0.000001000.00000 83 D37 0.00001 0.00001 0.000001000.00000 84 D38 0.00668 0.00668 0.000001000.00000 85 D39 0.00001 0.00001 0.000001000.00000 86 D40 0.00364 0.00364 0.000001000.00000 87 D41 -0.05846 -0.05846 0.000001000.00000 88 D42 -0.05746 -0.05746 0.000001000.00000 RFO step: Lambda0=5.572014862D-02 Lambda=-1.76800113D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.779 Iteration 1 RMS(Cart)= 0.07287140 RMS(Int)= 0.00343665 Iteration 2 RMS(Cart)= 0.00416820 RMS(Int)= 0.00115913 Iteration 3 RMS(Cart)= 0.00002224 RMS(Int)= 0.00115901 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00115901 ClnCor: largest displacement from symmetrization is 4.92D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60703 -0.01535 0.00000 0.00602 0.00602 2.61305 R2 2.03183 -0.00182 0.00000 -0.00149 -0.00149 2.03034 R3 2.03512 -0.00177 0.00000 -0.00290 -0.00290 2.03221 R4 2.60705 -0.01535 0.00000 0.00459 0.00459 2.61163 R5 2.03379 -0.00445 0.00000 -0.00259 -0.00259 2.03120 R6 4.65005 0.01607 0.00000 -0.13958 -0.14448 4.50557 R7 2.03175 -0.00179 0.00000 -0.00155 -0.00222 2.02952 R8 2.03508 -0.00175 0.00000 -0.00299 -0.00340 2.03168 R9 2.60703 -0.01535 0.00000 0.00489 0.00602 2.61305 R10 2.03512 -0.00177 0.00000 -0.00296 -0.00290 2.03221 R11 2.03183 -0.00182 0.00000 -0.00156 -0.00149 2.03034 R12 2.60705 -0.01535 0.00000 0.00571 0.00459 2.61163 R13 2.03379 -0.00445 0.00000 -0.00259 -0.00259 2.03120 R14 2.03508 -0.00175 0.00000 -0.00293 -0.00340 2.03168 R15 2.03175 -0.00179 0.00000 -0.00148 -0.00222 2.02952 R16 4.65005 0.01607 0.00000 -0.14937 -0.14448 4.50557 A1 2.10093 -0.00083 0.00000 0.01179 0.01220 2.11313 A2 2.08317 -0.00114 0.00000 0.00043 0.00139 2.08456 A3 2.00362 0.00369 0.00000 0.00924 0.00654 2.01016 A4 2.17006 0.00518 0.00000 -0.03067 -0.03154 2.13852 A5 2.05183 -0.00328 0.00000 0.00997 0.00889 2.06072 A6 2.05189 -0.00329 0.00000 0.01016 0.00909 2.06098 A7 1.53169 0.01201 0.00000 0.06250 0.06490 1.59660 A8 2.10101 -0.00084 0.00000 0.01230 0.01305 2.11407 A9 2.08308 -0.00113 0.00000 0.00115 0.00259 2.08567 A10 1.77864 0.00055 0.00000 -0.04436 -0.04801 1.73063 A11 1.81727 -0.01689 0.00000 -0.06951 -0.07283 1.74444 A12 2.00353 0.00370 0.00000 0.01000 0.00779 2.01132 A13 1.53170 0.01201 0.00000 0.06278 0.06686 1.59856 A14 1.81718 -0.01688 0.00000 -0.06889 -0.06962 1.74755 A15 1.77847 0.00055 0.00000 -0.04376 -0.04501 1.73345 A16 2.08317 -0.00114 0.00000 0.00082 0.00139 2.08456 A17 2.10093 -0.00083 0.00000 0.01231 0.01220 2.11313 A18 2.00362 0.00369 0.00000 0.00962 0.00654 2.01016 A19 2.17006 0.00518 0.00000 -0.03067 -0.03154 2.13852 A20 2.05183 -0.00328 0.00000 0.01019 0.00889 2.06072 A21 2.05189 -0.00329 0.00000 0.00994 0.00909 2.06098 A22 2.08308 -0.00113 0.00000 0.00075 0.00259 2.08567 A23 2.10101 -0.00084 0.00000 0.01178 0.01305 2.11407 A24 2.00353 0.00370 0.00000 0.00962 0.00779 2.01132 A25 1.53170 0.01201 0.00000 0.06468 0.06686 1.59856 A26 1.77847 0.00055 0.00000 -0.04304 -0.04501 1.73345 A27 1.81718 -0.01688 0.00000 -0.06874 -0.06962 1.74755 A28 1.53169 0.01201 0.00000 0.06440 0.06490 1.59660 A29 1.81727 -0.01689 0.00000 -0.06936 -0.07283 1.74444 A30 1.77864 0.00055 0.00000 -0.04364 -0.04801 1.73063 D1 -2.84942 -0.01471 0.00000 -0.13392 -0.13306 -2.98248 D2 0.44308 -0.00332 0.00000 -0.05102 -0.05076 0.39232 D3 -0.18679 -0.00967 0.00000 -0.08100 -0.08087 -0.26767 D4 3.10571 0.00173 0.00000 0.00189 0.00143 3.10714 D5 -1.64492 0.02238 0.00000 0.12425 0.12362 -1.52130 D6 2.84931 0.01471 0.00000 0.13773 0.13883 2.98813 D7 0.18697 0.00966 0.00000 0.07999 0.07736 0.26432 D8 1.34576 0.01099 0.00000 0.04133 0.04128 1.38705 D9 -0.44320 0.00332 0.00000 0.05481 0.05649 -0.38671 D10 -3.10554 -0.00173 0.00000 -0.00293 -0.00498 -3.11051 D11 -0.00007 0.00000 0.00000 0.00015 0.00019 0.00012 D12 2.08978 0.00037 0.00000 0.01098 0.00981 2.09959 D13 -2.10478 -0.00185 0.00000 -0.02292 -0.02190 -2.12669 D14 2.10473 0.00185 0.00000 0.02310 0.02236 2.12710 D15 -2.08860 0.00222 0.00000 0.03394 0.03198 -2.05662 D16 0.00002 0.00000 0.00000 0.00003 0.00027 0.00029 D17 -2.08983 -0.00037 0.00000 -0.01090 -0.00980 -2.09963 D18 0.00002 0.00000 0.00000 -0.00006 -0.00018 -0.00016 D19 2.08864 -0.00222 0.00000 -0.03397 -0.03189 2.05674 D20 1.64500 -0.02238 0.00000 -0.12420 -0.12246 1.52254 D21 -1.34568 -0.01099 0.00000 -0.04128 -0.04016 -1.38584 D22 -0.18679 -0.00967 0.00000 -0.08078 -0.08087 -0.26767 D23 3.10571 0.00173 0.00000 0.00214 0.00143 3.10714 D24 -2.84942 -0.01471 0.00000 -0.13683 -0.13306 -2.98248 D25 0.44308 -0.00332 0.00000 -0.05391 -0.05076 0.39232 D26 0.18697 0.00966 0.00000 0.08021 0.07736 0.26432 D27 2.84931 0.01471 0.00000 0.13482 0.13883 2.98813 D28 -3.10554 -0.00173 0.00000 -0.00269 -0.00498 -3.11051 D29 -0.44320 0.00332 0.00000 0.05192 0.05649 -0.38671 D30 1.64500 -0.02238 0.00000 -0.12320 -0.12246 1.52254 D31 -1.34568 -0.01099 0.00000 -0.04030 -0.04016 -1.38584 D32 -0.00007 0.00000 0.00000 0.00015 0.00019 0.00012 D33 -2.08983 -0.00037 0.00000 -0.01101 -0.00980 -2.09963 D34 2.10473 0.00185 0.00000 0.02305 0.02236 2.12710 D35 -2.10478 -0.00185 0.00000 -0.02287 -0.02190 -2.12669 D36 2.08864 -0.00222 0.00000 -0.03403 -0.03189 2.05674 D37 0.00002 0.00000 0.00000 0.00003 0.00027 0.00029 D38 2.08978 0.00037 0.00000 0.01110 0.00981 2.09959 D39 0.00002 0.00000 0.00000 -0.00006 -0.00018 -0.00016 D40 -2.08860 0.00222 0.00000 0.03400 0.03198 -2.05662 D41 -1.64492 0.02238 0.00000 0.12325 0.12362 -1.52130 D42 1.34576 0.01099 0.00000 0.04035 0.04128 1.38705 Item Value Threshold Converged? Maximum Force 0.022384 0.000450 NO RMS Force 0.009057 0.000300 NO Maximum Displacement 0.176533 0.001800 NO RMS Displacement 0.074017 0.001200 NO Predicted change in Energy=-2.467813D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.660967 -0.107667 -0.968153 2 6 0 -1.889596 -0.631382 0.053003 3 6 0 -0.947018 0.117748 0.731474 4 6 0 0.723411 -0.404018 -0.887802 5 6 0 -0.167788 -1.169589 -1.616990 6 6 0 -0.990569 -0.629773 -2.587351 7 1 0 -3.483441 -0.661524 -1.381842 8 1 0 -1.873197 -1.698820 0.178057 9 1 0 -0.376086 -2.166896 -1.274471 10 1 0 -0.785811 0.354958 -2.967160 11 1 0 -1.571515 -1.258947 -3.235478 12 1 0 -2.718726 0.958876 -1.093199 13 1 0 -0.460142 -0.265221 1.608807 14 1 0 -0.960659 1.189344 0.645616 15 1 0 0.972238 0.585239 -1.228303 16 1 0 1.451777 -0.862721 -0.244812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382769 0.000000 3 C 2.424286 1.382017 0.000000 4 C 3.398278 2.786506 2.384246 0.000000 5 C 2.786506 2.458286 2.789215 1.382769 0.000000 6 C 2.384246 2.789215 3.402247 2.424286 1.382017 7 H 1.074412 2.144768 3.392169 4.243582 3.362586 8 H 2.113326 1.074862 2.112816 3.091106 2.531936 9 H 3.091106 2.531936 3.093441 2.113326 1.074862 10 H 2.779616 3.363420 3.709738 2.679091 2.128182 11 H 2.766426 3.362903 4.245231 3.392517 2.144280 12 H 1.075400 2.128417 2.678783 3.707826 3.363333 13 H 3.392517 2.144280 1.073977 2.766426 3.362903 14 H 2.679091 2.128182 1.075117 2.779616 3.363420 15 H 3.707826 3.363333 2.782592 1.075400 2.128417 16 H 4.243582 3.362586 2.769236 1.074412 2.144768 6 7 8 9 10 6 C 0.000000 7 H 2.769236 0.000000 8 H 3.093441 2.470254 0.000000 9 H 2.112816 3.454465 2.137820 0.000000 10 H 1.075117 3.289936 3.910602 3.064771 0.000000 11 H 1.073977 2.729165 3.454956 2.469609 1.814942 12 H 2.782592 1.814883 3.065022 3.910406 2.759095 13 H 4.245231 4.270992 2.469609 3.454956 4.629272 14 H 3.709738 3.728368 3.064771 3.910602 3.711997 15 H 2.678783 4.629370 3.910406 3.065022 2.483423 16 H 3.392169 5.068500 3.454465 2.470254 3.728368 11 12 13 14 15 11 H 0.000000 12 H 3.290013 0.000000 13 H 5.068504 3.728331 0.000000 14 H 4.629272 2.483423 1.814942 0.000000 15 H 3.728331 3.712286 3.290013 2.759095 0.000000 16 H 4.270992 4.629370 2.729165 3.289936 1.814883 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212142 1.190708 -0.201542 2 6 0 0.000338 1.229143 0.462134 3 6 0 1.212142 1.193538 -0.201367 4 6 0 1.212142 -1.190708 -0.201542 5 6 0 -0.000338 -1.229143 0.462134 6 6 0 -1.212142 -1.193538 -0.201367 7 1 0 -2.135395 1.364739 0.319686 8 1 0 0.000463 1.068910 1.524987 9 1 0 -0.000463 -1.068910 1.524987 10 1 0 -1.241803 -1.379368 -1.259886 11 1 0 -2.135597 -1.364426 0.319647 12 1 0 -1.241621 1.379727 -1.259790 13 1 0 2.135597 1.364426 0.319647 14 1 0 1.241803 1.379368 -1.259886 15 1 0 1.241621 -1.379727 -1.259790 16 1 0 2.135395 -1.364739 0.319686 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4452041 3.5964322 2.3280552 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 226.4968061056 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.572110133 A.U. after 12 cycles Convg = 0.2046D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.011245630 -0.008666491 0.003809996 2 6 -0.025194001 0.027035918 0.021165371 3 6 -0.001866576 -0.010420698 -0.010463905 4 6 -0.012733519 -0.007342460 -0.000184671 5 6 0.028684172 0.010516586 -0.029669365 6 6 0.000424203 -0.005098514 0.013978325 7 1 0.004946847 -0.002444301 -0.002789453 8 1 -0.006254102 0.002189122 0.006034572 9 1 0.006296418 -0.001733817 -0.006137678 10 1 -0.001409074 0.000370078 0.002174209 11 1 -0.003258845 -0.000045477 0.004897448 12 1 0.002319890 -0.000909820 -0.001429683 13 1 0.003003252 -0.002704569 -0.004274684 14 1 0.001364661 -0.000847936 -0.002065995 15 1 -0.002384857 0.000210812 0.001587977 16 1 -0.005184101 -0.000108432 0.003367535 ------------------------------------------------------------------- Cartesian Forces: Max 0.029669365 RMS 0.010040683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016238752 RMS 0.006538661 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 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00639 0.01550 0.01771 0.02001 0.02346 Eigenvalues --- 0.03636 0.04651 0.05506 0.05674 0.05805 Eigenvalues --- 0.05894 0.06096 0.06659 0.07325 0.07571 Eigenvalues --- 0.07719 0.07739 0.07813 0.07907 0.08444 Eigenvalues --- 0.08875 0.09574 0.13142 0.15541 0.15557 Eigenvalues --- 0.16565 0.17820 0.33191 0.36027 0.36027 Eigenvalues --- 0.36029 0.36029 0.36057 0.36059 0.36059 Eigenvalues --- 0.36064 0.36367 0.39281 0.40204 0.41339 Eigenvalues --- 0.42935 0.519961000.000001000.000001000.00000 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: D18 D39 D15 D40 D36 1 0.22255 0.22255 0.22012 0.22012 0.21998 D19 D16 D37 D38 D12 1 0.21998 0.21755 0.21755 0.20731 0.20731 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.06590 0.06590 0.00000 0.05506 2 R2 0.00416 0.00416 -0.01425 0.01550 3 R3 0.00346 0.00346 0.00000 0.01771 4 R4 -0.06581 -0.06581 0.00000 0.02001 5 R5 0.00000 0.00000 0.00431 0.02346 6 R6 0.57356 0.57356 0.00000 0.03636 7 R7 -0.00416 -0.00416 -0.00016 0.04651 8 R8 -0.00346 -0.00346 0.00001 0.00639 9 R9 -0.06590 -0.06590 0.00000 0.05674 10 R10 -0.00346 -0.00346 -0.00141 0.05805 11 R11 -0.00416 -0.00416 0.00715 0.05894 12 R12 0.06581 0.06581 0.00000 0.06096 13 R13 0.00000 0.00000 0.00000 0.06659 14 R14 0.00346 0.00346 -0.00228 0.07325 15 R15 0.00416 0.00416 0.00003 0.07571 16 R16 -0.57356 -0.57356 0.00000 0.07719 17 A1 -0.02923 -0.02923 0.00018 0.07739 18 A2 -0.01940 -0.01940 0.00149 0.07813 19 A3 -0.01829 -0.01829 0.00000 0.07907 20 A4 0.00012 0.00012 0.00000 0.08444 21 A5 -0.01282 -0.01282 0.00095 0.08875 22 A6 0.01271 0.01271 0.00000 0.09574 23 A7 -0.10906 -0.10906 0.00000 0.13142 24 A8 0.02860 0.02860 0.00001 0.15541 25 A9 0.01890 0.01890 0.00000 0.15557 26 A10 -0.04109 -0.04109 -0.01014 0.16565 27 A11 -0.01016 -0.01016 -0.00010 0.17820 28 A12 0.01792 0.01792 0.00620 0.33191 29 A13 -0.10923 -0.10923 -0.00079 0.36027 30 A14 -0.01023 -0.01023 0.00000 0.36027 31 A15 -0.04112 -0.04112 -0.00013 0.36029 32 A16 0.01940 0.01940 0.00000 0.36029 33 A17 0.02923 0.02923 0.00000 0.36057 34 A18 0.01829 0.01829 -0.00016 0.36059 35 A19 -0.00012 -0.00012 0.00000 0.36059 36 A20 0.01282 0.01282 -0.00113 0.36064 37 A21 -0.01271 -0.01271 0.00000 0.36367 38 A22 -0.01890 -0.01890 0.00000 0.39281 39 A23 -0.02860 -0.02860 0.00031 0.40204 40 A24 -0.01792 -0.01792 -0.00026 0.41339 41 A25 0.10923 0.10923 0.00000 0.42935 42 A26 0.04112 0.04112 -0.02267 0.51996 43 A27 0.01023 0.01023 0.000001000.00000 44 A28 0.10906 0.10906 0.000001000.00000 45 A29 0.01016 0.01016 0.000001000.00000 46 A30 0.04109 0.04109 0.000001000.00000 47 D1 0.17161 0.17161 0.000001000.00000 48 D2 0.16995 0.16995 0.000001000.00000 49 D3 -0.01288 -0.01288 0.000001000.00000 50 D4 -0.01454 -0.01454 0.000001000.00000 51 D5 0.05973 0.05973 0.000001000.00000 52 D6 0.17165 0.17165 0.000001000.00000 53 D7 -0.01298 -0.01298 0.000001000.00000 54 D8 0.05815 0.05815 0.000001000.00000 55 D9 0.17007 0.17007 0.000001000.00000 56 D10 -0.01456 -0.01456 0.000001000.00000 57 D11 0.00002 0.00002 0.000001000.00000 58 D12 -0.00586 -0.00586 0.000001000.00000 59 D13 -0.00134 -0.00134 0.000001000.00000 60 D14 0.00141 0.00141 0.000001000.00000 61 D15 -0.00447 -0.00447 0.000001000.00000 62 D16 0.00006 0.00006 0.000001000.00000 63 D17 0.00582 0.00582 0.000001000.00000 64 D18 -0.00007 -0.00007 0.000001000.00000 65 D19 0.00446 0.00446 0.000001000.00000 66 D20 -0.05981 -0.05981 0.000001000.00000 67 D21 -0.05816 -0.05816 0.000001000.00000 68 D22 0.01288 0.01288 0.000001000.00000 69 D23 0.01454 0.01454 0.000001000.00000 70 D24 -0.17161 -0.17161 0.000001000.00000 71 D25 -0.16995 -0.16995 0.000001000.00000 72 D26 0.01298 0.01298 0.000001000.00000 73 D27 -0.17165 -0.17165 0.000001000.00000 74 D28 0.01456 0.01456 0.000001000.00000 75 D29 -0.17007 -0.17007 0.000001000.00000 76 D30 0.05981 0.05981 0.000001000.00000 77 D31 0.05816 0.05816 0.000001000.00000 78 D32 -0.00002 -0.00002 0.000001000.00000 79 D33 -0.00582 -0.00582 0.000001000.00000 80 D34 -0.00141 -0.00141 0.000001000.00000 81 D35 0.00134 0.00134 0.000001000.00000 82 D36 -0.00446 -0.00446 0.000001000.00000 83 D37 -0.00006 -0.00006 0.000001000.00000 84 D38 0.00586 0.00586 0.000001000.00000 85 D39 0.00007 0.00007 0.000001000.00000 86 D40 0.00447 0.00447 0.000001000.00000 87 D41 -0.05973 -0.05973 0.000001000.00000 88 D42 -0.05815 -0.05815 0.000001000.00000 RFO step: Lambda0=5.505695212D-02 Lambda=-1.07958415D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.807 Iteration 1 RMS(Cart)= 0.06405908 RMS(Int)= 0.00241173 Iteration 2 RMS(Cart)= 0.00331706 RMS(Int)= 0.00061495 Iteration 3 RMS(Cart)= 0.00001250 RMS(Int)= 0.00061488 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061488 ClnCor: largest displacement from symmetrization is 5.48D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 -0.01437 0.00000 -0.00633 -0.00634 2.60672 R2 2.03034 -0.00145 0.00000 -0.00194 -0.00194 2.02841 R3 2.03221 -0.00086 0.00000 -0.00127 -0.00127 2.03094 R4 2.61163 -0.01393 0.00000 -0.00733 -0.00733 2.60431 R5 2.03120 -0.00157 0.00000 0.00191 0.00191 2.03311 R6 4.50557 0.00740 0.00000 -0.16131 -0.16678 4.33879 R7 2.02952 -0.00117 0.00000 -0.00174 -0.00239 2.02714 R8 2.03168 -0.00070 0.00000 -0.00124 -0.00152 2.03016 R9 2.61305 -0.01437 0.00000 -0.00759 -0.00634 2.60672 R10 2.03221 -0.00086 0.00000 -0.00133 -0.00127 2.03094 R11 2.03034 -0.00145 0.00000 -0.00201 -0.00194 2.02841 R12 2.61163 -0.01393 0.00000 -0.00608 -0.00733 2.60431 R13 2.03120 -0.00157 0.00000 0.00191 0.00191 2.03311 R14 2.03168 -0.00070 0.00000 -0.00117 -0.00152 2.03016 R15 2.02952 -0.00117 0.00000 -0.00166 -0.00239 2.02714 R16 4.50557 0.00740 0.00000 -0.17224 -0.16678 4.33879 A1 2.11313 -0.00125 0.00000 -0.00081 -0.00091 2.11223 A2 2.08456 -0.00038 0.00000 -0.00192 -0.00092 2.08364 A3 2.01016 0.00226 0.00000 0.00708 0.00605 2.01621 A4 2.13852 0.00327 0.00000 -0.02433 -0.02505 2.11346 A5 2.06072 -0.00239 0.00000 0.00416 0.00310 2.06382 A6 2.06098 -0.00245 0.00000 0.00433 0.00327 2.06425 A7 1.59660 0.00880 0.00000 0.06237 0.06358 1.66018 A8 2.11407 -0.00123 0.00000 -0.00060 -0.00016 2.11391 A9 2.08567 -0.00047 0.00000 -0.00140 0.00022 2.08588 A10 1.73063 0.00129 0.00000 -0.01979 -0.02255 1.70808 A11 1.74444 -0.01191 0.00000 -0.05934 -0.06228 1.68216 A12 2.01132 0.00221 0.00000 0.00756 0.00700 2.01832 A13 1.59856 0.00869 0.00000 0.06175 0.06488 1.66344 A14 1.74755 -0.01208 0.00000 -0.05907 -0.05917 1.68838 A15 1.73345 0.00129 0.00000 -0.01925 -0.01934 1.71412 A16 2.08456 -0.00038 0.00000 -0.00155 -0.00092 2.08364 A17 2.11313 -0.00125 0.00000 -0.00026 -0.00091 2.11223 A18 2.01016 0.00226 0.00000 0.00743 0.00605 2.01621 A19 2.13852 0.00327 0.00000 -0.02434 -0.02505 2.11346 A20 2.06072 -0.00239 0.00000 0.00440 0.00310 2.06382 A21 2.06098 -0.00245 0.00000 0.00409 0.00327 2.06425 A22 2.08567 -0.00047 0.00000 -0.00176 0.00022 2.08588 A23 2.11407 -0.00123 0.00000 -0.00114 -0.00016 2.11391 A24 2.01132 0.00221 0.00000 0.00722 0.00700 2.01832 A25 1.59856 0.00869 0.00000 0.06383 0.06488 1.66344 A26 1.73345 0.00129 0.00000 -0.01846 -0.01934 1.71412 A27 1.74755 -0.01208 0.00000 -0.05887 -0.05917 1.68838 A28 1.59660 0.00880 0.00000 0.06444 0.06358 1.66018 A29 1.74444 -0.01191 0.00000 -0.05915 -0.06228 1.68216 A30 1.73063 0.00129 0.00000 -0.01900 -0.02255 1.70808 D1 -2.98248 -0.00951 0.00000 -0.09584 -0.09537 -3.07785 D2 0.39232 -0.00128 0.00000 -0.01738 -0.01728 0.37504 D3 -0.26767 -0.00727 0.00000 -0.08244 -0.08240 -0.35007 D4 3.10714 0.00097 0.00000 -0.00399 -0.00431 3.10283 D5 -1.52130 0.01610 0.00000 0.11413 0.11373 -1.40757 D6 2.98813 0.00929 0.00000 0.09874 0.10040 3.08854 D7 0.26432 0.00737 0.00000 0.08163 0.07882 0.34314 D8 1.38705 0.00787 0.00000 0.03564 0.03560 1.42264 D9 -0.38671 0.00106 0.00000 0.02025 0.02227 -0.36443 D10 -3.11051 -0.00085 0.00000 0.00314 0.00069 -3.10983 D11 0.00012 -0.00004 0.00000 0.00019 0.00024 0.00036 D12 2.09959 -0.00013 0.00000 0.00432 0.00346 2.10305 D13 -2.12669 -0.00076 0.00000 -0.00995 -0.00986 -2.13655 D14 2.12710 0.00069 0.00000 0.00984 0.00996 2.13706 D15 -2.05662 0.00059 0.00000 0.01397 0.01319 -2.04343 D16 0.00029 -0.00003 0.00000 -0.00030 -0.00014 0.00016 D17 -2.09963 0.00011 0.00000 -0.00413 -0.00331 -2.10294 D18 -0.00016 0.00001 0.00000 0.00000 -0.00008 -0.00025 D19 2.05674 -0.00062 0.00000 -0.01427 -0.01340 2.04334 D20 1.52254 -0.01624 0.00000 -0.11478 -0.11316 1.40938 D21 -1.38584 -0.00801 0.00000 -0.03630 -0.03507 -1.42091 D22 -0.26767 -0.00727 0.00000 -0.08220 -0.08240 -0.35007 D23 3.10714 0.00097 0.00000 -0.00371 -0.00431 3.10283 D24 -2.98248 -0.00951 0.00000 -0.09911 -0.09537 -3.07785 D25 0.39232 -0.00128 0.00000 -0.02062 -0.01728 0.37504 D26 0.26432 0.00737 0.00000 0.08188 0.07882 0.34314 D27 2.98813 0.00929 0.00000 0.09547 0.10040 3.08854 D28 -3.11051 -0.00085 0.00000 0.00341 0.00069 -3.10983 D29 -0.38671 0.00106 0.00000 0.01701 0.02227 -0.36443 D30 1.52254 -0.01624 0.00000 -0.11365 -0.11316 1.40938 D31 -1.38584 -0.00801 0.00000 -0.03519 -0.03507 -1.42091 D32 0.00012 -0.00004 0.00000 0.00019 0.00024 0.00036 D33 -2.09963 0.00011 0.00000 -0.00424 -0.00331 -2.10294 D34 2.12710 0.00069 0.00000 0.00981 0.00996 2.13706 D35 -2.12669 -0.00076 0.00000 -0.00992 -0.00986 -2.13655 D36 2.05674 -0.00062 0.00000 -0.01436 -0.01340 2.04334 D37 0.00029 -0.00003 0.00000 -0.00030 -0.00014 0.00016 D38 2.09959 -0.00013 0.00000 0.00443 0.00346 2.10305 D39 -0.00016 0.00001 0.00000 0.00000 -0.00008 -0.00025 D40 -2.05662 0.00059 0.00000 0.01405 0.01319 -2.04343 D41 -1.52130 0.01610 0.00000 0.11299 0.11373 -1.40757 D42 1.38705 0.00787 0.00000 0.03453 0.03560 1.42264 Item Value Threshold Converged? Maximum Force 0.016239 0.000450 NO RMS Force 0.006539 0.000300 NO Maximum Displacement 0.162342 0.001800 NO RMS Displacement 0.064848 0.001200 NO Predicted change in Energy=-1.510344D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.621583 -0.120252 -0.990203 2 6 0 -1.921246 -0.627978 0.084285 3 6 0 -0.925674 0.103717 0.694801 4 6 0 0.683338 -0.398852 -0.864071 5 6 0 -0.137299 -1.185488 -1.645443 6 6 0 -1.012570 -0.622803 -2.549079 7 1 0 -3.435242 -0.666453 -1.428137 8 1 0 -1.952102 -1.689532 0.256495 9 1 0 -0.299953 -2.206014 -1.346153 10 1 0 -0.851937 0.385219 -2.884098 11 1 0 -1.616107 -1.234691 -3.190991 12 1 0 -2.632818 0.941192 -1.158288 13 1 0 -0.413790 -0.270538 1.560031 14 1 0 -0.893602 1.169093 0.560286 15 1 0 0.887214 0.612433 -1.165368 16 1 0 1.405338 -0.838858 -0.202804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379415 0.000000 3 C 2.401148 1.378140 0.000000 4 C 3.319041 2.781319 2.295991 0.000000 5 C 2.781319 2.546614 2.785736 1.379415 0.000000 6 C 2.295991 2.785736 3.325378 2.401148 1.378140 7 H 1.073388 2.140347 3.376087 4.165631 3.345601 8 H 2.113079 1.075874 2.112205 3.141189 2.676741 9 H 3.141189 2.676741 3.145136 2.113079 1.075874 10 H 2.640830 3.313803 3.590710 2.655626 2.124169 11 H 2.663912 3.344944 4.167423 3.376483 2.139629 12 H 1.074729 2.124293 2.655117 3.588756 3.314770 13 H 3.376483 2.139629 1.072714 2.663912 3.344944 14 H 2.655626 2.124169 1.074313 2.640830 3.313803 15 H 3.588756 3.314770 2.646806 1.074729 2.124293 16 H 4.165631 3.345601 2.669786 1.073388 2.140347 6 7 8 9 10 6 C 0.000000 7 H 2.669786 0.000000 8 H 3.145136 2.466654 0.000000 9 H 2.112205 3.493853 2.358990 0.000000 10 H 1.074313 3.146315 3.921515 3.063405 0.000000 11 H 1.072714 2.596113 3.493556 2.465595 1.817209 12 H 2.646806 1.816927 3.063608 3.922048 2.541468 13 H 4.167423 4.267912 2.465595 3.493556 4.513566 14 H 3.590710 3.712545 3.063405 3.921515 3.532701 15 H 2.655117 4.515332 3.922048 3.063608 2.455669 16 H 3.376087 4.996236 3.493853 2.466654 3.712545 11 12 13 14 15 11 H 0.000000 12 H 3.146434 0.000000 13 H 4.994735 3.712363 0.000000 14 H 4.513566 2.455669 1.817209 0.000000 15 H 3.712363 3.535358 3.146434 2.541468 0.000000 16 H 4.267912 4.515332 2.596113 3.146315 1.816927 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566324 1.559899 -0.200728 2 6 0 0.566324 1.140433 0.465561 3 6 0 1.586704 0.496894 -0.200738 4 6 0 0.566324 -1.559899 -0.200728 5 6 0 -0.566324 -1.140433 0.465561 6 6 0 -1.586704 -0.496894 -0.200738 7 1 0 -1.334203 2.111988 0.306934 8 1 0 0.524830 1.056296 1.537337 9 1 0 -0.524830 -1.056296 1.537337 10 1 0 -1.664308 -0.591671 -1.268044 11 1 0 -2.488222 -0.213532 0.306892 12 1 0 -0.534589 1.684905 -1.267690 13 1 0 2.488222 0.213532 0.306892 14 1 0 1.664308 0.591671 -1.268044 15 1 0 0.534589 -1.684905 -1.267690 16 1 0 1.334203 -2.111988 0.306934 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4973376 3.6880793 2.3850118 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 228.0854239958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.586922513 A.U. after 12 cycles Convg = 0.7619D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.006910753 -0.008801801 -0.001202293 2 6 -0.015511024 0.020960118 0.011651384 3 6 0.003921567 -0.009357262 -0.006739609 4 6 -0.008293968 -0.006080904 0.004572572 5 6 0.018471329 0.010891292 -0.018864330 6 6 -0.005231005 -0.004731648 0.009930128 7 1 0.002065949 -0.001232630 -0.000909556 8 1 -0.005036041 0.002358620 0.004782833 9 1 0.005177648 -0.000834990 -0.005127868 10 1 -0.000324800 -0.000069501 0.000393311 11 1 -0.001029330 -0.000487702 0.001659031 12 1 0.000689448 -0.000546437 -0.000579301 13 1 0.000861135 -0.001321994 -0.001249215 14 1 0.000291697 -0.000286669 -0.000312654 15 1 -0.000751034 -0.000116203 0.000729360 16 1 -0.002212324 -0.000342288 0.001266206 ------------------------------------------------------------------- Cartesian Forces: Max 0.020960118 RMS 0.006941865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011641760 RMS 0.004284406 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00625 0.01406 0.01679 0.02043 0.02456 Eigenvalues --- 0.03869 0.04444 0.04905 0.05694 0.05863 Eigenvalues --- 0.06164 0.06240 0.06977 0.07144 0.07330 Eigenvalues --- 0.07803 0.07823 0.07877 0.07910 0.08766 Eigenvalues --- 0.09108 0.09234 0.13957 0.15202 0.15224 Eigenvalues --- 0.16621 0.18115 0.33142 0.36027 0.36029 Eigenvalues --- 0.36029 0.36029 0.36059 0.36059 0.36059 Eigenvalues --- 0.36067 0.36367 0.39254 0.40349 0.41271 Eigenvalues --- 0.43533 0.519641000.000001000.000001000.00000 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: D39 D18 D40 D15 D36 1 0.22121 0.22121 0.21892 0.21892 0.21883 D19 D16 D37 D33 D17 1 0.21883 0.21653 0.21653 0.20851 0.20851 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8806 Tangent TS vect // Eig F Eigenval 1 R1 0.06581 0.00035 0.00000 0.04444 2 R2 0.00417 0.00000 -0.01973 0.01406 3 R3 0.00346 0.00000 0.00000 0.01679 4 R4 -0.06568 0.00006 0.00000 0.02043 5 R5 0.00000 0.00000 0.00719 0.02456 6 R6 0.57412 0.41682 0.00000 0.03869 7 R7 -0.00417 0.00000 0.00000 0.00625 8 R8 -0.00346 0.00000 -0.00061 0.04905 9 R9 -0.06581 -0.00035 0.00000 0.05694 10 R10 -0.00346 0.00000 -0.00003 0.05863 11 R11 -0.00417 0.00000 -0.00881 0.06164 12 R12 0.06568 -0.00006 0.00000 0.06240 13 R13 0.00000 0.00000 0.00000 0.06977 14 R14 0.00346 0.00000 -0.00360 0.07144 15 R15 0.00417 0.00000 0.00044 0.07330 16 R16 -0.57412 -0.41682 0.00000 0.07803 17 A1 -0.03114 0.02117 -0.00009 0.07823 18 A2 -0.01763 -0.04749 0.00000 0.07877 19 A3 -0.01631 -0.03590 -0.00010 0.07910 20 A4 0.00020 0.00074 0.00000 0.08766 21 A5 -0.01255 0.01280 0.00000 0.09108 22 A6 0.01237 -0.01389 0.00119 0.09234 23 A7 -0.10819 -0.07988 0.00000 0.13957 24 A8 0.02994 -0.02128 0.00002 0.15202 25 A9 0.01665 0.04705 0.00000 0.15224 26 A10 -0.04127 -0.11989 -0.01253 0.16621 27 A11 -0.01062 0.04501 -0.00028 0.18115 28 A12 0.01557 0.03465 0.01182 0.33142 29 A13 -0.10847 -0.08076 -0.00063 0.36027 30 A14 -0.01078 0.04604 -0.00027 0.36029 31 A15 -0.04133 -0.11786 0.00000 0.36029 32 A16 0.01763 0.04749 0.00000 0.36029 33 A17 0.03114 -0.02117 -0.00045 0.36059 34 A18 0.01631 0.03590 0.00000 0.36059 35 A19 -0.00020 -0.00074 0.00000 0.36059 36 A20 0.01255 -0.01280 -0.00065 0.36067 37 A21 -0.01237 0.01389 0.00000 0.36367 38 A22 -0.01665 -0.04705 0.00000 0.39254 39 A23 -0.02994 0.02128 -0.00578 0.40349 40 A24 -0.01557 -0.03465 -0.00083 0.41271 41 A25 0.10847 0.08076 0.00000 0.43533 42 A26 0.04133 0.11786 -0.02738 0.51964 43 A27 0.01078 -0.04604 0.000001000.00000 44 A28 0.10819 0.07988 0.000001000.00000 45 A29 0.01062 -0.04501 0.000001000.00000 46 A30 0.04127 0.11989 0.000001000.00000 47 D1 0.17157 0.24030 0.000001000.00000 48 D2 0.16937 0.24397 0.000001000.00000 49 D3 -0.01267 0.05910 0.000001000.00000 50 D4 -0.01488 0.06278 0.000001000.00000 51 D5 0.06031 0.04593 0.000001000.00000 52 D6 0.17168 0.24425 0.000001000.00000 53 D7 -0.01284 0.06026 0.000001000.00000 54 D8 0.05820 0.04687 0.000001000.00000 55 D9 0.16957 0.24519 0.000001000.00000 56 D10 -0.01495 0.06120 0.000001000.00000 57 D11 0.00001 -0.00080 0.000001000.00000 58 D12 -0.00467 0.04043 0.000001000.00000 59 D13 0.00122 0.06337 0.000001000.00000 60 D14 -0.00108 -0.06354 0.000001000.00000 61 D15 -0.00577 -0.02231 0.000001000.00000 62 D16 0.00012 0.00062 0.000001000.00000 63 D17 0.00458 -0.04188 0.000001000.00000 64 D18 -0.00011 -0.00065 0.000001000.00000 65 D19 0.00578 0.02229 0.000001000.00000 66 D20 -0.06043 -0.04358 0.000001000.00000 67 D21 -0.05823 -0.04726 0.000001000.00000 68 D22 0.01267 -0.05910 0.000001000.00000 69 D23 0.01488 -0.06278 0.000001000.00000 70 D24 -0.17157 -0.24030 0.000001000.00000 71 D25 -0.16937 -0.24397 0.000001000.00000 72 D26 0.01284 -0.06026 0.000001000.00000 73 D27 -0.17168 -0.24425 0.000001000.00000 74 D28 0.01495 -0.06120 0.000001000.00000 75 D29 -0.16957 -0.24519 0.000001000.00000 76 D30 0.06043 0.04358 0.000001000.00000 77 D31 0.05823 0.04726 0.000001000.00000 78 D32 -0.00001 0.00080 0.000001000.00000 79 D33 -0.00458 0.04188 0.000001000.00000 80 D34 0.00108 0.06354 0.000001000.00000 81 D35 -0.00122 -0.06337 0.000001000.00000 82 D36 -0.00578 -0.02229 0.000001000.00000 83 D37 -0.00012 -0.00062 0.000001000.00000 84 D38 0.00467 -0.04043 0.000001000.00000 85 D39 0.00011 0.00065 0.000001000.00000 86 D40 0.00577 0.02231 0.000001000.00000 87 D41 -0.06031 -0.04593 0.000001000.00000 88 D42 -0.05820 -0.04687 0.000001000.00000 RFO step: Lambda0=4.444081096D-02 Lambda=-1.74648723D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.679 Iteration 1 RMS(Cart)= 0.06210989 RMS(Int)= 0.00216600 Iteration 2 RMS(Cart)= 0.00325012 RMS(Int)= 0.00042120 Iteration 3 RMS(Cart)= 0.00001019 RMS(Int)= 0.00042115 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042115 ClnCor: largest displacement from symmetrization is 1.11D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60672 -0.00632 0.00000 0.00213 0.00211 2.60882 R2 2.02841 -0.00057 0.00000 -0.00068 -0.00068 2.02773 R3 2.03094 -0.00046 0.00000 -0.00088 -0.00088 2.03006 R4 2.60431 -0.00548 0.00000 0.00356 0.00358 2.60789 R5 2.03311 -0.00142 0.00000 0.00218 0.00218 2.03529 R6 4.33879 0.00408 0.00000 -0.17294 -0.17294 4.16585 R7 2.02714 -0.00014 0.00000 0.00005 0.00005 2.02718 R8 2.03016 -0.00024 0.00000 -0.00057 -0.00057 2.02958 R9 2.60672 -0.00632 0.00000 0.00213 0.00211 2.60882 R10 2.03094 -0.00046 0.00000 -0.00088 -0.00088 2.03006 R11 2.02841 -0.00057 0.00000 -0.00068 -0.00068 2.02773 R12 2.60431 -0.00548 0.00000 0.00356 0.00358 2.60789 R13 2.03311 -0.00142 0.00000 0.00218 0.00218 2.03529 R14 2.03016 -0.00024 0.00000 -0.00057 -0.00057 2.02958 R15 2.02714 -0.00014 0.00000 0.00005 0.00005 2.02718 R16 4.33879 0.00408 0.00000 -0.17294 -0.17294 4.16585 A1 2.11223 -0.00100 0.00000 -0.00112 -0.00169 2.11054 A2 2.08364 -0.00005 0.00000 -0.00294 -0.00192 2.08172 A3 2.01621 0.00100 0.00000 0.00069 0.00024 2.01645 A4 2.11346 0.00454 0.00000 -0.01014 -0.01078 2.10268 A5 2.06382 -0.00286 0.00000 -0.00312 -0.00370 2.06012 A6 2.06425 -0.00296 0.00000 -0.00343 -0.00398 2.06027 A7 1.66018 0.00598 0.00000 0.06469 0.06443 1.72461 A8 2.11391 -0.00097 0.00000 -0.00171 -0.00241 2.11149 A9 2.08588 -0.00024 0.00000 -0.00355 -0.00251 2.08337 A10 1.70808 0.00226 0.00000 0.00031 0.00011 1.70819 A11 1.68216 -0.00787 0.00000 -0.05510 -0.05502 1.62714 A12 2.01832 0.00093 0.00000 0.00022 -0.00019 2.01813 A13 1.66344 0.00579 0.00000 0.06245 0.06213 1.72556 A14 1.68838 -0.00822 0.00000 -0.05672 -0.05659 1.63179 A15 1.71412 0.00219 0.00000 -0.00054 -0.00077 1.71335 A16 2.08364 -0.00005 0.00000 -0.00294 -0.00192 2.08172 A17 2.11223 -0.00100 0.00000 -0.00112 -0.00169 2.11054 A18 2.01621 0.00100 0.00000 0.00069 0.00024 2.01645 A19 2.11346 0.00454 0.00000 -0.01014 -0.01078 2.10268 A20 2.06382 -0.00286 0.00000 -0.00312 -0.00370 2.06012 A21 2.06425 -0.00296 0.00000 -0.00343 -0.00398 2.06027 A22 2.08588 -0.00024 0.00000 -0.00355 -0.00251 2.08337 A23 2.11391 -0.00097 0.00000 -0.00171 -0.00241 2.11149 A24 2.01832 0.00093 0.00000 0.00022 -0.00019 2.01813 A25 1.66344 0.00579 0.00000 0.06245 0.06213 1.72556 A26 1.71412 0.00219 0.00000 -0.00054 -0.00077 1.71335 A27 1.68838 -0.00822 0.00000 -0.05672 -0.05659 1.63179 A28 1.66018 0.00598 0.00000 0.06469 0.06443 1.72461 A29 1.68216 -0.00787 0.00000 -0.05510 -0.05502 1.62714 A30 1.70808 0.00226 0.00000 0.00031 0.00011 1.70819 D1 -3.07785 -0.00557 0.00000 -0.07489 -0.07488 3.13046 D2 0.37504 -0.00038 0.00000 -0.01368 -0.01368 0.36136 D3 -0.35007 -0.00547 0.00000 -0.08407 -0.08406 -0.43413 D4 3.10283 -0.00028 0.00000 -0.02286 -0.02287 3.07996 D5 -1.40757 0.01140 0.00000 0.11231 0.11238 -1.29519 D6 3.08854 0.00511 0.00000 0.07107 0.07108 -3.12356 D7 0.34314 0.00572 0.00000 0.08569 0.08571 0.42885 D8 1.42264 0.00623 0.00000 0.05114 0.05123 1.47387 D9 -0.36443 -0.00006 0.00000 0.00990 0.00993 -0.35450 D10 -3.10983 0.00055 0.00000 0.02452 0.02455 -3.08527 D11 0.00036 -0.00007 0.00000 -0.00006 -0.00005 0.00030 D12 2.10305 -0.00047 0.00000 -0.00115 -0.00217 2.10088 D13 -2.13655 -0.00081 0.00000 -0.01316 -0.01374 -2.15029 D14 2.13706 0.00069 0.00000 0.01252 0.01315 2.15021 D15 -2.04343 0.00029 0.00000 0.01143 0.01103 -2.03240 D16 0.00016 -0.00005 0.00000 -0.00059 -0.00054 -0.00038 D17 -2.10294 0.00042 0.00000 0.00111 0.00212 -2.10082 D18 -0.00025 0.00002 0.00000 0.00002 0.00001 -0.00024 D19 2.04334 -0.00032 0.00000 -0.01199 -0.01156 2.03178 D20 1.40938 -0.01164 0.00000 -0.11385 -0.11387 1.29551 D21 -1.42091 -0.00645 0.00000 -0.05264 -0.05267 -1.47358 D22 -0.35007 -0.00547 0.00000 -0.08407 -0.08406 -0.43413 D23 3.10283 -0.00028 0.00000 -0.02286 -0.02287 3.07996 D24 -3.07785 -0.00557 0.00000 -0.07489 -0.07488 3.13046 D25 0.37504 -0.00038 0.00000 -0.01368 -0.01368 0.36136 D26 0.34314 0.00572 0.00000 0.08569 0.08571 0.42885 D27 3.08854 0.00511 0.00000 0.07107 0.07108 -3.12356 D28 -3.10983 0.00055 0.00000 0.02452 0.02455 -3.08527 D29 -0.36443 -0.00006 0.00000 0.00990 0.00993 -0.35450 D30 1.40938 -0.01164 0.00000 -0.11385 -0.11387 1.29551 D31 -1.42091 -0.00645 0.00000 -0.05264 -0.05267 -1.47358 D32 0.00036 -0.00007 0.00000 -0.00006 -0.00005 0.00030 D33 -2.10294 0.00042 0.00000 0.00111 0.00212 -2.10082 D34 2.13706 0.00069 0.00000 0.01252 0.01315 2.15021 D35 -2.13655 -0.00081 0.00000 -0.01316 -0.01374 -2.15029 D36 2.04334 -0.00032 0.00000 -0.01199 -0.01156 2.03178 D37 0.00016 -0.00005 0.00000 -0.00059 -0.00054 -0.00038 D38 2.10305 -0.00047 0.00000 -0.00115 -0.00217 2.10088 D39 -0.00025 0.00002 0.00000 0.00002 0.00001 -0.00024 D40 -2.04343 0.00029 0.00000 0.01143 0.01103 -2.03240 D41 -1.40757 0.01140 0.00000 0.11231 0.11238 -1.29519 D42 1.42264 0.00623 0.00000 0.05114 0.05123 1.47387 Item Value Threshold Converged? Maximum Force 0.011642 0.000450 NO RMS Force 0.004284 0.000300 NO Maximum Displacement 0.162963 0.001800 NO RMS Displacement 0.062037 0.001200 NO Predicted change in Energy=-9.633609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.589476 -0.135092 -1.017887 2 6 0 -1.949701 -0.609896 0.109549 3 6 0 -0.895193 0.088084 0.662120 4 6 0 0.650251 -0.394553 -0.834000 5 6 0 -0.107140 -1.185236 -1.674859 6 6 0 -1.043998 -0.617358 -2.514091 7 1 0 -3.403526 -0.677080 -1.459432 8 1 0 -2.037568 -1.658842 0.337543 9 1 0 -0.213717 -2.228415 -1.429078 10 1 0 -0.929284 0.407243 -2.814973 11 1 0 -1.648384 -1.225434 -3.158860 12 1 0 -2.562890 0.917060 -1.233087 13 1 0 -0.381692 -0.281718 1.528336 14 1 0 -0.816399 1.145525 0.491511 15 1 0 0.817165 0.635255 -1.090273 16 1 0 1.373517 -0.829349 -0.171256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380530 0.000000 3 C 2.396419 1.380036 0.000000 4 C 3.255297 2.774240 2.204475 0.000000 5 C 2.774240 2.628718 2.775580 1.380530 0.000000 6 C 2.204475 2.775580 3.257009 2.396419 1.380036 7 H 1.073029 2.140052 3.373158 4.111458 3.342273 8 H 2.112725 1.077028 2.112374 3.193010 2.828536 9 H 3.193010 2.828536 3.194321 2.112725 1.077028 10 H 2.505969 3.260162 3.491876 2.657454 2.124093 11 H 2.580362 3.339488 4.110051 3.373286 2.139932 12 H 1.074263 2.123740 2.657108 3.493405 3.262748 13 H 3.373286 2.139932 1.072738 2.580362 3.339488 14 H 2.657454 2.124093 1.074010 2.505969 3.260162 15 H 3.493405 3.262748 2.510467 1.074263 2.123740 16 H 4.111458 3.342273 2.585197 1.073029 2.140052 6 7 8 9 10 6 C 0.000000 7 H 2.585197 0.000000 8 H 3.194321 2.461466 0.000000 9 H 2.112374 3.547174 2.602267 0.000000 10 H 1.074010 3.022436 3.928786 3.062587 0.000000 11 H 1.072738 2.503851 3.544593 2.460973 1.816865 12 H 2.510467 1.816366 3.062371 3.930782 2.330439 13 H 4.110051 4.267851 2.460973 3.544593 4.431575 14 H 3.491876 3.717700 3.062587 3.928786 3.389784 15 H 2.657108 4.435396 3.930782 3.062371 2.465089 16 H 3.373158 4.950023 3.547174 2.461466 3.717700 11 12 13 14 15 11 H 0.000000 12 H 3.022451 0.000000 13 H 4.946202 3.717546 0.000000 14 H 4.431575 2.465089 1.816865 0.000000 15 H 3.717546 3.394788 3.022451 2.330439 0.000000 16 H 4.267851 4.435396 2.503851 3.022436 1.816366 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584099 1.519233 -0.195570 2 6 0 0.584099 1.177441 0.455855 3 6 0 1.563426 0.455768 -0.195761 4 6 0 0.584099 -1.519233 -0.195570 5 6 0 -0.584099 -1.177441 0.455855 6 6 0 -1.563426 -0.455768 -0.195761 7 1 0 -1.354601 2.071409 0.307242 8 1 0 0.578329 1.165540 1.532802 9 1 0 -0.578329 -1.165540 1.532802 10 1 0 -1.621131 -0.494563 -1.267517 11 1 0 -2.467134 -0.171700 0.307614 12 1 0 -0.585612 1.593174 -1.267284 13 1 0 2.467134 0.171700 0.307614 14 1 0 1.621131 0.494563 -1.267517 15 1 0 0.585612 -1.593174 -1.267284 16 1 0 1.354601 -2.071409 0.307242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5201765 3.7886835 2.4253130 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 229.3327187201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.596201030 A.U. after 12 cycles Convg = 0.1534D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.004992047 -0.007340535 -0.001417884 2 6 -0.007672726 0.014967861 0.005382413 3 6 0.003341565 -0.007911703 -0.004672989 4 6 -0.006141706 -0.005029225 0.004219092 5 6 0.009958875 0.009629966 -0.010952741 6 6 -0.004489019 -0.004434332 0.007468824 7 1 0.000030404 -0.000338350 0.000716548 8 1 -0.003957340 0.002761684 0.003642642 9 1 0.004232499 0.000198890 -0.004313082 10 1 0.001112055 -0.000624241 -0.001358328 11 1 0.000802886 -0.000600515 -0.000212077 12 1 -0.001178900 -0.000008514 0.000880713 13 1 -0.000886691 -0.000301190 0.000416274 14 1 -0.001149459 0.000221789 0.001449466 15 1 0.001123215 -0.000590635 -0.000745032 16 1 -0.000117704 -0.000600948 -0.000503838 ------------------------------------------------------------------- Cartesian Forces: Max 0.014967861 RMS 0.004708868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007142008 RMS 0.002777102 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00617 0.01574 0.01696 0.02079 0.02582 Eigenvalues --- 0.04045 0.04333 0.05137 0.05596 0.05949 Eigenvalues --- 0.06302 0.06512 0.06930 0.06933 0.06949 Eigenvalues --- 0.07968 0.08015 0.08046 0.08096 0.08707 Eigenvalues --- 0.09148 0.09566 0.14823 0.14909 0.14912 Eigenvalues --- 0.16594 0.18543 0.32976 0.36027 0.36029 Eigenvalues --- 0.36029 0.36029 0.36059 0.36059 0.36059 Eigenvalues --- 0.36067 0.36367 0.39231 0.40297 0.41277 Eigenvalues --- 0.43401 0.518761000.000001000.000001000.00000 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: D18 D39 D36 D19 D15 1 0.21995 0.21995 0.21742 0.21742 0.21742 D40 D16 D37 D38 D12 1 0.21742 0.21489 0.21489 0.20940 0.20940 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 0.8286 Tangent TS vect // Eig F Eigenval 1 R1 0.06547 0.00013 0.00000 0.04333 2 R2 0.00417 0.00000 0.00000 0.01574 3 R3 0.00346 0.00000 -0.01156 0.01696 4 R4 -0.06544 0.00001 0.00000 0.02079 5 R5 0.00000 0.00000 -0.00573 0.02582 6 R6 0.57565 0.37510 0.00000 0.04045 7 R7 -0.00417 0.00000 -0.00002 0.00617 8 R8 -0.00346 0.00000 -0.00039 0.05137 9 R9 -0.06547 -0.00013 0.00000 0.05596 10 R10 -0.00346 0.00000 0.00024 0.05949 11 R11 -0.00417 0.00000 0.00000 0.06302 12 R12 0.06544 -0.00001 -0.00185 0.06512 13 R13 0.00000 0.00000 -0.00228 0.06930 14 R14 0.00346 0.00000 0.00000 0.06933 15 R15 0.00417 0.00000 -0.00072 0.06949 16 R16 -0.57565 -0.37510 0.00000 0.07968 17 A1 -0.03487 0.03854 0.00000 0.08015 18 A2 -0.01656 -0.05676 -0.00022 0.08046 19 A3 -0.01522 -0.04056 -0.00041 0.08096 20 A4 0.00006 0.00046 0.00000 0.08707 21 A5 -0.01170 0.01563 0.00000 0.09148 22 A6 0.01164 -0.01621 0.00084 0.09566 23 A7 -0.10774 -0.07275 0.00000 0.14823 24 A8 0.03406 -0.03868 0.00000 0.14909 25 A9 0.01592 0.05657 0.00003 0.14912 26 A10 -0.04219 -0.12009 -0.00772 0.16594 27 A11 -0.01044 0.05428 0.00007 0.18543 28 A12 0.01467 0.04006 0.00839 0.32976 29 A13 -0.10780 -0.07277 -0.00025 0.36027 30 A14 -0.01059 0.05539 -0.00013 0.36029 31 A15 -0.04226 -0.11896 0.00000 0.36029 32 A16 0.01656 0.05676 0.00000 0.36029 33 A17 0.03487 -0.03854 -0.00016 0.36059 34 A18 0.01522 0.04056 0.00000 0.36059 35 A19 -0.00006 -0.00046 0.00000 0.36059 36 A20 0.01170 -0.01563 -0.00016 0.36067 37 A21 -0.01164 0.01621 0.00000 0.36367 38 A22 -0.01592 -0.05657 0.00000 0.39231 39 A23 -0.03406 0.03868 -0.00555 0.40297 40 A24 -0.01467 -0.04006 -0.00027 0.41277 41 A25 0.10780 0.07277 0.00000 0.43401 42 A26 0.04226 0.11896 -0.01847 0.51876 43 A27 0.01059 -0.05539 0.000001000.00000 44 A28 0.10774 0.07275 0.000001000.00000 45 A29 0.01044 -0.05428 0.000001000.00000 46 A30 0.04219 0.12009 0.000001000.00000 47 D1 0.17062 0.24424 0.000001000.00000 48 D2 0.16817 0.24796 0.000001000.00000 49 D3 -0.01289 0.07551 0.000001000.00000 50 D4 -0.01534 0.07923 0.000001000.00000 51 D5 0.05929 0.04047 0.000001000.00000 52 D6 0.17074 0.24613 0.000001000.00000 53 D7 -0.01301 0.07476 0.000001000.00000 54 D8 0.05688 0.04337 0.000001000.00000 55 D9 0.16833 0.24903 0.000001000.00000 56 D10 -0.01542 0.07766 0.000001000.00000 57 D11 -0.00002 -0.00054 0.000001000.00000 58 D12 -0.00282 0.05783 0.000001000.00000 59 D13 0.00478 0.09315 0.000001000.00000 60 D14 -0.00473 -0.09352 0.000001000.00000 61 D15 -0.00753 -0.03515 0.000001000.00000 62 D16 0.00008 0.00017 0.000001000.00000 63 D17 0.00274 -0.05865 0.000001000.00000 64 D18 -0.00006 -0.00028 0.000001000.00000 65 D19 0.00755 0.03504 0.000001000.00000 66 D20 -0.05932 -0.03961 0.000001000.00000 67 D21 -0.05687 -0.04334 0.000001000.00000 68 D22 0.01289 -0.07551 0.000001000.00000 69 D23 0.01534 -0.07923 0.000001000.00000 70 D24 -0.17062 -0.24424 0.000001000.00000 71 D25 -0.16817 -0.24796 0.000001000.00000 72 D26 0.01301 -0.07476 0.000001000.00000 73 D27 -0.17074 -0.24613 0.000001000.00000 74 D28 0.01542 -0.07766 0.000001000.00000 75 D29 -0.16833 -0.24903 0.000001000.00000 76 D30 0.05932 0.03961 0.000001000.00000 77 D31 0.05687 0.04334 0.000001000.00000 78 D32 0.00002 0.00054 0.000001000.00000 79 D33 -0.00274 0.05865 0.000001000.00000 80 D34 0.00473 0.09352 0.000001000.00000 81 D35 -0.00478 -0.09315 0.000001000.00000 82 D36 -0.00755 -0.03504 0.000001000.00000 83 D37 -0.00008 -0.00017 0.000001000.00000 84 D38 0.00282 -0.05783 0.000001000.00000 85 D39 0.00006 0.00028 0.000001000.00000 86 D40 0.00753 0.03515 0.000001000.00000 87 D41 -0.05929 -0.04047 0.000001000.00000 88 D42 -0.05688 -0.04337 0.000001000.00000 RFO step: Lambda0=4.332911718D-02 Lambda=-7.78168804D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05749518 RMS(Int)= 0.00249125 Iteration 2 RMS(Cart)= 0.00364903 RMS(Int)= 0.00062648 Iteration 3 RMS(Cart)= 0.00001092 RMS(Int)= 0.00062644 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062644 ClnCor: largest displacement from symmetrization is 7.20D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60882 -0.00379 0.00000 0.00150 0.00148 2.61031 R2 2.02773 -0.00015 0.00000 -0.00006 -0.00006 2.02767 R3 2.03006 -0.00021 0.00000 -0.00063 -0.00063 2.02943 R4 2.60789 -0.00352 0.00000 0.00213 0.00215 2.61003 R5 2.03529 -0.00160 0.00000 0.00224 0.00224 2.03753 R6 4.16585 0.00467 0.00000 -0.16968 -0.16968 3.99617 R7 2.02718 0.00002 0.00000 0.00036 0.00036 2.02754 R8 2.02958 -0.00010 0.00000 -0.00028 -0.00028 2.02931 R9 2.60882 -0.00379 0.00000 0.00150 0.00148 2.61031 R10 2.03006 -0.00021 0.00000 -0.00063 -0.00063 2.02943 R11 2.02773 -0.00015 0.00000 -0.00006 -0.00006 2.02767 R12 2.60789 -0.00352 0.00000 0.00213 0.00215 2.61003 R13 2.03529 -0.00160 0.00000 0.00224 0.00224 2.03753 R14 2.02958 -0.00010 0.00000 -0.00028 -0.00028 2.02931 R15 2.02718 0.00002 0.00000 0.00036 0.00036 2.02754 R16 4.16585 0.00467 0.00000 -0.16968 -0.16968 3.99617 A1 2.11054 -0.00103 0.00000 -0.00922 -0.01100 2.09953 A2 2.08172 -0.00017 0.00000 -0.00764 -0.00749 2.07422 A3 2.01645 0.00036 0.00000 -0.00702 -0.00725 2.00921 A4 2.10268 0.00366 0.00000 -0.01095 -0.01167 2.09102 A5 2.06012 -0.00218 0.00000 -0.00198 -0.00221 2.05792 A6 2.06027 -0.00222 0.00000 -0.00238 -0.00258 2.05769 A7 1.72461 0.00318 0.00000 0.06653 0.06564 1.79025 A8 2.11149 -0.00105 0.00000 -0.00978 -0.01193 2.09957 A9 2.08337 -0.00026 0.00000 -0.00903 -0.00908 2.07429 A10 1.70819 0.00281 0.00000 0.02519 0.02544 1.73363 A11 1.62714 -0.00366 0.00000 -0.02730 -0.02677 1.60037 A12 2.01813 0.00031 0.00000 -0.00798 -0.00830 2.00983 A13 1.72556 0.00319 0.00000 0.06510 0.06416 1.78973 A14 1.63179 -0.00391 0.00000 -0.03123 -0.03071 1.60108 A15 1.71335 0.00260 0.00000 0.02143 0.02165 1.73500 A16 2.08172 -0.00017 0.00000 -0.00764 -0.00749 2.07422 A17 2.11054 -0.00103 0.00000 -0.00922 -0.01100 2.09953 A18 2.01645 0.00036 0.00000 -0.00702 -0.00725 2.00921 A19 2.10268 0.00366 0.00000 -0.01095 -0.01167 2.09102 A20 2.06012 -0.00218 0.00000 -0.00198 -0.00221 2.05792 A21 2.06027 -0.00222 0.00000 -0.00238 -0.00258 2.05769 A22 2.08337 -0.00026 0.00000 -0.00903 -0.00908 2.07429 A23 2.11149 -0.00105 0.00000 -0.00978 -0.01193 2.09957 A24 2.01813 0.00031 0.00000 -0.00798 -0.00830 2.00983 A25 1.72556 0.00319 0.00000 0.06510 0.06416 1.78973 A26 1.71335 0.00260 0.00000 0.02143 0.02165 1.73500 A27 1.63179 -0.00391 0.00000 -0.03123 -0.03071 1.60108 A28 1.72461 0.00318 0.00000 0.06652 0.06564 1.79025 A29 1.62714 -0.00366 0.00000 -0.02730 -0.02677 1.60037 A30 1.70819 0.00281 0.00000 0.02519 0.02544 1.73363 D1 3.13046 -0.00222 0.00000 -0.05301 -0.05349 3.07697 D2 0.36136 0.00046 0.00000 -0.00699 -0.00731 0.35405 D3 -0.43413 -0.00440 0.00000 -0.11916 -0.11900 -0.55313 D4 3.07996 -0.00172 0.00000 -0.07314 -0.07283 3.00714 D5 -1.29519 0.00710 0.00000 0.11870 0.11888 -1.17630 D6 -3.12356 0.00193 0.00000 0.04734 0.04789 -3.07568 D7 0.42885 0.00464 0.00000 0.12395 0.12375 0.55260 D8 1.47387 0.00443 0.00000 0.07276 0.07279 1.54667 D9 -0.35450 -0.00074 0.00000 0.00140 0.00180 -0.35270 D10 -3.08527 0.00196 0.00000 0.07801 0.07766 -3.00761 D11 0.00030 -0.00002 0.00000 -0.00043 -0.00044 -0.00014 D12 2.10088 -0.00052 0.00000 -0.00447 -0.00525 2.09563 D13 -2.15029 -0.00054 0.00000 -0.01459 -0.01587 -2.16616 D14 2.15021 0.00051 0.00000 0.01401 0.01537 2.16558 D15 -2.03240 0.00000 0.00000 0.00997 0.01057 -2.02183 D16 -0.00038 -0.00001 0.00000 -0.00015 -0.00006 -0.00044 D17 -2.10082 0.00053 0.00000 0.00423 0.00494 -2.09588 D18 -0.00024 0.00002 0.00000 0.00019 0.00014 -0.00010 D19 2.03178 0.00000 0.00000 -0.00993 -0.01048 2.02129 D20 1.29551 -0.00714 0.00000 -0.11909 -0.11923 1.17628 D21 -1.47358 -0.00446 0.00000 -0.07308 -0.07306 -1.54664 D22 -0.43413 -0.00440 0.00000 -0.11916 -0.11900 -0.55313 D23 3.07996 -0.00172 0.00000 -0.07314 -0.07283 3.00714 D24 3.13046 -0.00222 0.00000 -0.05301 -0.05349 3.07697 D25 0.36136 0.00046 0.00000 -0.00699 -0.00731 0.35405 D26 0.42885 0.00464 0.00000 0.12395 0.12375 0.55260 D27 -3.12356 0.00193 0.00000 0.04734 0.04789 -3.07568 D28 -3.08527 0.00196 0.00000 0.07801 0.07766 -3.00761 D29 -0.35450 -0.00074 0.00000 0.00140 0.00180 -0.35270 D30 1.29551 -0.00714 0.00000 -0.11909 -0.11923 1.17628 D31 -1.47358 -0.00446 0.00000 -0.07308 -0.07306 -1.54664 D32 0.00030 -0.00002 0.00000 -0.00043 -0.00044 -0.00014 D33 -2.10082 0.00053 0.00000 0.00423 0.00494 -2.09588 D34 2.15021 0.00051 0.00000 0.01401 0.01537 2.16558 D35 -2.15029 -0.00054 0.00000 -0.01459 -0.01587 -2.16616 D36 2.03178 0.00000 0.00000 -0.00993 -0.01048 2.02129 D37 -0.00038 -0.00001 0.00000 -0.00015 -0.00006 -0.00044 D38 2.10088 -0.00052 0.00000 -0.00447 -0.00525 2.09563 D39 -0.00024 0.00002 0.00000 0.00019 0.00014 -0.00010 D40 -2.03240 0.00000 0.00000 0.00997 0.01057 -2.02183 D41 -1.29519 0.00710 0.00000 0.11870 0.11888 -1.17630 D42 1.47387 0.00443 0.00000 0.07276 0.07279 1.54667 Item Value Threshold Converged? Maximum Force 0.007142 0.000450 NO RMS Force 0.002777 0.000300 NO Maximum Displacement 0.194058 0.001800 NO RMS Displacement 0.057218 0.001200 NO Predicted change in Energy=-4.870029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557056 -0.151391 -1.043521 2 6 0 -1.978127 -0.581066 0.134719 3 6 0 -0.865633 0.070250 0.630481 4 6 0 0.616519 -0.392370 -0.805169 5 6 0 -0.075121 -1.175406 -1.708783 6 6 0 -1.074947 -0.614472 -2.479067 7 1 0 -3.384725 -0.687224 -1.466805 8 1 0 -2.136256 -1.605816 0.430396 9 1 0 -0.111026 -2.238369 -1.531685 10 1 0 -0.988975 0.415808 -2.769431 11 1 0 -1.657766 -1.227277 -3.139343 12 1 0 -2.516047 0.893021 -1.290193 13 1 0 -0.373561 -0.293338 1.511868 14 1 0 -0.757987 1.123193 0.449086 15 1 0 0.769138 0.646551 -1.030281 16 1 0 1.353537 -0.831898 -0.161009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381315 0.000000 3 C 2.390046 1.381171 0.000000 4 C 3.191624 2.766077 2.114683 0.000000 5 C 2.766077 2.715358 2.765633 1.381315 0.000000 6 C 2.114683 2.765633 3.190916 2.390046 1.381171 7 H 1.072997 2.134167 3.364253 4.066283 3.354155 8 H 2.113021 1.078213 2.112751 3.252206 3.001603 9 H 3.252206 3.001603 3.251786 2.113021 1.078213 10 H 2.399866 3.225874 3.419653 2.662535 2.119449 11 H 2.521651 3.352567 4.064803 3.364196 2.134001 12 H 1.073930 2.119591 2.662669 3.420593 3.226721 13 H 3.364196 2.134001 1.072928 2.521651 3.352567 14 H 2.662535 2.119449 1.073862 2.399866 3.225874 15 H 3.420593 3.226721 2.400568 1.073930 2.119591 16 H 4.066283 3.354155 2.522904 1.072997 2.134167 6 7 8 9 10 6 C 0.000000 7 H 2.522904 0.000000 8 H 3.251786 2.449868 0.000000 9 H 2.112751 3.623171 2.889886 0.000000 10 H 1.073862 2.941621 3.955011 3.057363 0.000000 11 H 1.072928 2.464027 3.621503 2.449342 1.812139 12 H 2.400568 1.811896 3.057590 3.955762 2.178951 13 H 4.064803 4.253792 2.449342 3.621503 4.383051 14 H 3.419653 3.721290 3.057363 3.955011 3.303423 15 H 2.662669 4.384528 3.955762 3.057590 2.483716 16 H 3.364253 4.917028 3.623171 2.449868 3.721290 11 12 13 14 15 11 H 0.000000 12 H 2.941372 0.000000 13 H 4.914793 3.721457 0.000000 14 H 4.383051 2.483716 1.812139 0.000000 15 H 3.721457 3.304655 2.941372 2.178951 0.000000 16 H 4.253792 4.384528 2.464027 2.941621 1.811896 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602124 1.477858 0.187229 2 6 0 -0.602124 1.216857 -0.437028 3 6 0 -1.539851 0.417545 0.186992 4 6 0 -0.602124 -1.477858 0.187229 5 6 0 0.602124 -1.216857 -0.437028 6 6 0 1.539851 -0.417545 0.186992 7 1 0 1.359594 2.048364 -0.314849 8 1 0 -0.640881 1.295041 -1.511704 9 1 0 0.640881 -1.295041 -1.511704 10 1 0 1.596012 -0.425320 1.259357 11 1 0 2.452170 -0.160189 -0.315618 12 1 0 0.629689 1.527638 1.259651 13 1 0 -2.452170 0.160189 -0.315618 14 1 0 -1.596012 0.425320 1.259357 15 1 0 -0.629689 -1.527638 1.259651 16 1 0 -1.359594 -2.048364 -0.314849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5669239 3.8674965 2.4531146 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 230.5173206457 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.600996189 A.U. after 12 cycles Convg = 0.3724D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000938017 -0.003836549 -0.000489749 2 6 -0.001175426 0.005764563 0.000332642 3 6 0.001188399 -0.003589371 0.001373577 4 6 0.000269348 -0.003357997 0.002118997 5 6 0.002154010 0.004764508 -0.002717014 6 6 -0.001853061 -0.003562062 0.000245909 7 1 -0.001206984 0.000229506 0.000854643 8 1 -0.002180112 0.002891091 0.001785971 9 1 0.002580670 0.001418714 -0.002761952 10 1 0.001587180 -0.000675386 -0.002097524 11 1 0.000907565 -0.000412845 -0.001259500 12 1 -0.002106554 0.000456627 0.001544217 13 1 -0.000915154 0.000331191 0.001277991 14 1 -0.001596453 0.000575615 0.002120118 15 1 0.002090971 -0.000624292 -0.001506249 16 1 0.001193619 -0.000373313 -0.000822077 ------------------------------------------------------------------- Cartesian Forces: Max 0.005764563 RMS 0.002064288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006425257 RMS 0.001745116 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00608 0.01458 0.01657 0.02108 0.02718 Eigenvalues --- 0.04175 0.04213 0.05275 0.05529 0.06210 Eigenvalues --- 0.06221 0.06406 0.06617 0.06865 0.07071 Eigenvalues --- 0.07970 0.08199 0.08248 0.08320 0.08605 Eigenvalues --- 0.09664 0.09975 0.14641 0.14672 0.15761 Eigenvalues --- 0.16662 0.18999 0.32702 0.36028 0.36029 Eigenvalues --- 0.36029 0.36029 0.36059 0.36059 0.36059 Eigenvalues --- 0.36068 0.36367 0.39260 0.40212 0.41331 Eigenvalues --- 0.43204 0.515511000.000001000.000001000.00000 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: D39 D18 D36 D19 D40 1 0.21885 0.21885 0.21591 0.21591 0.21591 D15 D37 D16 D38 D12 1 0.21591 0.21297 0.21297 0.21045 0.21045 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06495 0.00332 0.00000 0.00608 2 R2 0.00417 0.00000 0.00000 0.01458 3 R3 0.00346 0.00000 0.00419 0.01657 4 R4 -0.06497 -0.00337 0.00000 0.02108 5 R5 0.00000 0.00002 -0.00137 0.02718 6 R6 0.57748 0.00020 0.00000 0.04175 7 R7 -0.00417 0.00000 0.00000 0.04213 8 R8 -0.00346 0.00000 -0.00013 0.05275 9 R9 -0.06495 0.00332 0.00000 0.05529 10 R10 -0.00346 0.00000 -0.00046 0.06210 11 R11 -0.00417 0.00000 -0.00114 0.06221 12 R12 0.06497 -0.00337 0.00000 0.06406 13 R13 0.00000 0.00002 -0.00001 0.06617 14 R14 0.00346 0.00000 0.00000 0.06865 15 R15 0.00417 0.00000 0.00320 0.07071 16 R16 -0.57748 0.00020 0.00000 0.07970 17 A1 -0.04193 -0.01220 0.00000 0.08199 18 A2 -0.01890 0.01038 0.00005 0.08248 19 A3 -0.01679 -0.00127 0.00223 0.08320 20 A4 0.00000 -0.00002 0.00000 0.08605 21 A5 -0.01052 0.00537 0.00000 0.09664 22 A6 0.01052 -0.00537 0.00189 0.09975 23 A7 -0.10782 -0.01027 0.00000 0.14641 24 A8 0.04180 0.01219 0.00002 0.14672 25 A9 0.01885 -0.01029 0.00000 0.15761 26 A10 -0.04380 -0.01092 -0.00145 0.16662 27 A11 -0.01054 0.01440 -0.00016 0.18999 28 A12 0.01670 0.00131 0.00817 0.32702 29 A13 -0.10776 0.01023 0.00010 0.36028 30 A14 -0.01056 -0.01430 -0.00003 0.36029 31 A15 -0.04383 0.01060 0.00000 0.36029 32 A16 0.01890 0.01038 0.00000 0.36029 33 A17 0.04193 -0.01220 -0.00003 0.36059 34 A18 0.01679 -0.00127 0.00000 0.36059 35 A19 0.00000 -0.00002 0.00000 0.36059 36 A20 0.01052 0.00537 0.00081 0.36068 37 A21 -0.01052 -0.00537 0.00000 0.36367 38 A22 -0.01885 -0.01029 0.00000 0.39260 39 A23 -0.04180 0.01219 -0.00938 0.40212 40 A24 -0.01670 0.00131 -0.00007 0.41331 41 A25 0.10776 0.01023 0.00000 0.43204 42 A26 0.04383 0.01060 -0.00841 0.51551 43 A27 0.01056 -0.01430 0.000001000.00000 44 A28 0.10782 -0.01027 0.000001000.00000 45 A29 0.01054 0.01440 0.000001000.00000 46 A30 0.04380 -0.01092 0.000001000.00000 47 D1 0.16840 -0.08278 0.000001000.00000 48 D2 0.16592 -0.08143 0.000001000.00000 49 D3 -0.01285 -0.09007 0.000001000.00000 50 D4 -0.01533 -0.08872 0.000001000.00000 51 D5 0.05768 -0.09786 0.000001000.00000 52 D6 0.16844 -0.08253 0.000001000.00000 53 D7 -0.01286 -0.09014 0.000001000.00000 54 D8 0.05521 -0.09668 0.000001000.00000 55 D9 0.16597 -0.08135 0.000001000.00000 56 D10 -0.01533 -0.08896 0.000001000.00000 57 D11 -0.00001 0.20194 0.000001000.00000 58 D12 -0.00096 0.21045 0.000001000.00000 59 D13 0.00908 0.20752 0.000001000.00000 60 D14 -0.00909 0.20739 0.000001000.00000 61 D15 -0.01004 0.21591 0.000001000.00000 62 D16 0.00000 0.21297 0.000001000.00000 63 D17 0.00094 0.21033 0.000001000.00000 64 D18 0.00000 0.21885 0.000001000.00000 65 D19 0.01004 0.21591 0.000001000.00000 66 D20 -0.05767 -0.09767 0.000001000.00000 67 D21 -0.05518 -0.09633 0.000001000.00000 68 D22 0.01285 -0.09007 0.000001000.00000 69 D23 0.01533 -0.08872 0.000001000.00000 70 D24 -0.16840 -0.08278 0.000001000.00000 71 D25 -0.16592 -0.08143 0.000001000.00000 72 D26 0.01286 -0.09014 0.000001000.00000 73 D27 -0.16844 -0.08253 0.000001000.00000 74 D28 0.01533 -0.08896 0.000001000.00000 75 D29 -0.16597 -0.08135 0.000001000.00000 76 D30 0.05767 -0.09767 0.000001000.00000 77 D31 0.05518 -0.09633 0.000001000.00000 78 D32 0.00001 0.20194 0.000001000.00000 79 D33 -0.00094 0.21033 0.000001000.00000 80 D34 0.00909 0.20739 0.000001000.00000 81 D35 -0.00908 0.20752 0.000001000.00000 82 D36 -0.01004 0.21591 0.000001000.00000 83 D37 0.00000 0.21297 0.000001000.00000 84 D38 0.00096 0.21045 0.000001000.00000 85 D39 0.00000 0.21885 0.000001000.00000 86 D40 0.01004 0.21591 0.000001000.00000 87 D41 -0.05768 -0.09786 0.000001000.00000 88 D42 -0.05521 -0.09668 0.000001000.00000 RFO step: Lambda0=6.080257366D-03 Lambda=-1.85032860D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.010 Iteration 1 RMS(Cart)= 0.16821831 RMS(Int)= 0.16106265 Iteration 2 RMS(Cart)= 0.13043742 RMS(Int)= 0.06055015 Iteration 3 RMS(Cart)= 0.06825155 RMS(Int)= 0.01446571 Iteration 4 RMS(Cart)= 0.00254699 RMS(Int)= 0.01433664 Iteration 5 RMS(Cart)= 0.00002046 RMS(Int)= 0.01433663 Iteration 6 RMS(Cart)= 0.00000064 RMS(Int)= 0.01433663 ClnCor: largest displacement from symmetrization is 1.27D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61031 0.00062 0.00000 -0.00871 -0.00919 2.60111 R2 2.02767 0.00048 0.00000 0.00003 0.00003 2.02770 R3 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 R4 2.61003 0.00073 0.00000 0.00898 0.00919 2.61922 R5 2.03753 -0.00194 0.00000 -0.00004 -0.00004 2.03748 R6 3.99617 0.00643 0.00000 -0.00091 -0.00073 3.99544 R7 2.02754 0.00052 0.00000 0.00003 0.00003 2.02757 R8 2.02931 0.00005 0.00000 0.00001 0.00001 2.02931 R9 2.61031 0.00062 0.00000 -0.00871 -0.00919 2.60111 R10 2.02943 0.00001 0.00000 0.00001 0.00001 2.02944 R11 2.02767 0.00048 0.00000 0.00003 0.00003 2.02770 R12 2.61003 0.00073 0.00000 0.00898 0.00919 2.61922 R13 2.03753 -0.00194 0.00000 -0.00004 -0.00004 2.03748 R14 2.02931 0.00005 0.00000 0.00001 0.00001 2.02931 R15 2.02754 0.00052 0.00000 0.00003 0.00003 2.02757 R16 3.99617 0.00643 0.00000 -0.00091 -0.00073 3.99544 A1 2.09953 -0.00053 0.00000 0.03217 0.04020 2.13973 A2 2.07422 -0.00040 0.00000 -0.02753 -0.02763 2.04659 A3 2.00921 -0.00018 0.00000 0.00326 0.00074 2.00994 A4 2.09102 0.00479 0.00000 0.00015 -0.02612 2.06490 A5 2.05792 -0.00238 0.00000 -0.01423 -0.00268 2.05523 A6 2.05769 -0.00234 0.00000 0.01418 0.02261 2.08030 A7 1.79025 0.00002 0.00000 0.02733 -0.02689 1.76336 A8 2.09957 -0.00053 0.00000 -0.03233 -0.02713 2.07244 A9 2.07429 -0.00038 0.00000 0.02713 0.03346 2.10775 A10 1.73363 0.00223 0.00000 0.02910 0.05434 1.78797 A11 1.60037 0.00016 0.00000 -0.03786 -0.02268 1.57769 A12 2.00983 -0.00022 0.00000 -0.00357 -0.00691 2.00292 A13 1.78973 0.00014 0.00000 -0.02689 -0.06731 1.72241 A14 1.60108 0.00010 0.00000 0.03802 0.04161 1.64269 A15 1.73500 0.00212 0.00000 -0.02783 -0.00179 1.73321 A16 2.07422 -0.00040 0.00000 -0.02753 -0.02763 2.04659 A17 2.09953 -0.00053 0.00000 0.03217 0.04020 2.13973 A18 2.00921 -0.00018 0.00000 0.00326 0.00074 2.00994 A19 2.09102 0.00479 0.00000 0.00015 -0.02612 2.06490 A20 2.05792 -0.00238 0.00000 -0.01423 -0.00268 2.05523 A21 2.05769 -0.00234 0.00000 0.01418 0.02261 2.08030 A22 2.07429 -0.00038 0.00000 0.02713 0.03346 2.10775 A23 2.09957 -0.00053 0.00000 -0.03233 -0.02713 2.07244 A24 2.00983 -0.00022 0.00000 -0.00357 -0.00691 2.00292 A25 1.78973 0.00014 0.00000 -0.02689 -0.06731 1.72241 A26 1.73500 0.00212 0.00000 -0.02783 -0.00179 1.73321 A27 1.60108 0.00010 0.00000 0.03802 0.04161 1.64269 A28 1.79025 0.00002 0.00000 0.02733 -0.02689 1.76336 A29 1.60037 0.00016 0.00000 -0.03786 -0.02268 1.57769 A30 1.73363 0.00223 0.00000 0.02910 0.05434 1.78797 D1 3.07697 0.00005 0.00000 0.21887 0.20146 -3.00475 D2 0.35405 0.00045 0.00000 0.21526 0.21144 0.56549 D3 -0.55313 -0.00251 0.00000 0.23752 0.23261 -0.32052 D4 3.00714 -0.00211 0.00000 0.23391 0.24259 -3.03346 D5 -1.17630 0.00246 0.00000 0.25919 0.27284 -0.90346 D6 -3.07568 -0.00009 0.00000 0.21830 0.23603 -2.83964 D7 0.55260 0.00254 0.00000 0.23910 0.23930 0.79190 D8 1.54667 0.00205 0.00000 0.25612 0.25654 1.80321 D9 -0.35270 -0.00050 0.00000 0.21522 0.21973 -0.13297 D10 -3.00761 0.00213 0.00000 0.23602 0.22300 -2.78461 D11 -0.00014 0.00001 0.00000 -0.53407 -0.52534 -0.52548 D12 2.09563 -0.00036 0.00000 -0.55659 -0.55471 1.54092 D13 -2.16616 -0.00028 0.00000 -0.54888 -0.54553 -2.71168 D14 2.16558 0.00029 0.00000 -0.54845 -0.54420 1.62138 D15 -2.02183 -0.00007 0.00000 -0.57097 -0.57357 -2.59540 D16 -0.00044 0.00001 0.00000 -0.56326 -0.56438 -0.56483 D17 -2.09588 0.00036 0.00000 -0.55628 -0.55019 -2.64607 D18 -0.00010 -0.00001 0.00000 -0.57880 -0.57956 -0.57967 D19 2.02129 0.00007 0.00000 -0.57108 -0.57038 1.45091 D20 1.17628 -0.00244 0.00000 0.25795 0.23517 1.41145 D21 -1.54664 -0.00204 0.00000 0.25434 0.24515 -1.30149 D22 -0.55313 -0.00251 0.00000 0.23752 0.23261 -0.32052 D23 3.00714 -0.00211 0.00000 0.23391 0.24259 -3.03346 D24 3.07697 0.00005 0.00000 0.21887 0.20146 -3.00475 D25 0.35405 0.00045 0.00000 0.21526 0.21144 0.56549 D26 0.55260 0.00254 0.00000 0.23910 0.23930 0.79190 D27 -3.07568 -0.00009 0.00000 0.21830 0.23603 -2.83964 D28 -3.00761 0.00213 0.00000 0.23602 0.22300 -2.78461 D29 -0.35270 -0.00050 0.00000 0.21522 0.21973 -0.13297 D30 1.17628 -0.00244 0.00000 0.25795 0.23517 1.41145 D31 -1.54664 -0.00204 0.00000 0.25434 0.24515 -1.30149 D32 -0.00014 0.00001 0.00000 -0.53407 -0.52534 -0.52548 D33 -2.09588 0.00036 0.00000 -0.55628 -0.55019 -2.64607 D34 2.16558 0.00029 0.00000 -0.54845 -0.54420 1.62138 D35 -2.16616 -0.00028 0.00000 -0.54888 -0.54553 -2.71168 D36 2.02129 0.00007 0.00000 -0.57108 -0.57038 1.45091 D37 -0.00044 0.00001 0.00000 -0.56326 -0.56438 -0.56483 D38 2.09563 -0.00036 0.00000 -0.55659 -0.55471 1.54092 D39 -0.00010 -0.00001 0.00000 -0.57880 -0.57956 -0.57967 D40 -2.02183 -0.00007 0.00000 -0.57097 -0.57357 -2.59540 D41 -1.17630 0.00246 0.00000 0.25919 0.27284 -0.90346 D42 1.54667 0.00205 0.00000 0.25612 0.25654 1.80321 Item Value Threshold Converged? Maximum Force 0.006425 0.000450 NO RMS Force 0.001745 0.000300 NO Maximum Displacement 1.103071 0.001800 NO RMS Displacement 0.343347 0.001200 NO Predicted change in Energy= 2.235862D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.409646 0.082070 -1.071717 2 6 0 -2.019121 -0.586334 0.066414 3 6 0 -0.868782 -0.164505 0.714388 4 6 0 0.513574 -0.147405 -0.885316 5 6 0 -0.033006 -1.158080 -1.643209 6 6 0 -1.116351 -0.859091 -2.454416 7 1 0 -3.348060 -0.103504 -1.557822 8 1 0 -2.346497 -1.606535 0.186866 9 1 0 0.105334 -2.171814 -1.303064 10 1 0 -1.117096 0.023016 -3.066851 11 1 0 -1.720873 -1.664176 -2.825364 12 1 0 -1.997088 1.060277 -1.233707 13 1 0 -0.400572 -0.826071 1.417468 14 1 0 -0.689029 0.879433 0.890658 15 1 0 0.285725 0.861771 -1.173381 16 1 0 1.423454 -0.268854 -0.329684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376450 0.000000 3 C 2.371756 1.386034 0.000000 4 C 2.938132 2.740984 2.114298 0.000000 5 C 2.740984 2.682230 2.691463 1.376450 0.000000 6 C 2.114298 2.691463 3.253468 2.371756 1.386034 7 H 1.073013 2.153449 3.363551 3.920001 3.479800 8 H 2.106990 1.078190 2.131049 3.385061 2.983710 9 H 3.385061 2.983710 3.008040 2.106990 1.078190 10 H 2.377968 3.316972 3.794020 2.728960 2.144060 11 H 2.568864 3.100496 3.937628 3.325227 2.121915 12 H 1.073933 2.098124 2.562857 2.807720 2.991056 13 H 3.325227 2.121915 1.072945 2.568864 3.100496 14 H 2.728960 2.144060 1.073866 2.377968 3.316972 15 H 2.807720 2.991056 2.439221 1.073933 2.098124 16 H 3.920001 3.479800 2.520976 1.073013 2.153449 6 7 8 9 10 6 C 0.000000 7 H 2.520976 0.000000 8 H 3.008040 2.511208 0.000000 9 H 2.131049 4.033453 2.924193 0.000000 10 H 1.073866 2.696364 3.841033 3.069618 0.000000 11 H 1.072945 2.586523 3.077054 2.431075 1.808170 12 H 2.439221 1.812336 3.041710 3.856345 2.282698 13 H 3.937628 4.249957 2.431075 3.077054 4.619899 14 H 3.794020 3.745886 3.069618 3.841033 4.071678 15 H 2.562857 3.779411 3.856345 3.041710 2.501329 16 H 3.363551 4.929808 4.033453 2.511208 3.745886 11 12 13 14 15 11 H 0.000000 12 H 3.167382 0.000000 13 H 4.521862 3.624348 0.000000 14 H 4.619899 2.501329 1.808170 0.000000 15 H 3.624348 2.292221 3.167382 2.282698 0.000000 16 H 4.249957 3.779411 2.586523 2.696364 1.812336 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.153857 0.909269 0.432262 2 6 0 0.168885 1.330439 -0.432064 3 6 0 -1.153857 1.146682 -0.061015 4 6 0 -1.153857 -0.909269 0.432262 5 6 0 -0.168885 -1.330439 -0.432064 6 6 0 1.153857 -1.146682 -0.061015 7 1 0 2.192881 1.125623 0.274218 8 1 0 0.416353 1.401562 -1.479057 9 1 0 -0.416353 -1.401562 -1.479057 10 1 0 1.485433 -1.392168 0.930440 11 1 0 1.914131 -1.203292 -0.815991 12 1 0 0.872523 0.743151 1.455291 13 1 0 -1.914131 1.203292 -0.815991 14 1 0 -1.485433 1.392168 0.930440 15 1 0 -0.872523 -0.743151 1.455291 16 1 0 -2.192881 -1.125623 0.274218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6512735 3.8992693 2.5740888 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 232.2855646383 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (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=4687257. SCF Done: E(RHF) = -231.585927831 A.U. after 13 cycles Convg = 0.3167D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.008301044 -0.005930198 -0.002176870 2 6 -0.004059781 0.010156090 0.006930178 3 6 0.003219424 -0.005493832 -0.002547674 4 6 0.007212194 -0.005785287 0.004829913 5 6 0.005499492 0.005334486 -0.010438113 6 6 -0.004029244 -0.003219424 0.004520844 7 1 0.000609505 -0.003340214 -0.000999825 8 1 -0.001797870 0.003655988 0.003277539 9 1 0.002279565 0.001526804 -0.004451214 10 1 0.001147152 0.000835628 0.001821932 11 1 0.001039362 -0.001014328 -0.004419664 12 1 -0.005167491 0.003008526 0.000942952 13 1 -0.001024783 0.001171191 0.004384142 14 1 -0.001054264 0.000163802 -0.002048259 15 1 0.005573431 0.001359192 -0.001932049 16 1 -0.001145649 -0.002428425 0.002306169 ------------------------------------------------------------------- Cartesian Forces: Max 0.010438113 RMS 0.004217991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009324344 RMS 0.003530860 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00457 0.01450 0.01666 0.02123 0.02760 Eigenvalues --- 0.04174 0.04246 0.05263 0.05657 0.06098 Eigenvalues --- 0.06365 0.06466 0.06753 0.06916 0.07311 Eigenvalues --- 0.07836 0.07955 0.08019 0.08106 0.08750 Eigenvalues --- 0.09407 0.09797 0.14474 0.14485 0.15990 Eigenvalues --- 0.16293 0.19135 0.32666 0.36028 0.36029 Eigenvalues --- 0.36029 0.36029 0.36059 0.36059 0.36059 Eigenvalues --- 0.36068 0.36367 0.38707 0.39912 0.41438 Eigenvalues --- 0.43157 0.512491000.000001000.000001000.00000 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: D18 D39 D19 D36 D15 1 0.23131 0.23131 0.23091 0.23091 0.22629 D40 D16 D37 D12 D38 1 0.22629 0.22589 0.22589 0.21062 0.21062 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06510 -0.00071 0.01026 0.00457 2 R2 0.00418 -0.00061 0.00000 0.01450 3 R3 0.00347 -0.00071 -0.00930 0.01666 4 R4 -0.06683 -0.01233 0.00000 0.02123 5 R5 0.00000 -0.00054 -0.00766 0.02760 6 R6 0.57566 0.04219 0.00000 0.04174 7 R7 -0.00418 -0.00187 0.00000 0.04246 8 R8 -0.00347 0.00030 -0.00433 0.05263 9 R9 -0.06510 -0.00071 0.00000 0.05657 10 R10 -0.00347 -0.00071 -0.00937 0.06098 11 R11 -0.00418 -0.00061 -0.00043 0.06365 12 R12 0.06683 -0.01233 0.00000 0.06466 13 R13 0.00000 -0.00054 0.00000 0.06753 14 R14 0.00347 0.00030 0.00263 0.06916 15 R15 0.00418 -0.00187 -0.00478 0.07311 16 R16 -0.57566 0.04219 0.00000 0.07836 17 A1 -0.04632 -0.02974 0.00000 0.07955 18 A2 -0.00879 0.02743 -0.00141 0.08019 19 A3 -0.01694 0.00403 -0.00005 0.08106 20 A4 0.03287 0.01948 0.00000 0.08750 21 A5 -0.02644 -0.00237 0.00000 0.09407 22 A6 -0.00554 -0.00127 0.00228 0.09797 23 A7 -0.10266 -0.00024 -0.00471 0.14474 24 A8 0.03444 0.02689 0.00000 0.14485 25 A9 0.02524 -0.02376 0.00000 0.15990 26 A10 -0.04490 -0.03609 -0.00698 0.16293 27 A11 -0.01293 0.01603 -0.00088 0.19135 28 A12 0.01726 0.00497 0.01484 0.32666 29 A13 -0.10614 0.02066 0.00027 0.36028 30 A14 -0.01001 -0.01262 0.00102 0.36029 31 A15 -0.04489 -0.01104 0.00000 0.36029 32 A16 0.00879 0.02743 0.00000 0.36029 33 A17 0.04632 -0.02974 -0.00121 0.36059 34 A18 0.01694 0.00403 0.00000 0.36059 35 A19 -0.03287 0.01948 0.00000 0.36059 36 A20 0.02644 -0.00237 0.00184 0.36068 37 A21 0.00554 -0.00127 0.00000 0.36367 38 A22 -0.02524 -0.02376 0.00000 0.38707 39 A23 -0.03444 0.02689 0.01443 0.39912 40 A24 -0.01726 0.00497 0.00943 0.41438 41 A25 0.10614 0.02066 0.00000 0.43157 42 A26 0.04489 -0.01104 -0.01038 0.51249 43 A27 0.01001 -0.01262 0.000001000.00000 44 A28 0.10266 -0.00024 0.000001000.00000 45 A29 0.01293 0.01603 0.000001000.00000 46 A30 0.04490 -0.03609 0.000001000.00000 47 D1 0.16771 -0.03608 0.000001000.00000 48 D2 0.16701 -0.07446 0.000001000.00000 49 D3 -0.01483 -0.02996 0.000001000.00000 50 D4 -0.01553 -0.06834 0.000001000.00000 51 D5 0.06246 -0.13541 0.000001000.00000 52 D6 0.17053 -0.10265 0.000001000.00000 53 D7 -0.01024 -0.12284 0.000001000.00000 54 D8 0.05815 -0.09663 0.000001000.00000 55 D9 0.16622 -0.06388 0.000001000.00000 56 D10 -0.01456 -0.08407 0.000001000.00000 57 D11 0.02006 0.18179 0.000001000.00000 58 D12 0.00949 0.21062 0.000001000.00000 59 D13 0.01743 0.21022 0.000001000.00000 60 D14 0.00074 0.19746 0.000001000.00000 61 D15 -0.00983 0.22629 0.000001000.00000 62 D16 -0.00189 0.22589 0.000001000.00000 63 D17 0.01026 0.20248 0.000001000.00000 64 D18 -0.00032 0.23131 0.000001000.00000 65 D19 0.00763 0.23091 0.000001000.00000 66 D20 -0.05262 -0.02662 0.000001000.00000 67 D21 -0.05192 -0.06500 0.000001000.00000 68 D22 0.01483 -0.02996 0.000001000.00000 69 D23 0.01553 -0.06834 0.000001000.00000 70 D24 -0.16771 -0.03608 0.000001000.00000 71 D25 -0.16701 -0.07446 0.000001000.00000 72 D26 0.01024 -0.12284 0.000001000.00000 73 D27 -0.17053 -0.10265 0.000001000.00000 74 D28 0.01456 -0.08407 0.000001000.00000 75 D29 -0.16622 -0.06388 0.000001000.00000 76 D30 0.05262 -0.02662 0.000001000.00000 77 D31 0.05192 -0.06500 0.000001000.00000 78 D32 -0.02006 0.18179 0.000001000.00000 79 D33 -0.01026 0.20248 0.000001000.00000 80 D34 -0.00074 0.19746 0.000001000.00000 81 D35 -0.01743 0.21022 0.000001000.00000 82 D36 -0.00763 0.23091 0.000001000.00000 83 D37 0.00189 0.22589 0.000001000.00000 84 D38 -0.00949 0.21062 0.000001000.00000 85 D39 0.00032 0.23131 0.000001000.00000 86 D40 0.00983 0.22629 0.000001000.00000 87 D41 -0.06246 -0.13541 0.000001000.00000 88 D42 -0.05815 -0.09663 0.000001000.00000 RFO step: Lambda0=1.279161395D-02 Lambda=-9.00469068D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.877 Iteration 1 RMS(Cart)= 0.11585765 RMS(Int)= 0.01835295 Iteration 2 RMS(Cart)= 0.01598242 RMS(Int)= 0.00177318 Iteration 3 RMS(Cart)= 0.00021958 RMS(Int)= 0.00176122 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00176122 ClnCor: largest displacement from symmetrization is 5.60D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60111 0.00212 0.00000 0.01321 0.01292 2.61403 R2 2.02770 0.00050 0.00000 0.00284 0.00284 2.03055 R3 2.02944 0.00061 0.00000 0.00232 0.00232 2.03176 R4 2.61922 0.00464 0.00000 0.03500 0.03508 2.65430 R5 2.03748 -0.00255 0.00000 0.00081 0.00081 2.03829 R6 3.99544 0.00875 0.00000 -0.12396 -0.12382 3.87162 R7 2.02757 0.00170 0.00000 0.00710 0.00710 2.03468 R8 2.02931 -0.00035 0.00000 -0.00095 -0.00095 2.02836 R9 2.60111 0.00212 0.00000 0.01321 0.01292 2.61403 R10 2.02944 0.00061 0.00000 0.00232 0.00232 2.03176 R11 2.02770 0.00050 0.00000 0.00284 0.00284 2.03055 R12 2.61922 0.00464 0.00000 0.03500 0.03508 2.65430 R13 2.03748 -0.00255 0.00000 0.00081 0.00081 2.03829 R14 2.02931 -0.00035 0.00000 -0.00095 -0.00095 2.02836 R15 2.02757 0.00170 0.00000 0.00710 0.00710 2.03468 R16 3.99544 0.00875 0.00000 -0.12396 -0.12382 3.87162 A1 2.13973 0.00095 0.00000 0.04707 0.04722 2.18696 A2 2.04659 -0.00155 0.00000 -0.05726 -0.05783 1.98876 A3 2.00994 -0.00031 0.00000 -0.01817 -0.01899 1.99095 A4 2.06490 0.00682 0.00000 -0.01579 -0.02038 2.04452 A5 2.05523 -0.00114 0.00000 0.00315 0.00320 2.05843 A6 2.08030 -0.00635 0.00000 -0.01968 -0.01942 2.06089 A7 1.76336 0.00346 0.00000 0.06245 0.05694 1.82030 A8 2.07244 -0.00273 0.00000 -0.06300 -0.06544 2.00699 A9 2.10775 0.00113 0.00000 0.03625 0.03637 2.14412 A10 1.78797 0.00242 0.00000 0.06172 0.06583 1.85380 A11 1.57769 -0.00319 0.00000 -0.02852 -0.02755 1.55013 A12 2.00292 0.00037 0.00000 -0.01676 -0.01745 1.98546 A13 1.72241 0.00193 0.00000 0.01986 0.01540 1.73781 A14 1.64269 -0.00241 0.00000 0.02054 0.02143 1.66412 A15 1.73321 0.00223 0.00000 0.02002 0.02116 1.75437 A16 2.04659 -0.00155 0.00000 -0.05726 -0.05783 1.98876 A17 2.13973 0.00095 0.00000 0.04707 0.04722 2.18696 A18 2.00994 -0.00031 0.00000 -0.01817 -0.01899 1.99095 A19 2.06490 0.00682 0.00000 -0.01579 -0.02038 2.04452 A20 2.05523 -0.00114 0.00000 0.00315 0.00320 2.05843 A21 2.08030 -0.00635 0.00000 -0.01968 -0.01942 2.06089 A22 2.10775 0.00113 0.00000 0.03625 0.03637 2.14412 A23 2.07244 -0.00273 0.00000 -0.06300 -0.06544 2.00699 A24 2.00292 0.00037 0.00000 -0.01676 -0.01745 1.98546 A25 1.72241 0.00193 0.00000 0.01986 0.01540 1.73781 A26 1.73321 0.00223 0.00000 0.02002 0.02116 1.75437 A27 1.64269 -0.00241 0.00000 0.02054 0.02143 1.66412 A28 1.76336 0.00346 0.00000 0.06245 0.05694 1.82030 A29 1.57769 -0.00319 0.00000 -0.02852 -0.02755 1.55013 A30 1.78797 0.00242 0.00000 0.06172 0.06583 1.85380 D1 -3.00475 -0.00485 0.00000 -0.02424 -0.02563 -3.03038 D2 0.56549 -0.00160 0.00000 0.05973 0.06004 0.62553 D3 -0.32052 -0.00723 0.00000 -0.10077 -0.10104 -0.42156 D4 -3.03346 -0.00399 0.00000 -0.01680 -0.01538 -3.04884 D5 -0.90346 0.00310 0.00000 0.20733 0.20685 -0.69661 D6 -2.83964 -0.00099 0.00000 0.11738 0.12030 -2.71934 D7 0.79190 0.00175 0.00000 0.22206 0.22189 1.01378 D8 1.80321 0.00117 0.00000 0.12784 0.12672 1.92993 D9 -0.13297 -0.00291 0.00000 0.03790 0.04017 -0.09280 D10 -2.78461 -0.00017 0.00000 0.14258 0.14175 -2.64286 D11 -0.52548 0.00402 0.00000 -0.16982 -0.16953 -0.69501 D12 1.54092 0.00223 0.00000 -0.22088 -0.22152 1.31940 D13 -2.71168 0.00175 0.00000 -0.23180 -0.23230 -2.94399 D14 1.62138 0.00330 0.00000 -0.19100 -0.18917 1.43221 D15 -2.59540 0.00151 0.00000 -0.24206 -0.24116 -2.83656 D16 -0.56483 0.00102 0.00000 -0.25298 -0.25194 -0.81676 D17 -2.64607 0.00316 0.00000 -0.20836 -0.20764 -2.85371 D18 -0.57967 0.00138 0.00000 -0.25942 -0.25963 -0.83930 D19 1.45091 0.00089 0.00000 -0.27035 -0.27041 1.18050 D20 1.41145 -0.00932 0.00000 -0.07995 -0.08298 1.32848 D21 -1.30149 -0.00608 0.00000 0.00402 0.00269 -1.29880 D22 -0.32052 -0.00723 0.00000 -0.10077 -0.10104 -0.42156 D23 -3.03346 -0.00399 0.00000 -0.01680 -0.01538 -3.04884 D24 -3.00475 -0.00485 0.00000 -0.02424 -0.02563 -3.03038 D25 0.56549 -0.00160 0.00000 0.05973 0.06004 0.62553 D26 0.79190 0.00175 0.00000 0.22206 0.22189 1.01378 D27 -2.83964 -0.00099 0.00000 0.11738 0.12030 -2.71934 D28 -2.78461 -0.00017 0.00000 0.14258 0.14175 -2.64286 D29 -0.13297 -0.00291 0.00000 0.03790 0.04017 -0.09280 D30 1.41145 -0.00932 0.00000 -0.07995 -0.08298 1.32848 D31 -1.30149 -0.00608 0.00000 0.00402 0.00269 -1.29880 D32 -0.52548 0.00402 0.00000 -0.16982 -0.16953 -0.69501 D33 -2.64607 0.00316 0.00000 -0.20836 -0.20764 -2.85371 D34 1.62138 0.00330 0.00000 -0.19100 -0.18917 1.43221 D35 -2.71168 0.00175 0.00000 -0.23180 -0.23230 -2.94399 D36 1.45091 0.00089 0.00000 -0.27035 -0.27041 1.18050 D37 -0.56483 0.00102 0.00000 -0.25298 -0.25194 -0.81676 D38 1.54092 0.00223 0.00000 -0.22088 -0.22152 1.31940 D39 -0.57967 0.00138 0.00000 -0.25942 -0.25963 -0.83930 D40 -2.59540 0.00151 0.00000 -0.24206 -0.24116 -2.83656 D41 -0.90346 0.00310 0.00000 0.20733 0.20685 -0.69661 D42 1.80321 0.00117 0.00000 0.12784 0.12672 1.92993 Item Value Threshold Converged? Maximum Force 0.009324 0.000450 NO RMS Force 0.003531 0.000300 NO Maximum Displacement 0.385198 0.001800 NO RMS Displacement 0.126823 0.001200 NO Predicted change in Energy= 8.875250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362823 0.127010 -1.112380 2 6 0 -2.074171 -0.537529 0.065989 3 6 0 -0.848236 -0.241990 0.684563 4 6 0 0.477011 -0.081960 -0.869650 5 6 0 0.029723 -1.124266 -1.661494 6 6 0 -1.148967 -0.911468 -2.395184 7 1 0 -3.296691 0.075893 -1.641405 8 1 0 -2.487800 -1.524047 0.204222 9 1 0 0.258111 -2.130850 -1.348377 10 1 0 -1.256270 -0.114682 -3.106330 11 1 0 -1.687074 -1.805419 -2.660859 12 1 0 -1.846999 1.063882 -1.222690 13 1 0 -0.465124 -1.015711 1.327893 14 1 0 -0.574704 0.749766 0.990683 15 1 0 0.138278 0.886582 -1.190833 16 1 0 1.407703 -0.065016 -0.332887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383287 0.000000 3 C 2.378894 1.404598 0.000000 4 C 2.857838 2.755266 2.048773 0.000000 5 C 2.755266 2.784749 2.655787 1.383287 0.000000 6 C 2.048773 2.655787 3.165989 2.378894 1.404598 7 H 1.074519 2.187701 3.392066 3.855042 3.536356 8 H 2.115431 1.078617 2.136017 3.467408 3.158899 9 H 3.467408 3.158899 2.987414 2.115431 1.078617 10 H 2.293188 3.303236 3.814914 2.829853 2.181877 11 H 2.566848 3.032011 3.786794 3.295755 2.100022 12 H 1.075161 2.068047 2.518024 2.615074 2.915926 13 H 3.295755 2.100022 1.076704 2.566848 3.032011 14 H 2.829853 2.181877 1.073363 2.293188 3.303236 15 H 2.615074 2.915926 2.400833 1.075161 2.068047 16 H 3.855042 3.536356 2.481085 1.074519 2.187701 6 7 8 9 10 6 C 0.000000 7 H 2.481085 0.000000 8 H 2.987414 2.573023 0.000000 9 H 2.136017 4.194306 3.212289 0.000000 10 H 1.073363 2.519056 3.802990 3.073871 0.000000 11 H 1.076704 2.677591 2.988148 2.369021 1.800729 12 H 2.400833 1.803622 3.023918 3.828002 2.299147 13 H 3.786794 4.245715 2.369021 2.988148 4.593484 14 H 3.814914 3.845933 3.073871 3.802990 4.242324 15 H 2.518024 3.557984 3.828002 3.023918 2.572241 16 H 3.392066 4.885018 4.194306 2.573023 3.845933 11 12 13 14 15 11 H 0.000000 12 H 3.213533 0.000000 13 H 4.245815 3.569280 0.000000 14 H 4.593484 2.572241 1.800729 0.000000 15 H 3.569280 1.993433 3.213533 2.299147 0.000000 16 H 4.245715 3.557984 2.677591 2.519056 1.803622 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142595 0.858071 0.482018 2 6 0 0.208486 1.376677 -0.396601 3 6 0 -1.142595 1.095604 -0.134928 4 6 0 -1.142595 -0.858071 0.482018 5 6 0 -0.208486 -1.376677 -0.396601 6 6 0 1.142595 -1.095604 -0.134928 7 1 0 2.195996 1.069322 0.464427 8 1 0 0.506943 1.524044 -1.422575 9 1 0 -0.506943 -1.524044 -1.422575 10 1 0 1.625216 -1.363086 0.785745 11 1 0 1.790973 -1.139804 -0.993383 12 1 0 0.752663 0.653409 1.462853 13 1 0 -1.790973 1.139804 -0.993383 14 1 0 -1.625216 1.363086 0.785745 15 1 0 -0.752663 -0.653409 1.462853 16 1 0 -2.195996 -1.069322 0.464427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6502250 3.9462821 2.6178163 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 232.8083909625 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (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=4687257. SCF Done: E(RHF) = -231.576663444 A.U. after 12 cycles Convg = 0.4483D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.004796036 0.000411242 0.003465086 2 6 0.007375239 0.005469162 0.001351871 3 6 -0.006753026 -0.008919645 0.001574639 4 6 0.004652371 -0.001957012 -0.003115037 5 6 -0.006349569 0.005566545 -0.003850974 6 6 0.005016148 -0.009768297 0.002657359 7 1 -0.000209828 -0.006381686 0.002467637 8 1 -0.001487273 0.003723018 0.002142578 9 1 0.002030860 0.002125703 -0.003467056 10 1 0.004586261 0.002627986 0.001544651 11 1 -0.002113895 0.001869738 -0.005294884 12 1 -0.007091458 0.002923462 -0.003947080 13 1 0.002617626 0.003550158 0.004067515 14 1 -0.004111973 0.002475119 -0.002700280 15 1 0.007645325 0.003035881 0.002597550 16 1 -0.001010773 -0.006751374 0.000506425 ------------------------------------------------------------------- Cartesian Forces: Max 0.009768297 RMS 0.004364717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008197372 RMS 0.002899970 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00623 0.01339 0.01616 0.02201 0.02852 Eigenvalues --- 0.04024 0.04392 0.05311 0.05640 0.05923 Eigenvalues --- 0.06414 0.06554 0.06707 0.06804 0.07440 Eigenvalues --- 0.07760 0.07921 0.07963 0.08181 0.08775 Eigenvalues --- 0.09756 0.10153 0.13937 0.13947 0.16248 Eigenvalues --- 0.17047 0.19659 0.32249 0.36028 0.36029 Eigenvalues --- 0.36029 0.36030 0.36059 0.36059 0.36059 Eigenvalues --- 0.36069 0.36367 0.38481 0.39590 0.41747 Eigenvalues --- 0.42867 0.509291000.000001000.000001000.00000 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: D19 D36 D16 D37 D18 1 0.22638 0.22638 0.22398 0.22398 0.22242 D39 D15 D40 D17 D33 1 0.22242 0.22002 0.22002 0.20436 0.20436 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06226 -0.00409 0.01542 0.00623 2 R2 0.00419 0.00105 0.00000 0.01339 3 R3 0.00348 0.00036 -0.00721 0.01616 4 R4 -0.07028 -0.01103 0.00000 0.02201 5 R5 0.00000 0.00073 -0.00166 0.02852 6 R6 0.57806 0.04360 0.00000 0.04024 7 R7 -0.00419 -0.00343 0.00000 0.04392 8 R8 -0.00348 -0.00109 0.00041 0.05311 9 R9 -0.06226 -0.00409 0.00000 0.05640 10 R10 -0.00348 0.00036 0.00421 0.05923 11 R11 -0.00419 0.00105 -0.00088 0.06414 12 R12 0.07028 -0.01103 0.00000 0.06554 13 R13 0.00000 0.00073 0.00000 0.06707 14 R14 0.00348 -0.00109 0.00085 0.06804 15 R15 0.00419 -0.00343 0.00106 0.07440 16 R16 -0.57806 0.04360 0.00000 0.07760 17 A1 -0.05435 -0.02156 0.00000 0.07921 18 A2 -0.00931 0.01833 -0.00207 0.07963 19 A3 -0.01995 0.01254 0.00049 0.08181 20 A4 0.03501 0.01261 0.00000 0.08775 21 A5 -0.02509 -0.00562 0.00000 0.09756 22 A6 -0.00958 0.00905 -0.00243 0.10153 23 A7 -0.09967 0.00996 0.00000 0.13937 24 A8 0.04065 0.03332 -0.00274 0.13947 25 A9 0.03150 -0.02686 0.00001 0.16248 26 A10 -0.04954 -0.03894 0.00000 0.17047 27 A11 -0.01242 -0.00111 -0.00066 0.19659 28 A12 0.02068 0.00669 0.01059 0.32249 29 A13 -0.10442 0.02212 0.00013 0.36028 30 A14 -0.00937 -0.02119 0.00000 0.36029 31 A15 -0.04686 -0.01910 0.00000 0.36029 32 A16 0.00931 0.01833 -0.00089 0.36030 33 A17 0.05435 -0.02156 0.00161 0.36059 34 A18 0.01995 0.01254 0.00000 0.36059 35 A19 -0.03501 0.01261 0.00000 0.36059 36 A20 0.02509 -0.00562 -0.00018 0.36069 37 A21 0.00958 0.00905 0.00000 0.36367 38 A22 -0.03150 -0.02686 0.00000 0.38481 39 A23 -0.04065 0.03332 -0.00859 0.39590 40 A24 -0.02068 0.00669 0.00342 0.41747 41 A25 0.10442 0.02212 0.00000 0.42867 42 A26 0.04686 -0.01910 -0.01440 0.50929 43 A27 0.00937 -0.02119 0.000001000.00000 44 A28 0.09967 0.00996 0.000001000.00000 45 A29 0.01242 -0.00111 0.000001000.00000 46 A30 0.04954 -0.03894 0.000001000.00000 47 D1 0.16429 -0.02340 0.000001000.00000 48 D2 0.16635 -0.05794 0.000001000.00000 49 D3 -0.01658 0.00143 0.000001000.00000 50 D4 -0.01451 -0.03310 0.000001000.00000 51 D5 0.06457 -0.14525 0.000001000.00000 52 D6 0.16804 -0.12129 0.000001000.00000 53 D7 -0.00842 -0.14913 0.000001000.00000 54 D8 0.05786 -0.11508 0.000001000.00000 55 D9 0.16133 -0.09112 0.000001000.00000 56 D10 -0.01513 -0.11896 0.000001000.00000 57 D11 0.02636 0.17749 0.000001000.00000 58 D12 0.01460 0.19554 0.000001000.00000 59 D13 0.02384 0.19951 0.000001000.00000 60 D14 -0.00077 0.20196 0.000001000.00000 61 D15 -0.01252 0.22002 0.000001000.00000 62 D16 -0.00329 0.22398 0.000001000.00000 63 D17 0.01162 0.20436 0.000001000.00000 64 D18 -0.00014 0.22242 0.000001000.00000 65 D19 0.00910 0.22638 0.000001000.00000 66 D20 -0.04192 -0.00709 0.000001000.00000 67 D21 -0.04398 -0.04162 0.000001000.00000 68 D22 0.01658 0.00143 0.000001000.00000 69 D23 0.01451 -0.03310 0.000001000.00000 70 D24 -0.16429 -0.02340 0.000001000.00000 71 D25 -0.16635 -0.05794 0.000001000.00000 72 D26 0.00842 -0.14913 0.000001000.00000 73 D27 -0.16804 -0.12129 0.000001000.00000 74 D28 0.01513 -0.11896 0.000001000.00000 75 D29 -0.16133 -0.09112 0.000001000.00000 76 D30 0.04192 -0.00709 0.000001000.00000 77 D31 0.04398 -0.04162 0.000001000.00000 78 D32 -0.02636 0.17749 0.000001000.00000 79 D33 -0.01162 0.20436 0.000001000.00000 80 D34 0.00077 0.20196 0.000001000.00000 81 D35 -0.02384 0.19951 0.000001000.00000 82 D36 -0.00910 0.22638 0.000001000.00000 83 D37 0.00329 0.22398 0.000001000.00000 84 D38 -0.01460 0.19554 0.000001000.00000 85 D39 0.00014 0.22242 0.000001000.00000 86 D40 0.01252 0.22002 0.000001000.00000 87 D41 -0.06457 -0.14525 0.000001000.00000 88 D42 -0.05786 -0.11508 0.000001000.00000 RFO step: Lambda0=1.884890016D-02 Lambda=-4.10462633D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12650205 RMS(Int)= 0.02299154 Iteration 2 RMS(Cart)= 0.02156045 RMS(Int)= 0.00257951 Iteration 3 RMS(Cart)= 0.00047379 RMS(Int)= 0.00254117 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00254117 ClnCor: largest displacement from symmetrization is 1.47D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61403 -0.00029 0.00000 0.01402 0.01465 2.62869 R2 2.03055 -0.00073 0.00000 -0.00260 -0.00260 2.02795 R3 2.03176 -0.00045 0.00000 -0.00159 -0.00159 2.03017 R4 2.65430 -0.00212 0.00000 0.01767 0.01759 2.67190 R5 2.03829 -0.00256 0.00000 -0.00193 -0.00193 2.03636 R6 3.87162 0.00820 0.00000 -0.11644 -0.11682 3.75480 R7 2.03468 0.00081 0.00000 0.00749 0.00749 2.04216 R8 2.02836 0.00047 0.00000 0.00309 0.00309 2.03146 R9 2.61403 -0.00029 0.00000 0.01402 0.01465 2.62869 R10 2.03176 -0.00045 0.00000 -0.00159 -0.00159 2.03017 R11 2.03055 -0.00073 0.00000 -0.00260 -0.00260 2.02795 R12 2.65430 -0.00212 0.00000 0.01767 0.01759 2.67190 R13 2.03829 -0.00256 0.00000 -0.00193 -0.00193 2.03636 R14 2.02836 0.00047 0.00000 0.00309 0.00309 2.03146 R15 2.03468 0.00081 0.00000 0.00749 0.00749 2.04216 R16 3.87162 0.00820 0.00000 -0.11644 -0.11682 3.75480 A1 2.18696 -0.00088 0.00000 0.01083 0.01143 2.19839 A2 1.98876 0.00086 0.00000 -0.01724 -0.01797 1.97079 A3 1.99095 -0.00060 0.00000 -0.03457 -0.03654 1.95442 A4 2.04452 0.00702 0.00000 0.00286 -0.00352 2.04099 A5 2.05843 -0.00228 0.00000 0.00804 0.01088 2.06931 A6 2.06089 -0.00463 0.00000 -0.02758 -0.02609 2.03479 A7 1.82030 -0.00002 0.00000 0.01549 0.00599 1.82629 A8 2.00699 -0.00050 0.00000 -0.05944 -0.05837 1.94862 A9 2.14412 0.00012 0.00000 0.03237 0.03284 2.17697 A10 1.85380 0.00124 0.00000 0.05628 0.05970 1.91349 A11 1.55013 -0.00039 0.00000 0.02095 0.02410 1.57424 A12 1.98546 -0.00003 0.00000 -0.02044 -0.02289 1.96257 A13 1.73781 0.00048 0.00000 0.00275 -0.00238 1.73543 A14 1.66412 -0.00083 0.00000 0.04466 0.04399 1.70812 A15 1.75437 0.00146 0.00000 0.03357 0.03740 1.79177 A16 1.98876 0.00086 0.00000 -0.01724 -0.01797 1.97079 A17 2.18696 -0.00088 0.00000 0.01083 0.01143 2.19839 A18 1.99095 -0.00060 0.00000 -0.03457 -0.03654 1.95442 A19 2.04452 0.00702 0.00000 0.00286 -0.00352 2.04099 A20 2.05843 -0.00228 0.00000 0.00804 0.01088 2.06931 A21 2.06089 -0.00463 0.00000 -0.02758 -0.02609 2.03479 A22 2.14412 0.00012 0.00000 0.03237 0.03284 2.17697 A23 2.00699 -0.00050 0.00000 -0.05944 -0.05837 1.94862 A24 1.98546 -0.00003 0.00000 -0.02044 -0.02289 1.96257 A25 1.73781 0.00048 0.00000 0.00275 -0.00238 1.73543 A26 1.75437 0.00146 0.00000 0.03357 0.03740 1.79177 A27 1.66412 -0.00083 0.00000 0.04466 0.04399 1.70812 A28 1.82030 -0.00002 0.00000 0.01549 0.00599 1.82629 A29 1.55013 -0.00039 0.00000 0.02095 0.02410 1.57424 A30 1.85380 0.00124 0.00000 0.05628 0.05970 1.91349 D1 -3.03038 -0.00266 0.00000 -0.00552 -0.00857 -3.03895 D2 0.62553 -0.00152 0.00000 0.03581 0.03529 0.66082 D3 -0.42156 -0.00409 0.00000 -0.10339 -0.10462 -0.52618 D4 -3.04884 -0.00295 0.00000 -0.06207 -0.06076 -3.10960 D5 -0.69661 0.00123 0.00000 0.22465 0.22467 -0.47194 D6 -2.71934 0.00000 0.00000 0.17661 0.17900 -2.54034 D7 1.01378 0.00078 0.00000 0.27256 0.27155 1.28533 D8 1.92993 0.00080 0.00000 0.19400 0.19266 2.12259 D9 -0.09280 -0.00043 0.00000 0.14596 0.14699 0.05419 D10 -2.64286 0.00034 0.00000 0.24190 0.23954 -2.40332 D11 -0.69501 0.00355 0.00000 -0.19771 -0.19564 -0.89065 D12 1.31940 0.00433 0.00000 -0.20466 -0.20420 1.11520 D13 -2.94399 0.00378 0.00000 -0.22274 -0.22163 3.11757 D14 1.43221 0.00356 0.00000 -0.23107 -0.23077 1.20144 D15 -2.83656 0.00434 0.00000 -0.23802 -0.23934 -3.07590 D16 -0.81676 0.00379 0.00000 -0.25610 -0.25677 -1.07353 D17 -2.85371 0.00353 0.00000 -0.23982 -0.23847 -3.09218 D18 -0.83930 0.00432 0.00000 -0.24676 -0.24703 -1.08633 D19 1.18050 0.00377 0.00000 -0.26485 -0.26447 0.91603 D20 1.32848 -0.00457 0.00000 -0.05626 -0.06113 1.26735 D21 -1.29880 -0.00343 0.00000 -0.01494 -0.01726 -1.31607 D22 -0.42156 -0.00409 0.00000 -0.10339 -0.10462 -0.52618 D23 -3.04884 -0.00295 0.00000 -0.06207 -0.06076 -3.10960 D24 -3.03038 -0.00266 0.00000 -0.00552 -0.00857 -3.03895 D25 0.62553 -0.00152 0.00000 0.03581 0.03529 0.66082 D26 1.01378 0.00078 0.00000 0.27256 0.27155 1.28533 D27 -2.71934 0.00000 0.00000 0.17661 0.17900 -2.54034 D28 -2.64286 0.00034 0.00000 0.24190 0.23954 -2.40332 D29 -0.09280 -0.00043 0.00000 0.14596 0.14699 0.05419 D30 1.32848 -0.00457 0.00000 -0.05626 -0.06113 1.26735 D31 -1.29880 -0.00343 0.00000 -0.01494 -0.01726 -1.31607 D32 -0.69501 0.00355 0.00000 -0.19771 -0.19564 -0.89065 D33 -2.85371 0.00353 0.00000 -0.23982 -0.23847 -3.09218 D34 1.43221 0.00356 0.00000 -0.23107 -0.23077 1.20144 D35 -2.94399 0.00378 0.00000 -0.22274 -0.22163 3.11757 D36 1.18050 0.00377 0.00000 -0.26485 -0.26447 0.91603 D37 -0.81676 0.00379 0.00000 -0.25610 -0.25677 -1.07353 D38 1.31940 0.00433 0.00000 -0.20466 -0.20420 1.11520 D39 -0.83930 0.00432 0.00000 -0.24676 -0.24703 -1.08633 D40 -2.83656 0.00434 0.00000 -0.23802 -0.23934 -3.07590 D41 -0.69661 0.00123 0.00000 0.22465 0.22467 -0.47194 D42 1.92993 0.00080 0.00000 0.19400 0.19266 2.12259 Item Value Threshold Converged? Maximum Force 0.008197 0.000450 NO RMS Force 0.002900 0.000300 NO Maximum Displacement 0.424881 0.001800 NO RMS Displacement 0.144212 0.001200 NO Predicted change in Energy= 2.134270D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291115 0.182644 -1.162485 2 6 0 -2.098094 -0.470453 0.050445 3 6 0 -0.829830 -0.329262 0.659297 4 6 0 0.418218 0.001370 -0.851014 5 6 0 0.065637 -1.062328 -1.675166 6 6 0 -1.181375 -0.974847 -2.335802 7 1 0 -3.215922 0.247656 -1.702989 8 1 0 -2.615108 -1.400027 0.223069 9 1 0 0.404345 -2.051232 -1.413339 10 1 0 -1.387703 -0.331457 -3.171927 11 1 0 -1.648295 -1.944270 -2.436022 12 1 0 -1.709795 1.081786 -1.250637 13 1 0 -0.536551 -1.228136 1.182605 14 1 0 -0.480825 0.562481 1.147782 15 1 0 0.007560 0.938466 -1.178690 16 1 0 1.360818 0.127806 -0.353865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391040 0.000000 3 C 2.390877 1.413906 0.000000 4 C 2.733197 2.714236 1.986953 0.000000 5 C 2.714236 2.830156 2.605564 1.391040 0.000000 6 C 1.986953 2.605564 3.083989 2.390877 1.413906 7 H 1.073144 2.199943 3.406855 3.740787 3.533477 8 H 2.128281 1.077594 2.126981 3.509791 3.302079 9 H 3.509791 3.302079 2.963814 2.128281 1.077594 10 H 2.262369 3.302675 3.871629 2.959521 2.210580 11 H 2.561030 2.925231 3.585964 3.250884 2.072266 12 H 1.074318 2.062289 2.532438 2.419801 2.815956 13 H 3.250884 2.072266 1.080666 2.561030 2.925231 14 H 2.959521 2.210580 1.075001 2.262369 3.302675 15 H 2.419801 2.815956 2.384649 1.074318 2.062289 16 H 3.740787 3.533477 2.456491 1.073144 2.199943 6 7 8 9 10 6 C 0.000000 7 H 2.456491 0.000000 8 H 2.963814 2.604906 0.000000 9 H 2.126981 4.298269 3.495567 0.000000 10 H 1.075001 2.415686 3.764886 3.043303 0.000000 11 H 1.080666 2.792728 2.881266 2.295791 1.791823 12 H 2.384649 1.780116 3.025028 3.783102 2.406732 13 H 3.585964 4.205192 2.295791 2.881266 4.526637 14 H 3.871629 3.963176 3.043303 3.764886 4.503493 15 H 2.532438 3.338104 3.783102 3.025028 2.744532 16 H 3.406855 4.772949 4.298269 2.604906 3.963176 11 12 13 14 15 11 H 0.000000 12 H 3.250528 0.000000 13 H 3.852698 3.554280 0.000000 14 H 4.526637 2.744532 1.791823 0.000000 15 H 3.554280 1.724826 3.250528 2.406732 0.000000 16 H 4.205192 3.338104 2.792728 2.415686 1.780116 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.123840 0.777544 0.540422 2 6 0 0.243998 1.393883 -0.343319 3 6 0 -1.123840 1.055808 -0.225607 4 6 0 -1.123840 -0.777544 0.540422 5 6 0 -0.243998 -1.393883 -0.343319 6 6 0 1.123840 -1.055808 -0.225607 7 1 0 2.170853 0.991291 0.638972 8 1 0 0.595918 1.643055 -1.330879 9 1 0 -0.595918 -1.643055 -1.330879 10 1 0 1.771515 -1.389999 0.564621 11 1 0 1.616636 -1.047525 -1.187336 12 1 0 0.670828 0.541984 1.485648 13 1 0 -1.616636 1.047525 -1.187336 14 1 0 -1.771515 1.389999 0.564621 15 1 0 -0.670828 -0.541984 1.485648 16 1 0 -2.170853 -0.991291 0.638972 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6739359 4.0293428 2.7057058 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 234.2053188457 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (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=4687257. SCF Done: E(RHF) = -231.555397577 A.U. after 12 cycles Convg = 0.8460D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.008255291 0.003915531 0.008397293 2 6 0.005190951 0.003177366 0.001558405 3 6 -0.008793450 -0.006194291 0.003488606 4 6 0.008473922 -0.001563171 -0.008929999 5 6 -0.004611006 0.003062552 -0.002971473 6 6 0.007425258 -0.008526777 -0.000154930 7 1 -0.003653118 -0.009484714 0.003106160 8 1 -0.001444064 0.002080126 -0.002340176 9 1 0.001878264 0.002591659 0.001282221 10 1 0.005203075 0.005513881 0.002734463 11 1 -0.005271489 0.003014224 -0.006869010 12 1 -0.008552087 0.001052476 -0.006995287 13 1 0.005986981 0.004684119 0.005125673 14 1 -0.004259876 0.004634475 -0.005032620 15 1 0.008875084 0.002422806 0.006208288 16 1 0.001806845 -0.010380263 0.001392385 ------------------------------------------------------------------- Cartesian Forces: Max 0.010380263 RMS 0.005470991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009781270 RMS 0.003895059 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00686 0.01253 0.01554 0.02234 0.02913 Eigenvalues --- 0.03971 0.04525 0.05431 0.05578 0.05758 Eigenvalues --- 0.06458 0.06527 0.06847 0.06878 0.07623 Eigenvalues --- 0.07719 0.07779 0.07804 0.08109 0.08883 Eigenvalues --- 0.09741 0.10258 0.13696 0.13728 0.16173 Eigenvalues --- 0.17819 0.20169 0.31764 0.36029 0.36029 Eigenvalues --- 0.36029 0.36032 0.36059 0.36059 0.36060 Eigenvalues --- 0.36069 0.36367 0.38172 0.39308 0.42082 Eigenvalues --- 0.42558 0.503911000.000001000.000001000.00000 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: D7 D26 D19 D36 D16 1 0.24326 0.24326 -0.21034 -0.21034 -0.19689 D37 D18 D39 D10 D28 1 -0.19689 -0.19615 -0.19615 0.18478 0.18478 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05923 0.00936 -0.01910 0.00686 2 R2 0.00421 0.00204 0.00000 0.01253 3 R3 0.00349 -0.00730 -0.01282 0.01554 4 R4 -0.07594 0.02836 0.00000 0.02234 5 R5 0.00000 0.00095 -0.00552 0.02913 6 R6 0.57991 -0.10119 0.00000 0.03971 7 R7 -0.00421 0.00490 0.00000 0.04525 8 R8 -0.00349 0.00182 -0.00013 0.05431 9 R9 -0.05923 0.00936 0.00000 0.05578 10 R10 -0.00349 -0.00730 0.00977 0.05758 11 R11 -0.00421 0.00204 -0.00208 0.06458 12 R12 0.07594 0.02836 0.00000 0.06527 13 R13 0.00000 0.00095 -0.00403 0.06847 14 R14 0.00349 0.00182 0.00000 0.06878 15 R15 0.00421 0.00490 0.00000 0.07623 16 R16 -0.57991 -0.10119 -0.00551 0.07719 17 A1 -0.06369 0.01032 0.00000 0.07779 18 A2 -0.01018 -0.01961 -0.00052 0.07804 19 A3 -0.02419 -0.02937 0.00472 0.08109 20 A4 0.03773 -0.01169 0.00000 0.08883 21 A5 -0.02416 -0.00680 0.00000 0.09741 22 A6 -0.01484 -0.01283 -0.00571 0.10258 23 A7 -0.09369 0.03167 0.00000 0.13696 24 A8 0.04089 -0.05959 0.00350 0.13728 25 A9 0.03964 0.04048 -0.00354 0.16173 26 A10 -0.05578 0.01958 0.00000 0.17819 27 A11 -0.01239 0.02180 -0.00759 0.20169 28 A12 0.02539 -0.02345 0.01343 0.31764 29 A13 -0.10331 0.00291 -0.00067 0.36029 30 A14 -0.00464 0.02268 0.00000 0.36029 31 A15 -0.05278 0.03825 0.00000 0.36029 32 A16 0.01018 -0.01961 -0.00460 0.36032 33 A17 0.06369 0.01032 0.00000 0.36059 34 A18 0.02419 -0.02937 0.00000 0.36059 35 A19 -0.03773 -0.01169 -0.00081 0.36060 36 A20 0.02416 -0.00680 0.00137 0.36069 37 A21 0.01484 -0.01283 0.00000 0.36367 38 A22 -0.03964 0.04048 0.00000 0.38172 39 A23 -0.04089 -0.05959 -0.00776 0.39308 40 A24 -0.02539 -0.02345 0.01172 0.42082 41 A25 0.10331 0.00291 0.00000 0.42558 42 A26 0.05278 0.03825 -0.00946 0.50391 43 A27 0.00464 0.02268 0.000001000.00000 44 A28 0.09369 0.03167 0.000001000.00000 45 A29 0.01239 0.02180 0.000001000.00000 46 A30 0.05578 0.01958 0.000001000.00000 47 D1 0.15799 -0.03185 0.000001000.00000 48 D2 0.16475 0.02980 0.000001000.00000 49 D3 -0.02092 -0.11182 0.000001000.00000 50 D4 -0.01416 -0.05017 0.000001000.00000 51 D5 0.06568 0.17540 0.000001000.00000 52 D6 0.16680 0.16383 0.000001000.00000 53 D7 -0.00518 0.24326 0.000001000.00000 54 D8 0.05559 0.11693 0.000001000.00000 55 D9 0.15672 0.10535 0.000001000.00000 56 D10 -0.01526 0.18478 0.000001000.00000 57 D11 0.03371 -0.12619 0.000001000.00000 58 D12 0.01942 -0.14029 0.000001000.00000 59 D13 0.03004 -0.15449 0.000001000.00000 60 D14 0.00098 -0.16859 0.000001000.00000 61 D15 -0.01331 -0.18270 0.000001000.00000 62 D16 -0.00269 -0.19689 0.000001000.00000 63 D17 0.01432 -0.18205 0.000001000.00000 64 D18 0.00004 -0.19615 0.000001000.00000 65 D19 0.01065 -0.21034 0.000001000.00000 66 D20 -0.03023 -0.09032 0.000001000.00000 67 D21 -0.03699 -0.02867 0.000001000.00000 68 D22 0.02092 -0.11182 0.000001000.00000 69 D23 0.01416 -0.05017 0.000001000.00000 70 D24 -0.15799 -0.03185 0.000001000.00000 71 D25 -0.16475 0.02980 0.000001000.00000 72 D26 0.00518 0.24326 0.000001000.00000 73 D27 -0.16680 0.16383 0.000001000.00000 74 D28 0.01526 0.18478 0.000001000.00000 75 D29 -0.15672 0.10535 0.000001000.00000 76 D30 0.03023 -0.09032 0.000001000.00000 77 D31 0.03699 -0.02867 0.000001000.00000 78 D32 -0.03371 -0.12619 0.000001000.00000 79 D33 -0.01432 -0.18205 0.000001000.00000 80 D34 -0.00098 -0.16859 0.000001000.00000 81 D35 -0.03004 -0.15449 0.000001000.00000 82 D36 -0.01065 -0.21034 0.000001000.00000 83 D37 0.00269 -0.19689 0.000001000.00000 84 D38 -0.01942 -0.14029 0.000001000.00000 85 D39 -0.00004 -0.19615 0.000001000.00000 86 D40 0.01331 -0.18270 0.000001000.00000 87 D41 -0.06568 0.17540 0.000001000.00000 88 D42 -0.05559 0.11693 0.000001000.00000 RFO step: Lambda0=2.283305821D-02 Lambda=-1.11298913D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.700 Iteration 1 RMS(Cart)= 0.09083240 RMS(Int)= 0.01067087 Iteration 2 RMS(Cart)= 0.01079810 RMS(Int)= 0.00182921 Iteration 3 RMS(Cart)= 0.00013630 RMS(Int)= 0.00182363 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00182363 ClnCor: largest displacement from symmetrization is 4.74D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62869 -0.00235 0.00000 0.01190 0.00996 2.63864 R2 2.02795 0.00101 0.00000 0.00446 0.00446 2.03241 R3 2.03017 -0.00317 0.00000 -0.01206 -0.01206 2.01811 R4 2.67190 0.00438 0.00000 0.03809 0.03820 2.71009 R5 2.03636 -0.00148 0.00000 0.00236 0.00236 2.03871 R6 3.75480 0.00978 0.00000 -0.13814 -0.13680 3.61800 R7 2.04216 0.00021 0.00000 0.00517 0.00517 2.04733 R8 2.03146 0.00017 0.00000 0.00208 0.00208 2.03353 R9 2.62869 -0.00235 0.00000 0.01190 0.00996 2.63864 R10 2.03017 -0.00317 0.00000 -0.01206 -0.01206 2.01811 R11 2.02795 0.00101 0.00000 0.00446 0.00446 2.03241 R12 2.67190 0.00438 0.00000 0.03809 0.03820 2.71009 R13 2.03636 -0.00148 0.00000 0.00236 0.00236 2.03871 R14 2.03146 0.00017 0.00000 0.00208 0.00208 2.03353 R15 2.04216 0.00021 0.00000 0.00517 0.00517 2.04733 R16 3.75480 0.00978 0.00000 -0.13814 -0.13680 3.61800 A1 2.19839 -0.00090 0.00000 -0.00667 -0.00702 2.19136 A2 1.97079 0.00135 0.00000 -0.01380 -0.01596 1.95483 A3 1.95442 -0.00029 0.00000 -0.03799 -0.03967 1.91474 A4 2.04099 0.00617 0.00000 0.00070 -0.00397 2.03702 A5 2.06931 -0.00383 0.00000 -0.01941 -0.01949 2.04981 A6 2.03479 -0.00276 0.00000 -0.01452 -0.01274 2.02205 A7 1.82629 0.00333 0.00000 0.07697 0.07386 1.90014 A8 1.94862 -0.00054 0.00000 -0.07115 -0.07196 1.87665 A9 2.17697 0.00066 0.00000 0.04015 0.03723 2.21420 A10 1.91349 -0.00304 0.00000 -0.00554 -0.00196 1.91153 A11 1.57424 -0.00103 0.00000 0.03186 0.02764 1.60187 A12 1.96257 0.00018 0.00000 -0.03345 -0.03360 1.92897 A13 1.73543 -0.00118 0.00000 0.03387 0.03072 1.76616 A14 1.70812 -0.00246 0.00000 0.02130 0.02317 1.73128 A15 1.79177 0.00309 0.00000 0.04124 0.04142 1.83320 A16 1.97079 0.00135 0.00000 -0.01380 -0.01596 1.95483 A17 2.19839 -0.00090 0.00000 -0.00667 -0.00702 2.19136 A18 1.95442 -0.00029 0.00000 -0.03799 -0.03967 1.91474 A19 2.04099 0.00617 0.00000 0.00070 -0.00397 2.03702 A20 2.06931 -0.00383 0.00000 -0.01941 -0.01949 2.04981 A21 2.03479 -0.00276 0.00000 -0.01452 -0.01274 2.02205 A22 2.17697 0.00066 0.00000 0.04015 0.03723 2.21420 A23 1.94862 -0.00054 0.00000 -0.07115 -0.07196 1.87665 A24 1.96257 0.00018 0.00000 -0.03345 -0.03360 1.92897 A25 1.73543 -0.00118 0.00000 0.03387 0.03072 1.76616 A26 1.79177 0.00309 0.00000 0.04124 0.04142 1.83320 A27 1.70812 -0.00246 0.00000 0.02130 0.02317 1.73128 A28 1.82629 0.00333 0.00000 0.07697 0.07386 1.90014 A29 1.57424 -0.00103 0.00000 0.03186 0.02764 1.60187 A30 1.91349 -0.00304 0.00000 -0.00554 -0.00196 1.91153 D1 -3.03895 -0.00402 0.00000 -0.07261 -0.07316 -3.11211 D2 0.66082 -0.00242 0.00000 -0.00704 -0.00721 0.65361 D3 -0.52618 -0.00372 0.00000 -0.18944 -0.18816 -0.71434 D4 -3.10960 -0.00213 0.00000 -0.12387 -0.12222 3.05137 D5 -0.47194 -0.00159 0.00000 0.16618 0.16743 -0.30452 D6 -2.54034 0.00033 0.00000 0.16359 0.16634 -2.37400 D7 1.28533 -0.00013 0.00000 0.28098 0.28285 1.56818 D8 2.12259 -0.00357 0.00000 0.10021 0.10029 2.22289 D9 0.05419 -0.00165 0.00000 0.09762 0.09920 0.15340 D10 -2.40332 -0.00212 0.00000 0.21501 0.21572 -2.18760 D11 -0.89065 0.00592 0.00000 -0.05123 -0.04798 -0.93863 D12 1.11520 0.00645 0.00000 -0.05253 -0.05077 1.06443 D13 3.11757 0.00616 0.00000 -0.07550 -0.07389 3.04367 D14 1.20144 0.00562 0.00000 -0.09451 -0.09261 1.10883 D15 -3.07590 0.00614 0.00000 -0.09580 -0.09540 3.11189 D16 -1.07353 0.00586 0.00000 -0.11877 -0.11852 -1.19206 D17 -3.09218 0.00491 0.00000 -0.11885 -0.11817 3.07283 D18 -1.08633 0.00544 0.00000 -0.12015 -0.12096 -1.20729 D19 0.91603 0.00516 0.00000 -0.14311 -0.14409 0.77195 D20 1.26735 -0.00667 0.00000 -0.15334 -0.15237 1.11498 D21 -1.31607 -0.00507 0.00000 -0.08777 -0.08643 -1.40249 D22 -0.52618 -0.00372 0.00000 -0.18944 -0.18816 -0.71434 D23 -3.10960 -0.00213 0.00000 -0.12387 -0.12222 3.05137 D24 -3.03895 -0.00402 0.00000 -0.07261 -0.07316 -3.11211 D25 0.66082 -0.00242 0.00000 -0.00704 -0.00721 0.65361 D26 1.28533 -0.00013 0.00000 0.28098 0.28285 1.56818 D27 -2.54034 0.00033 0.00000 0.16359 0.16634 -2.37400 D28 -2.40332 -0.00212 0.00000 0.21501 0.21572 -2.18760 D29 0.05419 -0.00165 0.00000 0.09762 0.09920 0.15340 D30 1.26735 -0.00667 0.00000 -0.15334 -0.15237 1.11498 D31 -1.31607 -0.00507 0.00000 -0.08777 -0.08643 -1.40249 D32 -0.89065 0.00592 0.00000 -0.05123 -0.04798 -0.93863 D33 -3.09218 0.00491 0.00000 -0.11885 -0.11817 3.07283 D34 1.20144 0.00562 0.00000 -0.09451 -0.09261 1.10883 D35 3.11757 0.00616 0.00000 -0.07550 -0.07389 3.04367 D36 0.91603 0.00516 0.00000 -0.14311 -0.14409 0.77195 D37 -1.07353 0.00586 0.00000 -0.11877 -0.11852 -1.19206 D38 1.11520 0.00645 0.00000 -0.05253 -0.05077 1.06443 D39 -1.08633 0.00544 0.00000 -0.12015 -0.12096 -1.20729 D40 -3.07590 0.00614 0.00000 -0.09580 -0.09540 3.11189 D41 -0.47194 -0.00159 0.00000 0.16618 0.16743 -0.30452 D42 2.12259 -0.00357 0.00000 0.10021 0.10029 2.22289 Item Value Threshold Converged? Maximum Force 0.009781 0.000450 NO RMS Force 0.003895 0.000300 NO Maximum Displacement 0.322208 0.001800 NO RMS Displacement 0.095797 0.001200 NO Predicted change in Energy= 1.246343D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307322 0.173809 -1.213077 2 6 0 -2.135900 -0.392260 0.051779 3 6 0 -0.814111 -0.343670 0.606048 4 6 0 0.434620 0.012310 -0.800899 5 6 0 0.116486 -1.000176 -1.708282 6 6 0 -1.197250 -0.962116 -2.282173 7 1 0 -3.237882 0.238491 -1.748412 8 1 0 -2.711117 -1.275033 0.283588 9 1 0 0.518306 -1.983069 -1.517599 10 1 0 -1.492809 -0.457256 -3.185362 11 1 0 -1.589892 -1.971726 -2.265517 12 1 0 -1.766858 1.088833 -1.318513 13 1 0 -0.605589 -1.315104 1.038012 14 1 0 -0.398960 0.438214 1.217846 15 1 0 0.067625 0.963713 -1.118127 16 1 0 1.382618 0.135236 -0.308049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396310 0.000000 3 C 2.409705 1.434120 0.000000 4 C 2.777448 2.738304 1.914563 0.000000 5 C 2.738304 2.922433 2.579367 1.396310 0.000000 6 C 1.914563 2.579367 2.978437 2.409705 1.434120 7 H 1.075505 2.202930 3.428857 3.799502 3.575988 8 H 2.121839 1.078841 2.137767 3.567776 3.469644 9 H 3.567776 3.469644 2.995470 2.121839 1.078841 10 H 2.225215 3.301041 3.853352 3.101796 2.250857 11 H 2.495126 2.857044 3.390912 3.190636 2.041114 12 H 1.067936 2.051226 2.581420 2.504663 2.839518 13 H 3.190636 2.041114 1.083401 2.495126 2.857044 14 H 3.101796 2.250857 1.076100 2.225215 3.301041 15 H 2.504663 2.839518 2.336555 1.067936 2.051226 16 H 3.799502 3.575988 2.427044 1.075505 2.202930 6 7 8 9 10 6 C 0.000000 7 H 2.427044 0.000000 8 H 2.995470 2.587907 0.000000 9 H 2.137767 4.370075 3.764939 0.000000 10 H 1.076100 2.365200 3.766517 3.025578 0.000000 11 H 1.083401 2.805054 2.870621 2.236964 1.774588 12 H 2.336555 1.752657 3.007693 3.833823 2.439389 13 H 3.390912 4.136035 2.236964 2.870621 4.399994 14 H 3.853352 4.110724 3.025578 3.766517 4.624566 15 H 2.581420 3.442322 3.833823 3.007693 2.954245 16 H 3.428857 4.840901 4.370075 2.587907 4.110724 11 12 13 14 15 11 H 0.000000 12 H 3.208607 0.000000 13 H 3.509032 3.560993 0.000000 14 H 4.399994 2.954245 1.774588 0.000000 15 H 3.560993 1.849632 3.208607 2.439389 0.000000 16 H 4.136035 3.442322 2.805054 2.365200 1.752657 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566382 1.267977 0.525752 2 6 0 -0.566382 1.346984 -0.286828 3 6 0 -1.470602 0.234736 -0.242224 4 6 0 -0.566382 -1.267977 0.525752 5 6 0 0.566382 -1.346984 -0.286828 6 6 0 1.470602 -0.234736 -0.242224 7 1 0 1.321033 2.028165 0.622326 8 1 0 -0.456978 1.826161 -1.247202 9 1 0 0.456978 -1.826161 -1.247202 10 1 0 2.309617 -0.110992 0.420144 11 1 0 1.754512 -0.004020 -1.261990 12 1 0 0.341880 0.859304 1.486519 13 1 0 -1.754512 0.004020 -1.261990 14 1 0 -2.309617 0.110992 0.420144 15 1 0 -0.341880 -0.859304 1.486519 16 1 0 -1.321033 -2.028165 0.622326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6737949 4.0694707 2.6822936 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 234.1540955026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.541187743 A.U. after 13 cycles Convg = 0.3664D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001544152 0.011573942 0.007669674 2 6 0.011382315 -0.004347911 -0.000225190 3 6 -0.010775265 -0.010036957 0.007789195 4 6 0.003244151 0.006717209 -0.011811817 5 6 -0.011950356 -0.001763926 0.001609253 6 6 0.008530072 -0.014120201 -0.002318660 7 1 -0.003445470 -0.011857296 0.004487659 8 1 0.001035091 0.000260624 -0.003059647 9 1 -0.000851001 0.001720095 0.002611101 10 1 0.007693466 0.007964643 0.001826490 11 1 -0.008706623 0.001775545 -0.009043375 12 1 0.000840324 0.004998491 -0.009427583 13 1 0.009235246 0.003912182 0.007755354 14 1 -0.006243816 0.007632872 -0.005358642 15 1 0.000424388 0.008609183 0.006346043 16 1 0.001131627 -0.013038497 0.001150145 ------------------------------------------------------------------- Cartesian Forces: Max 0.014120201 RMS 0.007087470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007644569 RMS 0.003611339 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00097 0.01171 0.01709 0.02307 0.03142 Eigenvalues --- 0.03805 0.04557 0.05293 0.05414 0.05461 Eigenvalues --- 0.06287 0.06321 0.07092 0.07104 0.07760 Eigenvalues --- 0.07825 0.08141 0.08252 0.08557 0.09154 Eigenvalues --- 0.10003 0.10649 0.13337 0.13403 0.16544 Eigenvalues --- 0.18624 0.20808 0.31230 0.36029 0.36029 Eigenvalues --- 0.36029 0.36058 0.36059 0.36059 0.36069 Eigenvalues --- 0.36122 0.36367 0.38300 0.39185 0.42263 Eigenvalues --- 0.42519 0.500651000.000001000.000001000.00000 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: D26 D7 D28 D10 D33 1 0.23233 0.23233 0.20352 0.20352 -0.19048 D17 D5 D41 D14 D34 1 -0.19048 0.18890 0.18890 -0.18359 -0.18359 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05400 0.01684 -0.02035 -0.00097 2 R2 0.00423 0.00138 0.00000 0.01171 3 R3 0.00351 0.00906 -0.00620 0.01709 4 R4 -0.08341 0.01357 0.00000 0.02307 5 R5 0.00000 -0.00208 -0.00220 0.03142 6 R6 0.58219 -0.08868 0.00000 0.03805 7 R7 -0.00423 0.00819 0.00000 0.04557 8 R8 -0.00351 0.00203 -0.00347 0.05293 9 R9 -0.05400 0.01684 0.00000 0.05414 10 R10 -0.00351 0.00906 -0.00087 0.05461 11 R11 -0.00423 0.00138 0.00231 0.06287 12 R12 0.08341 0.01357 0.00000 0.06321 13 R13 0.00000 -0.00208 0.00691 0.07092 14 R14 0.00351 0.00203 0.00000 0.07104 15 R15 0.00423 0.00819 0.00000 0.07760 16 R16 -0.58219 -0.08868 0.00538 0.07825 17 A1 -0.07472 -0.01802 0.00000 0.08141 18 A2 -0.01320 0.00749 -0.01141 0.08252 19 A3 -0.02862 -0.01064 0.00483 0.08557 20 A4 0.02838 -0.00467 0.00000 0.09154 21 A5 -0.01666 -0.00466 0.00000 0.10003 22 A6 -0.01644 -0.00808 -0.00621 0.10649 23 A7 -0.09209 -0.02855 0.00000 0.13337 24 A8 0.04234 -0.01483 0.00331 0.13403 25 A9 0.05011 0.01352 0.01088 0.16544 26 A10 -0.06179 0.02599 0.00000 0.18624 27 A11 -0.00990 0.04403 0.01013 0.20808 28 A12 0.02950 -0.02701 0.00295 0.31230 29 A13 -0.10451 -0.01064 0.00027 0.36029 30 A14 0.00141 0.02031 0.00000 0.36029 31 A15 -0.05935 0.02454 0.00000 0.36029 32 A16 0.01320 0.00749 -0.00066 0.36058 33 A17 0.07472 -0.01802 0.00000 0.36059 34 A18 0.02862 -0.01064 0.00000 0.36059 35 A19 -0.02838 -0.00467 0.00077 0.36069 36 A20 0.01666 -0.00466 0.00860 0.36122 37 A21 0.01644 -0.00808 0.00000 0.36367 38 A22 -0.05011 0.01352 0.00000 0.38300 39 A23 -0.04234 -0.01483 -0.00349 0.39185 40 A24 -0.02950 -0.02701 0.00000 0.42263 41 A25 0.10451 -0.01064 -0.00619 0.42519 42 A26 0.05935 0.02454 -0.00607 0.50065 43 A27 -0.00141 0.02031 0.000001000.00000 44 A28 0.09209 -0.02855 0.000001000.00000 45 A29 0.00990 0.04403 0.000001000.00000 46 A30 0.06179 0.02599 0.000001000.00000 47 D1 0.14853 -0.02796 0.000001000.00000 48 D2 0.16179 0.00253 0.000001000.00000 49 D3 -0.02660 -0.06114 0.000001000.00000 50 D4 -0.01334 -0.03064 0.000001000.00000 51 D5 0.06472 0.18890 0.000001000.00000 52 D6 0.16471 0.18189 0.000001000.00000 53 D7 -0.00145 0.23233 0.000001000.00000 54 D8 0.05126 0.16009 0.000001000.00000 55 D9 0.15124 0.15308 0.000001000.00000 56 D10 -0.01491 0.20352 0.000001000.00000 57 D11 0.03604 -0.16407 0.000001000.00000 58 D12 0.02220 -0.15310 0.000001000.00000 59 D13 0.03615 -0.15000 0.000001000.00000 60 D14 -0.00109 -0.18359 0.000001000.00000 61 D15 -0.01493 -0.17262 0.000001000.00000 62 D16 -0.00099 -0.16952 0.000001000.00000 63 D17 0.01557 -0.19048 0.000001000.00000 64 D18 0.00173 -0.17952 0.000001000.00000 65 D19 0.01567 -0.17642 0.000001000.00000 66 D20 -0.01686 -0.04101 0.000001000.00000 67 D21 -0.03012 -0.01052 0.000001000.00000 68 D22 0.02660 -0.06114 0.000001000.00000 69 D23 0.01334 -0.03064 0.000001000.00000 70 D24 -0.14853 -0.02796 0.000001000.00000 71 D25 -0.16179 0.00253 0.000001000.00000 72 D26 0.00145 0.23233 0.000001000.00000 73 D27 -0.16471 0.18189 0.000001000.00000 74 D28 0.01491 0.20352 0.000001000.00000 75 D29 -0.15124 0.15308 0.000001000.00000 76 D30 0.01686 -0.04101 0.000001000.00000 77 D31 0.03012 -0.01052 0.000001000.00000 78 D32 -0.03604 -0.16407 0.000001000.00000 79 D33 -0.01557 -0.19048 0.000001000.00000 80 D34 0.00109 -0.18359 0.000001000.00000 81 D35 -0.03615 -0.15000 0.000001000.00000 82 D36 -0.01567 -0.17642 0.000001000.00000 83 D37 0.00099 -0.16952 0.000001000.00000 84 D38 -0.02220 -0.15310 0.000001000.00000 85 D39 -0.00173 -0.17952 0.000001000.00000 86 D40 0.01493 -0.17262 0.000001000.00000 87 D41 -0.06472 0.18890 0.000001000.00000 88 D42 -0.05126 0.16009 0.000001000.00000 RFO step: Lambda0=1.987381784D-02 Lambda=-6.71018318D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12499937 RMS(Int)= 0.01642513 Iteration 2 RMS(Cart)= 0.01604937 RMS(Int)= 0.00271175 Iteration 3 RMS(Cart)= 0.00021799 RMS(Int)= 0.00270421 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00270421 ClnCor: largest displacement from symmetrization is 1.31D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63864 0.00276 0.00000 0.03042 0.03094 2.66958 R2 2.03241 0.00003 0.00000 0.00201 0.00201 2.03442 R3 2.01811 0.00564 0.00000 0.02527 0.02527 2.04337 R4 2.71009 -0.00525 0.00000 0.00257 0.00264 2.71273 R5 2.03871 -0.00142 0.00000 -0.00453 -0.00453 2.03419 R6 3.61800 0.00397 0.00000 -0.11659 -0.11703 3.50096 R7 2.04733 0.00136 0.00000 0.01230 0.01230 2.05963 R8 2.03353 0.00009 0.00000 0.00250 0.00250 2.03603 R9 2.63864 0.00276 0.00000 0.03042 0.03094 2.66958 R10 2.01811 0.00564 0.00000 0.02527 0.02527 2.04337 R11 2.03241 0.00003 0.00000 0.00201 0.00201 2.03442 R12 2.71009 -0.00525 0.00000 0.00257 0.00264 2.71273 R13 2.03871 -0.00142 0.00000 -0.00453 -0.00453 2.03419 R14 2.03353 0.00009 0.00000 0.00250 0.00250 2.03603 R15 2.04733 0.00136 0.00000 0.01230 0.01230 2.05963 R16 3.61800 0.00397 0.00000 -0.11659 -0.11703 3.50096 A1 2.19136 -0.00243 0.00000 -0.06749 -0.06529 2.12608 A2 1.95483 0.00229 0.00000 0.04792 0.04788 2.00271 A3 1.91474 0.00197 0.00000 0.00815 0.00770 1.92244 A4 2.03702 0.00408 0.00000 0.01791 0.00973 2.04675 A5 2.04981 -0.00317 0.00000 -0.00503 -0.00095 2.04886 A6 2.02205 0.00021 0.00000 -0.00314 -0.00098 2.02108 A7 1.90014 -0.00646 0.00000 -0.06725 -0.07562 1.82452 A8 1.87665 0.00559 0.00000 0.02999 0.03166 1.90832 A9 2.21420 -0.00195 0.00000 -0.01771 -0.01400 2.20020 A10 1.91153 -0.00026 0.00000 0.01836 0.02051 1.93205 A11 1.60187 0.00307 0.00000 0.08420 0.08801 1.68989 A12 1.92897 -0.00111 0.00000 -0.03964 -0.04216 1.88682 A13 1.76616 0.00187 0.00000 -0.00215 -0.00824 1.75792 A14 1.73128 -0.00108 0.00000 0.01616 0.01532 1.74660 A15 1.83320 -0.00317 0.00000 0.01205 0.01515 1.84835 A16 1.95483 0.00229 0.00000 0.04792 0.04788 2.00271 A17 2.19136 -0.00243 0.00000 -0.06749 -0.06529 2.12608 A18 1.91474 0.00197 0.00000 0.00815 0.00770 1.92244 A19 2.03702 0.00408 0.00000 0.01791 0.00973 2.04675 A20 2.04981 -0.00317 0.00000 -0.00503 -0.00095 2.04886 A21 2.02205 0.00021 0.00000 -0.00314 -0.00098 2.02108 A22 2.21420 -0.00195 0.00000 -0.01771 -0.01400 2.20020 A23 1.87665 0.00559 0.00000 0.02999 0.03166 1.90832 A24 1.92897 -0.00111 0.00000 -0.03964 -0.04216 1.88682 A25 1.76616 0.00187 0.00000 -0.00215 -0.00824 1.75792 A26 1.83320 -0.00317 0.00000 0.01205 0.01515 1.84835 A27 1.73128 -0.00108 0.00000 0.01616 0.01532 1.74660 A28 1.90014 -0.00646 0.00000 -0.06725 -0.07562 1.82452 A29 1.60187 0.00307 0.00000 0.08420 0.08801 1.68989 A30 1.91153 -0.00026 0.00000 0.01836 0.02051 1.93205 D1 -3.11211 -0.00030 0.00000 -0.04992 -0.05208 3.11900 D2 0.65361 -0.00215 0.00000 -0.06430 -0.06431 0.58929 D3 -0.71434 0.00342 0.00000 -0.05597 -0.05736 -0.77171 D4 3.05137 0.00156 0.00000 -0.07035 -0.06960 2.98177 D5 -0.30452 -0.00069 0.00000 0.21027 0.20971 -0.09481 D6 -2.37400 0.00001 0.00000 0.20830 0.21006 -2.16395 D7 1.56818 -0.00336 0.00000 0.25625 0.25543 1.82362 D8 2.22289 -0.00011 0.00000 0.22358 0.22168 2.44456 D9 0.15340 0.00060 0.00000 0.22161 0.22202 0.37542 D10 -2.18760 -0.00278 0.00000 0.26956 0.26740 -1.92020 D11 -0.93863 0.00138 0.00000 -0.17368 -0.17131 -1.10994 D12 1.06443 0.00399 0.00000 -0.11900 -0.11842 0.94602 D13 3.04367 0.00479 0.00000 -0.10084 -0.09961 2.94406 D14 1.10883 0.00424 0.00000 -0.16587 -0.16582 0.94300 D15 3.11189 0.00685 0.00000 -0.11119 -0.11293 2.99896 D16 -1.19206 0.00764 0.00000 -0.09303 -0.09413 -1.28619 D17 3.07283 0.00421 0.00000 -0.17181 -0.16944 2.90339 D18 -1.20729 0.00682 0.00000 -0.11713 -0.11655 -1.32384 D19 0.77195 0.00762 0.00000 -0.09897 -0.09774 0.67420 D20 1.11498 0.00380 0.00000 -0.02391 -0.02868 1.08630 D21 -1.40249 0.00195 0.00000 -0.03829 -0.04091 -1.44340 D22 -0.71434 0.00342 0.00000 -0.05597 -0.05736 -0.77171 D23 3.05137 0.00156 0.00000 -0.07035 -0.06960 2.98177 D24 -3.11211 -0.00030 0.00000 -0.04992 -0.05208 3.11900 D25 0.65361 -0.00215 0.00000 -0.06430 -0.06431 0.58929 D26 1.56818 -0.00336 0.00000 0.25625 0.25543 1.82362 D27 -2.37400 0.00001 0.00000 0.20830 0.21006 -2.16395 D28 -2.18760 -0.00278 0.00000 0.26956 0.26740 -1.92020 D29 0.15340 0.00060 0.00000 0.22161 0.22202 0.37542 D30 1.11498 0.00380 0.00000 -0.02391 -0.02868 1.08630 D31 -1.40249 0.00195 0.00000 -0.03829 -0.04091 -1.44340 D32 -0.93863 0.00138 0.00000 -0.17368 -0.17131 -1.10994 D33 3.07283 0.00421 0.00000 -0.17181 -0.16944 2.90339 D34 1.10883 0.00424 0.00000 -0.16587 -0.16582 0.94300 D35 3.04367 0.00479 0.00000 -0.10084 -0.09961 2.94406 D36 0.77195 0.00762 0.00000 -0.09897 -0.09774 0.67420 D37 -1.19206 0.00764 0.00000 -0.09303 -0.09413 -1.28619 D38 1.06443 0.00399 0.00000 -0.11900 -0.11842 0.94602 D39 -1.20729 0.00682 0.00000 -0.11713 -0.11655 -1.32384 D40 3.11189 0.00685 0.00000 -0.11119 -0.11293 2.99896 D41 -0.30452 -0.00069 0.00000 0.21027 0.20971 -0.09481 D42 2.22289 -0.00011 0.00000 0.22358 0.22168 2.44456 Item Value Threshold Converged? Maximum Force 0.007645 0.000450 NO RMS Force 0.003611 0.000300 NO Maximum Displacement 0.473071 0.001800 NO RMS Displacement 0.135375 0.001200 NO Predicted change in Energy= 1.615831D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.209250 0.217757 -1.268517 2 6 0 -2.102736 -0.323750 0.031903 3 6 0 -0.786813 -0.424750 0.596574 4 6 0 0.348057 0.092178 -0.773498 5 6 0 0.096667 -0.925103 -1.720921 6 6 0 -1.237946 -1.025193 -2.240054 7 1 0 -3.157716 0.308057 -1.769770 8 1 0 -2.788714 -1.109123 0.299040 9 1 0 0.623121 -1.856129 -1.599369 10 1 0 -1.564111 -0.707594 -3.216570 11 1 0 -1.618063 -2.031864 -2.066768 12 1 0 -1.611138 1.101904 -1.441059 13 1 0 -0.596317 -1.458310 0.885310 14 1 0 -0.371483 0.217011 1.355837 15 1 0 -0.078398 1.054980 -1.019209 16 1 0 1.316807 0.220122 -0.321668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412681 0.000000 3 C 2.432017 1.435517 0.000000 4 C 2.607802 2.613054 1.852631 0.000000 5 C 2.613054 2.876003 2.530153 1.412681 0.000000 6 C 1.852631 2.530153 2.934368 2.432017 1.435517 7 H 1.076567 2.181327 3.428961 3.650973 3.480529 8 H 2.133922 1.076447 2.136469 3.526016 3.526972 9 H 3.526016 3.526972 2.976395 2.133922 1.076447 10 H 2.251086 3.315122 3.901828 3.203845 2.245542 11 H 2.459166 2.748996 3.219811 3.170130 2.069983 12 H 1.081307 2.108027 2.676217 2.302961 2.665273 13 H 3.170130 2.069983 1.089910 2.459166 2.748996 14 H 3.203845 2.245542 1.077421 2.251086 3.315122 15 H 2.302961 2.665273 2.302652 1.081307 2.108027 16 H 3.650973 3.480529 2.384165 1.076567 2.181327 6 7 8 9 10 6 C 0.000000 7 H 2.384165 0.000000 8 H 2.976395 2.534667 0.000000 9 H 2.136469 4.359755 3.975247 0.000000 10 H 1.077421 2.379991 3.744381 2.952702 0.000000 11 H 1.089910 2.816730 2.796234 2.296137 1.754607 12 H 2.302652 1.769222 3.050126 3.710382 2.535534 13 H 3.219811 4.090265 2.296137 2.796234 4.280843 14 H 3.901828 4.188174 2.952702 3.744381 4.814993 15 H 2.676217 3.256292 3.710382 3.050126 3.184715 16 H 3.428961 4.703837 4.359755 2.534667 4.188174 11 12 13 14 15 11 H 0.000000 12 H 3.195631 0.000000 13 H 3.176113 3.605073 0.000000 14 H 4.280843 3.184715 1.754607 0.000000 15 H 3.605073 1.590425 3.195631 2.535534 0.000000 16 H 4.090265 3.256292 2.816730 2.379991 1.769222 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233307 0.423215 0.575697 2 6 0 -1.233307 -0.739460 -0.226708 3 6 0 -0.000257 -1.467184 -0.330222 4 6 0 1.233307 -0.423215 0.575697 5 6 0 1.233307 0.739460 -0.226708 6 6 0 0.000257 1.467184 -0.330222 7 1 0 -2.111811 1.035266 0.688041 8 1 0 -1.848153 -0.731423 -1.110245 9 1 0 1.848153 0.731423 -1.110245 10 1 0 -0.231190 2.396370 0.163621 11 1 0 -0.274535 1.564146 -1.380455 12 1 0 -0.729276 0.317049 1.526437 13 1 0 0.274535 -1.564146 -1.380455 14 1 0 0.231190 -2.396370 0.163621 15 1 0 0.729276 -0.317049 1.526437 16 1 0 2.111811 -1.035266 0.688041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6713760 4.2564813 2.8194289 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 236.3683001960 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.518696706 A.U. after 13 cycles Convg = 0.7132D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.007585459 0.008148097 0.002845169 2 6 -0.001560742 -0.001212236 0.004819336 3 6 -0.001602740 -0.001933474 -0.002389208 4 6 0.008777788 0.004680773 -0.005750345 5 6 0.001131311 -0.003408226 -0.003773004 6 6 0.001332421 -0.000975016 0.003047853 7 1 -0.003150447 -0.007456388 0.004493338 8 1 0.000174387 -0.003099697 -0.006558576 9 1 -0.000454680 0.000083886 0.007241524 10 1 0.003728706 0.012622789 0.002247439 11 1 -0.002568696 -0.000042286 -0.006226931 12 1 -0.014816510 -0.006286645 -0.007199915 13 1 0.002766711 0.002172829 0.005744456 14 1 -0.001543480 0.010889152 -0.007571861 15 1 0.013758438 -0.005097687 0.009777966 16 1 0.001612992 -0.009085869 -0.000747243 ------------------------------------------------------------------- Cartesian Forces: Max 0.014816510 RMS 0.005930474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014135460 RMS 0.005817202 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00613 0.01136 0.01660 0.02277 0.03448 Eigenvalues --- 0.03968 0.04729 0.05321 0.05496 0.05789 Eigenvalues --- 0.06266 0.06426 0.06966 0.07155 0.07655 Eigenvalues --- 0.07744 0.07863 0.08233 0.09129 0.09132 Eigenvalues --- 0.09652 0.10482 0.13411 0.13463 0.16564 Eigenvalues --- 0.18868 0.21898 0.30827 0.36029 0.36029 Eigenvalues --- 0.36029 0.36059 0.36059 0.36061 0.36069 Eigenvalues --- 0.36367 0.36388 0.38177 0.39048 0.41878 Eigenvalues --- 0.42972 0.493701000.000001000.000001000.00000 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: D7 D26 D28 D10 D6 1 0.31422 0.31422 0.25778 0.25778 0.20361 D27 D41 D5 R16 R6 1 0.20361 0.20098 0.20098 -0.18385 -0.18385 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05438 0.02459 -0.01240 -0.00613 2 R2 0.00425 0.00247 0.00000 0.01136 3 R3 0.00353 -0.01257 -0.01798 0.01660 4 R4 -0.08922 0.03586 0.00000 0.02277 5 R5 0.00000 0.00068 -0.01171 0.03448 6 R6 0.58173 -0.18385 0.00000 0.03968 7 R7 -0.00425 0.00958 0.00000 0.04729 8 R8 -0.00353 0.00334 0.00000 0.05321 9 R9 -0.05438 0.02459 -0.00865 0.05496 10 R10 -0.00353 -0.01257 0.00733 0.05789 11 R11 -0.00425 0.00247 0.00064 0.06266 12 R12 0.08922 0.03586 0.00000 0.06426 13 R13 0.00000 0.00068 -0.00266 0.06966 14 R14 0.00353 0.00334 0.00000 0.07155 15 R15 0.00425 0.00958 0.00000 0.07655 16 R16 -0.58173 -0.18385 0.00301 0.07744 17 A1 -0.07810 -0.03508 0.00000 0.07863 18 A2 -0.00992 0.01661 0.00576 0.08233 19 A3 -0.03052 -0.02586 0.01922 0.09129 20 A4 0.03013 -0.00799 0.00000 0.09132 21 A5 -0.01735 -0.01321 0.00000 0.09652 22 A6 -0.01994 -0.01101 -0.00345 0.10482 23 A7 -0.08141 0.04971 0.00000 0.13411 24 A8 0.03429 -0.06225 0.00267 0.13463 25 A9 0.05539 0.01986 -0.01035 0.16564 26 A10 -0.06510 0.00065 0.00000 0.18868 27 A11 -0.01462 0.04397 -0.02857 0.21898 28 A12 0.03490 -0.03173 0.01190 0.30827 29 A13 -0.10202 0.01045 0.00033 0.36029 30 A14 0.00788 0.00949 0.00000 0.36029 31 A15 -0.07104 0.04503 0.00000 0.36029 32 A16 0.00992 0.01661 0.00000 0.36059 33 A17 0.07810 -0.03508 0.00000 0.36059 34 A18 0.03052 -0.02586 0.00143 0.36061 35 A19 -0.03013 -0.00799 0.00059 0.36069 36 A20 0.01735 -0.01321 0.00000 0.36367 37 A21 0.01994 -0.01101 -0.01942 0.36388 38 A22 -0.05539 0.01986 0.00000 0.38177 39 A23 -0.03429 -0.06225 -0.00789 0.39048 40 A24 -0.03490 -0.03173 0.00000 0.41878 41 A25 0.10202 0.01045 -0.01615 0.42972 42 A26 0.07104 0.04503 0.00544 0.49370 43 A27 -0.00788 0.00949 0.000001000.00000 44 A28 0.08141 0.04971 0.000001000.00000 45 A29 0.01462 0.04397 0.000001000.00000 46 A30 0.06510 0.00065 0.000001000.00000 47 D1 0.14087 -0.10418 0.000001000.00000 48 D2 0.15952 -0.04763 0.000001000.00000 49 D3 -0.03258 -0.17416 0.000001000.00000 50 D4 -0.01392 -0.11761 0.000001000.00000 51 D5 0.06490 0.20098 0.000001000.00000 52 D6 0.16815 0.20361 0.000001000.00000 53 D7 0.00435 0.31422 0.000001000.00000 54 D8 0.04706 0.14454 0.000001000.00000 55 D9 0.15032 0.14717 0.000001000.00000 56 D10 -0.01348 0.25778 0.000001000.00000 57 D11 0.04349 -0.06183 0.000001000.00000 58 D12 0.02578 -0.03814 0.000001000.00000 59 D13 0.03905 -0.04794 0.000001000.00000 60 D14 0.00612 -0.10678 0.000001000.00000 61 D15 -0.01159 -0.08309 0.000001000.00000 62 D16 0.00168 -0.09289 0.000001000.00000 63 D17 0.01952 -0.12157 0.000001000.00000 64 D18 0.00181 -0.09788 0.000001000.00000 65 D19 0.01508 -0.10769 0.000001000.00000 66 D20 -0.00978 -0.15209 0.000001000.00000 67 D21 -0.02844 -0.09555 0.000001000.00000 68 D22 0.03258 -0.17416 0.000001000.00000 69 D23 0.01392 -0.11761 0.000001000.00000 70 D24 -0.14087 -0.10418 0.000001000.00000 71 D25 -0.15952 -0.04763 0.000001000.00000 72 D26 -0.00435 0.31422 0.000001000.00000 73 D27 -0.16815 0.20361 0.000001000.00000 74 D28 0.01348 0.25778 0.000001000.00000 75 D29 -0.15032 0.14717 0.000001000.00000 76 D30 0.00978 -0.15209 0.000001000.00000 77 D31 0.02844 -0.09555 0.000001000.00000 78 D32 -0.04349 -0.06183 0.000001000.00000 79 D33 -0.01952 -0.12157 0.000001000.00000 80 D34 -0.00612 -0.10678 0.000001000.00000 81 D35 -0.03905 -0.04794 0.000001000.00000 82 D36 -0.01508 -0.10769 0.000001000.00000 83 D37 -0.00168 -0.09289 0.000001000.00000 84 D38 -0.02578 -0.03814 0.000001000.00000 85 D39 -0.00181 -0.09788 0.000001000.00000 86 D40 0.01159 -0.08309 0.000001000.00000 87 D41 -0.06490 0.20098 0.000001000.00000 88 D42 -0.04706 0.14454 0.000001000.00000 RFO step: Lambda0=9.704918621D-03 Lambda=-2.23713654D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.704 Iteration 1 RMS(Cart)= 0.09213632 RMS(Int)= 0.00386399 Iteration 2 RMS(Cart)= 0.00476723 RMS(Int)= 0.00126366 Iteration 3 RMS(Cart)= 0.00000635 RMS(Int)= 0.00126365 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126365 ClnCor: largest displacement from symmetrization is 4.63D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66958 -0.00156 0.00000 0.01616 0.01519 2.68477 R2 2.03442 0.00006 0.00000 0.00191 0.00191 2.03633 R3 2.04337 -0.01219 0.00000 -0.02230 -0.02230 2.02108 R4 2.71273 0.01127 0.00000 0.03317 0.03302 2.74575 R5 2.03419 0.00052 0.00000 0.00241 0.00241 2.03660 R6 3.50096 0.00369 0.00000 -0.15483 -0.15393 3.34704 R7 2.05963 -0.00006 0.00000 0.00522 0.00522 2.06485 R8 2.03603 0.00056 0.00000 0.00246 0.00246 2.03849 R9 2.66958 -0.00156 0.00000 0.01616 0.01519 2.68477 R10 2.04337 -0.01219 0.00000 -0.02230 -0.02230 2.02108 R11 2.03442 0.00006 0.00000 0.00191 0.00191 2.03633 R12 2.71273 0.01127 0.00000 0.03317 0.03302 2.74575 R13 2.03419 0.00052 0.00000 0.00241 0.00241 2.03660 R14 2.03603 0.00056 0.00000 0.00246 0.00246 2.03849 R15 2.05963 -0.00006 0.00000 0.00522 0.00522 2.06485 R16 3.50096 0.00369 0.00000 -0.15483 -0.15393 3.34704 A1 2.12608 0.00191 0.00000 -0.03272 -0.03221 2.09387 A2 2.00271 0.00144 0.00000 0.01672 0.01582 2.01853 A3 1.92244 -0.00194 0.00000 -0.02156 -0.02200 1.90044 A4 2.04675 0.00194 0.00000 0.00490 0.00153 2.04827 A5 2.04886 -0.00153 0.00000 -0.01671 -0.01616 2.03270 A6 2.02108 -0.00195 0.00000 -0.00908 -0.00756 2.01352 A7 1.82452 0.01414 0.00000 0.09186 0.08962 1.91413 A8 1.90832 -0.00694 0.00000 -0.06269 -0.06290 1.84541 A9 2.20020 0.00122 0.00000 0.00828 0.00542 2.20562 A10 1.93205 -0.00577 0.00000 -0.02267 -0.01974 1.91230 A11 1.68989 -0.00688 0.00000 0.01473 0.01261 1.70250 A12 1.88682 0.00383 0.00000 -0.01541 -0.01607 1.87074 A13 1.75792 -0.00626 0.00000 0.02616 0.02454 1.78246 A14 1.74660 -0.00141 0.00000 -0.00281 -0.00211 1.74449 A15 1.84835 0.00567 0.00000 0.03031 0.03089 1.87924 A16 2.00271 0.00144 0.00000 0.01672 0.01582 2.01853 A17 2.12608 0.00191 0.00000 -0.03272 -0.03221 2.09387 A18 1.92244 -0.00194 0.00000 -0.02156 -0.02200 1.90044 A19 2.04675 0.00194 0.00000 0.00490 0.00153 2.04827 A20 2.04886 -0.00153 0.00000 -0.01671 -0.01616 2.03270 A21 2.02108 -0.00195 0.00000 -0.00908 -0.00756 2.01352 A22 2.20020 0.00122 0.00000 0.00828 0.00542 2.20562 A23 1.90832 -0.00694 0.00000 -0.06269 -0.06290 1.84541 A24 1.88682 0.00383 0.00000 -0.01541 -0.01607 1.87074 A25 1.75792 -0.00626 0.00000 0.02616 0.02454 1.78246 A26 1.84835 0.00567 0.00000 0.03031 0.03089 1.87924 A27 1.74660 -0.00141 0.00000 -0.00281 -0.00211 1.74449 A28 1.82452 0.01414 0.00000 0.09186 0.08962 1.91413 A29 1.68989 -0.00688 0.00000 0.01473 0.01261 1.70250 A30 1.93205 -0.00577 0.00000 -0.02267 -0.01974 1.91230 D1 3.11900 -0.00514 0.00000 -0.09895 -0.09932 3.01968 D2 0.58929 -0.00194 0.00000 -0.06161 -0.06171 0.52758 D3 -0.77171 -0.00401 0.00000 -0.15791 -0.15749 -0.92920 D4 2.98177 -0.00081 0.00000 -0.12057 -0.11988 2.86189 D5 -0.09481 -0.00520 0.00000 0.09653 0.09710 0.00229 D6 -2.16395 -0.00274 0.00000 0.10378 0.10589 -2.05806 D7 1.82362 -0.00155 0.00000 0.20066 0.20120 2.02481 D8 2.44456 -0.00823 0.00000 0.05701 0.05685 2.50142 D9 0.37542 -0.00577 0.00000 0.06426 0.06565 0.44107 D10 -1.92020 -0.00458 0.00000 0.16114 0.16095 -1.75925 D11 -1.10994 0.00990 0.00000 0.04710 0.04959 -1.06034 D12 0.94602 0.00911 0.00000 0.07185 0.07340 1.01941 D13 2.94406 0.00829 0.00000 0.05710 0.05857 3.00263 D14 0.94300 0.00686 0.00000 0.01389 0.01494 0.95794 D15 2.99896 0.00607 0.00000 0.03864 0.03874 3.03770 D16 -1.28619 0.00525 0.00000 0.02389 0.02392 -1.26226 D17 2.90339 0.00630 0.00000 -0.00286 -0.00274 2.90065 D18 -1.32384 0.00551 0.00000 0.02189 0.02107 -1.30277 D19 0.67420 0.00469 0.00000 0.00714 0.00625 0.68045 D20 1.08630 -0.00850 0.00000 -0.14153 -0.14075 0.94555 D21 -1.44340 -0.00531 0.00000 -0.10419 -0.10314 -1.54654 D22 -0.77171 -0.00401 0.00000 -0.15791 -0.15749 -0.92920 D23 2.98177 -0.00081 0.00000 -0.12057 -0.11988 2.86189 D24 3.11900 -0.00514 0.00000 -0.09895 -0.09932 3.01968 D25 0.58929 -0.00194 0.00000 -0.06161 -0.06171 0.52758 D26 1.82362 -0.00155 0.00000 0.20066 0.20120 2.02481 D27 -2.16395 -0.00274 0.00000 0.10378 0.10589 -2.05806 D28 -1.92020 -0.00458 0.00000 0.16114 0.16095 -1.75925 D29 0.37542 -0.00577 0.00000 0.06426 0.06565 0.44107 D30 1.08630 -0.00850 0.00000 -0.14153 -0.14075 0.94555 D31 -1.44340 -0.00531 0.00000 -0.10419 -0.10314 -1.54654 D32 -1.10994 0.00990 0.00000 0.04710 0.04959 -1.06034 D33 2.90339 0.00630 0.00000 -0.00286 -0.00274 2.90065 D34 0.94300 0.00686 0.00000 0.01389 0.01494 0.95794 D35 2.94406 0.00829 0.00000 0.05710 0.05857 3.00263 D36 0.67420 0.00469 0.00000 0.00714 0.00625 0.68045 D37 -1.28619 0.00525 0.00000 0.02389 0.02392 -1.26226 D38 0.94602 0.00911 0.00000 0.07185 0.07340 1.01941 D39 -1.32384 0.00551 0.00000 0.02189 0.02107 -1.30277 D40 2.99896 0.00607 0.00000 0.03864 0.03874 3.03770 D41 -0.09481 -0.00520 0.00000 0.09653 0.09710 0.00229 D42 2.44456 -0.00823 0.00000 0.05701 0.05685 2.50142 Item Value Threshold Converged? Maximum Force 0.014135 0.000450 NO RMS Force 0.005817 0.000300 NO Maximum Displacement 0.287067 0.001800 NO RMS Displacement 0.091272 0.001200 NO Predicted change in Energy=-6.201616D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.263949 0.178363 -1.319662 2 6 0 -2.119913 -0.266610 0.021867 3 6 0 -0.769085 -0.394165 0.541647 4 6 0 0.396987 0.069501 -0.708296 5 6 0 0.123984 -0.873147 -1.735591 6 6 0 -1.247839 -0.971486 -2.204215 7 1 0 -3.236089 0.180817 -1.784544 8 1 0 -2.816037 -1.018507 0.355853 9 1 0 0.663634 -1.804827 -1.688320 10 1 0 -1.603092 -0.740500 -3.196222 11 1 0 -1.566291 -1.991646 -1.976644 12 1 0 -1.762540 1.091734 -1.560884 13 1 0 -0.643771 -1.452071 0.784666 14 1 0 -0.339717 0.172295 1.353068 15 1 0 0.073511 1.070610 -0.900621 16 1 0 1.372174 0.099837 -0.250840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420722 0.000000 3 C 2.454970 1.452989 0.000000 4 C 2.732435 2.642138 1.771177 0.000000 5 C 2.642138 2.914038 2.492551 1.420722 0.000000 6 C 1.771177 2.492551 2.846448 2.454970 1.452989 7 H 1.077579 2.170060 3.439168 3.790770 3.521835 8 H 2.131819 1.077722 2.148100 3.555235 3.610954 9 H 3.555235 3.610954 3.002567 2.131819 1.077722 10 H 2.191465 3.293597 3.845411 3.293356 2.265796 11 H 2.372192 2.697461 3.086952 3.116326 2.041121 12 H 1.069507 2.116108 2.759617 2.536813 2.729515 13 H 3.116326 2.041121 1.092670 2.372192 2.697461 14 H 3.293356 2.265796 1.078720 2.191465 3.293597 15 H 2.536813 2.729515 2.221637 1.069507 2.116108 16 H 3.790770 3.521835 2.336036 1.077579 2.170060 6 7 8 9 10 6 C 0.000000 7 H 2.336036 0.000000 8 H 3.002567 2.489201 0.000000 9 H 2.148100 4.377200 4.111576 0.000000 10 H 1.078720 2.346985 3.763743 2.923116 0.000000 11 H 1.092670 2.746766 2.819470 2.256235 1.747596 12 H 2.221637 1.746751 3.039219 3.780559 2.461065 13 H 3.086952 3.998409 2.256235 2.819470 4.156213 14 H 3.845411 4.270088 2.923116 3.763743 4.808883 15 H 2.759617 3.539281 3.780559 3.039219 3.370595 16 H 3.439168 4.857457 4.377200 2.489201 4.270088 11 12 13 14 15 11 H 0.000000 12 H 3.117468 0.000000 13 H 2.960915 3.636508 0.000000 14 H 4.156213 3.370595 1.747596 0.000000 15 H 3.636508 1.951276 3.117468 2.461065 0.000000 16 H 3.998409 3.539281 2.746766 2.346985 1.746751 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.267587 0.509680 0.529050 2 6 0 -1.267587 -0.718421 -0.185245 3 6 0 -0.002315 -1.423222 -0.301526 4 6 0 1.267587 -0.509680 0.529050 5 6 0 1.267587 0.718421 -0.185245 6 6 0 0.002315 1.423222 -0.301526 7 1 0 -2.153723 1.122587 0.545929 8 1 0 -1.906146 -0.769981 -1.051886 9 1 0 1.906146 0.769981 -1.051886 10 1 0 -0.229588 2.393455 0.108968 11 1 0 -0.216642 1.464521 -1.371236 12 1 0 -0.853799 0.472119 1.514552 13 1 0 0.216642 -1.464521 -1.371236 14 1 0 0.229588 -2.393455 0.108968 15 1 0 0.853799 -0.472119 1.514552 16 1 0 2.153723 -1.122587 0.545929 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6865942 4.3231517 2.7652826 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 236.4681659317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.517684183 A.U. after 12 cycles Convg = 0.3992D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.005269469 0.006227722 0.002092048 2 6 0.003425624 -0.002681309 0.006104684 3 6 -0.001885517 -0.009167014 0.001838876 4 6 -0.004174486 0.005553757 -0.004760036 5 6 -0.004082464 -0.004385959 -0.004504259 6 6 0.000174101 -0.009246974 0.002331084 7 1 -0.002148920 -0.007092720 0.004455178 8 1 0.001512835 -0.003499920 -0.005324210 9 1 -0.001890523 -0.000563811 0.006244467 10 1 0.006558421 0.010257747 -0.000309344 11 1 -0.006008670 -0.001407420 -0.008007329 12 1 0.001384044 0.005773237 -0.004542348 13 1 0.005981914 0.001119542 0.008072521 14 1 -0.004640298 0.010380306 -0.004364268 15 1 -0.000168614 0.007304186 0.001580886 16 1 0.000693082 -0.008571371 -0.000907949 ------------------------------------------------------------------- Cartesian Forces: Max 0.010380306 RMS 0.005172686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006603781 RMS 0.003268550 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00318 0.01093 0.01389 0.02319 0.03461 Eigenvalues --- 0.03759 0.04567 0.05214 0.05261 0.05950 Eigenvalues --- 0.06117 0.06229 0.06884 0.07135 0.07856 Eigenvalues --- 0.07962 0.08680 0.08795 0.09366 0.09564 Eigenvalues --- 0.10045 0.11282 0.13265 0.13340 0.16906 Eigenvalues --- 0.19315 0.23675 0.30757 0.36029 0.36029 Eigenvalues --- 0.36029 0.36059 0.36059 0.36061 0.36069 Eigenvalues --- 0.36367 0.37179 0.38375 0.39125 0.41778 Eigenvalues --- 0.43839 0.493261000.000001000.000001000.00000 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: D26 D7 D28 D10 D41 1 0.29972 0.29972 0.26450 0.26450 0.21927 D5 D27 D6 R16 R6 1 0.21927 0.20187 0.20187 -0.19766 -0.19766 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04992 0.03133 -0.01532 -0.00318 2 R2 0.00427 0.00273 0.00000 0.01093 3 R3 0.00355 0.01285 0.01428 0.01389 4 R4 -0.09618 0.01826 0.00000 0.02319 5 R5 0.00000 -0.00168 -0.00545 0.03461 6 R6 0.58242 -0.19766 0.00000 0.03759 7 R7 -0.00427 0.01338 0.00000 0.04567 8 R8 -0.00355 0.00393 0.00400 0.05214 9 R9 -0.04992 0.03133 0.00000 0.05261 10 R10 -0.00355 0.01285 -0.00137 0.05950 11 R11 -0.00427 0.00273 0.00350 0.06117 12 R12 0.09618 0.01826 0.00000 0.06229 13 R13 0.00000 -0.00168 0.00155 0.06884 14 R14 0.00355 0.00393 0.00000 0.07135 15 R15 0.00427 0.01338 0.00000 0.07856 16 R16 -0.58242 -0.19766 -0.00065 0.07962 17 A1 -0.08479 -0.06816 0.00000 0.08680 18 A2 -0.01191 0.01273 0.00128 0.08795 19 A3 -0.03192 -0.01280 0.00000 0.09366 20 A4 0.01564 -0.01797 0.00084 0.09564 21 A5 -0.00813 -0.00917 0.00000 0.10045 22 A6 -0.01889 0.00568 -0.00578 0.11282 23 A7 -0.08013 -0.00288 0.00000 0.13265 24 A8 0.03703 -0.01293 0.00292 0.13340 25 A9 0.06211 -0.02748 0.00260 0.16906 26 A10 -0.07104 0.02212 0.00000 0.19315 27 A11 -0.01336 0.07159 -0.01103 0.23675 28 A12 0.03914 -0.03875 -0.00544 0.30757 29 A13 -0.10570 0.02996 0.00060 0.36029 30 A14 0.01483 0.03660 0.00000 0.36029 31 A15 -0.07696 0.03017 0.00000 0.36029 32 A16 0.01191 0.01273 0.00000 0.36059 33 A17 0.08479 -0.06816 0.00000 0.36059 34 A18 0.03192 -0.01280 0.00090 0.36061 35 A19 -0.01564 -0.01797 0.00086 0.36069 36 A20 0.00813 -0.00917 0.00000 0.36367 37 A21 0.01889 0.00568 0.01024 0.37179 38 A22 -0.06211 -0.02748 0.00000 0.38375 39 A23 -0.03703 -0.01293 0.00294 0.39125 40 A24 -0.03914 -0.03875 0.00000 0.41778 41 A25 0.10570 0.02996 -0.01088 0.43839 42 A26 0.07696 0.03017 0.00177 0.49326 43 A27 -0.01483 0.03660 0.000001000.00000 44 A28 0.08013 -0.00288 0.000001000.00000 45 A29 0.01336 0.07159 0.000001000.00000 46 A30 0.07104 0.02212 0.000001000.00000 47 D1 0.13312 -0.09475 0.000001000.00000 48 D2 0.15736 -0.06452 0.000001000.00000 49 D3 -0.03855 -0.18315 0.000001000.00000 50 D4 -0.01431 -0.15292 0.000001000.00000 51 D5 0.06118 0.21927 0.000001000.00000 52 D6 0.16514 0.20187 0.000001000.00000 53 D7 0.00914 0.29972 0.000001000.00000 54 D8 0.04096 0.18405 0.000001000.00000 55 D9 0.14493 0.16665 0.000001000.00000 56 D10 -0.01107 0.26450 0.000001000.00000 57 D11 0.04373 -0.08670 0.000001000.00000 58 D12 0.02768 -0.05086 0.000001000.00000 59 D13 0.04363 -0.03942 0.000001000.00000 60 D14 0.00266 -0.09135 0.000001000.00000 61 D15 -0.01338 -0.05550 0.000001000.00000 62 D16 0.00257 -0.04407 0.000001000.00000 63 D17 0.01989 -0.09666 0.000001000.00000 64 D18 0.00385 -0.06082 0.000001000.00000 65 D19 0.01980 -0.04938 0.000001000.00000 66 D20 0.00008 -0.11840 0.000001000.00000 67 D21 -0.02416 -0.08817 0.000001000.00000 68 D22 0.03855 -0.18315 0.000001000.00000 69 D23 0.01431 -0.15292 0.000001000.00000 70 D24 -0.13312 -0.09475 0.000001000.00000 71 D25 -0.15736 -0.06452 0.000001000.00000 72 D26 -0.00914 0.29972 0.000001000.00000 73 D27 -0.16514 0.20187 0.000001000.00000 74 D28 0.01107 0.26450 0.000001000.00000 75 D29 -0.14493 0.16665 0.000001000.00000 76 D30 -0.00008 -0.11840 0.000001000.00000 77 D31 0.02416 -0.08817 0.000001000.00000 78 D32 -0.04373 -0.08670 0.000001000.00000 79 D33 -0.01989 -0.09666 0.000001000.00000 80 D34 -0.00266 -0.09135 0.000001000.00000 81 D35 -0.04363 -0.03942 0.000001000.00000 82 D36 -0.01980 -0.04938 0.000001000.00000 83 D37 -0.00257 -0.04407 0.000001000.00000 84 D38 -0.02768 -0.05086 0.000001000.00000 85 D39 -0.00385 -0.06082 0.000001000.00000 86 D40 0.01338 -0.05550 0.000001000.00000 87 D41 -0.06118 0.21927 0.000001000.00000 88 D42 -0.04096 0.18405 0.000001000.00000 RFO step: Lambda0=1.381189027D-02 Lambda=-1.09007044D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.06108268 RMS(Int)= 0.00279835 Iteration 2 RMS(Cart)= 0.00338682 RMS(Int)= 0.00083684 Iteration 3 RMS(Cart)= 0.00000527 RMS(Int)= 0.00083683 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083683 ClnCor: largest displacement from symmetrization is 6.16D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68477 0.00302 0.00000 0.02354 0.02386 2.70863 R2 2.03633 0.00000 0.00000 0.00192 0.00192 2.03825 R3 2.02108 0.00660 0.00000 0.02295 0.02295 2.04402 R4 2.74575 -0.00437 0.00000 -0.00187 -0.00179 2.74396 R5 2.03660 -0.00019 0.00000 -0.00197 -0.00197 2.03463 R6 3.34704 0.00023 0.00000 -0.15369 -0.15403 3.19301 R7 2.06485 0.00140 0.00000 0.00942 0.00942 2.07427 R8 2.03849 0.00032 0.00000 0.00246 0.00246 2.04095 R9 2.68477 0.00302 0.00000 0.02354 0.02386 2.70863 R10 2.02108 0.00660 0.00000 0.02295 0.02295 2.04402 R11 2.03633 0.00000 0.00000 0.00192 0.00192 2.03825 R12 2.74575 -0.00437 0.00000 -0.00187 -0.00179 2.74396 R13 2.03660 -0.00019 0.00000 -0.00197 -0.00197 2.03463 R14 2.03849 0.00032 0.00000 0.00246 0.00246 2.04095 R15 2.06485 0.00140 0.00000 0.00942 0.00942 2.07427 R16 3.34704 0.00023 0.00000 -0.15369 -0.15403 3.19301 A1 2.09387 -0.00209 0.00000 -0.07442 -0.07454 2.01933 A2 2.01853 -0.00091 0.00000 0.00939 0.00715 2.02568 A3 1.90044 0.00208 0.00000 0.00114 -0.00015 1.90029 A4 2.04827 -0.00124 0.00000 -0.00698 -0.00855 2.03973 A5 2.03270 -0.00047 0.00000 -0.00171 -0.00076 2.03195 A6 2.01352 0.00232 0.00000 0.01536 0.01562 2.02913 A7 1.91413 -0.00499 0.00000 -0.01411 -0.01576 1.89837 A8 1.84541 0.00499 0.00000 0.02590 0.02614 1.87155 A9 2.20562 -0.00290 0.00000 -0.05628 -0.05581 2.14981 A10 1.91230 -0.00031 0.00000 0.02078 0.02080 1.93310 A11 1.70250 0.00333 0.00000 0.06022 0.06121 1.76371 A12 1.87074 -0.00036 0.00000 -0.02743 -0.02891 1.84184 A13 1.78246 0.00474 0.00000 0.04805 0.04650 1.82896 A14 1.74449 0.00103 0.00000 0.03677 0.03576 1.78025 A15 1.87924 -0.00458 0.00000 0.00574 0.00775 1.88700 A16 2.01853 -0.00091 0.00000 0.00939 0.00715 2.02568 A17 2.09387 -0.00209 0.00000 -0.07442 -0.07454 2.01933 A18 1.90044 0.00208 0.00000 0.00114 -0.00015 1.90029 A19 2.04827 -0.00124 0.00000 -0.00698 -0.00855 2.03973 A20 2.03270 -0.00047 0.00000 -0.00171 -0.00076 2.03195 A21 2.01352 0.00232 0.00000 0.01536 0.01562 2.02913 A22 2.20562 -0.00290 0.00000 -0.05628 -0.05581 2.14981 A23 1.84541 0.00499 0.00000 0.02590 0.02614 1.87155 A24 1.87074 -0.00036 0.00000 -0.02743 -0.02891 1.84184 A25 1.78246 0.00474 0.00000 0.04805 0.04650 1.82896 A26 1.87924 -0.00458 0.00000 0.00574 0.00775 1.88700 A27 1.74449 0.00103 0.00000 0.03677 0.03576 1.78025 A28 1.91413 -0.00499 0.00000 -0.01411 -0.01576 1.89837 A29 1.70250 0.00333 0.00000 0.06022 0.06121 1.76371 A30 1.91230 -0.00031 0.00000 0.02078 0.02080 1.93310 D1 3.01968 0.00178 0.00000 -0.06194 -0.06341 2.95627 D2 0.52758 -0.00001 0.00000 -0.07772 -0.07878 0.44881 D3 -0.92920 0.00159 0.00000 -0.13877 -0.13878 -1.06798 D4 2.86189 -0.00021 0.00000 -0.15455 -0.15415 2.70774 D5 0.00229 -0.00312 0.00000 0.11665 0.11620 0.11849 D6 -2.05806 -0.00298 0.00000 0.08498 0.08524 -1.97282 D7 2.02481 -0.00543 0.00000 0.14770 0.14707 2.17189 D8 2.50142 -0.00235 0.00000 0.12612 0.12556 2.62697 D9 0.44107 -0.00221 0.00000 0.09444 0.09459 0.53566 D10 -1.75925 -0.00466 0.00000 0.15716 0.15643 -1.60282 D11 -1.06034 0.00016 0.00000 -0.02262 -0.02267 -1.08302 D12 1.01941 0.00106 0.00000 0.01551 0.01603 1.03545 D13 3.00263 0.00227 0.00000 0.03428 0.03440 3.03704 D14 0.95794 0.00316 0.00000 0.01236 0.01167 0.96961 D15 3.03770 0.00406 0.00000 0.05049 0.05037 3.08807 D16 -1.26226 0.00528 0.00000 0.06926 0.06875 -1.19352 D17 2.90065 0.00411 0.00000 0.01417 0.01422 2.91487 D18 -1.30277 0.00502 0.00000 0.05230 0.05292 -1.24985 D19 0.68045 0.00623 0.00000 0.07107 0.07130 0.75174 D20 0.94555 0.00515 0.00000 -0.06474 -0.06530 0.88025 D21 -1.54654 0.00336 0.00000 -0.08053 -0.08066 -1.62721 D22 -0.92920 0.00159 0.00000 -0.13877 -0.13878 -1.06798 D23 2.86189 -0.00021 0.00000 -0.15455 -0.15415 2.70774 D24 3.01968 0.00178 0.00000 -0.06194 -0.06341 2.95627 D25 0.52758 -0.00001 0.00000 -0.07772 -0.07878 0.44881 D26 2.02481 -0.00543 0.00000 0.14770 0.14707 2.17189 D27 -2.05806 -0.00298 0.00000 0.08498 0.08524 -1.97282 D28 -1.75925 -0.00466 0.00000 0.15716 0.15643 -1.60282 D29 0.44107 -0.00221 0.00000 0.09444 0.09459 0.53566 D30 0.94555 0.00515 0.00000 -0.06474 -0.06530 0.88025 D31 -1.54654 0.00336 0.00000 -0.08053 -0.08066 -1.62721 D32 -1.06034 0.00016 0.00000 -0.02262 -0.02267 -1.08302 D33 2.90065 0.00411 0.00000 0.01417 0.01422 2.91487 D34 0.95794 0.00316 0.00000 0.01236 0.01167 0.96961 D35 3.00263 0.00227 0.00000 0.03428 0.03440 3.03704 D36 0.68045 0.00623 0.00000 0.07107 0.07130 0.75174 D37 -1.26226 0.00528 0.00000 0.06926 0.06875 -1.19352 D38 1.01941 0.00106 0.00000 0.01551 0.01603 1.03545 D39 -1.30277 0.00502 0.00000 0.05230 0.05292 -1.24985 D40 3.03770 0.00406 0.00000 0.05049 0.05037 3.08807 D41 0.00229 -0.00312 0.00000 0.11665 0.11620 0.11849 D42 2.50142 -0.00235 0.00000 0.12612 0.12556 2.62697 Item Value Threshold Converged? Maximum Force 0.006604 0.000450 NO RMS Force 0.003269 0.000300 NO Maximum Displacement 0.248715 0.001800 NO RMS Displacement 0.061532 0.001200 NO Predicted change in Energy= 2.628730D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222855 0.146390 -1.356505 2 6 0 -2.095078 -0.221133 0.023018 3 6 0 -0.747277 -0.404774 0.531085 4 6 0 0.352418 0.064092 -0.662989 5 6 0 0.107483 -0.828948 -1.757049 6 6 0 -1.270733 -0.972558 -2.191008 7 1 0 -3.221818 0.104571 -1.761094 8 1 0 -2.846025 -0.886893 0.412998 9 1 0 0.713945 -1.717771 -1.794984 10 1 0 -1.591243 -0.799660 -3.207781 11 1 0 -1.580439 -1.999004 -1.955765 12 1 0 -1.768604 1.085557 -1.642144 13 1 0 -0.631973 -1.469999 0.769514 14 1 0 -0.361288 0.126841 1.388317 15 1 0 0.081621 1.098791 -0.824343 16 1 0 1.343833 0.024694 -0.240007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433347 0.000000 3 C 2.458476 1.452041 0.000000 4 C 2.668289 2.557771 1.689667 0.000000 5 C 2.557771 2.896438 2.479132 1.433347 0.000000 6 C 1.689667 2.479132 2.829518 2.458476 1.452041 7 H 1.078596 2.135107 3.411286 3.739336 3.457704 8 H 2.141764 1.076681 2.156647 3.506017 3.665470 9 H 3.506017 3.665470 3.044623 2.141764 1.076681 10 H 2.172825 3.320633 3.853224 3.316603 2.234089 11 H 2.318303 2.709476 3.069227 3.108629 2.063395 12 H 1.081651 2.141679 2.826149 2.549681 2.682953 13 H 3.108629 2.063395 1.097656 2.318303 2.709476 14 H 3.316603 2.234089 1.080022 2.172825 3.320633 15 H 2.549681 2.682953 2.187456 1.081651 2.141679 16 H 3.739336 3.457704 2.269750 1.078596 2.135107 6 7 8 9 10 6 C 0.000000 7 H 2.269750 0.000000 8 H 3.044623 2.418863 0.000000 9 H 2.156647 4.337316 4.270706 0.000000 10 H 1.080022 2.359938 3.833031 2.855314 0.000000 11 H 1.097656 2.675266 2.906809 2.317141 1.733807 12 H 2.187456 1.757360 3.045489 3.747674 2.456974 13 H 3.069227 3.948486 2.317141 2.906809 4.145893 14 H 3.853224 4.254635 2.855314 3.833031 4.847196 15 H 2.826149 3.574728 3.747674 3.045489 3.476114 16 H 3.411286 4.813029 4.337316 2.418863 4.254635 11 12 13 14 15 11 H 0.000000 12 H 3.106168 0.000000 13 H 2.933697 3.693087 0.000000 14 H 4.145893 3.476114 1.733807 0.000000 15 H 3.693087 2.022945 3.106168 2.456974 0.000000 16 H 3.948486 3.574728 2.675266 2.359938 1.757360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095554 1.330718 0.505263 2 6 0 -1.236255 0.754328 -0.143628 3 6 0 -1.236255 -0.687908 -0.312084 4 6 0 0.095554 -1.330718 0.505263 5 6 0 1.236255 -0.754328 -0.143628 6 6 0 1.236255 0.687908 -0.312084 7 1 0 -0.027563 2.406357 0.463455 8 1 0 -1.672628 1.327422 -0.943868 9 1 0 1.672628 -1.327422 -0.943868 10 1 0 2.029157 1.325274 0.050573 11 1 0 1.166355 0.889528 -1.388797 12 1 0 0.086799 1.007741 1.521334 13 1 0 -1.166355 -0.889528 -1.388797 14 1 0 -2.029157 -1.325274 0.050573 15 1 0 -0.086799 -1.007741 1.521334 16 1 0 0.027563 -2.406357 0.463455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6843088 4.5207527 2.8046297 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 238.1455091178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.513956353 A.U. after 13 cycles Convg = 0.7945D-08 -V/T = 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001608964 0.010725972 -0.004009912 2 6 -0.002594335 -0.006863025 0.006711846 3 6 0.003539312 -0.007132886 0.001164508 4 6 0.003623044 0.010944527 -0.000897505 5 6 0.001081897 -0.009410053 -0.003026709 6 6 -0.004778792 -0.006203301 0.001855553 7 1 -0.001647808 -0.002387223 0.002130820 8 1 0.000967762 -0.004236189 -0.004178526 9 1 -0.001528956 -0.001801984 0.005545907 10 1 0.003461276 0.010354284 -0.000754927 11 1 -0.003071351 -0.001018755 -0.004418212 12 1 -0.000782501 -0.000788174 -0.003302072 13 1 0.003018094 0.000445733 0.004547976 14 1 -0.001559008 0.010113171 -0.003880053 15 1 0.000762661 0.000574713 0.003350412 16 1 0.001117669 -0.003316808 -0.000839108 ------------------------------------------------------------------- Cartesian Forces: Max 0.010944527 RMS 0.004603182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006554446 RMS 0.002531292 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00361 0.01057 0.01463 0.02302 0.03578 Eigenvalues --- 0.03734 0.04577 0.05174 0.05198 0.06010 Eigenvalues --- 0.06179 0.06183 0.06630 0.07045 0.08262 Eigenvalues --- 0.08366 0.08815 0.08876 0.09566 0.09638 Eigenvalues --- 0.10073 0.11335 0.13308 0.13394 0.16950 Eigenvalues --- 0.19353 0.24053 0.30491 0.36029 0.36029 Eigenvalues --- 0.36032 0.36059 0.36059 0.36060 0.36071 Eigenvalues --- 0.36367 0.37230 0.38567 0.39185 0.41466 Eigenvalues --- 0.44018 0.491341000.000001000.000001000.00000 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: D26 D7 D10 D28 D41 1 0.29102 0.29102 0.26342 0.26342 0.21959 D5 D27 D6 R6 R16 1 0.21959 0.21035 0.21035 -0.19758 -0.19758 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 0.8115 Tangent TS vect // Eig F Eigenval 1 R1 0.05228 0.01059 0.00000 0.05174 2 R2 0.00429 0.00000 0.00000 0.01057 3 R3 0.00356 0.00000 0.00777 0.01463 4 R4 -0.09773 -0.00272 0.00000 0.02302 5 R5 0.00000 0.00000 -0.00149 0.03578 6 R6 0.58191 0.55129 0.00000 0.03734 7 R7 -0.00429 0.00000 0.00000 0.04577 8 R8 -0.00356 0.00000 -0.01480 -0.00361 9 R9 -0.05228 -0.01059 0.00001 0.05198 10 R10 -0.00356 0.00000 0.00178 0.06010 11 R11 -0.00429 0.00000 0.00000 0.06179 12 R12 0.09773 0.00272 -0.00067 0.06183 13 R13 0.00000 0.00000 0.00260 0.06630 14 R14 0.00356 0.00000 0.00000 0.07045 15 R15 0.00429 0.00000 0.00000 0.08262 16 R16 -0.58191 -0.55129 -0.00090 0.08366 17 A1 -0.09036 -0.04743 0.00000 0.08815 18 A2 -0.01688 0.04541 0.00137 0.08876 19 A3 -0.03681 -0.10469 -0.00161 0.09566 20 A4 0.01128 -0.00050 0.00000 0.09638 21 A5 -0.00604 -0.02269 0.00000 0.10073 22 A6 -0.01866 -0.01756 0.00325 0.11335 23 A7 -0.07451 -0.08730 0.00000 0.13308 24 A8 0.03627 -0.00351 0.00222 0.13394 25 A9 0.06537 -0.01705 0.00337 0.16950 26 A10 -0.07164 -0.01649 0.00000 0.19353 27 A11 -0.01735 0.00669 0.00536 0.24053 28 A12 0.04501 0.11870 0.00150 0.30491 29 A13 -0.10814 -0.11170 0.00000 0.36029 30 A14 0.01753 -0.06496 0.00000 0.36029 31 A15 -0.08272 0.04893 0.00189 0.36032 32 A16 0.01688 -0.04541 0.00000 0.36059 33 A17 0.09036 0.04743 0.00000 0.36059 34 A18 0.03681 0.10469 0.00046 0.36060 35 A19 -0.01128 0.00050 0.00179 0.36071 36 A20 0.00604 0.02269 0.00000 0.36367 37 A21 0.01866 0.01756 0.00007 0.37230 38 A22 -0.06537 0.01705 0.00000 0.38567 39 A23 -0.03627 0.00351 -0.00517 0.39185 40 A24 -0.04501 -0.11870 0.00000 0.41466 41 A25 0.10814 0.11170 0.00226 0.44018 42 A26 0.08272 -0.04893 0.01303 0.49134 43 A27 -0.01753 0.06496 0.000001000.00000 44 A28 0.07451 0.08730 0.000001000.00000 45 A29 0.01735 -0.00669 0.000001000.00000 46 A30 0.07164 0.01649 0.000001000.00000 47 D1 0.12540 -0.01990 0.000001000.00000 48 D2 0.15278 0.04887 0.000001000.00000 49 D3 -0.04059 -0.18057 0.000001000.00000 50 D4 -0.01321 -0.11180 0.000001000.00000 51 D5 0.05999 0.06056 0.000001000.00000 52 D6 0.16587 0.13044 0.000001000.00000 53 D7 0.01494 -0.02244 0.000001000.00000 54 D8 0.03722 -0.00997 0.000001000.00000 55 D9 0.14310 0.05990 0.000001000.00000 56 D10 -0.00783 -0.09298 0.000001000.00000 57 D11 0.04739 0.05511 0.000001000.00000 58 D12 0.02952 -0.06972 0.000001000.00000 59 D13 0.04699 0.03661 0.000001000.00000 60 D14 0.00476 -0.01161 0.000001000.00000 61 D15 -0.01311 -0.13645 0.000001000.00000 62 D16 0.00436 -0.03011 0.000001000.00000 63 D17 0.02142 0.11961 0.000001000.00000 64 D18 0.00355 -0.00523 0.000001000.00000 65 D19 0.02102 0.10111 0.000001000.00000 66 D20 0.00167 0.00971 0.000001000.00000 67 D21 -0.02571 -0.05906 0.000001000.00000 68 D22 0.04059 0.18057 0.000001000.00000 69 D23 0.01321 0.11180 0.000001000.00000 70 D24 -0.12540 0.01990 0.000001000.00000 71 D25 -0.15278 -0.04887 0.000001000.00000 72 D26 -0.01494 0.02244 0.000001000.00000 73 D27 -0.16587 -0.13044 0.000001000.00000 74 D28 0.00783 0.09298 0.000001000.00000 75 D29 -0.14310 -0.05990 0.000001000.00000 76 D30 -0.00167 -0.00971 0.000001000.00000 77 D31 0.02571 0.05906 0.000001000.00000 78 D32 -0.04739 -0.05511 0.000001000.00000 79 D33 -0.02142 -0.11961 0.000001000.00000 80 D34 -0.00476 0.01161 0.000001000.00000 81 D35 -0.04699 -0.03661 0.000001000.00000 82 D36 -0.02102 -0.10111 0.000001000.00000 83 D37 -0.00436 0.03011 0.000001000.00000 84 D38 -0.02952 0.06972 0.000001000.00000 85 D39 -0.00355 0.00523 0.000001000.00000 86 D40 0.01311 0.13645 0.000001000.00000 87 D41 -0.05999 -0.06056 0.000001000.00000 88 D42 -0.03722 0.00997 0.000001000.00000 RFO could not converge Lambda in 999 iterations. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.55D-15 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70863 0.00655 0.00000 0.00000 0.00000 2.70863 R2 2.03825 0.00082 0.00000 0.00000 0.00000 2.03825 R3 2.04402 -0.00014 0.00000 0.00000 0.00000 2.04402 R4 2.74396 0.00521 0.00000 0.00000 0.00000 2.74396 R5 2.03463 0.00043 0.00000 0.00000 0.00000 2.03463 R6 3.19301 0.00029 0.00000 0.00000 0.00000 3.19301 R7 2.07427 0.00087 0.00000 0.00000 0.00000 2.07427 R8 2.04095 0.00134 0.00000 0.00000 0.00000 2.04095 R9 2.70863 0.00655 0.00000 0.00000 0.00000 2.70863 R10 2.04402 -0.00014 0.00000 0.00000 0.00000 2.04402 R11 2.03825 0.00082 0.00000 0.00000 0.00000 2.03825 R12 2.74396 0.00521 0.00000 0.00000 0.00000 2.74396 R13 2.03463 0.00043 0.00000 0.00000 0.00000 2.03463 R14 2.04095 0.00134 0.00000 0.00000 0.00000 2.04095 R15 2.07427 0.00087 0.00000 0.00000 0.00000 2.07427 R16 3.19301 0.00029 0.00000 0.00000 0.00000 3.19301 A1 2.01933 0.00143 0.00000 0.00000 0.00000 2.01933 A2 2.02568 0.00052 0.00000 0.00000 0.00000 2.02568 A3 1.90029 -0.00015 0.00000 0.00000 0.00000 1.90029 A4 2.03973 -0.00034 0.00000 0.00000 0.00000 2.03973 A5 2.03195 -0.00034 0.00000 0.00000 0.00000 2.03195 A6 2.02913 0.00145 0.00000 0.00000 0.00000 2.02913 A7 1.89837 0.00223 0.00000 0.00000 0.00000 1.89837 A8 1.87155 0.00096 0.00000 0.00000 0.00000 1.87155 A9 2.14981 -0.00210 0.00000 0.00000 0.00000 2.14981 A10 1.93310 -0.00182 0.00000 0.00000 0.00000 1.93310 A11 1.76371 -0.00139 0.00000 0.00000 0.00000 1.76371 A12 1.84184 0.00178 0.00000 0.00000 0.00000 1.84184 A13 1.82896 -0.00322 0.00000 0.00000 0.00000 1.82896 A14 1.78025 0.00162 0.00000 0.00000 0.00000 1.78025 A15 1.88700 -0.00042 0.00000 0.00000 0.00000 1.88700 A16 2.02568 0.00052 0.00000 0.00000 0.00000 2.02568 A17 2.01933 0.00143 0.00000 0.00000 0.00000 2.01933 A18 1.90029 -0.00015 0.00000 0.00000 0.00000 1.90029 A19 2.03973 -0.00034 0.00000 0.00000 0.00000 2.03973 A20 2.03195 -0.00034 0.00000 0.00000 0.00000 2.03195 A21 2.02913 0.00145 0.00000 0.00000 0.00000 2.02913 A22 2.14981 -0.00210 0.00000 0.00000 0.00000 2.14981 A23 1.87155 0.00096 0.00000 0.00000 0.00000 1.87155 A24 1.84184 0.00178 0.00000 0.00000 0.00000 1.84184 A25 1.82896 -0.00322 0.00000 0.00000 0.00000 1.82896 A26 1.88700 -0.00042 0.00000 0.00000 0.00000 1.88700 A27 1.78025 0.00162 0.00000 0.00000 0.00000 1.78025 A28 1.89837 0.00223 0.00000 0.00000 0.00000 1.89837 A29 1.76371 -0.00139 0.00000 0.00000 0.00000 1.76371 A30 1.93310 -0.00182 0.00000 0.00000 0.00000 1.93310 D1 2.95627 0.00153 0.00000 0.00000 0.00000 2.95627 D2 0.44881 -0.00018 0.00000 0.00000 0.00000 0.44881 D3 -1.06798 0.00330 0.00000 0.00000 0.00000 -1.06798 D4 2.70774 0.00159 0.00000 0.00000 0.00000 2.70774 D5 0.11849 -0.00346 0.00000 0.00000 0.00000 0.11849 D6 -1.97282 -0.00306 0.00000 0.00000 0.00000 -1.97282 D7 2.17189 -0.00489 0.00000 0.00000 0.00000 2.17189 D8 2.62697 -0.00240 0.00000 0.00000 0.00000 2.62697 D9 0.53566 -0.00200 0.00000 0.00000 0.00000 0.53566 D10 -1.60282 -0.00383 0.00000 0.00000 0.00000 -1.60282 D11 -1.08302 0.00135 0.00000 0.00000 0.00000 -1.08302 D12 1.03545 0.00132 0.00000 0.00000 0.00000 1.03545 D13 3.03704 0.00173 0.00000 0.00000 0.00000 3.03704 D14 0.96961 0.00280 0.00000 0.00000 0.00000 0.96961 D15 3.08807 0.00278 0.00000 0.00000 0.00000 3.08807 D16 -1.19352 0.00319 0.00000 0.00000 0.00000 -1.19352 D17 2.91487 0.00348 0.00000 0.00000 0.00000 2.91487 D18 -1.24985 0.00345 0.00000 0.00000 0.00000 -1.24985 D19 0.75174 0.00386 0.00000 0.00000 0.00000 0.75174 D20 0.88025 0.00348 0.00000 0.00000 0.00000 0.88025 D21 -1.62721 0.00177 0.00000 0.00000 0.00000 -1.62721 D22 -1.06798 0.00330 0.00000 0.00000 0.00000 -1.06798 D23 2.70774 0.00159 0.00000 0.00000 0.00000 2.70774 D24 2.95627 0.00153 0.00000 0.00000 0.00000 2.95627 D25 0.44881 -0.00018 0.00000 0.00000 0.00000 0.44881 D26 2.17189 -0.00489 0.00000 0.00000 0.00000 2.17189 D27 -1.97282 -0.00306 0.00000 0.00000 0.00000 -1.97282 D28 -1.60282 -0.00383 0.00000 0.00000 0.00000 -1.60282 D29 0.53566 -0.00200 0.00000 0.00000 0.00000 0.53566 D30 0.88025 0.00348 0.00000 0.00000 0.00000 0.88025 D31 -1.62721 0.00177 0.00000 0.00000 0.00000 -1.62721 D32 -1.08302 0.00135 0.00000 0.00000 0.00000 -1.08302 D33 2.91487 0.00348 0.00000 0.00000 0.00000 2.91487 D34 0.96961 0.00280 0.00000 0.00000 0.00000 0.96961 D35 3.03704 0.00173 0.00000 0.00000 0.00000 3.03704 D36 0.75174 0.00386 0.00000 0.00000 0.00000 0.75174 D37 -1.19352 0.00319 0.00000 0.00000 0.00000 -1.19352 D38 1.03545 0.00132 0.00000 0.00000 0.00000 1.03545 D39 -1.24985 0.00345 0.00000 0.00000 0.00000 -1.24985 D40 3.08807 0.00278 0.00000 0.00000 0.00000 3.08807 D41 0.11849 -0.00346 0.00000 0.00000 0.00000 0.11849 D42 2.62697 -0.00240 0.00000 0.00000 0.00000 2.62697 Item Value Threshold Converged? Maximum Force 0.006554 0.000450 NO RMS Force 0.002531 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.564967D-17 Optimization aborted. -- No acceptable step. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4333 1.3162 1.5089 -DE/DX = 0.0066 ! ! R2 R(1,7) 1.0786 1.0734 1.0856 -DE/DX = 0.0008 ! ! R3 R(1,12) 1.0817 1.0747 1.0848 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.452 1.5089 1.3162 -DE/DX = 0.0052 ! ! R5 R(2,8) 1.0767 1.0769 1.0769 -DE/DX = 0.0004 ! ! R6 R(3,4) 1.6897 1.5529 3.2264 -DE/DX = 0.0003 ! ! R7 R(3,13) 1.0977 1.0856 1.0734 -DE/DX = 0.0009 ! ! R8 R(3,14) 1.08 1.0848 1.0747 -DE/DX = 0.0013 ! ! R9 R(4,5) 1.4333 1.5089 1.3162 -DE/DX = 0.0066 ! ! R10 R(4,15) 1.0817 1.0848 1.0747 -DE/DX = -0.0001 ! ! R11 R(4,16) 1.0786 1.0856 1.0734 -DE/DX = 0.0008 ! ! R12 R(5,6) 1.452 1.3162 1.5089 -DE/DX = 0.0052 ! ! R13 R(5,9) 1.0767 1.0769 1.0769 -DE/DX = 0.0004 ! ! R14 R(6,10) 1.08 1.0747 1.0848 -DE/DX = 0.0013 ! ! R15 R(6,11) 1.0977 1.0734 1.0856 -DE/DX = 0.0009 ! ! R16 R(1,6) 1.6897 3.2264 1.5529 -DE/DX = 0.0003 ! ! A1 A(2,1,7) 115.6991 121.8652 112.738 -DE/DX = 0.0014 ! ! A2 A(2,1,12) 116.0628 121.8236 112.8468 -DE/DX = 0.0005 ! ! A3 A(7,1,12) 108.8785 116.3108 107.7156 -DE/DX = -0.0002 ! ! A4 A(1,2,3) 116.8678 124.8057 124.8064 -DE/DX = -0.0003 ! ! A5 A(1,2,8) 116.4219 119.679 115.5063 -DE/DX = -0.0003 ! ! A6 A(3,2,8) 116.2608 115.5072 119.6793 -DE/DX = 0.0014 ! ! A7 A(2,3,4) 108.7687 100.0 64.1071 -DE/DX = 0.0022 ! ! A8 A(2,3,13) 107.232 112.7397 121.8652 -DE/DX = 0.001 ! ! A9 A(2,3,14) 123.1752 112.8461 121.8237 -DE/DX = -0.0021 ! ! A10 A(4,3,13) 110.7585 111.198 98.0716 -DE/DX = -0.0018 ! ! A11 A(4,3,14) 101.0534 112.3158 108.8586 -DE/DX = -0.0014 ! ! A12 A(13,3,14) 105.5294 107.716 116.3108 -DE/DX = 0.0018 ! ! A13 A(3,4,5) 104.7917 100.0 64.1075 -DE/DX = -0.0032 ! ! A14 A(3,4,15) 102.0008 112.3175 108.8603 -DE/DX = 0.0016 ! ! A15 A(3,4,16) 108.1169 111.1978 98.0696 -DE/DX = -0.0004 ! ! A16 A(5,4,15) 116.0628 112.8468 121.8236 -DE/DX = 0.0005 ! ! A17 A(5,4,16) 115.6991 112.738 121.8652 -DE/DX = 0.0014 ! ! A18 A(15,4,16) 108.8785 107.7156 116.3108 -DE/DX = -0.0002 ! ! A19 A(4,5,6) 116.8678 124.8064 124.8057 -DE/DX = -0.0003 ! ! A20 A(4,5,9) 116.4219 115.5063 119.679 -DE/DX = -0.0003 ! ! A21 A(6,5,9) 116.2608 119.6793 115.5072 -DE/DX = 0.0014 ! ! A22 A(5,6,10) 123.1752 121.8237 112.8461 -DE/DX = -0.0021 ! ! A23 A(5,6,11) 107.232 121.8652 112.7397 -DE/DX = 0.001 ! ! A24 A(10,6,11) 105.5294 116.3108 107.716 -DE/DX = 0.0018 ! ! A25 A(2,1,6) 104.7917 64.1075 100.0 -DE/DX = -0.0032 ! ! A26 A(6,1,7) 108.1169 98.0696 111.1978 -DE/DX = -0.0004 ! ! A27 A(6,1,12) 102.0008 108.8603 112.3175 -DE/DX = 0.0016 ! ! A28 A(1,6,5) 108.7687 64.1071 100.0 -DE/DX = 0.0022 ! ! A29 A(1,6,10) 101.0534 108.8586 112.3158 -DE/DX = -0.0014 ! ! A30 A(1,6,11) 110.7585 98.0716 111.198 -DE/DX = -0.0018 ! ! D1 D(7,1,2,3) 169.3816 179.0984 -127.1605 -DE/DX = 0.0015 ! ! D2 D(7,1,2,8) 25.7148 0.1868 53.8825 -DE/DX = -0.0002 ! ! D3 D(12,1,2,3) -61.1909 -1.1126 -4.8441 -DE/DX = 0.0033 ! ! D4 D(12,1,2,8) 155.1423 179.9757 176.199 -DE/DX = 0.0016 ! ! D5 D(1,2,3,4) 6.789 -114.6743 -95.8753 -DE/DX = -0.0035 ! ! D6 D(1,2,3,13) -113.0343 127.1603 -179.1007 -DE/DX = -0.0031 ! ! D7 D(1,2,3,14) 124.44 4.8426 1.1103 -DE/DX = -0.0049 ! ! D8 D(8,2,3,4) 150.5144 64.278 83.0412 -DE/DX = -0.0024 ! ! D9 D(8,2,3,13) 30.6912 -53.8874 -0.1842 -DE/DX = -0.002 ! ! D10 D(8,2,3,14) -91.8346 -176.2051 -179.9732 -DE/DX = -0.0038 ! ! D11 D(2,3,4,5) -62.0524 0.0 -0.0005 -DE/DX = 0.0013 ! ! D12 D(2,3,4,15) 59.3267 119.9049 116.9734 -DE/DX = 0.0013 ! ! D13 D(2,3,4,16) 174.0095 -119.2978 -121.5933 -DE/DX = 0.0017 ! ! D14 D(13,3,4,5) 55.5545 119.2999 121.5914 -DE/DX = 0.0028 ! ! D15 D(13,3,4,15) 176.9336 -120.7952 -121.4347 -DE/DX = 0.0028 ! ! D16 D(13,3,4,16) -68.3835 0.0021 -0.0014 -DE/DX = 0.0032 ! ! D17 D(14,3,4,5) 167.0098 -119.9033 -116.975 -DE/DX = 0.0035 ! ! D18 D(14,3,4,15) -71.6111 0.0016 -0.0011 -DE/DX = 0.0035 ! ! D19 D(14,3,4,16) 43.0718 120.7989 121.4322 -DE/DX = 0.0039 ! ! D20 D(3,4,5,6) 50.4348 114.6751 95.8754 -DE/DX = 0.0035 ! ! D21 D(3,4,5,9) -93.232 -64.2819 -83.0362 -DE/DX = 0.0018 ! ! D22 D(15,4,5,6) -61.1909 -4.8441 -1.1126 -DE/DX = 0.0033 ! ! D23 D(15,4,5,9) 155.1423 176.199 179.9757 -DE/DX = 0.0016 ! ! D24 D(16,4,5,6) 169.3816 -127.1605 179.0984 -DE/DX = 0.0015 ! ! D25 D(16,4,5,9) 25.7148 53.8825 0.1868 -DE/DX = -0.0002 ! ! D26 D(4,5,6,10) 124.44 1.1103 4.8426 -DE/DX = -0.0049 ! ! D27 D(4,5,6,11) -113.0343 -179.1007 127.1603 -DE/DX = -0.0031 ! ! D28 D(9,5,6,10) -91.8346 -179.9732 -176.2051 -DE/DX = -0.0038 ! ! D29 D(9,5,6,11) 30.6912 -0.1842 -53.8874 -DE/DX = -0.002 ! ! D30 D(6,1,2,3) 50.4348 95.8754 114.6751 -DE/DX = 0.0035 ! ! D31 D(6,1,2,8) -93.232 -83.0362 -64.2819 -DE/DX = 0.0018 ! ! D32 D(2,1,6,5) -62.0524 -0.0005 0.0 -DE/DX = 0.0013 ! ! D33 D(2,1,6,10) 167.0098 -116.975 -119.9033 -DE/DX = 0.0035 ! ! D34 D(2,1,6,11) 55.5545 121.5914 119.2999 -DE/DX = 0.0028 ! ! D35 D(7,1,6,5) 174.0095 -121.5933 -119.2978 -DE/DX = 0.0017 ! ! D36 D(7,1,6,10) 43.0718 121.4322 120.7989 -DE/DX = 0.0039 ! ! D37 D(7,1,6,11) -68.3835 -0.0014 0.0021 -DE/DX = 0.0032 ! ! D38 D(12,1,6,5) 59.3267 116.9734 119.9049 -DE/DX = 0.0013 ! ! D39 D(12,1,6,10) -71.6111 -0.0011 0.0016 -DE/DX = 0.0035 ! ! D40 D(12,1,6,11) 176.9336 -121.4347 -120.7952 -DE/DX = 0.0028 ! ! D41 D(4,5,6,1) 6.789 -95.8753 -114.6743 -DE/DX = -0.0035 ! ! D42 D(9,5,6,1) 150.5144 83.0412 64.278 -DE/DX = -0.0024 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222855 0.146390 -1.356505 2 6 0 -2.095078 -0.221133 0.023018 3 6 0 -0.747277 -0.404774 0.531085 4 6 0 0.352418 0.064092 -0.662989 5 6 0 0.107483 -0.828948 -1.757049 6 6 0 -1.270733 -0.972558 -2.191008 7 1 0 -3.221818 0.104571 -1.761094 8 1 0 -2.846025 -0.886893 0.412998 9 1 0 0.713945 -1.717771 -1.794984 10 1 0 -1.591243 -0.799660 -3.207781 11 1 0 -1.580439 -1.999004 -1.955765 12 1 0 -1.768604 1.085557 -1.642144 13 1 0 -0.631973 -1.469999 0.769514 14 1 0 -0.361288 0.126841 1.388317 15 1 0 0.081621 1.098791 -0.824343 16 1 0 1.343833 0.024694 -0.240007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433347 0.000000 3 C 2.458476 1.452041 0.000000 4 C 2.668289 2.557771 1.689667 0.000000 5 C 2.557771 2.896438 2.479132 1.433347 0.000000 6 C 1.689667 2.479132 2.829518 2.458476 1.452041 7 H 1.078596 2.135107 3.411286 3.739336 3.457704 8 H 2.141764 1.076681 2.156647 3.506017 3.665470 9 H 3.506017 3.665470 3.044623 2.141764 1.076681 10 H 2.172825 3.320633 3.853224 3.316603 2.234089 11 H 2.318303 2.709476 3.069227 3.108629 2.063395 12 H 1.081651 2.141679 2.826149 2.549681 2.682953 13 H 3.108629 2.063395 1.097656 2.318303 2.709476 14 H 3.316603 2.234089 1.080022 2.172825 3.320633 15 H 2.549681 2.682953 2.187456 1.081651 2.141679 16 H 3.739336 3.457704 2.269750 1.078596 2.135107 6 7 8 9 10 6 C 0.000000 7 H 2.269750 0.000000 8 H 3.044623 2.418863 0.000000 9 H 2.156647 4.337316 4.270706 0.000000 10 H 1.080022 2.359938 3.833031 2.855314 0.000000 11 H 1.097656 2.675266 2.906809 2.317141 1.733807 12 H 2.187456 1.757360 3.045489 3.747674 2.456974 13 H 3.069227 3.948486 2.317141 2.906809 4.145893 14 H 3.853224 4.254635 2.855314 3.833031 4.847196 15 H 2.826149 3.574728 3.747674 3.045489 3.476114 16 H 3.411286 4.813029 4.337316 2.418863 4.254635 11 12 13 14 15 11 H 0.000000 12 H 3.106168 0.000000 13 H 2.933697 3.693087 0.000000 14 H 4.145893 3.476114 1.733807 0.000000 15 H 3.693087 2.022945 3.106168 2.456974 0.000000 16 H 3.948486 3.574728 2.675266 2.359938 1.757360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095554 1.330718 0.505263 2 6 0 -1.236255 0.754328 -0.143628 3 6 0 -1.236255 -0.687908 -0.312084 4 6 0 0.095554 -1.330718 0.505263 5 6 0 1.236255 -0.754328 -0.143628 6 6 0 1.236255 0.687908 -0.312084 7 1 0 -0.027563 2.406357 0.463455 8 1 0 -1.672628 1.327422 -0.943868 9 1 0 1.672628 -1.327422 -0.943868 10 1 0 2.029157 1.325274 0.050573 11 1 0 1.166355 0.889528 -1.388797 12 1 0 0.086799 1.007741 1.521334 13 1 0 -1.166355 -0.889528 -1.388797 14 1 0 -2.029157 -1.325274 0.050573 15 1 0 -0.086799 -1.007741 1.521334 16 1 0 0.027563 -2.406357 0.463455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6843088 4.5207527 2.8046297 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) Virtual (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17610 -11.17589 -11.17469 -11.17398 -11.16027 Alpha occ. eigenvalues -- -11.16016 -1.12624 -1.00633 -0.99257 -0.87099 Alpha occ. eigenvalues -- -0.79087 -0.71839 -0.67824 -0.60622 -0.60603 Alpha occ. eigenvalues -- -0.57110 -0.53386 -0.53101 -0.49084 -0.48196 Alpha occ. eigenvalues -- -0.45093 -0.44572 -0.19439 Alpha virt. eigenvalues -- 0.04770 0.25995 0.28823 0.31390 0.31682 Alpha virt. eigenvalues -- 0.32760 0.33256 0.34624 0.35739 0.36975 Alpha virt. eigenvalues -- 0.39438 0.41424 0.42646 0.49741 0.53969 Alpha virt. eigenvalues -- 0.56336 0.56961 0.88888 0.95765 0.97332 Alpha virt. eigenvalues -- 1.00051 1.00697 1.01488 1.01648 1.04689 Alpha virt. eigenvalues -- 1.05710 1.08024 1.13555 1.15516 1.21335 Alpha virt. eigenvalues -- 1.21486 1.23336 1.26633 1.31458 1.32292 Alpha virt. eigenvalues -- 1.35194 1.36318 1.38635 1.40082 1.42236 Alpha virt. eigenvalues -- 1.42755 1.44520 1.47029 1.63472 1.74529 Alpha virt. eigenvalues -- 1.77895 1.96564 2.22936 2.28342 2.50308 Alpha virt. eigenvalues -- 2.81789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.483590 0.363229 -0.094024 -0.052205 -0.061603 0.174652 2 C 0.363229 5.468551 0.345898 -0.061603 -0.066036 -0.115260 3 C -0.094024 0.345898 5.596746 0.174652 -0.115260 -0.036759 4 C -0.052205 -0.061603 0.174652 5.483590 0.363229 -0.094024 5 C -0.061603 -0.066036 -0.115260 0.363229 5.468551 0.345898 6 C 0.174652 -0.115260 -0.036759 -0.094024 0.345898 5.596746 7 H 0.393056 -0.038169 0.003741 0.000325 0.001983 -0.026800 8 H -0.050545 0.411355 -0.052198 0.002633 -0.000572 -0.000526 9 H 0.002633 -0.000572 -0.000526 -0.050545 0.411355 -0.052198 10 H -0.034903 -0.000807 0.000220 0.002010 -0.025662 0.390353 11 H -0.022956 0.023798 0.002105 0.003220 -0.075896 0.338947 12 H 0.382989 -0.049821 0.006438 -0.000430 -0.000227 -0.067405 13 H 0.003220 -0.075896 0.338947 -0.022956 0.023798 0.002105 14 H 0.002010 -0.025662 0.390353 -0.034903 -0.000807 0.000220 15 H -0.000430 -0.000227 -0.067405 0.382989 -0.049821 0.006438 16 H 0.000325 0.001983 -0.026800 0.393056 -0.038169 0.003741 7 8 9 10 11 12 1 C 0.393056 -0.050545 0.002633 -0.034903 -0.022956 0.382989 2 C -0.038169 0.411355 -0.000572 -0.000807 0.023798 -0.049821 3 C 0.003741 -0.052198 -0.000526 0.000220 0.002105 0.006438 4 C 0.000325 0.002633 -0.050545 0.002010 0.003220 -0.000430 5 C 0.001983 -0.000572 0.411355 -0.025662 -0.075896 -0.000227 6 C -0.026800 -0.000526 -0.052198 0.390353 0.338947 -0.067405 7 H 0.471560 -0.002993 -0.000032 -0.001479 -0.000419 -0.023472 8 H -0.002993 0.486045 -0.000002 -0.000079 0.001296 0.002772 9 H -0.000032 -0.000002 0.486045 0.000707 -0.004490 -0.000075 10 H -0.001479 -0.000079 0.000707 0.438548 -0.031665 -0.004831 11 H -0.000419 0.001296 -0.004490 -0.031665 0.556506 0.004016 12 H -0.023472 0.002772 -0.000075 -0.004831 0.004016 0.529863 13 H -0.000091 -0.004490 0.001296 0.000077 -0.002359 -0.000361 14 H -0.000039 0.000707 -0.000079 -0.000009 0.000077 0.000188 15 H -0.000037 -0.000075 0.002772 0.000188 -0.000361 -0.010320 16 H -0.000001 -0.000032 -0.002993 -0.000039 -0.000091 -0.000037 13 14 15 16 1 C 0.003220 0.002010 -0.000430 0.000325 2 C -0.075896 -0.025662 -0.000227 0.001983 3 C 0.338947 0.390353 -0.067405 -0.026800 4 C -0.022956 -0.034903 0.382989 0.393056 5 C 0.023798 -0.000807 -0.049821 -0.038169 6 C 0.002105 0.000220 0.006438 0.003741 7 H -0.000091 -0.000039 -0.000037 -0.000001 8 H -0.004490 0.000707 -0.000075 -0.000032 9 H 0.001296 -0.000079 0.002772 -0.002993 10 H 0.000077 -0.000009 0.000188 -0.000039 11 H -0.002359 0.000077 -0.000361 -0.000091 12 H -0.000361 0.000188 -0.010320 -0.000037 13 H 0.556506 -0.031665 0.004016 -0.000419 14 H -0.031665 0.438548 -0.004831 -0.001479 15 H 0.004016 -0.004831 0.529863 -0.023472 16 H -0.000419 -0.001479 -0.023472 0.471560 Mulliken atomic charges: 1 1 C -0.489038 2 C -0.180761 3 C -0.466128 4 C -0.489038 5 C -0.180761 6 C -0.466128 7 H 0.222866 8 H 0.206705 9 H 0.206705 10 H 0.267371 11 H 0.208271 12 H 0.230714 13 H 0.208271 14 H 0.267371 15 H 0.230714 16 H 0.222866 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035458 2 C 0.025944 3 C 0.009514 4 C -0.035458 5 C 0.025944 6 C 0.009514 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 532.4224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.5410 Tot= 0.5410 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9151 YY= -37.0059 ZZ= -39.0731 XY= 3.4661 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5837 YY= 2.3254 ZZ= 0.2583 XY= 3.4661 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1800 XYY= 0.0000 XXY= 0.0000 XXZ= -3.8222 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.4796 XYZ= 3.3006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -323.4318 YYYY= -295.1425 ZZZZ= -106.6282 XXXY= 17.6417 XXXZ= 0.0000 YYYX= 6.7858 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -100.2222 XXZZ= -71.3991 YYZZ= -72.4561 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0224 N-N= 2.381455091178D+02 E-N=-1.014377929372D+03 KE= 2.312925385861D+02 Symmetry A KE= 1.139934580712D+02 Symmetry B KE= 1.172990805148D+02 Experience is what you get when you don't get what you want. -- Dan Stanford Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Thu Feb 09 14:56:43 2012. Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1