Entering Link 1 = C:\G09W\l1.exe PID= 1992. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 16-Dec-2009 ****************************************** %chk=C:\Documents and Settings\sb807\My Documents\3.Computational Lab-Mod3\Diels -Alder\diels_alder_transition_state_guess_fourth.chk --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------------- 1/5=1,11=1,18=120,38=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=20/3(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=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.20059 -1.45882 -0.74269 H 0.50754 -2.3456 -1.25679 C -0.01116 -1.60067 0.5908 H 0.14803 -2.57799 0.99629 C 0.08409 1.60715 0.865 H 1.0105 2.01598 1.21072 H -0.73498 2.18158 1.24454 C 0.03243 1.78792 -0.68604 H 0.90163 2.26644 -1.08657 H -0.83834 2.3676 -0.91103 C 0.09347 -0.20389 -1.61823 H 0.672 -0.39674 -2.49745 H -0.92683 -0.01872 -1.88205 C -0.40513 -0.418 1.5717 H -1.31636 -0.70476 2.05371 H 0.38864 -0.35343 2.2863 The following ModRedundant input section has been read: B 8 11 2.2000 F B 5 14 2.2000 F Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3576 estimate D2E/DX2 ! ! R3 R(1,11) 1.5339 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,14) 1.5862 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(5,8) 1.5624 estimate D2E/DX2 ! ! R9 R(5,14) 2.2 Frozen ! ! R10 R(8,9) 1.07 estimate D2E/DX2 ! ! R11 R(8,10) 1.07 estimate D2E/DX2 ! ! R12 R(8,11) 2.2 Frozen ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.4725 estimate D2E/DX2 ! ! A2 A(2,1,11) 115.076 estimate D2E/DX2 ! ! A3 A(3,1,11) 129.4369 estimate D2E/DX2 ! ! A4 A(1,3,4) 116.3878 estimate D2E/DX2 ! ! A5 A(1,3,14) 124.6267 estimate D2E/DX2 ! ! A6 A(4,3,14) 118.9222 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0617 estimate D2E/DX2 ! ! A8 A(6,5,8) 107.769 estimate D2E/DX2 ! ! A9 A(6,5,14) 116.1332 estimate D2E/DX2 ! ! A10 A(7,5,8) 105.3496 estimate D2E/DX2 ! ! A11 A(7,5,14) 102.1231 estimate D2E/DX2 ! ! A12 A(8,5,14) 114.7113 estimate D2E/DX2 ! ! A13 A(5,8,9) 113.3585 estimate D2E/DX2 ! ! A14 A(5,8,10) 107.3577 estimate D2E/DX2 ! ! A15 A(5,8,11) 108.3592 estimate D2E/DX2 ! ! A16 A(9,8,10) 109.8827 estimate D2E/DX2 ! ! A17 A(9,8,11) 102.9288 estimate D2E/DX2 ! ! A18 A(10,8,11) 115.0857 estimate D2E/DX2 ! ! A19 A(1,11,8) 120.0519 estimate D2E/DX2 ! ! A20 A(1,11,12) 106.4871 estimate D2E/DX2 ! ! A21 A(1,11,13) 110.4196 estimate D2E/DX2 ! ! A22 A(8,11,12) 121.7596 estimate D2E/DX2 ! ! A23 A(8,11,13) 85.4884 estimate D2E/DX2 ! ! A24 A(12,11,13) 110.1306 estimate D2E/DX2 ! ! A25 A(3,14,5) 115.6239 estimate D2E/DX2 ! ! A26 A(3,14,15) 106.8743 estimate D2E/DX2 ! ! A27 A(3,14,16) 105.8865 estimate D2E/DX2 ! ! A28 A(5,14,15) 125.5055 estimate D2E/DX2 ! ! A29 A(5,14,16) 89.6567 estimate D2E/DX2 ! ! A30 A(15,14,16) 110.3091 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,14) 177.0656 estimate D2E/DX2 ! ! D3 D(11,1,3,4) -178.5223 estimate D2E/DX2 ! ! D4 D(11,1,3,14) -1.4567 estimate D2E/DX2 ! ! D5 D(2,1,11,8) -162.977 estimate D2E/DX2 ! ! D6 D(2,1,11,12) -19.327 estimate D2E/DX2 ! ! D7 D(2,1,11,13) 100.2222 estimate D2E/DX2 ! ! D8 D(3,1,11,8) 15.5501 estimate D2E/DX2 ! ! D9 D(3,1,11,12) 159.2002 estimate D2E/DX2 ! ! D10 D(3,1,11,13) -81.2507 estimate D2E/DX2 ! ! D11 D(1,3,14,5) -21.1183 estimate D2E/DX2 ! ! D12 D(1,3,14,15) 123.8265 estimate D2E/DX2 ! ! D13 D(1,3,14,16) -118.5646 estimate D2E/DX2 ! ! D14 D(4,3,14,5) 155.8784 estimate D2E/DX2 ! ! D15 D(4,3,14,15) -59.1767 estimate D2E/DX2 ! ! D16 D(4,3,14,16) 58.4322 estimate D2E/DX2 ! ! D17 D(6,5,8,9) 0.0732 estimate D2E/DX2 ! ! D18 D(6,5,8,10) -121.469 estimate D2E/DX2 ! ! D19 D(6,5,8,11) 113.6583 estimate D2E/DX2 ! ! D20 D(7,5,8,9) 117.5577 estimate D2E/DX2 ! ! D21 D(7,5,8,10) -3.9844 estimate D2E/DX2 ! ! D22 D(7,5,8,11) -128.8572 estimate D2E/DX2 ! ! D23 D(14,5,8,9) -130.9697 estimate D2E/DX2 ! ! D24 D(14,5,8,10) 107.4881 estimate D2E/DX2 ! ! D25 D(14,5,8,11) -17.3846 estimate D2E/DX2 ! ! D26 D(6,5,14,3) -95.6119 estimate D2E/DX2 ! ! D27 D(6,5,14,15) 126.856 estimate D2E/DX2 ! ! D28 D(6,5,14,16) 11.889 estimate D2E/DX2 ! ! D29 D(7,5,14,3) 144.6397 estimate D2E/DX2 ! ! D30 D(7,5,14,15) 7.1076 estimate D2E/DX2 ! ! D31 D(7,5,14,16) -107.8594 estimate D2E/DX2 ! ! D32 D(8,5,14,3) 31.2559 estimate D2E/DX2 ! ! D33 D(8,5,14,15) -106.2762 estimate D2E/DX2 ! ! D34 D(8,5,14,16) 138.7568 estimate D2E/DX2 ! ! D35 D(5,8,11,1) -1.1811 estimate D2E/DX2 ! ! D36 D(5,8,11,12) -139.2348 estimate D2E/DX2 ! ! D37 D(5,8,11,13) 109.838 estimate D2E/DX2 ! ! D38 D(9,8,11,1) 119.1367 estimate D2E/DX2 ! ! D39 D(9,8,11,12) -18.917 estimate D2E/DX2 ! ! D40 D(9,8,11,13) -129.8442 estimate D2E/DX2 ! ! D41 D(10,8,11,1) -121.342 estimate D2E/DX2 ! ! D42 D(10,8,11,12) 100.6043 estimate D2E/DX2 ! ! D43 D(10,8,11,13) -10.3229 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.200587 -1.458823 -0.742689 2 1 0 0.507542 -2.345603 -1.256791 3 6 0 -0.011158 -1.600673 0.590804 4 1 0 0.148033 -2.577987 0.996285 5 6 0 0.084093 1.607149 0.864999 6 1 0 1.010502 2.015978 1.210725 7 1 0 -0.734981 2.181577 1.244540 8 6 0 0.032432 1.787922 -0.686042 9 1 0 0.901630 2.266436 -1.086565 10 1 0 -0.838342 2.367605 -0.911034 11 6 0 0.093474 -0.203885 -1.618232 12 1 0 0.671997 -0.396742 -2.497446 13 1 0 -0.926829 -0.018721 -1.882045 14 6 0 -0.405134 -0.418001 1.571697 15 1 0 -1.316361 -0.704758 2.053710 16 1 0 0.388639 -0.353426 2.286298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.357631 2.058538 0.000000 4 H 2.068653 2.293383 1.070000 0.000000 5 C 3.463874 4.506168 3.220928 4.187683 0.000000 6 H 4.067681 5.036367 3.808970 4.679140 1.070000 7 H 4.251692 5.319387 3.905983 4.847143 1.070000 8 C 3.251590 4.199704 3.621438 4.680252 1.562395 9 H 3.806214 4.631974 4.312920 5.326782 2.216220 10 H 3.968534 4.913784 4.322844 5.391631 2.140905 11 C 1.533923 2.211119 2.615685 3.532002 3.073495 12 H 2.104618 2.316102 3.384294 4.151931 3.958188 13 H 2.154783 2.804058 3.075062 3.998744 3.348383 14 C 2.608945 3.542453 1.586216 2.302744 2.200000 15 H 3.269495 4.120487 2.155530 2.602227 2.952832 16 H 3.229866 4.066496 2.142467 2.582770 2.440634 6 7 8 9 10 6 H 0.000000 7 H 1.753646 0.000000 8 C 2.146242 2.114482 0.000000 9 H 2.313465 2.849517 1.070000 0.000000 10 H 2.836146 2.166054 1.070000 1.751728 0.000000 11 C 3.711028 3.817360 2.200000 2.652974 2.825061 12 H 4.436928 4.757077 2.909121 3.022553 3.526959 13 H 4.178334 3.828009 2.369507 3.032819 2.577837 14 C 2.838764 2.640765 3.186683 3.997524 3.756491 15 H 3.677950 3.053472 3.941946 4.858889 4.296234 16 H 2.675378 2.962097 3.680633 4.301516 4.374063 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.754384 0.000000 14 C 3.235754 4.209346 3.515669 0.000000 15 H 3.965056 4.976089 4.014044 1.070000 0.000000 16 H 3.918526 4.792325 4.383785 1.070000 1.756290 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.461005 0.788420 -0.113214 2 1 0 -2.338527 1.350684 -0.355525 3 6 0 -1.626423 -0.558053 -0.060209 4 1 0 -2.610734 -0.924657 -0.264251 5 6 0 1.576062 -0.875368 -0.193546 6 1 0 1.978815 -1.116337 -1.155119 7 1 0 2.143605 -1.359058 0.573812 8 6 0 1.784214 0.655289 0.040634 9 1 0 2.269824 1.147241 -0.776107 10 1 0 2.367690 0.765602 0.930739 11 6 0 -0.190800 1.622998 0.094097 12 1 0 -0.368026 2.567660 -0.376122 13 1 0 -0.001111 1.761115 1.138052 14 6 0 -0.461315 -1.599244 0.212780 15 1 0 -0.756642 -2.180436 1.061248 16 1 0 -0.409294 -2.216073 -0.659983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1161115 2.9962681 1.8306174 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2255698080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.495234305 A.U. after 14 cycles Convg = 0.6276D-08 -V/T = 2.0063 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.20183 -11.19866 -11.19626 -11.18952 -11.17291 Alpha occ. eigenvalues -- -11.17037 -1.05306 -0.99921 -0.94722 -0.86460 Alpha occ. eigenvalues -- -0.80741 -0.69585 -0.63343 -0.62169 -0.56949 Alpha occ. eigenvalues -- -0.55792 -0.52851 -0.51158 -0.50041 -0.47151 Alpha occ. eigenvalues -- -0.39688 -0.35070 -0.29741 Alpha virt. eigenvalues -- 0.12015 0.18324 0.23441 0.27090 0.29662 Alpha virt. eigenvalues -- 0.31085 0.32639 0.35001 0.35426 0.37856 Alpha virt. eigenvalues -- 0.39479 0.40000 0.40697 0.43198 0.43996 Alpha virt. eigenvalues -- 0.56720 0.62839 0.84940 0.86100 0.95247 Alpha virt. eigenvalues -- 0.99168 1.00813 1.01143 1.02930 1.08044 Alpha virt. eigenvalues -- 1.08971 1.09828 1.13755 1.14505 1.16146 Alpha virt. eigenvalues -- 1.19027 1.24243 1.29423 1.30453 1.34187 Alpha virt. eigenvalues -- 1.35495 1.37049 1.38555 1.39096 1.40171 Alpha virt. eigenvalues -- 1.42342 1.43724 1.44340 1.48815 1.70050 Alpha virt. eigenvalues -- 1.72686 1.83447 1.94632 2.08144 2.21299 Alpha virt. eigenvalues -- 2.63833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268889 0.399603 0.537664 -0.054307 -0.003158 -0.000002 2 H 0.399603 0.475142 -0.053362 -0.001748 0.000015 0.000001 3 C 0.537664 -0.053362 5.262381 0.398172 -0.007803 0.000035 4 H -0.054307 -0.001748 0.398172 0.468281 0.000581 -0.000003 5 C -0.003158 0.000015 -0.007803 0.000581 5.286661 0.372169 6 H -0.000002 0.000001 0.000035 -0.000003 0.372169 0.510297 7 H -0.000001 0.000000 0.000167 -0.000004 0.371495 -0.035245 8 C -0.005851 0.000461 -0.002444 -0.000013 0.250328 -0.053614 9 H 0.000044 -0.000005 0.000026 0.000001 -0.042381 -0.003043 10 H 0.000124 -0.000001 -0.000006 0.000000 -0.055619 0.004043 11 C 0.288001 -0.040402 -0.057170 0.001825 -0.015499 0.000848 12 H -0.060712 -0.001006 0.002603 -0.000045 0.000163 -0.000005 13 H -0.056922 0.001434 -0.001285 -0.000027 0.000460 -0.000009 14 C -0.066593 0.001984 0.301564 -0.032391 0.266460 -0.005498 15 H 0.000957 -0.000048 -0.059341 0.001385 -0.003713 0.000071 16 H 0.001749 -0.000053 -0.059125 -0.000863 -0.021181 -0.000171 7 8 9 10 11 12 1 C -0.000001 -0.005851 0.000044 0.000124 0.288001 -0.060712 2 H 0.000000 0.000461 -0.000005 -0.000001 -0.040402 -0.001006 3 C 0.000167 -0.002444 0.000026 -0.000006 -0.057170 0.002603 4 H -0.000004 -0.000013 0.000001 0.000000 0.001825 -0.000045 5 C 0.371495 0.250328 -0.042381 -0.055619 -0.015499 0.000163 6 H -0.035245 -0.053614 -0.003043 0.004043 0.000848 -0.000005 7 H 0.527585 -0.057154 0.002885 -0.004241 0.001070 -0.000004 8 C -0.057154 5.324787 0.373562 0.373542 0.251926 -0.004060 9 H 0.002885 0.373562 0.505014 -0.036479 -0.011847 0.000028 10 H -0.004241 0.373542 -0.036479 0.520100 -0.005796 0.000091 11 C 0.001070 0.251926 -0.011847 -0.005796 5.239043 0.376159 12 H -0.000004 -0.004060 0.000028 0.000091 0.376159 0.517336 13 H -0.000052 -0.024949 0.000514 -0.000501 0.378971 -0.032917 14 C -0.014060 -0.012156 0.000640 0.000781 -0.006765 0.000091 15 H 0.000002 -0.000028 -0.000001 0.000000 0.000116 -0.000003 16 H 0.000312 0.000633 -0.000027 -0.000010 0.000155 0.000000 13 14 15 16 1 C -0.056922 -0.066593 0.000957 0.001749 2 H 0.001434 0.001984 -0.000048 -0.000053 3 C -0.001285 0.301564 -0.059341 -0.059125 4 H -0.000027 -0.032391 0.001385 -0.000863 5 C 0.000460 0.266460 -0.003713 -0.021181 6 H -0.000009 -0.005498 0.000071 -0.000171 7 H -0.000052 -0.014060 0.000002 0.000312 8 C -0.024949 -0.012156 -0.000028 0.000633 9 H 0.000514 0.000640 -0.000001 -0.000027 10 H -0.000501 0.000781 0.000000 -0.000010 11 C 0.378971 -0.006765 0.000116 0.000155 12 H -0.032917 0.000091 -0.000003 0.000000 13 H 0.503189 0.000880 0.000033 -0.000031 14 C 0.000880 5.233685 0.373861 0.368585 15 H 0.000033 0.373861 0.506047 -0.035003 16 H -0.000031 0.368585 -0.035003 0.526532 Mulliken atomic charges: 1 1 C -0.249484 2 H 0.217987 3 C -0.262076 4 H 0.219158 5 C -0.398979 6 H 0.210125 7 H 0.207245 8 C -0.414970 9 H 0.211069 10 H 0.203972 11 C -0.400636 12 H 0.202279 13 H 0.231212 14 C -0.411067 15 H 0.215666 16 H 0.218499 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031497 3 C -0.042919 5 C 0.018391 8 C 0.000071 11 C 0.032855 14 C 0.023098 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 706.5492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5294 Y= -0.1418 Z= 0.0075 Tot= 0.5481 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3338 YY= -37.3031 ZZ= -40.3000 XY= -0.0344 XZ= 0.4022 YZ= -0.1322 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9785 YY= 0.0092 ZZ= -2.9877 XY= -0.0344 XZ= 0.4022 YZ= -0.1322 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3399 YYY= 1.4462 ZZZ= 0.9697 XYY= -4.8031 XXY= -0.9562 XXZ= -2.4215 XZZ= 4.6967 YZZ= -1.0841 YYZ= -0.3189 XYZ= 1.7273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -484.3745 YYYY= -384.1999 ZZZZ= -70.1225 XXXY= 0.8788 XXXZ= 7.8169 YYYX= -1.7450 YYYZ= -4.9947 ZZZX= -1.8194 ZZZY= 1.4502 XXYY= -145.5924 XXZZ= -96.9280 YYZZ= -73.8605 XXYZ= -2.1320 YYXZ= -0.1222 ZZXY= 1.1557 N-N= 2.122255698080D+02 E-N=-9.616258552507D+02 KE= 2.300571756493D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005576715 0.022128351 0.049016203 2 1 0.002572479 -0.001284217 -0.007783571 3 6 -0.001394581 0.054248853 -0.043839337 4 1 -0.001180890 -0.000462962 0.010378349 5 6 -0.041608082 -0.049044729 -0.026675581 6 1 0.009244361 -0.020311835 0.017479987 7 1 -0.004180060 -0.002419335 0.013910422 8 6 0.026478779 -0.074270249 0.007541765 9 1 0.006891075 -0.001136546 -0.001042812 10 1 -0.011863391 -0.014150571 -0.019258161 11 6 -0.032956423 0.034859805 0.042335335 12 1 0.011981740 0.021748148 -0.005127246 13 1 -0.007481129 -0.008275535 -0.008093383 14 6 0.065903843 0.018441497 -0.041222535 15 1 -0.017388616 0.025205693 -0.001534379 16 1 0.000557609 -0.005276369 0.013914944 ------------------------------------------------------------------- Cartesian Forces: Max 0.074270249 RMS 0.026356380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.088893755 RMS 0.017282908 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00254 0.00310 0.00939 0.00959 0.01369 Eigenvalues --- 0.02226 0.02770 0.02903 0.03534 0.04942 Eigenvalues --- 0.05254 0.05591 0.05904 0.07383 0.07686 Eigenvalues --- 0.08557 0.09074 0.09808 0.11257 0.12868 Eigenvalues --- 0.13218 0.15981 0.15997 0.21078 0.21416 Eigenvalues --- 0.21920 0.24530 0.26361 0.28699 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.52159 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D41 D43 D42 D38 D40 1 0.23866 0.23839 0.23670 0.23312 0.23284 D35 D37 D39 D36 D18 1 0.23173 0.23145 0.23115 0.22976 -0.19506 RFO step: Lambda0=2.548002318D-03 Lambda=-5.51689726D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.021 Iteration 1 RMS(Cart)= 0.03063034 RMS(Int)= 0.00048799 Iteration 2 RMS(Cart)= 0.00060539 RMS(Int)= 0.00012091 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012091 Iteration 1 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00554 0.00000 0.00027 0.00027 2.02228 R2 2.56555 -0.04462 0.00000 -0.00100 -0.00092 2.56463 R3 2.89869 -0.02500 0.00000 -0.00058 -0.00059 2.89810 R4 2.02201 0.00418 0.00000 0.00020 0.00020 2.02221 R5 2.99751 -0.04209 0.00000 -0.00253 -0.00242 2.99510 R6 2.02201 0.00589 0.00000 0.00029 0.00029 2.02229 R7 2.02201 0.00684 0.00000 0.00033 0.00033 2.02234 R8 2.95250 -0.01689 0.00000 -0.00218 -0.00226 2.95024 R9 4.15740 -0.08889 0.00000 0.00000 0.00000 4.15740 R10 2.02201 0.00548 0.00000 0.00027 0.00027 2.02227 R11 2.02201 0.00604 0.00000 0.00029 0.00029 2.02230 R12 4.15740 -0.08442 0.00000 0.00000 0.00000 4.15740 R13 2.02201 0.00677 0.00000 0.00033 0.00033 2.02234 R14 2.02201 0.00770 0.00000 0.00038 0.00038 2.02238 R15 2.02201 0.00736 0.00000 0.00036 0.00036 2.02237 R16 2.02201 0.00939 0.00000 0.00046 0.00046 2.02247 A1 2.01537 0.00453 0.00000 -0.00078 -0.00067 2.01471 A2 2.00845 -0.00756 0.00000 -0.00196 -0.00185 2.00661 A3 2.25910 0.00305 0.00000 0.00275 0.00252 2.26162 A4 2.03135 0.00401 0.00000 -0.00040 -0.00035 2.03100 A5 2.17515 0.01219 0.00000 0.00264 0.00254 2.17769 A6 2.07558 -0.01617 0.00000 -0.00233 -0.00228 2.07331 A7 1.92094 0.00242 0.00000 0.00134 0.00127 1.92221 A8 1.88092 0.01285 0.00000 0.00257 0.00272 1.88365 A9 2.02691 -0.01694 0.00000 -0.00222 -0.00210 2.02481 A10 1.83870 0.01045 0.00000 0.00276 0.00287 1.84157 A11 1.78238 -0.00721 0.00000 0.00078 0.00092 1.78330 A12 2.00209 0.00005 0.00000 -0.00461 -0.00506 1.99702 A13 1.97848 -0.00124 0.00000 0.00114 0.00127 1.97975 A14 1.87375 0.00765 0.00000 0.00165 0.00185 1.87560 A15 1.89122 0.00980 0.00000 -0.00255 -0.00316 1.88807 A16 1.91781 0.00465 0.00000 0.00129 0.00119 1.91900 A17 1.79645 -0.00448 0.00000 0.00102 0.00124 1.79768 A18 2.00862 -0.01729 0.00000 -0.00268 -0.00253 2.00609 A19 2.09530 -0.01567 0.00000 -0.00006 -0.00053 2.09477 A20 1.85855 0.02222 0.00000 0.00145 0.00165 1.86020 A21 1.92719 -0.00012 0.00000 0.00027 0.00030 1.92748 A22 2.12511 -0.01661 0.00000 -0.00278 -0.00259 2.12252 A23 1.49205 0.01360 0.00000 0.00160 0.00169 1.49374 A24 1.92214 -0.00396 0.00000 -0.00022 -0.00026 1.92188 A25 2.01802 -0.00857 0.00000 -0.00224 -0.00238 2.01564 A26 1.86531 0.02208 0.00000 0.00247 0.00253 1.86783 A27 1.84807 0.00338 0.00000 0.00113 0.00115 1.84922 A28 2.19048 -0.02280 0.00000 -0.00285 -0.00281 2.18768 A29 1.56481 0.00938 0.00000 0.00194 0.00198 1.56678 A30 1.92526 -0.00181 0.00000 0.00040 0.00038 1.92564 D1 0.00000 -0.00687 0.00000 -0.00122 -0.00121 -0.00121 D2 3.09038 -0.00651 0.00000 -0.00336 -0.00335 3.08702 D3 -3.11580 -0.00791 0.00000 -0.00134 -0.00131 -3.11711 D4 -0.02542 -0.00755 0.00000 -0.00348 -0.00345 -0.02888 D5 -2.84449 0.00531 0.00000 -0.03749 -0.03751 -2.88199 D6 -0.33732 -0.01292 0.00000 -0.04037 -0.04039 -0.37771 D7 1.74921 -0.00450 0.00000 -0.03961 -0.03955 1.70966 D8 0.27140 0.00649 0.00000 -0.03736 -0.03739 0.23401 D9 2.77857 -0.01174 0.00000 -0.04023 -0.04027 2.73830 D10 -1.41809 -0.00331 0.00000 -0.03948 -0.03943 -1.45752 D11 -0.36858 0.00397 0.00000 0.01414 0.01417 -0.35441 D12 2.16118 -0.01589 0.00000 0.00988 0.00988 2.17106 D13 -2.06934 -0.00571 0.00000 0.01208 0.01211 -2.05723 D14 2.72059 0.00490 0.00000 0.01201 0.01203 2.73262 D15 -1.03283 -0.01495 0.00000 0.00775 0.00774 -1.02508 D16 1.01983 -0.00477 0.00000 0.00995 0.00997 1.02980 D17 0.00128 -0.00884 0.00000 -0.05812 -0.05809 -0.05682 D18 -2.12003 -0.01926 0.00000 -0.06161 -0.06169 -2.18173 D19 1.98371 -0.00895 0.00000 -0.05781 -0.05783 1.92588 D20 2.05177 0.00534 0.00000 -0.05395 -0.05386 1.99791 D21 -0.06954 -0.00508 0.00000 -0.05745 -0.05746 -0.12700 D22 -2.24898 0.00523 0.00000 -0.05365 -0.05360 -2.30258 D23 -2.28585 0.00301 0.00000 -0.05354 -0.05345 -2.33931 D24 1.87602 -0.00741 0.00000 -0.05704 -0.05705 1.81897 D25 -0.30342 0.00290 0.00000 -0.05324 -0.05319 -0.35661 D26 -1.66874 -0.01026 0.00000 0.02882 0.02884 -1.63990 D27 2.21406 -0.00538 0.00000 0.03183 0.03189 2.24594 D28 0.20750 -0.00302 0.00000 0.03073 0.03077 0.23827 D29 2.52444 0.00065 0.00000 0.02780 0.02775 2.55219 D30 0.12405 0.00553 0.00000 0.03081 0.03080 0.15485 D31 -1.88250 0.00789 0.00000 0.02971 0.02968 -1.85282 D32 0.54552 -0.00745 0.00000 0.02606 0.02601 0.57153 D33 -1.85487 -0.00257 0.00000 0.02907 0.02906 -1.82581 D34 2.42176 -0.00020 0.00000 0.02797 0.02794 2.44970 D35 -0.02061 -0.00567 0.00000 0.06797 0.06793 0.04732 D36 -2.43011 0.00143 0.00000 0.06955 0.06956 -2.36054 D37 1.91703 0.00005 0.00000 0.06922 0.06920 1.98623 D38 2.07933 -0.00491 0.00000 0.06863 0.06858 2.14791 D39 -0.33016 0.00219 0.00000 0.07022 0.07021 -0.25995 D40 -2.26621 0.00081 0.00000 0.06989 0.06985 -2.19636 D41 -2.11782 -0.01135 0.00000 0.06948 0.06952 -2.04830 D42 1.75588 -0.00425 0.00000 0.07106 0.07115 1.82703 D43 -0.18017 -0.00563 0.00000 0.07073 0.07079 -0.10938 Item Value Threshold Converged? Maximum Force 0.041958 0.000450 NO RMS Force 0.011426 0.000300 NO Maximum Displacement 0.109237 0.001800 NO RMS Displacement 0.030650 0.001200 NO Predicted change in Energy=-9.698045D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196558 -1.457593 -0.740462 2 1 0 0.494001 -2.348409 -1.253475 3 6 0 -0.026507 -1.598536 0.590785 4 1 0 0.114413 -2.579261 0.995076 5 6 0 0.100497 1.604964 0.863497 6 1 0 1.045392 1.992147 1.183635 7 1 0 -0.695584 2.193332 1.270138 8 6 0 0.005992 1.787188 -0.684148 9 1 0 0.847699 2.296875 -1.104803 10 1 0 -0.891288 2.333212 -0.889035 11 6 0 0.114986 -0.202080 -1.617386 12 1 0 0.729802 -0.387088 -2.473568 13 1 0 -0.895470 -0.023672 -1.921481 14 6 0 -0.405447 -0.414697 1.574124 15 1 0 -1.319481 -0.689845 2.058007 16 1 0 0.390560 -0.358489 2.287309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070143 0.000000 3 C 1.357145 2.057798 0.000000 4 H 2.068086 2.292021 1.070108 0.000000 5 C 3.458492 4.501730 3.217595 4.186317 0.000000 6 H 4.040220 5.008389 3.793870 4.669053 1.070152 7 H 4.262357 5.330210 3.909917 4.848649 1.070177 8 C 3.250860 4.203028 3.617961 4.679469 1.561199 9 H 3.827893 4.661102 4.337452 5.359469 2.216136 10 H 3.946605 4.895857 4.289098 5.356651 2.141344 11 C 1.533611 2.209708 2.616511 3.532131 3.069267 12 H 2.105703 2.321854 3.380809 4.149195 3.937042 13 H 2.154869 2.789492 3.089786 4.007145 3.376464 14 C 2.609090 3.541690 1.584938 2.300194 2.200000 15 H 3.274025 4.123768 2.156442 2.599187 2.951159 16 H 3.226928 4.062958 2.142395 2.584174 2.442647 6 7 8 9 10 6 H 0.000000 7 H 1.754695 0.000000 8 C 2.147317 2.115749 0.000000 9 H 2.317086 2.834217 1.070142 0.000000 10 H 2.857099 2.172531 1.070156 1.752699 0.000000 11 C 3.677772 3.838335 2.200000 2.654127 2.823259 12 H 4.374413 4.765042 2.907473 3.015141 3.541005 13 H 4.179978 3.891207 2.371253 3.015053 2.573104 14 C 2.837308 2.641667 3.180782 4.012437 3.722123 15 H 3.681064 3.053309 3.925810 4.860096 4.243498 16 H 2.678132 2.954003 3.685292 4.332015 4.356323 11 12 13 14 15 11 C 0.000000 12 H 1.070175 0.000000 13 H 1.070199 1.754532 0.000000 14 C 3.240647 4.203970 3.551377 0.000000 15 H 3.975440 4.982609 4.057080 1.070190 0.000000 16 H 3.917530 4.773033 4.413603 1.070243 1.756877 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459212 0.788782 -0.109541 2 1 0 -2.339868 1.350609 -0.341924 3 6 0 -1.625672 -0.556686 -0.047507 4 1 0 -2.613824 -0.922437 -0.234357 5 6 0 1.572138 -0.873063 -0.211310 6 1 0 1.953835 -1.084876 -1.188381 7 1 0 2.152068 -1.383353 0.529341 8 6 0 1.783767 0.648332 0.067818 9 1 0 2.301993 1.157126 -0.718168 10 1 0 2.332946 0.733713 0.982338 11 6 0 -0.187268 1.625562 0.074636 12 1 0 -0.355472 2.552659 -0.432782 13 1 0 -0.003829 1.802834 1.113987 14 6 0 -0.461071 -1.600704 0.208926 15 1 0 -0.746058 -2.185391 1.058767 16 1 0 -0.417891 -2.214218 -0.666948 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1130941 3.0016551 1.8326800 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2751435845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.496377873 A.U. after 12 cycles Convg = 0.5175D-08 -V/T = 2.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006181406 0.021829749 0.048763969 2 1 0.002441911 -0.001360355 -0.007814812 3 6 -0.000192084 0.053807233 -0.043173079 4 1 -0.001307626 -0.000503043 0.010194753 5 6 -0.042152425 -0.048428336 -0.025530538 6 1 0.009102329 -0.020442548 0.016880486 7 1 -0.003787819 -0.002284633 0.013903075 8 6 0.027546724 -0.074379748 0.007857022 9 1 0.006884598 -0.000955683 -0.001250473 10 1 -0.011582942 -0.014606379 -0.018830298 11 6 -0.034544409 0.035593694 0.041461107 12 1 0.011949081 0.021619182 -0.004486705 13 1 -0.007046566 -0.008494396 -0.008476511 14 6 0.065168622 0.018667569 -0.041614564 15 1 -0.016776200 0.025087119 -0.001528474 16 1 0.000478212 -0.005149425 0.013645042 ------------------------------------------------------------------- Cartesian Forces: Max 0.074379748 RMS 0.026283897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.089045422 RMS 0.017225568 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.00151 0.00317 0.00942 0.00960 0.01370 Eigenvalues --- 0.02239 0.02790 0.02921 0.03580 0.04945 Eigenvalues --- 0.05264 0.05585 0.05908 0.07360 0.07659 Eigenvalues --- 0.08508 0.09047 0.09786 0.11213 0.12832 Eigenvalues --- 0.13201 0.15980 0.15996 0.20980 0.21319 Eigenvalues --- 0.21937 0.24539 0.26333 0.28700 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.52126 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D35 D41 D38 D37 D36 1 0.25737 0.24585 0.24537 0.24340 0.23752 D43 D40 D42 D39 D19 1 0.23187 0.23140 0.22600 0.22552 -0.18656 RFO step: Lambda0=1.639540306D-04 Lambda=-5.42858682D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.03327954 RMS(Int)= 0.00105525 Iteration 2 RMS(Cart)= 0.00091635 RMS(Int)= 0.00056975 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00056975 Iteration 1 RMS(Cart)= 0.00001069 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02228 0.00556 0.00000 0.00603 0.00603 2.02831 R2 2.56463 -0.04436 0.00000 -0.03271 -0.03264 2.53200 R3 2.89810 -0.02479 0.00000 -0.03247 -0.03231 2.86580 R4 2.02221 0.00414 0.00000 0.00442 0.00442 2.02663 R5 2.99510 -0.04161 0.00000 -0.05866 -0.05871 2.93639 R6 2.02229 0.00569 0.00000 0.00587 0.00587 2.02816 R7 2.02234 0.00684 0.00000 0.00741 0.00741 2.02975 R8 2.95024 -0.01713 0.00000 -0.02622 -0.02645 2.92379 R9 4.15740 -0.08905 0.00000 0.00000 0.00000 4.15740 R10 2.02227 0.00545 0.00000 0.00585 0.00585 2.02813 R11 2.02230 0.00586 0.00000 0.00609 0.00609 2.02840 R12 4.15740 -0.08452 0.00000 0.00000 0.00000 4.15740 R13 2.02234 0.00672 0.00000 0.00718 0.00718 2.02952 R14 2.02238 0.00765 0.00000 0.00819 0.00819 2.03058 R15 2.02237 0.00719 0.00000 0.00752 0.00752 2.02989 R16 2.02247 0.00918 0.00000 0.00962 0.00962 2.03209 A1 2.01471 0.00468 0.00000 0.00887 0.00866 2.02336 A2 2.00661 -0.00743 0.00000 -0.01758 -0.01778 1.98883 A3 2.26162 0.00277 0.00000 0.00887 0.00925 2.27087 A4 2.03100 0.00397 0.00000 0.00613 0.00607 2.03706 A5 2.17769 0.01198 0.00000 0.02877 0.02895 2.20663 A6 2.07331 -0.01591 0.00000 -0.03484 -0.03496 2.03835 A7 1.92221 0.00230 0.00000 0.00917 0.00715 1.92936 A8 1.88365 0.01260 0.00000 0.04191 0.04098 1.92463 A9 2.02481 -0.01626 0.00000 -0.05949 -0.05903 1.96578 A10 1.84157 0.01051 0.00000 0.03399 0.03386 1.87542 A11 1.78330 -0.00731 0.00000 -0.01196 -0.01221 1.77109 A12 1.99702 -0.00035 0.00000 -0.00738 -0.00738 1.98965 A13 1.97975 -0.00128 0.00000 -0.00129 -0.00103 1.97872 A14 1.87560 0.00733 0.00000 0.03421 0.03423 1.90983 A15 1.88807 0.01027 0.00000 0.01448 0.01436 1.90243 A16 1.91900 0.00474 0.00000 0.01346 0.01257 1.93157 A17 1.79768 -0.00500 0.00000 -0.00439 -0.00476 1.79293 A18 2.00609 -0.01696 0.00000 -0.06007 -0.05981 1.94629 A19 2.09477 -0.01543 0.00000 -0.02680 -0.02719 2.06758 A20 1.86020 0.02184 0.00000 0.04245 0.04063 1.90083 A21 1.92748 -0.00019 0.00000 0.00361 0.00404 1.93153 A22 2.12252 -0.01640 0.00000 -0.05430 -0.05417 2.06835 A23 1.49374 0.01359 0.00000 0.04353 0.04399 1.53773 A24 1.92188 -0.00393 0.00000 -0.00158 -0.00097 1.92092 A25 2.01564 -0.00815 0.00000 -0.01329 -0.01380 2.00184 A26 1.86783 0.02146 0.00000 0.04592 0.04428 1.91212 A27 1.84922 0.00348 0.00000 0.01454 0.01457 1.86379 A28 2.18768 -0.02254 0.00000 -0.06887 -0.06840 2.11928 A29 1.56678 0.00915 0.00000 0.03256 0.03281 1.59959 A30 1.92564 -0.00173 0.00000 0.00064 0.00069 1.92632 D1 -0.00121 -0.00688 0.00000 -0.01838 -0.01886 -0.02007 D2 3.08702 -0.00650 0.00000 -0.01818 -0.01866 3.06837 D3 -3.11711 -0.00789 0.00000 -0.02604 -0.02662 3.13946 D4 -0.02888 -0.00751 0.00000 -0.02584 -0.02642 -0.05529 D5 -2.88199 0.00514 0.00000 0.00096 0.00105 -2.88094 D6 -0.37771 -0.01291 0.00000 -0.06873 -0.06977 -0.44747 D7 1.70966 -0.00469 0.00000 -0.04326 -0.04329 1.66637 D8 0.23401 0.00629 0.00000 0.00891 0.00900 0.24300 D9 2.73830 -0.01176 0.00000 -0.06079 -0.06182 2.67648 D10 -1.45752 -0.00355 0.00000 -0.03531 -0.03534 -1.49286 D11 -0.35441 0.00389 0.00000 0.02529 0.02538 -0.32903 D12 2.17106 -0.01580 0.00000 -0.04559 -0.04673 2.12434 D13 -2.05723 -0.00568 0.00000 -0.01542 -0.01528 -2.07252 D14 2.73262 0.00486 0.00000 0.02670 0.02674 2.75937 D15 -1.02508 -0.01482 0.00000 -0.04418 -0.04536 -1.07045 D16 1.02980 -0.00471 0.00000 -0.01401 -0.01392 1.01588 D17 -0.05682 -0.00883 0.00000 -0.05411 -0.05465 -0.11147 D18 -2.18173 -0.01916 0.00000 -0.09438 -0.09512 -2.27685 D19 1.92588 -0.00930 0.00000 -0.05124 -0.05214 1.87374 D20 1.99791 0.00530 0.00000 -0.00585 -0.00537 1.99254 D21 -0.12700 -0.00503 0.00000 -0.04612 -0.04584 -0.17284 D22 -2.30258 0.00483 0.00000 -0.00299 -0.00286 -2.30544 D23 -2.33931 0.00265 0.00000 -0.00339 -0.00339 -2.34270 D24 1.81897 -0.00767 0.00000 -0.04366 -0.04387 1.77510 D25 -0.35661 0.00218 0.00000 -0.00052 -0.00089 -0.35749 D26 -1.63990 -0.01028 0.00000 -0.01662 -0.01625 -1.65615 D27 2.24594 -0.00545 0.00000 0.01764 0.01687 2.26281 D28 0.23827 -0.00303 0.00000 0.01391 0.01402 0.25230 D29 2.55219 0.00049 0.00000 0.01172 0.01181 2.56400 D30 0.15485 0.00533 0.00000 0.04598 0.04493 0.19977 D31 -1.85282 0.00774 0.00000 0.04225 0.04208 -1.81074 D32 0.57153 -0.00746 0.00000 -0.01818 -0.01773 0.55380 D33 -1.82581 -0.00262 0.00000 0.01609 0.01539 -1.81042 D34 2.44970 -0.00021 0.00000 0.01236 0.01254 2.46225 D35 0.04732 -0.00554 0.00000 0.00707 0.00727 0.05458 D36 -2.36054 0.00148 0.00000 0.05041 0.04921 -2.31133 D37 1.98623 0.00009 0.00000 0.03318 0.03303 2.01927 D38 2.14791 -0.00486 0.00000 0.00998 0.01023 2.15814 D39 -0.25995 0.00215 0.00000 0.05333 0.05218 -0.20777 D40 -2.19636 0.00076 0.00000 0.03610 0.03599 -2.16037 D41 -2.04830 -0.01138 0.00000 -0.00827 -0.00755 -2.05585 D42 1.82703 -0.00436 0.00000 0.03507 0.03440 1.86143 D43 -0.10938 -0.00575 0.00000 0.01784 0.01822 -0.09117 Item Value Threshold Converged? Maximum Force 0.041607 0.000450 NO RMS Force 0.011307 0.000300 NO Maximum Displacement 0.114061 0.001800 NO RMS Displacement 0.033315 0.001200 NO Predicted change in Energy=-2.079887D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191639 -1.433712 -0.733266 2 1 0 0.492918 -2.326389 -1.247469 3 6 0 -0.030154 -1.561678 0.581913 4 1 0 0.093461 -2.542129 0.998540 5 6 0 0.106252 1.603126 0.858597 6 1 0 1.065296 1.941259 1.201789 7 1 0 -0.679794 2.183812 1.304270 8 6 0 -0.004400 1.772254 -0.675348 9 1 0 0.831361 2.287979 -1.108213 10 1 0 -0.923437 2.272854 -0.913920 11 6 0 0.104702 -0.209598 -1.624220 12 1 0 0.763824 -0.341270 -2.461863 13 1 0 -0.902615 -0.061210 -1.967611 14 6 0 -0.384033 -0.418878 1.573525 15 1 0 -1.323747 -0.632639 2.047956 16 1 0 0.404849 -0.385733 2.303534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073334 0.000000 3 C 1.339875 2.050617 0.000000 4 H 2.058489 2.291433 1.072447 0.000000 5 C 3.429825 4.475054 3.179802 4.147636 0.000000 6 H 3.987248 4.953716 3.722207 4.592008 1.073257 7 H 4.242338 5.313054 3.869435 4.798532 1.074099 8 C 3.212476 4.168156 3.563210 4.628755 1.547202 9 H 3.794841 4.628858 4.291689 5.320982 2.205255 10 H 3.874876 4.823936 4.211782 5.279739 2.156527 11 C 1.516514 2.184824 2.591010 3.509942 3.074142 12 H 2.123411 2.342828 3.374074 4.155425 3.903656 13 H 2.145871 2.756294 3.084261 3.993141 3.431512 14 C 2.585067 3.516482 1.553871 2.250955 2.200000 15 H 3.267004 4.126608 2.164666 2.599213 2.908284 16 H 3.219607 4.047657 2.129801 2.539688 2.476401 6 7 8 9 10 6 H 0.000000 7 H 1.764843 0.000000 8 C 2.167131 2.131765 0.000000 9 H 2.347563 2.848599 1.073239 0.000000 10 H 2.922540 2.233306 1.073381 1.765586 0.000000 11 C 3.679029 3.862629 2.200000 2.651827 2.779238 12 H 4.327028 4.758553 2.872071 2.958019 3.475144 13 H 4.234106 3.974290 2.416262 3.043669 2.560967 14 C 2.794457 2.633243 3.162690 3.999497 3.704559 15 H 3.612268 2.983310 3.865303 4.809980 4.168314 16 H 2.657992 2.962691 3.701098 4.355533 4.380004 11 12 13 14 15 11 C 0.000000 12 H 1.073976 0.000000 13 H 1.074534 1.760607 0.000000 14 C 3.241640 4.196183 3.596734 0.000000 15 H 3.962867 4.978084 4.077826 1.074171 0.000000 16 H 3.943141 4.779105 4.478555 1.075335 1.764746 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444848 0.768301 -0.112384 2 1 0 -2.331529 1.323182 -0.353112 3 6 0 -1.587938 -0.561896 -0.039133 4 1 0 -2.573100 -0.950823 -0.207464 5 6 0 1.573490 -0.857711 -0.209441 6 1 0 1.907750 -1.095167 -1.201291 7 1 0 2.148942 -1.395229 0.521050 8 6 0 1.760222 0.652153 0.072115 9 1 0 2.280967 1.169984 -0.710521 10 1 0 2.263442 0.780550 1.011492 11 6 0 -0.210586 1.629863 0.072335 12 1 0 -0.332562 2.537510 -0.488667 13 1 0 -0.058358 1.856548 1.111596 14 6 0 -0.456642 -1.599900 0.200096 15 1 0 -0.675929 -2.174126 1.081016 16 1 0 -0.431811 -2.237286 -0.665622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1136235 3.0690442 1.8591651 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.4499918100 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.517827505 A.U. after 13 cycles Convg = 0.6644D-08 -V/T = 2.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002047207 0.015844980 0.027269006 2 1 0.001136912 -0.001185027 -0.004940345 3 6 -0.001968055 0.039351469 -0.023540646 4 1 0.000212055 -0.000374556 0.007154891 5 6 -0.039306498 -0.053130798 -0.013518367 6 1 0.005269574 -0.017565396 0.011026442 7 1 -0.001339698 -0.002526209 0.009955743 8 6 0.023844671 -0.073459915 -0.000237594 9 1 0.003999844 -0.001293403 -0.001309175 10 1 -0.006792327 -0.012973825 -0.013496315 11 6 -0.030691964 0.046622362 0.038500279 12 1 0.008592769 0.017462252 -0.000430002 13 1 -0.003533311 -0.006421013 -0.006572123 14 6 0.055746685 0.032325666 -0.036408819 15 1 -0.011106758 0.021506218 -0.003632519 16 1 -0.002016692 -0.004182807 0.010179544 ------------------------------------------------------------------- Cartesian Forces: Max 0.073459915 RMS 0.023254468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.088690861 RMS 0.015473740 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- 0.00220 0.00532 0.00954 0.01015 0.01371 Eigenvalues --- 0.02413 0.02976 0.03041 0.03569 0.04946 Eigenvalues --- 0.05240 0.05689 0.05982 0.07425 0.07588 Eigenvalues --- 0.08310 0.08896 0.09447 0.10905 0.12273 Eigenvalues --- 0.12801 0.15969 0.16023 0.21051 0.21287 Eigenvalues --- 0.21965 0.24112 0.26213 0.28616 0.37218 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37291 0.52212 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D38 D8 D35 D40 D10 1 0.21285 -0.20941 0.20783 0.20488 -0.20363 D5 D41 D12 D37 D7 1 -0.20216 0.20000 0.19994 0.19986 -0.19638 RFO step: Lambda0=3.353737821D-03 Lambda=-4.12503899D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.166 Iteration 1 RMS(Cart)= 0.03481034 RMS(Int)= 0.00071377 Iteration 2 RMS(Cart)= 0.00083814 RMS(Int)= 0.00015265 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00015265 Iteration 1 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02831 0.00367 0.00000 0.00211 0.00211 2.03041 R2 2.53200 -0.02597 0.00000 -0.00531 -0.00535 2.52665 R3 2.86580 -0.01773 0.00000 -0.01255 -0.01255 2.85325 R4 2.02663 0.00315 0.00000 0.00229 0.00229 2.02893 R5 2.93639 -0.03129 0.00000 -0.02549 -0.02554 2.91085 R6 2.02816 0.00270 0.00000 -0.00026 -0.00026 2.02791 R7 2.02975 0.00375 0.00000 0.00106 0.00106 2.03081 R8 2.92379 -0.01630 0.00000 -0.02508 -0.02503 2.89875 R9 4.15740 -0.08869 0.00000 0.00000 0.00000 4.15740 R10 2.02813 0.00302 0.00000 0.00086 0.00086 2.02899 R11 2.02840 0.00276 0.00000 -0.00025 -0.00025 2.02815 R12 4.15740 -0.08522 0.00000 0.00000 0.00000 4.15740 R13 2.02952 0.00347 0.00000 0.00053 0.00053 2.03005 R14 2.03058 0.00453 0.00000 0.00175 0.00175 2.03233 R15 2.02989 0.00383 0.00000 0.00062 0.00062 2.03051 R16 2.03209 0.00530 0.00000 0.00162 0.00162 2.03371 A1 2.02336 0.00378 0.00000 0.00011 0.00030 2.02366 A2 1.98883 -0.00352 0.00000 -0.00412 -0.00394 1.98489 A3 2.27087 -0.00025 0.00000 0.00402 0.00365 2.27453 A4 2.03706 0.00322 0.00000 -0.00280 -0.00259 2.03447 A5 2.20663 0.00705 0.00000 0.01656 0.01610 2.22273 A6 2.03835 -0.01025 0.00000 -0.01418 -0.01396 2.02439 A7 1.92936 0.00138 0.00000 0.00309 0.00280 1.93217 A8 1.92463 0.00805 0.00000 0.01405 0.01419 1.93882 A9 1.96578 -0.01275 0.00000 -0.01994 -0.01979 1.94599 A10 1.87542 0.00752 0.00000 0.00868 0.00867 1.88410 A11 1.77109 -0.00629 0.00000 -0.00568 -0.00557 1.76552 A12 1.98965 0.00198 0.00000 -0.00030 -0.00073 1.98892 A13 1.97872 -0.00024 0.00000 0.00325 0.00338 1.98210 A14 1.90983 0.00436 0.00000 0.01003 0.01010 1.91993 A15 1.90243 0.01017 0.00000 0.01085 0.01063 1.91306 A16 1.93157 0.00351 0.00000 0.00255 0.00233 1.93390 A17 1.79293 -0.00539 0.00000 -0.00555 -0.00554 1.78739 A18 1.94629 -0.01338 0.00000 -0.02292 -0.02289 1.92340 A19 2.06758 -0.01189 0.00000 -0.00951 -0.00994 2.05764 A20 1.90083 0.01529 0.00000 0.01843 0.01832 1.91915 A21 1.93153 0.00115 0.00000 0.00239 0.00250 1.93403 A22 2.06835 -0.01254 0.00000 -0.02266 -0.02246 2.04589 A23 1.53773 0.01037 0.00000 0.01512 0.01527 1.55300 A24 1.92092 -0.00255 0.00000 -0.00315 -0.00314 1.91778 A25 2.00184 -0.00613 0.00000 0.00136 0.00088 2.00272 A26 1.91212 0.01595 0.00000 0.02253 0.02268 1.93480 A27 1.86379 0.00323 0.00000 0.00496 0.00489 1.86868 A28 2.11928 -0.01819 0.00000 -0.03364 -0.03352 2.08576 A29 1.59959 0.00750 0.00000 0.01044 0.01063 1.61022 A30 1.92632 -0.00143 0.00000 -0.00441 -0.00458 1.92174 D1 -0.02007 -0.00537 0.00000 0.00096 0.00104 -0.01902 D2 3.06837 -0.00541 0.00000 -0.00927 -0.00930 3.05906 D3 3.13946 -0.00612 0.00000 -0.00004 0.00016 3.13961 D4 -0.05529 -0.00616 0.00000 -0.01027 -0.01019 -0.06549 D5 -2.88094 0.00401 0.00000 -0.05111 -0.05102 -2.93196 D6 -0.44747 -0.01130 0.00000 -0.07622 -0.07635 -0.52383 D7 1.66637 -0.00385 0.00000 -0.06669 -0.06659 1.59978 D8 0.24300 0.00480 0.00000 -0.05009 -0.05011 0.19289 D9 2.67648 -0.01050 0.00000 -0.07520 -0.07545 2.60103 D10 -1.49286 -0.00305 0.00000 -0.06568 -0.06569 -1.55855 D11 -0.32903 0.00347 0.00000 0.05882 0.05908 -0.26995 D12 2.12434 -0.01349 0.00000 0.03360 0.03359 2.15793 D13 -2.07252 -0.00458 0.00000 0.04354 0.04374 -2.02877 D14 2.75937 0.00379 0.00000 0.04889 0.04908 2.80845 D15 -1.07045 -0.01317 0.00000 0.02366 0.02360 -1.04685 D16 1.01588 -0.00426 0.00000 0.03361 0.03375 1.04963 D17 -0.11147 -0.00719 0.00000 -0.02173 -0.02179 -0.13326 D18 -2.27685 -0.01491 0.00000 -0.03502 -0.03512 -2.31197 D19 1.87374 -0.00760 0.00000 -0.01994 -0.01999 1.85375 D20 1.99254 0.00379 0.00000 -0.00446 -0.00436 1.98819 D21 -0.17284 -0.00393 0.00000 -0.01774 -0.01769 -0.19053 D22 -2.30544 0.00338 0.00000 -0.00267 -0.00255 -2.30799 D23 -2.34270 0.00174 0.00000 -0.00625 -0.00623 -2.34893 D24 1.77510 -0.00598 0.00000 -0.01953 -0.01956 1.75554 D25 -0.35749 0.00133 0.00000 -0.00445 -0.00443 -0.36192 D26 -1.65615 -0.00774 0.00000 -0.04883 -0.04876 -1.70491 D27 2.26281 -0.00396 0.00000 -0.04675 -0.04666 2.21615 D28 0.25230 -0.00158 0.00000 -0.03784 -0.03778 0.21451 D29 2.56400 0.00009 0.00000 -0.04010 -0.04014 2.52386 D30 0.19977 0.00387 0.00000 -0.03802 -0.03804 0.16174 D31 -1.81074 0.00625 0.00000 -0.02911 -0.02916 -1.83990 D32 0.55380 -0.00592 0.00000 -0.04685 -0.04677 0.50703 D33 -1.81042 -0.00214 0.00000 -0.04477 -0.04466 -1.85509 D34 2.46225 0.00024 0.00000 -0.03586 -0.03579 2.42646 D35 0.05458 -0.00554 0.00000 0.04959 0.04949 0.10407 D36 -2.31133 0.00018 0.00000 0.06009 0.05990 -2.25143 D37 2.01927 -0.00052 0.00000 0.05921 0.05911 2.07838 D38 2.15814 -0.00396 0.00000 0.05544 0.05537 2.21351 D39 -0.20777 0.00176 0.00000 0.06594 0.06578 -0.14199 D40 -2.16037 0.00106 0.00000 0.06505 0.06500 -2.09537 D41 -2.05585 -0.00922 0.00000 0.04445 0.04454 -2.01130 D42 1.86143 -0.00351 0.00000 0.05495 0.05495 1.91638 D43 -0.09117 -0.00421 0.00000 0.05406 0.05417 -0.03699 Item Value Threshold Converged? Maximum Force 0.029363 0.000450 NO RMS Force 0.008279 0.000300 NO Maximum Displacement 0.125655 0.001800 NO RMS Displacement 0.034777 0.001200 NO Predicted change in Energy=-5.838397D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171364 -1.428538 -0.735349 2 1 0 0.443643 -2.331300 -1.250443 3 6 0 -0.053622 -1.548983 0.577115 4 1 0 0.039915 -2.534882 0.991846 5 6 0 0.099991 1.605245 0.854872 6 1 0 1.056944 1.941687 1.205068 7 1 0 -0.691726 2.172543 1.309016 8 6 0 -0.017712 1.763217 -0.666379 9 1 0 0.804462 2.294341 -1.107690 10 1 0 -0.951200 2.230366 -0.915848 11 6 0 0.124564 -0.210899 -1.626913 12 1 0 0.830318 -0.316971 -2.429837 13 1 0 -0.863889 -0.066889 -2.025459 14 6 0 -0.357440 -0.420584 1.580664 15 1 0 -1.284826 -0.602721 2.091870 16 1 0 0.455338 -0.397584 2.285681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074448 0.000000 3 C 1.337044 2.049210 0.000000 4 H 2.055354 2.287422 1.073661 0.000000 5 C 3.426037 4.477369 3.170158 4.142828 0.000000 6 H 3.988469 4.966295 3.716512 4.595594 1.073122 7 H 4.229909 5.303253 3.846116 4.774489 1.074658 8 C 3.198094 4.161616 3.538112 4.607243 1.533954 9 H 3.794638 4.641888 4.283225 5.321088 2.196083 10 H 3.831489 4.781877 4.161498 5.227734 2.152029 11 C 1.509874 2.177072 2.584561 3.502279 3.075425 12 H 2.130983 2.366012 3.367635 4.153526 3.875255 13 H 2.142480 2.727243 3.102665 4.001498 3.467190 14 C 2.580604 3.508238 1.540357 2.230438 2.200000 15 H 3.285670 4.140851 2.169276 2.588096 2.884961 16 H 3.204705 4.030331 2.122253 2.532712 2.486928 6 7 8 9 10 6 H 0.000000 7 H 1.766903 0.000000 8 C 2.165422 2.126976 0.000000 9 H 2.353075 2.844974 1.073693 0.000000 10 H 2.935007 2.240689 1.073249 1.767271 0.000000 11 C 3.677373 3.868695 2.200000 2.647278 2.760916 12 H 4.285490 4.742712 2.855892 2.927062 3.457586 13 H 4.261488 4.020376 2.431543 3.033332 2.552693 14 C 2.778827 2.628659 3.151762 3.993505 3.689533 15 H 3.569919 2.943929 3.848530 4.795339 4.145366 16 H 2.646100 2.979125 3.688835 4.345494 4.374273 11 12 13 14 15 11 C 0.000000 12 H 1.074257 0.000000 13 H 1.075462 1.759659 0.000000 14 C 3.250360 4.183972 3.658649 0.000000 15 H 3.996154 5.000132 4.173333 1.074501 0.000000 16 H 3.930986 4.731091 4.520581 1.076191 1.762900 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.446244 0.757161 -0.098188 2 1 0 -2.346832 1.302407 -0.312863 3 6 0 -1.571620 -0.571648 -0.019222 4 1 0 -2.558862 -0.969945 -0.158720 5 6 0 1.581797 -0.842335 -0.199760 6 1 0 1.918205 -1.086240 -1.189169 7 1 0 2.146482 -1.382981 0.537615 8 6 0 1.745005 0.656112 0.084905 9 1 0 2.278727 1.183338 -0.683204 10 1 0 2.211855 0.799547 1.040594 11 6 0 -0.225516 1.633687 0.047573 12 1 0 -0.327853 2.509834 -0.565550 13 1 0 -0.081345 1.920421 1.074031 14 6 0 -0.447166 -1.606673 0.173199 15 1 0 -0.632283 -2.216233 1.038485 16 1 0 -0.425635 -2.217970 -0.712261 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1140125 3.0970348 1.8654623 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9391717569 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.523734438 A.U. after 13 cycles Convg = 0.2714D-08 -V/T = 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001283388 0.013273051 0.024176576 2 1 0.000635435 -0.001084013 -0.004197564 3 6 -0.000801611 0.032933223 -0.020668234 4 1 0.000104138 -0.000360533 0.005991836 5 6 -0.037528289 -0.055865842 -0.005700602 6 1 0.005039849 -0.016027562 0.009774975 7 1 -0.000728050 -0.002234683 0.009457407 8 6 0.023343817 -0.073523850 -0.006749622 9 1 0.003554021 -0.001174446 -0.001434415 10 1 -0.005874183 -0.012013825 -0.012276852 11 6 -0.031116446 0.051764151 0.037030875 12 1 0.008324856 0.015457722 0.000896883 13 1 -0.002777534 -0.006003355 -0.006224841 14 6 0.050672341 0.039447656 -0.035314625 15 1 -0.009947795 0.019115275 -0.004075999 16 1 -0.001617160 -0.003702969 0.009314201 ------------------------------------------------------------------- Cartesian Forces: Max 0.073523850 RMS 0.022854655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.088592069 RMS 0.014949581 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.00177 0.00661 0.00957 0.01017 0.01387 Eigenvalues --- 0.02452 0.02934 0.03120 0.03568 0.04909 Eigenvalues --- 0.05214 0.05706 0.05999 0.07520 0.07633 Eigenvalues --- 0.08297 0.08878 0.09431 0.10866 0.12277 Eigenvalues --- 0.12731 0.15968 0.16031 0.21131 0.21435 Eigenvalues --- 0.21995 0.24247 0.26241 0.28648 0.37219 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37273 0.52199 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D10 D7 D14 D8 1 0.21260 -0.20876 -0.20813 0.20811 -0.20639 D5 D16 D9 D12 D6 1 -0.20575 0.20308 -0.19967 0.19933 -0.19903 RFO step: Lambda0=1.706877790D-03 Lambda=-3.40901850D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.328 Iteration 1 RMS(Cart)= 0.03443821 RMS(Int)= 0.00086119 Iteration 2 RMS(Cart)= 0.00089130 RMS(Int)= 0.00030621 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00030621 Iteration 1 RMS(Cart)= 0.00001787 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03041 0.00308 0.00000 0.00303 0.00303 2.03344 R2 2.52665 -0.02300 0.00000 -0.01149 -0.01149 2.51516 R3 2.85325 -0.01475 0.00000 -0.01681 -0.01670 2.83655 R4 2.02893 0.00265 0.00000 0.00321 0.00321 2.03213 R5 2.91085 -0.02607 0.00000 -0.03358 -0.03367 2.87718 R6 2.02791 0.00266 0.00000 0.00171 0.00171 2.02961 R7 2.03081 0.00335 0.00000 0.00260 0.00260 2.03340 R8 2.89875 -0.01148 0.00000 -0.02192 -0.02197 2.87678 R9 4.15740 -0.08859 0.00000 0.00000 0.00000 4.15740 R10 2.02899 0.00273 0.00000 0.00221 0.00221 2.03120 R11 2.02815 0.00273 0.00000 0.00178 0.00178 2.02992 R12 4.15740 -0.08549 0.00000 0.00000 0.00000 4.15740 R13 2.03005 0.00327 0.00000 0.00252 0.00252 2.03257 R14 2.03233 0.00406 0.00000 0.00371 0.00371 2.03604 R15 2.03051 0.00341 0.00000 0.00219 0.00219 2.03270 R16 2.03371 0.00480 0.00000 0.00414 0.00414 2.03784 A1 2.02366 0.00347 0.00000 0.00144 0.00146 2.02512 A2 1.98489 -0.00263 0.00000 -0.00579 -0.00577 1.97912 A3 2.27453 -0.00083 0.00000 0.00443 0.00437 2.27889 A4 2.03447 0.00309 0.00000 -0.00153 -0.00137 2.03310 A5 2.22273 0.00529 0.00000 0.02161 0.02129 2.24402 A6 2.02439 -0.00837 0.00000 -0.01994 -0.01978 2.00461 A7 1.93217 0.00086 0.00000 0.00336 0.00240 1.93456 A8 1.93882 0.00703 0.00000 0.02282 0.02259 1.96141 A9 1.94599 -0.01140 0.00000 -0.04200 -0.04166 1.90433 A10 1.88410 0.00711 0.00000 0.02573 0.02561 1.90971 A11 1.76552 -0.00585 0.00000 -0.00744 -0.00739 1.75814 A12 1.98892 0.00177 0.00000 -0.00261 -0.00312 1.98581 A13 1.98210 -0.00009 0.00000 0.00421 0.00443 1.98653 A14 1.91993 0.00382 0.00000 0.02185 0.02189 1.94182 A15 1.91306 0.00994 0.00000 0.01769 0.01761 1.93066 A16 1.93390 0.00306 0.00000 0.00545 0.00477 1.93867 A17 1.78739 -0.00542 0.00000 -0.00972 -0.00993 1.77746 A18 1.92340 -0.01236 0.00000 -0.04390 -0.04388 1.87952 A19 2.05764 -0.01022 0.00000 -0.01596 -0.01633 2.04131 A20 1.91915 0.01263 0.00000 0.02341 0.02241 1.94156 A21 1.93403 0.00123 0.00000 0.00575 0.00598 1.94001 A22 2.04589 -0.01104 0.00000 -0.04097 -0.04084 2.00505 A23 1.55300 0.00937 0.00000 0.03199 0.03220 1.58519 A24 1.91778 -0.00198 0.00000 0.00075 0.00106 1.91884 A25 2.00272 -0.00491 0.00000 -0.00020 -0.00101 2.00171 A26 1.93480 0.01316 0.00000 0.02607 0.02555 1.96036 A27 1.86868 0.00309 0.00000 0.01439 0.01414 1.88282 A28 2.08576 -0.01613 0.00000 -0.05716 -0.05691 2.02885 A29 1.61022 0.00672 0.00000 0.02427 0.02454 1.63476 A30 1.92174 -0.00111 0.00000 0.00008 0.00005 1.92179 D1 -0.01902 -0.00501 0.00000 -0.01244 -0.01254 -0.03157 D2 3.05906 -0.00508 0.00000 -0.01042 -0.01065 3.04841 D3 3.13961 -0.00561 0.00000 -0.01848 -0.01846 3.12115 D4 -0.06549 -0.00568 0.00000 -0.01646 -0.01657 -0.08205 D5 -2.93196 0.00350 0.00000 -0.03770 -0.03763 -2.96960 D6 -0.52383 -0.01064 0.00000 -0.09329 -0.09374 -0.61757 D7 1.59978 -0.00384 0.00000 -0.07284 -0.07279 1.52699 D8 0.19289 0.00414 0.00000 -0.03170 -0.03179 0.16110 D9 2.60103 -0.01000 0.00000 -0.08730 -0.08790 2.51313 D10 -1.55855 -0.00320 0.00000 -0.06685 -0.06695 -1.62550 D11 -0.26995 0.00334 0.00000 0.06136 0.06177 -0.20819 D12 2.15793 -0.01234 0.00000 0.00140 0.00107 2.15901 D13 -2.02877 -0.00420 0.00000 0.02542 0.02571 -2.00306 D14 2.80845 0.00363 0.00000 0.06393 0.06418 2.87263 D15 -1.04685 -0.01205 0.00000 0.00398 0.00349 -1.04336 D16 1.04963 -0.00391 0.00000 0.02799 0.02813 1.07776 D17 -0.13326 -0.00662 0.00000 -0.02038 -0.02064 -0.15390 D18 -2.31197 -0.01359 0.00000 -0.04787 -0.04820 -2.36017 D19 1.85375 -0.00708 0.00000 -0.01872 -0.01904 1.83471 D20 1.98819 0.00341 0.00000 0.01461 0.01484 2.00303 D21 -0.19053 -0.00356 0.00000 -0.01288 -0.01272 -0.20325 D22 -2.30799 0.00296 0.00000 0.01627 0.01644 -2.29155 D23 -2.34893 0.00155 0.00000 0.01979 0.01978 -2.32915 D24 1.75554 -0.00542 0.00000 -0.00770 -0.00778 1.74776 D25 -0.36192 0.00109 0.00000 0.02145 0.02138 -0.34055 D26 -1.70491 -0.00710 0.00000 -0.05943 -0.05919 -1.76410 D27 2.21615 -0.00319 0.00000 -0.03279 -0.03307 2.18308 D28 0.21451 -0.00128 0.00000 -0.03109 -0.03095 0.18356 D29 2.52386 0.00000 0.00000 -0.04119 -0.04114 2.48272 D30 0.16174 0.00392 0.00000 -0.01456 -0.01502 0.14672 D31 -1.83990 0.00583 0.00000 -0.01286 -0.01290 -1.85280 D32 0.50703 -0.00569 0.00000 -0.06596 -0.06556 0.44147 D33 -1.85509 -0.00177 0.00000 -0.03933 -0.03945 -1.89453 D34 2.42646 0.00014 0.00000 -0.03763 -0.03733 2.38913 D35 0.10407 -0.00527 0.00000 0.02015 0.02006 0.12413 D36 -2.25143 0.00016 0.00000 0.05231 0.05157 -2.19986 D37 2.07838 -0.00064 0.00000 0.04164 0.04147 2.11985 D38 2.21351 -0.00367 0.00000 0.02803 0.02800 2.24151 D39 -0.14199 0.00176 0.00000 0.06019 0.05951 -0.08248 D40 -2.09537 0.00095 0.00000 0.04952 0.04941 -2.04596 D41 -2.01130 -0.00853 0.00000 0.00964 0.01005 -2.00126 D42 1.91638 -0.00310 0.00000 0.04180 0.04156 1.95794 D43 -0.03699 -0.00390 0.00000 0.03113 0.03145 -0.00554 Item Value Threshold Converged? Maximum Force 0.024155 0.000450 NO RMS Force 0.007202 0.000300 NO Maximum Displacement 0.111251 0.001800 NO RMS Displacement 0.034452 0.001200 NO Predicted change in Energy=-9.477950D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152697 -1.418155 -0.737152 2 1 0 0.397058 -2.330102 -1.253412 3 6 0 -0.066617 -1.528263 0.570992 4 1 0 -0.009446 -2.519014 0.985169 5 6 0 0.086785 1.610637 0.854049 6 1 0 1.041275 1.934109 1.225319 7 1 0 -0.712104 2.156709 1.324608 8 6 0 -0.025333 1.751894 -0.657559 9 1 0 0.793135 2.285485 -1.105578 10 1 0 -0.968000 2.182846 -0.939594 11 6 0 0.129501 -0.213963 -1.632972 12 1 0 0.883607 -0.281956 -2.396906 13 1 0 -0.840121 -0.083737 -2.084331 14 6 0 -0.319629 -0.423312 1.587452 15 1 0 -1.244460 -0.561287 2.119143 16 1 0 0.507776 -0.413844 2.278984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076050 0.000000 3 C 1.330963 2.046068 0.000000 4 H 2.050504 2.283020 1.075359 0.000000 5 C 3.421966 4.479631 3.155368 4.132852 0.000000 6 H 3.984789 4.974196 3.693723 4.581702 1.074024 7 H 4.216442 5.292249 3.816229 4.740393 1.076031 8 C 3.176042 4.146824 3.502924 4.575965 1.522328 9 H 3.776619 4.634909 4.253791 5.300808 2.189633 10 H 3.776791 4.725311 4.106908 5.170205 2.158043 11 C 1.501036 2.166494 2.573578 3.491020 3.084844 12 H 2.140084 2.395665 3.356282 4.152156 3.845197 13 H 2.140386 2.695774 3.120209 4.005299 3.516267 14 C 2.572274 3.495712 1.522539 2.202482 2.200000 15 H 3.293128 4.146977 2.172355 2.577566 2.844280 16 H 3.198718 4.020215 2.118748 2.524523 2.511214 6 7 8 9 10 6 H 0.000000 7 H 1.770239 0.000000 8 C 2.171655 2.136472 0.000000 9 H 2.370258 2.861491 1.074863 0.000000 10 H 2.964103 2.278767 1.074190 1.771915 0.000000 11 C 3.689902 3.882739 2.200000 2.639280 2.725798 12 H 4.249272 4.726843 2.826313 2.875320 3.409905 13 H 4.308728 4.081280 2.463554 3.039522 2.542473 14 C 2.746022 2.622904 3.139778 3.978472 3.687601 15 H 3.500073 2.881352 3.814073 4.759699 4.118564 16 H 2.628254 3.001113 3.687534 4.338556 4.390895 11 12 13 14 15 11 C 0.000000 12 H 1.075590 0.000000 13 H 1.077428 1.763018 0.000000 14 C 3.258324 4.164477 3.724005 0.000000 15 H 4.010831 5.000139 4.249793 1.075659 0.000000 16 H 3.935282 4.692823 4.578680 1.078381 1.765677 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.449117 0.734800 -0.086929 2 1 0 -2.366801 1.263131 -0.278259 3 6 0 -1.544301 -0.590169 -0.004093 4 1 0 -2.530190 -1.007470 -0.105474 5 6 0 1.597734 -0.820132 -0.180404 6 1 0 1.925997 -1.087113 -1.167567 7 1 0 2.148725 -1.364453 0.566567 8 6 0 1.721536 0.673317 0.087490 9 1 0 2.250407 1.209529 -0.679390 10 1 0 2.148680 0.861352 1.054999 11 6 0 -0.255318 1.637075 0.030782 12 1 0 -0.331661 2.473997 -0.640506 13 1 0 -0.130843 1.987311 1.042063 14 6 0 -0.427879 -1.614688 0.144519 15 1 0 -0.560258 -2.240604 1.009244 16 1 0 -0.409989 -2.216898 -0.749868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1085509 3.1368707 1.8752482 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5491640646 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.533192979 A.U. after 13 cycles Convg = 0.3745D-08 -V/T = 2.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117664 0.009715024 0.016596551 2 1 -0.000278458 -0.000982860 -0.003094900 3 6 -0.000848870 0.023482631 -0.013744536 4 1 0.000938394 -0.000349596 0.004341842 5 6 -0.032837095 -0.060888769 0.003334021 6 1 0.003804835 -0.013234560 0.006743103 7 1 -0.000114901 -0.002023255 0.006939402 8 6 0.020529054 -0.073307732 -0.014293260 9 1 0.002462317 -0.001119911 -0.001130307 10 1 -0.003836322 -0.009980829 -0.009001935 11 6 -0.027827641 0.058531347 0.035978851 12 1 0.006655876 0.012565495 0.002300049 13 1 -0.001234826 -0.004992783 -0.004951009 14 6 0.042347046 0.050046470 -0.032791799 15 1 -0.007567824 0.015543381 -0.004438288 16 1 -0.002073921 -0.003004054 0.007212215 ------------------------------------------------------------------- Cartesian Forces: Max 0.073307732 RMS 0.022332553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.088166341 RMS 0.014188575 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.00180 0.00690 0.00958 0.01030 0.01379 Eigenvalues --- 0.02532 0.02927 0.03302 0.03585 0.04803 Eigenvalues --- 0.05116 0.05716 0.05994 0.07629 0.07768 Eigenvalues --- 0.08348 0.08866 0.09325 0.10692 0.12080 Eigenvalues --- 0.12573 0.15976 0.16037 0.21270 0.21589 Eigenvalues --- 0.22010 0.24305 0.26231 0.28667 0.37219 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37280 0.52237 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D10 D7 D8 D9 D5 1 0.21325 0.20869 0.20759 0.20649 0.20304 D6 D27 D11 D33 D14 1 0.20193 0.19925 -0.19783 0.19617 -0.19601 RFO step: Lambda0=1.417632305D-03 Lambda=-2.38396524D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.348 Iteration 1 RMS(Cart)= 0.03383039 RMS(Int)= 0.00082559 Iteration 2 RMS(Cart)= 0.00087348 RMS(Int)= 0.00029328 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00029328 Iteration 1 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000380 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03344 0.00225 0.00000 0.00269 0.00269 2.03613 R2 2.51516 -0.01609 0.00000 -0.00704 -0.00703 2.50813 R3 2.83655 -0.01060 0.00000 -0.01193 -0.01182 2.82472 R4 2.03213 0.00204 0.00000 0.00319 0.00319 2.03533 R5 2.87718 -0.01883 0.00000 -0.02486 -0.02495 2.85224 R6 2.02961 0.00173 0.00000 0.00090 0.00090 2.03051 R7 2.03340 0.00209 0.00000 0.00114 0.00114 2.03454 R8 2.87678 -0.00890 0.00000 -0.02351 -0.02355 2.85323 R9 4.15740 -0.08817 0.00000 0.00000 0.00000 4.15740 R10 2.03120 0.00179 0.00000 0.00132 0.00132 2.03251 R11 2.02992 0.00173 0.00000 0.00078 0.00078 2.03070 R12 4.15740 -0.08573 0.00000 0.00000 0.00000 4.15740 R13 2.03257 0.00224 0.00000 0.00182 0.00182 2.03439 R14 2.03604 0.00258 0.00000 0.00204 0.00204 2.03809 R15 2.03270 0.00232 0.00000 0.00145 0.00145 2.03415 R16 2.03784 0.00301 0.00000 0.00205 0.00205 2.03989 A1 2.02512 0.00314 0.00000 0.00071 0.00075 2.02587 A2 1.97912 -0.00112 0.00000 -0.00374 -0.00370 1.97543 A3 2.27889 -0.00201 0.00000 0.00308 0.00298 2.28188 A4 2.03310 0.00286 0.00000 -0.00286 -0.00268 2.03041 A5 2.24402 0.00225 0.00000 0.01739 0.01703 2.26105 A6 2.00461 -0.00512 0.00000 -0.01468 -0.01451 1.99010 A7 1.93456 0.00072 0.00000 0.00538 0.00467 1.93924 A8 1.96141 0.00450 0.00000 0.01716 0.01696 1.97837 A9 1.90433 -0.00913 0.00000 -0.03922 -0.03891 1.86542 A10 1.90971 0.00513 0.00000 0.02141 0.02134 1.93105 A11 1.75814 -0.00511 0.00000 -0.00554 -0.00546 1.75267 A12 1.98581 0.00295 0.00000 -0.00124 -0.00178 1.98402 A13 1.98653 0.00013 0.00000 0.00488 0.00508 1.99161 A14 1.94182 0.00225 0.00000 0.01735 0.01738 1.95920 A15 1.93066 0.00921 0.00000 0.01786 0.01773 1.94839 A16 1.93867 0.00237 0.00000 0.00536 0.00479 1.94346 A17 1.77746 -0.00515 0.00000 -0.00966 -0.00983 1.76763 A18 1.87952 -0.00987 0.00000 -0.04091 -0.04084 1.83868 A19 2.04131 -0.00781 0.00000 -0.01372 -0.01409 2.02722 A20 1.94156 0.00901 0.00000 0.02022 0.01920 1.96076 A21 1.94001 0.00136 0.00000 0.00560 0.00576 1.94578 A22 2.00505 -0.00883 0.00000 -0.04354 -0.04343 1.96161 A23 1.58519 0.00747 0.00000 0.03310 0.03329 1.61848 A24 1.91884 -0.00123 0.00000 0.00273 0.00309 1.92193 A25 2.00171 -0.00376 0.00000 0.00045 -0.00044 2.00127 A26 1.96036 0.00952 0.00000 0.02077 0.02016 1.98052 A27 1.88282 0.00269 0.00000 0.01603 0.01577 1.89859 A28 2.02885 -0.01274 0.00000 -0.05785 -0.05763 1.97121 A29 1.63476 0.00544 0.00000 0.02530 0.02556 1.66032 A30 1.92179 -0.00075 0.00000 0.00204 0.00209 1.92388 D1 -0.03157 -0.00383 0.00000 -0.00136 -0.00144 -0.03301 D2 3.04841 -0.00410 0.00000 -0.00510 -0.00531 3.04311 D3 3.12115 -0.00425 0.00000 -0.00713 -0.00709 3.11407 D4 -0.08205 -0.00452 0.00000 -0.01087 -0.01096 -0.09301 D5 -2.96960 0.00266 0.00000 -0.04040 -0.04033 -3.00992 D6 -0.61757 -0.00920 0.00000 -0.09949 -0.09989 -0.71746 D7 1.52699 -0.00340 0.00000 -0.07758 -0.07754 1.44945 D8 0.16110 0.00309 0.00000 -0.03473 -0.03479 0.12631 D9 2.51313 -0.00877 0.00000 -0.09382 -0.09435 2.41878 D10 -1.62550 -0.00297 0.00000 -0.07191 -0.07200 -1.69750 D11 -0.20819 0.00286 0.00000 0.06146 0.06184 -0.14635 D12 2.15901 -0.01031 0.00000 -0.00397 -0.00430 2.15471 D13 -2.00306 -0.00341 0.00000 0.02258 0.02283 -1.98023 D14 2.87263 0.00282 0.00000 0.05810 0.05836 2.93099 D15 -1.04336 -0.01034 0.00000 -0.00733 -0.00777 -1.05113 D16 1.07776 -0.00345 0.00000 0.01922 0.01935 1.09711 D17 -0.15390 -0.00538 0.00000 -0.01330 -0.01352 -0.16741 D18 -2.36017 -0.01059 0.00000 -0.03904 -0.03932 -2.39949 D19 1.83471 -0.00575 0.00000 -0.01080 -0.01106 1.82365 D20 2.00303 0.00241 0.00000 0.02117 0.02134 2.02437 D21 -0.20325 -0.00280 0.00000 -0.00457 -0.00446 -0.20771 D22 -2.29155 0.00204 0.00000 0.02366 0.02380 -2.26775 D23 -2.32915 0.00094 0.00000 0.02686 0.02683 -2.30232 D24 1.74776 -0.00427 0.00000 0.00112 0.00103 1.74879 D25 -0.34055 0.00057 0.00000 0.02936 0.02929 -0.31125 D26 -1.76410 -0.00552 0.00000 -0.06214 -0.06192 -1.82602 D27 2.18308 -0.00212 0.00000 -0.03108 -0.03142 2.15167 D28 0.18356 -0.00059 0.00000 -0.03078 -0.03064 0.15293 D29 2.48272 -0.00033 0.00000 -0.05037 -0.05028 2.43244 D30 0.14672 0.00307 0.00000 -0.01931 -0.01977 0.12694 D31 -1.85280 0.00459 0.00000 -0.01901 -0.01899 -1.87180 D32 0.44147 -0.00464 0.00000 -0.07176 -0.07138 0.37009 D33 -1.89453 -0.00123 0.00000 -0.04069 -0.04088 -1.93541 D34 2.38913 0.00029 0.00000 -0.04040 -0.04009 2.34904 D35 0.12413 -0.00473 0.00000 0.01438 0.01434 0.13847 D36 -2.19986 -0.00028 0.00000 0.04696 0.04626 -2.15360 D37 2.11985 -0.00086 0.00000 0.03613 0.03603 2.15588 D38 2.24151 -0.00313 0.00000 0.02307 0.02307 2.26458 D39 -0.08248 0.00132 0.00000 0.05566 0.05499 -0.02749 D40 -2.04596 0.00073 0.00000 0.04482 0.04476 -2.00120 D41 -2.00126 -0.00678 0.00000 0.00836 0.00874 -1.99251 D42 1.95794 -0.00233 0.00000 0.04095 0.04067 1.99861 D43 -0.00554 -0.00291 0.00000 0.03012 0.03044 0.02490 Item Value Threshold Converged? Maximum Force 0.016963 0.000450 NO RMS Force 0.005442 0.000300 NO Maximum Displacement 0.106461 0.001800 NO RMS Displacement 0.033856 0.001200 NO Predicted change in Energy=-6.850762D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.131455 -1.410911 -0.740351 2 1 0 0.341915 -2.331636 -1.258927 3 6 0 -0.077865 -1.512063 0.566373 4 1 0 -0.049011 -2.506389 0.979310 5 6 0 0.070342 1.616080 0.853042 6 1 0 1.020158 1.931312 1.244226 7 1 0 -0.739394 2.139022 1.332621 8 6 0 -0.030063 1.741633 -0.648240 9 1 0 0.787575 2.274544 -1.100240 10 1 0 -0.977606 2.140688 -0.960783 11 6 0 0.132502 -0.216116 -1.638588 12 1 0 0.932106 -0.246251 -2.358791 13 1 0 -0.814747 -0.098561 -2.140667 14 6 0 -0.280054 -0.425453 1.594235 15 1 0 -1.201257 -0.520293 2.142945 16 1 0 0.560069 -0.427559 2.272049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077474 0.000000 3 C 1.327243 2.044416 0.000000 4 H 2.046918 2.278830 1.077048 0.000000 5 C 3.421302 4.485379 3.144745 4.126129 0.000000 6 H 3.987329 4.989841 3.677224 4.572362 1.074499 7 H 4.202097 5.279407 3.788823 4.709703 1.076632 8 C 3.158023 4.135557 3.473343 4.549173 1.509866 9 H 3.760663 4.630409 4.226698 5.280314 2.182500 10 H 3.727259 4.672441 4.060089 5.120700 2.159484 11 C 1.494780 2.159495 2.566240 3.483057 3.093385 12 H 2.148679 2.430402 3.343487 4.148943 3.811402 13 H 2.139731 2.664950 3.141504 4.014753 3.561695 14 C 2.567247 3.487250 1.509338 2.182157 2.200000 15 H 3.298896 4.151515 2.175131 2.574159 2.800875 16 H 3.197693 4.017573 2.119538 2.522635 2.535720 6 7 8 9 10 6 H 0.000000 7 H 1.773973 0.000000 8 C 2.172642 2.141234 0.000000 9 H 2.380845 2.875554 1.075559 0.000000 10 H 2.982779 2.305743 1.074600 1.775733 0.000000 11 C 3.702702 3.890368 2.200000 2.631031 2.691892 12 H 4.210852 4.702124 2.793464 2.821214 3.361384 13 H 4.352558 4.132335 2.495873 3.046563 2.536313 14 C 2.714295 2.618390 3.128491 3.961061 3.687787 15 H 3.428228 2.818138 3.778720 4.720679 4.094382 16 H 2.613881 3.026296 3.685342 4.327291 4.405853 11 12 13 14 15 11 C 0.000000 12 H 1.076553 0.000000 13 H 1.078509 1.766602 0.000000 14 C 3.265757 4.138582 3.787116 0.000000 15 H 4.021371 4.989185 4.321641 1.076426 0.000000 16 H 3.939620 4.649297 4.633619 1.079464 1.768484 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455564 0.711304 -0.073368 2 1 0 -2.390624 1.221534 -0.235473 3 6 0 -1.519670 -0.611808 0.009337 4 1 0 -2.501916 -1.047923 -0.061575 5 6 0 1.615312 -0.794660 -0.157618 6 1 0 1.941359 -1.083825 -1.139771 7 1 0 2.151726 -1.334824 0.603710 8 6 0 1.698346 0.692991 0.086704 9 1 0 2.218141 1.236226 -0.682410 10 1 0 2.088524 0.924256 1.060892 11 6 0 -0.286667 1.638805 0.014866 12 1 0 -0.337278 2.431300 -0.712016 13 1 0 -0.183238 2.050751 1.006221 14 6 0 -0.404381 -1.623300 0.114767 15 1 0 -0.483531 -2.260357 0.978820 16 1 0 -0.387420 -2.217130 -0.786522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1048681 3.1694539 1.8827708 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0523342910 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.540031662 A.U. after 13 cycles Convg = 0.3449D-08 -V/T = 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000403957 0.006915130 0.011415904 2 1 -0.000877852 -0.000741782 -0.002160012 3 6 -0.000219971 0.015821300 -0.009089452 4 1 0.001128455 -0.000208665 0.002956743 5 6 -0.027266623 -0.065722293 0.011681276 6 1 0.002853247 -0.010346083 0.004605812 7 1 0.000233633 -0.001746269 0.005299039 8 6 0.017361439 -0.073280464 -0.022173529 9 1 0.001656282 -0.001011173 -0.000981681 10 1 -0.002444807 -0.007678556 -0.006501390 11 6 -0.023902056 0.063712063 0.035930544 12 1 0.005080962 0.009624008 0.003016069 13 1 -0.000332053 -0.003872772 -0.003877359 14 6 0.034016495 0.058980820 -0.031204191 15 1 -0.005650584 0.011853205 -0.004419821 16 1 -0.002040524 -0.002298468 0.005502046 ------------------------------------------------------------------- Cartesian Forces: Max 0.073280464 RMS 0.022402453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.087504715 RMS 0.013646550 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.00193 0.00712 0.00957 0.01033 0.01393 Eigenvalues --- 0.02581 0.02913 0.03482 0.03619 0.04680 Eigenvalues --- 0.05011 0.05701 0.05957 0.07653 0.07959 Eigenvalues --- 0.08387 0.08888 0.09248 0.10497 0.11923 Eigenvalues --- 0.12451 0.15977 0.16039 0.21417 0.21726 Eigenvalues --- 0.22019 0.24359 0.26252 0.28678 0.37219 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37281 0.52263 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D14 D10 D7 D9 D15 1 0.21475 -0.21202 -0.20935 -0.20683 0.20568 D26 D6 D16 D8 D32 1 -0.20418 -0.20416 0.20275 -0.20211 -0.20125 RFO step: Lambda0=1.063020868D-03 Lambda=-1.55059426D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.03330558 RMS(Int)= 0.00078474 Iteration 2 RMS(Cart)= 0.00084736 RMS(Int)= 0.00027734 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00027734 Iteration 1 RMS(Cart)= 0.00001739 RMS(Int)= 0.00000337 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03613 0.00150 0.00000 0.00207 0.00207 2.03820 R2 2.50813 -0.01169 0.00000 -0.00524 -0.00522 2.50291 R3 2.82472 -0.00763 0.00000 -0.00871 -0.00861 2.81612 R4 2.03533 0.00136 0.00000 0.00254 0.00254 2.03786 R5 2.85224 -0.01328 0.00000 -0.01840 -0.01846 2.83378 R6 2.03051 0.00116 0.00000 0.00067 0.00067 2.03118 R7 2.03454 0.00134 0.00000 0.00049 0.00049 2.03503 R8 2.85323 -0.00493 0.00000 -0.01679 -0.01685 2.83639 R9 4.15740 -0.08750 0.00000 0.00000 0.00000 4.15740 R10 2.03251 0.00117 0.00000 0.00085 0.00085 2.03336 R11 2.03070 0.00120 0.00000 0.00067 0.00067 2.03137 R12 4.15740 -0.08569 0.00000 0.00000 0.00000 4.15740 R13 2.03439 0.00149 0.00000 0.00134 0.00134 2.03573 R14 2.03809 0.00167 0.00000 0.00127 0.00127 2.03936 R15 2.03415 0.00154 0.00000 0.00098 0.00098 2.03513 R16 2.03989 0.00187 0.00000 0.00092 0.00092 2.04081 A1 2.02587 0.00279 0.00000 -0.00018 -0.00014 2.02573 A2 1.97543 -0.00005 0.00000 -0.00251 -0.00247 1.97296 A3 2.28188 -0.00275 0.00000 0.00272 0.00262 2.28450 A4 2.03041 0.00275 0.00000 -0.00266 -0.00251 2.02790 A5 2.26105 -0.00008 0.00000 0.01343 0.01312 2.27417 A6 1.99010 -0.00267 0.00000 -0.01050 -0.01035 1.97975 A7 1.93924 0.00056 0.00000 0.00501 0.00436 1.94360 A8 1.97837 0.00266 0.00000 0.01393 0.01372 1.99209 A9 1.86542 -0.00718 0.00000 -0.03741 -0.03712 1.82830 A10 1.93105 0.00370 0.00000 0.02155 0.02149 1.95253 A11 1.75267 -0.00456 0.00000 -0.00619 -0.00610 1.74657 A12 1.98402 0.00373 0.00000 -0.00085 -0.00139 1.98263 A13 1.99161 0.00023 0.00000 0.00590 0.00608 1.99770 A14 1.95920 0.00123 0.00000 0.01596 0.01597 1.97516 A15 1.94839 0.00813 0.00000 0.01571 0.01551 1.96390 A16 1.94346 0.00172 0.00000 0.00421 0.00367 1.94712 A17 1.76763 -0.00467 0.00000 -0.01062 -0.01073 1.75689 A18 1.83868 -0.00760 0.00000 -0.03714 -0.03703 1.80165 A19 2.02722 -0.00565 0.00000 -0.01090 -0.01130 2.01592 A20 1.96076 0.00589 0.00000 0.01424 0.01323 1.97399 A21 1.94578 0.00139 0.00000 0.00718 0.00727 1.95304 A22 1.96161 -0.00667 0.00000 -0.04444 -0.04441 1.91720 A23 1.61848 0.00563 0.00000 0.03333 0.03348 1.65196 A24 1.92193 -0.00065 0.00000 0.00469 0.00508 1.92701 A25 2.00127 -0.00277 0.00000 0.00080 -0.00008 2.00119 A26 1.98052 0.00631 0.00000 0.01325 0.01257 1.99309 A27 1.89859 0.00224 0.00000 0.01726 0.01700 1.91559 A28 1.97121 -0.00946 0.00000 -0.05580 -0.05569 1.91552 A29 1.66032 0.00417 0.00000 0.02564 0.02583 1.68615 A30 1.92388 -0.00039 0.00000 0.00453 0.00467 1.92856 D1 -0.03301 -0.00288 0.00000 -0.00116 -0.00124 -0.03424 D2 3.04311 -0.00309 0.00000 0.00386 0.00371 3.04682 D3 3.11407 -0.00317 0.00000 -0.00833 -0.00829 3.10577 D4 -0.09301 -0.00338 0.00000 -0.00330 -0.00335 -0.09635 D5 -3.00992 0.00188 0.00000 -0.04344 -0.04339 -3.05331 D6 -0.71746 -0.00756 0.00000 -0.10557 -0.10589 -0.82335 D7 1.44945 -0.00290 0.00000 -0.08317 -0.08314 1.36631 D8 0.12631 0.00217 0.00000 -0.03643 -0.03649 0.08982 D9 2.41878 -0.00727 0.00000 -0.09857 -0.09899 2.31979 D10 -1.69750 -0.00261 0.00000 -0.07616 -0.07624 -1.77374 D11 -0.14635 0.00218 0.00000 0.05664 0.05695 -0.08940 D12 2.15471 -0.00827 0.00000 -0.01200 -0.01226 2.14245 D13 -1.98023 -0.00277 0.00000 0.01573 0.01592 -1.96431 D14 2.93099 0.00214 0.00000 0.06178 0.06200 2.99299 D15 -1.05113 -0.00831 0.00000 -0.00686 -0.00721 -1.05834 D16 1.09711 -0.00281 0.00000 0.02088 0.02097 1.11808 D17 -0.16741 -0.00414 0.00000 -0.00467 -0.00485 -0.17227 D18 -2.39949 -0.00783 0.00000 -0.02979 -0.03006 -2.42955 D19 1.82365 -0.00448 0.00000 -0.00388 -0.00411 1.81954 D20 2.02437 0.00164 0.00000 0.03002 0.03018 2.05455 D21 -0.20771 -0.00205 0.00000 0.00490 0.00498 -0.20273 D22 -2.26775 0.00130 0.00000 0.03081 0.03093 -2.23682 D23 -2.30232 0.00048 0.00000 0.03535 0.03533 -2.26699 D24 1.74879 -0.00320 0.00000 0.01023 0.01013 1.75892 D25 -0.31125 0.00014 0.00000 0.03614 0.03608 -0.27518 D26 -1.82602 -0.00421 0.00000 -0.06253 -0.06233 -1.88835 D27 2.15167 -0.00132 0.00000 -0.02701 -0.02736 2.12430 D28 0.15293 -0.00023 0.00000 -0.02880 -0.02864 0.12429 D29 2.43244 -0.00035 0.00000 -0.05221 -0.05213 2.38031 D30 0.12694 0.00254 0.00000 -0.01670 -0.01717 0.10978 D31 -1.87180 0.00363 0.00000 -0.01848 -0.01844 -1.89024 D32 0.37009 -0.00365 0.00000 -0.07354 -0.07320 0.29689 D33 -1.93541 -0.00076 0.00000 -0.03803 -0.03824 -1.97364 D34 2.34904 0.00033 0.00000 -0.03981 -0.03951 2.30953 D35 0.13847 -0.00398 0.00000 0.00786 0.00785 0.14632 D36 -2.15360 -0.00041 0.00000 0.04257 0.04193 -2.11167 D37 2.15588 -0.00081 0.00000 0.03189 0.03186 2.18774 D38 2.26458 -0.00256 0.00000 0.01610 0.01609 2.28067 D39 -0.02749 0.00101 0.00000 0.05080 0.05017 0.02268 D40 -2.00120 0.00061 0.00000 0.04013 0.04010 -1.96109 D41 -1.99251 -0.00527 0.00000 0.00319 0.00352 -1.98899 D42 1.99861 -0.00170 0.00000 0.03790 0.03760 2.03621 D43 0.02490 -0.00210 0.00000 0.02722 0.02754 0.05243 Item Value Threshold Converged? Maximum Force 0.011456 0.000450 NO RMS Force 0.003960 0.000300 NO Maximum Displacement 0.115591 0.001800 NO RMS Displacement 0.033336 0.001200 NO Predicted change in Energy=-4.754031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110025 -1.405182 -0.743522 2 1 0 0.280747 -2.333607 -1.265242 3 6 0 -0.083656 -1.499089 0.563351 4 1 0 -0.084607 -2.496267 0.973916 5 6 0 0.051539 1.621711 0.853091 6 1 0 0.994831 1.932245 1.264284 7 1 0 -0.770961 2.117848 1.339961 8 6 0 -0.033343 1.733763 -0.641263 9 1 0 0.786811 2.261563 -1.095760 10 1 0 -0.981514 2.106390 -0.984259 11 6 0 0.133010 -0.217616 -1.643484 12 1 0 0.974776 -0.212951 -2.315723 13 1 0 -0.789032 -0.112003 -2.194229 14 6 0 -0.238204 -0.427067 1.600459 15 1 0 -1.156367 -0.483752 2.160436 16 1 0 0.612067 -0.437938 2.266199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078569 0.000000 3 C 1.324481 2.042783 0.000000 4 H 2.044001 2.274592 1.078391 0.000000 5 C 3.422671 4.492707 3.137136 4.121999 0.000000 6 H 3.994069 5.010580 3.664491 4.567408 1.074854 7 H 4.186738 5.263898 3.762678 4.679223 1.076894 8 C 3.143880 4.126924 3.450356 4.528198 1.500951 9 H 3.745281 4.626058 4.201532 5.261167 2.179004 10 H 3.685179 4.624481 4.025013 5.081667 2.162861 11 C 1.490225 2.154602 2.561101 3.477123 3.102039 12 H 2.154303 2.466246 3.326183 4.142167 3.776206 13 H 2.141299 2.634951 3.166356 4.027166 3.605341 14 C 2.563634 3.480869 1.499570 2.167427 2.200000 15 H 3.299357 4.150004 2.175385 2.570354 2.757021 16 H 3.200942 4.021743 2.123621 2.528254 2.559926 6 7 8 9 10 6 H 0.000000 7 H 1.777131 0.000000 8 C 2.174314 2.148685 0.000000 9 H 2.391972 2.894830 1.076008 0.000000 10 H 2.998702 2.333766 1.074954 1.778618 0.000000 11 C 3.717493 3.895189 2.200000 2.621791 2.660403 12 H 4.173573 4.673783 2.758589 2.765296 3.313489 13 H 4.395728 4.178883 2.527770 3.053478 2.534235 14 C 2.683233 2.613098 3.120331 3.943220 3.694818 15 H 3.356752 2.755003 3.745407 4.681400 4.077808 16 H 2.601559 3.050037 3.685943 4.315161 4.424770 11 12 13 14 15 11 C 0.000000 12 H 1.077264 0.000000 13 H 1.079182 1.770866 0.000000 14 C 3.271824 4.105319 3.847380 0.000000 15 H 4.025311 4.964988 4.385914 1.076945 0.000000 16 H 3.945080 4.601759 4.686655 1.079949 1.772186 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462677 0.688825 -0.058984 2 1 0 -2.413556 1.181816 -0.185879 3 6 0 -1.498222 -0.632870 0.019165 4 1 0 -2.476178 -1.085753 -0.018608 5 6 0 1.632210 -0.770958 -0.132322 6 1 0 1.959615 -1.083692 -1.107163 7 1 0 2.150429 -1.305580 0.645707 8 6 0 1.677874 0.713693 0.083498 9 1 0 2.184022 1.261301 -0.692216 10 1 0 2.035990 0.988428 1.059101 11 6 0 -0.316285 1.639112 0.000252 12 1 0 -0.342452 2.382104 -0.779348 13 1 0 -0.234177 2.111041 0.967298 14 6 0 -0.381015 -1.630968 0.085178 15 1 0 -0.411715 -2.271247 0.950575 16 1 0 -0.363285 -2.219427 -0.820191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1008233 3.1951655 1.8881354 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4293045256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.544789478 A.U. after 12 cycles Convg = 0.7595D-08 -V/T = 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000353302 0.004670226 0.007408235 2 1 -0.001264631 -0.000509731 -0.001493556 3 6 -0.000040297 0.009877180 -0.005530349 4 1 0.001320745 -0.000104883 0.001927229 5 6 -0.021319682 -0.070057832 0.017924281 6 1 0.002096268 -0.007492986 0.002738819 7 1 0.000346315 -0.001395535 0.003656062 8 6 0.014204806 -0.073389402 -0.028328596 9 1 0.001084594 -0.000835984 -0.000628976 10 1 -0.001459583 -0.005400891 -0.004162007 11 6 -0.019313811 0.067610497 0.036485600 12 1 0.003594208 0.007039620 0.002994235 13 1 0.000267135 -0.002926357 -0.002844335 14 6 0.026022781 0.066153018 -0.030321595 15 1 -0.004044038 0.008315917 -0.003854881 16 1 -0.001848112 -0.001552857 0.004029832 ------------------------------------------------------------------- Cartesian Forces: Max 0.073389402 RMS 0.022767803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086599434 RMS 0.013249773 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.00206 0.00710 0.00956 0.01035 0.01389 Eigenvalues --- 0.02621 0.02899 0.03639 0.03669 0.04543 Eigenvalues --- 0.04891 0.05659 0.05891 0.07664 0.08155 Eigenvalues --- 0.08468 0.08941 0.09186 0.10281 0.11780 Eigenvalues --- 0.12354 0.15982 0.16039 0.21549 0.21824 Eigenvalues --- 0.22023 0.24395 0.26264 0.28686 0.37220 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37282 0.52292 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D10 D9 D14 D7 D6 1 0.21788 0.21434 -0.21417 0.21262 0.20908 D32 D26 D8 D15 D16 1 0.20472 0.20471 0.20384 -0.20062 -0.20049 RFO step: Lambda0=5.544931842D-04 Lambda=-9.03514880D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.469 Iteration 1 RMS(Cart)= 0.03225281 RMS(Int)= 0.00078656 Iteration 2 RMS(Cart)= 0.00083795 RMS(Int)= 0.00026495 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00026495 Iteration 1 RMS(Cart)= 0.00001210 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03820 0.00096 0.00000 0.00178 0.00178 2.03998 R2 2.50291 -0.00831 0.00000 -0.00378 -0.00375 2.49915 R3 2.81612 -0.00541 0.00000 -0.00678 -0.00670 2.80942 R4 2.03786 0.00083 0.00000 0.00210 0.00210 2.03997 R5 2.83378 -0.00910 0.00000 -0.01513 -0.01517 2.81861 R6 2.03118 0.00072 0.00000 0.00036 0.00036 2.03154 R7 2.03503 0.00075 0.00000 -0.00015 -0.00015 2.03488 R8 2.83639 -0.00247 0.00000 -0.01582 -0.01587 2.82051 R9 4.15740 -0.08660 0.00000 0.00000 0.00000 4.15740 R10 2.03336 0.00068 0.00000 0.00038 0.00038 2.03374 R11 2.03137 0.00074 0.00000 0.00035 0.00035 2.03172 R12 4.15740 -0.08535 0.00000 0.00000 0.00000 4.15740 R13 2.03573 0.00097 0.00000 0.00112 0.00112 2.03685 R14 2.03936 0.00094 0.00000 0.00046 0.00046 2.03981 R15 2.03513 0.00101 0.00000 0.00078 0.00078 2.03591 R16 2.04081 0.00104 0.00000 0.00001 0.00001 2.04082 A1 2.02573 0.00261 0.00000 -0.00029 -0.00025 2.02547 A2 1.97296 0.00072 0.00000 -0.00210 -0.00206 1.97090 A3 2.28450 -0.00333 0.00000 0.00238 0.00229 2.28679 A4 2.02790 0.00268 0.00000 -0.00236 -0.00225 2.02565 A5 2.27417 -0.00193 0.00000 0.01009 0.00985 2.28402 A6 1.97975 -0.00077 0.00000 -0.00748 -0.00737 1.97238 A7 1.94360 0.00061 0.00000 0.00619 0.00565 1.94925 A8 1.99209 0.00108 0.00000 0.00970 0.00945 2.00153 A9 1.82830 -0.00544 0.00000 -0.03526 -0.03501 1.79329 A10 1.95253 0.00230 0.00000 0.02063 0.02059 1.97313 A11 1.74657 -0.00405 0.00000 -0.00633 -0.00628 1.74029 A12 1.98263 0.00454 0.00000 -0.00030 -0.00076 1.98187 A13 1.99770 0.00009 0.00000 0.00507 0.00523 2.00293 A14 1.97516 0.00029 0.00000 0.01386 0.01385 1.98901 A15 1.96390 0.00711 0.00000 0.01312 0.01290 1.97680 A16 1.94712 0.00130 0.00000 0.00437 0.00394 1.95106 A17 1.75689 -0.00406 0.00000 -0.01083 -0.01090 1.74599 A18 1.80165 -0.00546 0.00000 -0.03185 -0.03171 1.76994 A19 2.01592 -0.00392 0.00000 -0.00904 -0.00948 2.00643 A20 1.97399 0.00364 0.00000 0.01080 0.00978 1.98377 A21 1.95304 0.00118 0.00000 0.00765 0.00766 1.96070 A22 1.91720 -0.00479 0.00000 -0.04748 -0.04749 1.86972 A23 1.65196 0.00405 0.00000 0.03518 0.03531 1.68728 A24 1.92701 -0.00029 0.00000 0.00594 0.00639 1.93340 A25 2.00119 -0.00207 0.00000 0.00018 -0.00065 2.00053 A26 1.99309 0.00375 0.00000 0.00624 0.00544 1.99852 A27 1.91559 0.00188 0.00000 0.02045 0.02021 1.93580 A28 1.91552 -0.00642 0.00000 -0.05471 -0.05473 1.86079 A29 1.68615 0.00292 0.00000 0.02596 0.02605 1.71220 A30 1.92856 -0.00017 0.00000 0.00599 0.00622 1.93477 D1 -0.03424 -0.00192 0.00000 0.00768 0.00762 -0.02662 D2 3.04682 -0.00212 0.00000 0.01293 0.01282 3.05964 D3 3.10577 -0.00207 0.00000 0.00107 0.00109 3.10686 D4 -0.09635 -0.00227 0.00000 0.00632 0.00629 -0.09007 D5 -3.05331 0.00119 0.00000 -0.04665 -0.04660 -3.09992 D6 -0.82335 -0.00583 0.00000 -0.11283 -0.11309 -0.93643 D7 1.36631 -0.00236 0.00000 -0.09002 -0.09000 1.27631 D8 0.08982 0.00134 0.00000 -0.04020 -0.04023 0.04959 D9 2.31979 -0.00569 0.00000 -0.10638 -0.10672 2.21307 D10 -1.77374 -0.00222 0.00000 -0.08357 -0.08363 -1.85737 D11 -0.08940 0.00150 0.00000 0.04886 0.04908 -0.04032 D12 2.14245 -0.00615 0.00000 -0.02386 -0.02407 2.11838 D13 -1.96431 -0.00209 0.00000 0.00502 0.00512 -1.95919 D14 2.99299 0.00140 0.00000 0.05411 0.05428 3.04727 D15 -1.05834 -0.00625 0.00000 -0.01860 -0.01887 -1.07721 D16 1.11808 -0.00218 0.00000 0.01028 0.01032 1.12840 D17 -0.17227 -0.00294 0.00000 -0.00091 -0.00106 -0.17332 D18 -2.42955 -0.00516 0.00000 -0.02491 -0.02514 -2.45468 D19 1.81954 -0.00322 0.00000 -0.00247 -0.00269 1.81686 D20 2.05455 0.00083 0.00000 0.03397 0.03411 2.08866 D21 -0.20273 -0.00139 0.00000 0.00998 0.01003 -0.19270 D22 -2.23682 0.00055 0.00000 0.03241 0.03248 -2.20435 D23 -2.26699 0.00001 0.00000 0.03901 0.03898 -2.22801 D24 1.75892 -0.00220 0.00000 0.01502 0.01490 1.77382 D25 -0.27518 -0.00027 0.00000 0.03745 0.03735 -0.23783 D26 -1.88835 -0.00303 0.00000 -0.05666 -0.05648 -1.94483 D27 2.12430 -0.00069 0.00000 -0.01614 -0.01652 2.10779 D28 0.12429 0.00006 0.00000 -0.01840 -0.01824 0.10604 D29 2.38031 -0.00041 0.00000 -0.04963 -0.04955 2.33075 D30 0.10978 0.00192 0.00000 -0.00911 -0.00959 0.10019 D31 -1.89024 0.00268 0.00000 -0.01138 -0.01131 -1.90155 D32 0.29689 -0.00273 0.00000 -0.07003 -0.06974 0.22715 D33 -1.97364 -0.00040 0.00000 -0.02951 -0.02977 -2.00342 D34 2.30953 0.00036 0.00000 -0.03178 -0.03150 2.27803 D35 0.14632 -0.00307 0.00000 0.00611 0.00613 0.15245 D36 -2.11167 -0.00044 0.00000 0.04209 0.04148 -2.07019 D37 2.18774 -0.00068 0.00000 0.03222 0.03227 2.22001 D38 2.28067 -0.00200 0.00000 0.01187 0.01189 2.29255 D39 0.02268 0.00063 0.00000 0.04786 0.04724 0.06992 D40 -1.96109 0.00039 0.00000 0.03799 0.03802 -1.92307 D41 -1.98899 -0.00377 0.00000 0.00261 0.00289 -1.98610 D42 2.03621 -0.00114 0.00000 0.03859 0.03824 2.07445 D43 0.05243 -0.00138 0.00000 0.02872 0.02903 0.08146 Item Value Threshold Converged? Maximum Force 0.007330 0.000450 NO RMS Force 0.002707 0.000300 NO Maximum Displacement 0.127347 0.001800 NO RMS Displacement 0.032282 0.001200 NO Predicted change in Energy=-3.224922D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087160 -1.400371 -0.746442 2 1 0 0.213358 -2.334817 -1.272014 3 6 0 -0.085626 -1.488521 0.561751 4 1 0 -0.108896 -2.487242 0.970828 5 6 0 0.032638 1.626056 0.852282 6 1 0 0.970302 1.932260 1.279768 7 1 0 -0.801685 2.094518 1.346219 8 6 0 -0.036809 1.727382 -0.635205 9 1 0 0.788003 2.247557 -1.090535 10 1 0 -0.983224 2.078536 -1.005232 11 6 0 0.131337 -0.218660 -1.647454 12 1 0 1.012857 -0.179361 -2.266446 13 1 0 -0.761706 -0.125964 -2.246651 14 6 0 -0.196269 -0.428410 1.605124 15 1 0 -1.114534 -0.449658 2.168187 16 1 0 0.659216 -0.445257 2.264034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079509 0.000000 3 C 1.322496 2.041642 0.000000 4 H 2.041750 2.270996 1.079504 0.000000 5 C 3.423179 4.498200 3.130333 4.117439 0.000000 6 H 3.998987 5.029165 3.651339 4.559836 1.075044 7 H 4.169356 5.244470 3.737151 4.649021 1.076812 8 C 3.132185 4.119414 3.431781 4.510831 1.492551 9 H 3.730544 4.621828 4.177505 5.241370 2.175173 10 H 3.649039 4.580465 3.998126 5.051296 2.164964 11 C 1.486679 2.150768 2.557382 3.472689 3.108279 12 H 2.158285 2.504812 3.304431 4.130931 3.734545 13 H 2.143668 2.603785 3.193864 4.044003 3.647456 14 C 2.560255 3.475645 1.491545 2.156097 2.200000 15 H 3.292869 4.141510 2.172216 2.568409 2.712231 16 H 3.209745 4.033964 2.130952 2.536154 2.583793 6 7 8 9 10 6 H 0.000000 7 H 1.780641 0.000000 8 C 2.173331 2.155427 0.000000 9 H 2.398120 2.913469 1.076206 0.000000 10 H 3.009798 2.358503 1.075142 1.781317 0.000000 11 C 3.728129 3.896588 2.200000 2.612201 2.632832 12 H 4.127516 4.638366 2.720003 2.706151 3.266971 13 H 4.435286 4.223843 2.560688 3.061340 2.539687 14 C 2.653207 2.607436 3.113189 3.923795 3.703787 15 H 3.287760 2.691902 3.709449 4.638306 4.059507 16 H 2.591938 3.070354 3.689228 4.303599 4.444687 11 12 13 14 15 11 C 0.000000 12 H 1.077857 0.000000 13 H 1.079423 1.775477 0.000000 14 C 3.275757 4.063628 3.904787 0.000000 15 H 4.020531 4.925934 4.440727 1.077359 0.000000 16 H 3.953447 4.552034 4.739963 1.079954 1.776343 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468695 0.669207 -0.043312 2 1 0 -2.432493 1.147616 -0.130248 3 6 0 -1.479944 -0.651425 0.025967 4 1 0 -2.453020 -1.118671 0.014463 5 6 0 1.646039 -0.749443 -0.106729 6 1 0 1.974789 -1.083340 -1.074281 7 1 0 2.144234 -1.279201 0.687425 8 6 0 1.660461 0.731363 0.079591 9 1 0 2.151486 1.279668 -0.705569 10 1 0 1.991318 1.045766 1.053046 11 6 0 -0.341713 1.638351 -0.013544 12 1 0 -0.340413 2.325915 -0.843621 13 1 0 -0.282363 2.169928 0.924037 14 6 0 -0.360486 -1.636592 0.057050 15 1 0 -0.346957 -2.270328 0.928198 16 1 0 -0.340554 -2.226118 -0.847584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0998863 3.2170277 1.8935057 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7794174970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.548024649 A.U. after 12 cycles Convg = 0.2334D-08 -V/T = 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001726 0.002779064 0.004142848 2 1 -0.001305014 -0.000255585 -0.000861087 3 6 0.000692372 0.005048095 -0.002861350 4 1 0.001017563 -0.000023744 0.001036313 5 6 -0.015049479 -0.073797981 0.023178966 6 1 0.001389171 -0.004701988 0.001422925 7 1 0.000350851 -0.000999588 0.002311629 8 6 0.010992992 -0.073426127 -0.033752416 9 1 0.000618849 -0.000608129 -0.000408595 10 1 -0.000805618 -0.003212459 -0.002294196 11 6 -0.014576837 0.070475087 0.037407357 12 1 0.002193241 0.004515705 0.002467305 13 1 0.000564972 -0.001888583 -0.001922406 14 6 0.017985156 0.071990615 -0.029698589 15 1 -0.002596400 0.004980831 -0.002782518 16 1 -0.001470092 -0.000875213 0.002613813 ------------------------------------------------------------------- Cartesian Forces: Max 0.073797981 RMS 0.023286832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.085389322 RMS 0.012930226 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.00219 0.00704 0.00943 0.01035 0.01406 Eigenvalues --- 0.02645 0.02899 0.03676 0.03836 0.04407 Eigenvalues --- 0.04769 0.05599 0.05809 0.07653 0.08299 Eigenvalues --- 0.08559 0.09013 0.09138 0.10047 0.11666 Eigenvalues --- 0.12277 0.15987 0.16039 0.21652 0.21892 Eigenvalues --- 0.22022 0.24428 0.26281 0.28691 0.37220 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37282 0.52317 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D14 D10 D9 D7 D6 1 0.22564 -0.22412 -0.22293 -0.21899 -0.21780 D16 D15 D8 D32 D26 1 0.21222 0.21011 -0.20467 -0.20106 -0.20053 RFO step: Lambda0=1.498501124D-04 Lambda=-4.15688182D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.671 Iteration 1 RMS(Cart)= 0.02947562 RMS(Int)= 0.00077238 Iteration 2 RMS(Cart)= 0.00078372 RMS(Int)= 0.00025977 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00025977 Iteration 1 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03998 0.00049 0.00000 0.00138 0.00138 2.04136 R2 2.49915 -0.00573 0.00000 -0.00271 -0.00268 2.49647 R3 2.80942 -0.00370 0.00000 -0.00582 -0.00579 2.80362 R4 2.03997 0.00039 0.00000 0.00165 0.00165 2.04162 R5 2.81861 -0.00567 0.00000 -0.01317 -0.01315 2.80546 R6 2.03154 0.00044 0.00000 0.00022 0.00022 2.03176 R7 2.03488 0.00035 0.00000 -0.00055 -0.00055 2.03433 R8 2.82051 0.00012 0.00000 -0.01315 -0.01321 2.80731 R9 4.15740 -0.08539 0.00000 0.00000 0.00000 4.15740 R10 2.03374 0.00035 0.00000 0.00010 0.00010 2.03383 R11 2.03172 0.00045 0.00000 0.00021 0.00021 2.03193 R12 4.15740 -0.08469 0.00000 0.00000 0.00000 4.15740 R13 2.03685 0.00054 0.00000 0.00078 0.00078 2.03763 R14 2.03981 0.00044 0.00000 -0.00006 -0.00006 2.03976 R15 2.03591 0.00066 0.00000 0.00091 0.00091 2.03683 R16 2.04082 0.00044 0.00000 -0.00075 -0.00075 2.04007 A1 2.02547 0.00241 0.00000 -0.00080 -0.00079 2.02468 A2 1.97090 0.00135 0.00000 -0.00166 -0.00166 1.96924 A3 2.28679 -0.00376 0.00000 0.00242 0.00240 2.28919 A4 2.02565 0.00259 0.00000 -0.00176 -0.00179 2.02386 A5 2.28402 -0.00331 0.00000 0.00753 0.00744 2.29147 A6 1.97238 0.00072 0.00000 -0.00494 -0.00497 1.96741 A7 1.94925 0.00063 0.00000 0.00663 0.00613 1.95537 A8 2.00153 -0.00007 0.00000 0.00750 0.00718 2.00872 A9 1.79329 -0.00391 0.00000 -0.03328 -0.03311 1.76019 A10 1.97313 0.00112 0.00000 0.02034 0.02031 1.99344 A11 1.74029 -0.00363 0.00000 -0.00844 -0.00848 1.73181 A12 1.98187 0.00517 0.00000 0.00010 -0.00012 1.98175 A13 2.00293 -0.00009 0.00000 0.00442 0.00454 2.00747 A14 1.98901 -0.00040 0.00000 0.01346 0.01340 2.00241 A15 1.97680 0.00611 0.00000 0.00951 0.00936 1.98616 A16 1.95106 0.00096 0.00000 0.00424 0.00387 1.95493 A17 1.74599 -0.00346 0.00000 -0.01239 -0.01246 1.73353 A18 1.76994 -0.00357 0.00000 -0.02584 -0.02568 1.74426 A19 2.00643 -0.00244 0.00000 -0.00737 -0.00785 1.99858 A20 1.98377 0.00187 0.00000 0.00656 0.00548 1.98924 A21 1.96070 0.00096 0.00000 0.01025 0.01016 1.97086 A22 1.86972 -0.00296 0.00000 -0.05153 -0.05163 1.81809 A23 1.68728 0.00251 0.00000 0.03729 0.03738 1.72466 A24 1.93340 -0.00009 0.00000 0.00646 0.00700 1.94040 A25 2.00053 -0.00155 0.00000 -0.00131 -0.00191 1.99863 A26 1.99852 0.00181 0.00000 0.00044 -0.00053 1.99800 A27 1.93580 0.00146 0.00000 0.02357 0.02331 1.95911 A28 1.86079 -0.00361 0.00000 -0.05389 -0.05410 1.80669 A29 1.71220 0.00175 0.00000 0.02646 0.02638 1.73858 A30 1.93477 -0.00007 0.00000 0.00631 0.00662 1.94139 D1 -0.02662 -0.00120 0.00000 0.01138 0.01131 -0.01531 D2 3.05964 -0.00119 0.00000 0.03165 0.03158 3.09122 D3 3.10686 -0.00124 0.00000 0.00546 0.00544 3.11230 D4 -0.09007 -0.00124 0.00000 0.02573 0.02571 -0.06436 D5 -3.09992 0.00058 0.00000 -0.04793 -0.04788 3.13539 D6 -0.93643 -0.00399 0.00000 -0.12002 -0.12022 -1.05665 D7 1.27631 -0.00172 0.00000 -0.09685 -0.09684 1.17946 D8 0.04959 0.00061 0.00000 -0.04216 -0.04216 0.00743 D9 2.21307 -0.00395 0.00000 -0.11425 -0.11449 2.09858 D10 -1.85737 -0.00169 0.00000 -0.09108 -0.09112 -1.94849 D11 -0.04032 0.00072 0.00000 0.02402 0.02414 -0.01618 D12 2.11838 -0.00408 0.00000 -0.05175 -0.05189 2.06650 D13 -1.95919 -0.00148 0.00000 -0.02281 -0.02282 -1.98202 D14 3.04727 0.00077 0.00000 0.04386 0.04396 3.09124 D15 -1.07721 -0.00403 0.00000 -0.03191 -0.03206 -1.10927 D16 1.12840 -0.00142 0.00000 -0.00296 -0.00300 1.12540 D17 -0.17332 -0.00179 0.00000 0.00175 0.00165 -0.17167 D18 -2.45468 -0.00271 0.00000 -0.02218 -0.02237 -2.47705 D19 1.81686 -0.00207 0.00000 -0.00465 -0.00486 1.81199 D20 2.08866 0.00012 0.00000 0.03760 0.03771 2.12637 D21 -0.19270 -0.00081 0.00000 0.01367 0.01369 -0.17901 D22 -2.20435 -0.00016 0.00000 0.03120 0.03120 -2.17315 D23 -2.22801 -0.00042 0.00000 0.04021 0.04016 -2.18785 D24 1.77382 -0.00135 0.00000 0.01627 0.01614 1.78996 D25 -0.23783 -0.00071 0.00000 0.03381 0.03365 -0.20418 D26 -1.94483 -0.00202 0.00000 -0.03968 -0.03953 -1.98437 D27 2.10779 -0.00035 0.00000 0.00443 0.00403 2.11181 D28 0.10604 0.00010 0.00000 0.00300 0.00317 0.10922 D29 2.33075 -0.00034 0.00000 -0.03418 -0.03413 2.29663 D30 0.10019 0.00133 0.00000 0.00994 0.00943 0.10962 D31 -1.90155 0.00178 0.00000 0.00851 0.00858 -1.89297 D32 0.22715 -0.00182 0.00000 -0.05315 -0.05293 0.17422 D33 -2.00342 -0.00015 0.00000 -0.00903 -0.00937 -2.01279 D34 2.27803 0.00030 0.00000 -0.01046 -0.01022 2.26780 D35 0.15245 -0.00209 0.00000 0.00261 0.00270 0.15515 D36 -2.07019 -0.00033 0.00000 0.04166 0.04108 -2.02911 D37 2.22001 -0.00042 0.00000 0.03387 0.03402 2.25403 D38 2.29255 -0.00139 0.00000 0.00477 0.00481 2.29736 D39 0.06992 0.00036 0.00000 0.04381 0.04319 0.11310 D40 -1.92307 0.00027 0.00000 0.03602 0.03613 -1.88695 D41 -1.98610 -0.00246 0.00000 -0.00197 -0.00172 -1.98782 D42 2.07445 -0.00071 0.00000 0.03708 0.03666 2.11111 D43 0.08146 -0.00079 0.00000 0.02928 0.02960 0.11106 Item Value Threshold Converged? Maximum Force 0.004112 0.000450 NO RMS Force 0.001606 0.000300 NO Maximum Displacement 0.131767 0.001800 NO RMS Displacement 0.029506 0.001200 NO Predicted change in Energy=-1.910376D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065770 -1.395613 -0.748686 2 1 0 0.143630 -2.334113 -1.277910 3 6 0 -0.076795 -1.479804 0.561973 4 1 0 -0.115852 -2.479334 0.970182 5 6 0 0.017280 1.628568 0.850669 6 1 0 0.952058 1.927258 1.289922 7 1 0 -0.825221 2.070094 1.354799 8 6 0 -0.041246 1.722697 -0.630752 9 1 0 0.789886 2.231361 -1.087714 10 1 0 -0.984322 2.058448 -1.023239 11 6 0 0.124857 -0.219369 -1.650942 12 1 0 1.041621 -0.144381 -2.213602 13 1 0 -0.736506 -0.141200 -2.296723 14 6 0 -0.157390 -0.429529 1.608118 15 1 0 -1.084046 -0.417603 2.158492 16 1 0 0.692399 -0.449432 2.273629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080241 0.000000 3 C 1.321076 2.040490 0.000000 4 H 2.040084 2.267672 1.080380 0.000000 5 C 3.421398 4.499962 3.123167 4.111795 0.000000 6 H 3.997863 5.040496 3.632701 4.545406 1.075159 7 H 4.150860 5.221768 3.713554 4.620435 1.076522 8 C 3.122375 4.112263 3.417583 4.497290 1.485563 9 H 3.714058 4.614908 4.152752 5.219764 2.172006 10 H 3.620582 4.542216 3.981925 5.031841 2.167841 11 C 1.483613 2.147475 2.554673 3.469247 3.111994 12 H 2.159595 2.544963 3.276893 4.114393 3.685428 13 H 2.147933 2.573225 3.224782 4.065064 3.688679 14 C 2.556882 3.470909 1.484585 2.147181 2.200000 15 H 3.275709 4.121779 2.166033 2.569088 2.666484 16 H 3.228361 4.057906 2.140816 2.544159 2.607429 6 7 8 9 10 6 H 0.000000 7 H 1.784189 0.000000 8 C 2.171977 2.162803 0.000000 9 H 2.402484 2.932652 1.076259 0.000000 10 H 3.019517 2.383382 1.075252 1.783779 0.000000 11 C 3.733758 3.895994 2.200000 2.601070 2.610123 12 H 4.071165 4.595920 2.676564 2.641049 3.220848 13 H 4.471441 4.269813 2.594795 3.069303 2.553748 14 C 2.624227 2.599669 3.107750 3.904507 3.714550 15 H 3.224672 2.627080 3.667179 4.589824 4.032888 16 H 2.585297 3.081466 3.700245 4.300556 4.468802 11 12 13 14 15 11 C 0.000000 12 H 1.078270 0.000000 13 H 1.079393 1.780072 0.000000 14 C 3.278003 4.015530 3.958067 0.000000 15 H 4.001566 4.869119 4.477290 1.077843 0.000000 16 H 3.972064 4.511126 4.798426 1.079557 1.780457 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.471728 -0.655005 -0.028044 2 1 0 2.444457 -1.122843 -0.071014 3 6 0 1.465662 0.665000 0.024781 4 1 0 2.434816 1.142352 0.034507 5 6 0 -1.654853 0.733264 -0.084294 6 1 0 -1.979845 1.086405 -1.046396 7 1 0 -2.132533 1.262172 0.722537 8 6 0 -1.647680 -0.743700 0.075152 9 1 0 -2.121222 -1.289902 -0.722190 10 1 0 -1.958866 -1.093139 1.043254 11 6 0 0.360112 -1.637552 -0.023845 12 1 0 0.326730 -2.265114 -0.900040 13 1 0 0.323484 -2.227041 0.879621 14 6 0 0.346073 1.639885 0.035423 15 1 0 0.293552 2.249945 0.922449 16 1 0 0.323185 2.245812 -0.857757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1002469 3.2367724 1.8991946 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1099465584 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.549951101 A.U. after 14 cycles Convg = 0.6318D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000597352 0.001083193 0.001435033 2 1 -0.000813200 -0.000041790 -0.000283637 3 6 0.000714961 0.001052436 -0.001028286 4 1 0.000658117 0.000033921 0.000301122 5 6 -0.009001658 -0.076849825 0.027200312 6 1 0.000707043 -0.001999070 0.000371294 7 1 0.000275548 -0.000478961 0.001070656 8 6 0.007882237 -0.073361086 -0.037984160 9 1 0.000218363 -0.000283767 -0.000188103 10 1 -0.000405884 -0.001226893 -0.000660086 11 6 -0.009617648 0.072598519 0.038554113 12 1 0.000987829 0.002043754 0.001365013 13 1 0.000582790 -0.000862404 -0.000917417 14 6 0.010553018 0.076727587 -0.029113592 15 1 -0.001241589 0.001782953 -0.001372263 16 1 -0.000902574 -0.000218567 0.001250000 ------------------------------------------------------------------- Cartesian Forces: Max 0.076849825 RMS 0.023867241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.083855029 RMS 0.012650255 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.00205 0.00675 0.00933 0.01035 0.01410 Eigenvalues --- 0.02655 0.02904 0.03703 0.03988 0.04270 Eigenvalues --- 0.04641 0.05523 0.05727 0.07627 0.08421 Eigenvalues --- 0.08651 0.09076 0.09115 0.09816 0.11580 Eigenvalues --- 0.12214 0.15994 0.16044 0.21707 0.21939 Eigenvalues --- 0.22018 0.24456 0.26293 0.28694 0.37221 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37282 0.52339 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D10 D14 D6 D7 1 0.23522 0.23422 -0.22325 0.22140 0.22040 D8 D16 D15 D5 D32 1 0.20991 -0.20977 -0.20656 0.19608 0.19570 RFO step: Lambda0=9.951555843D-06 Lambda=-9.94849156D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02141386 RMS(Int)= 0.00046691 Iteration 2 RMS(Cart)= 0.00046487 RMS(Int)= 0.00013080 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013080 Iteration 1 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04136 0.00012 0.00000 0.00070 0.00070 2.04206 R2 2.49647 -0.00374 0.00000 -0.00104 -0.00106 2.49541 R3 2.80362 -0.00233 0.00000 -0.00381 -0.00384 2.79978 R4 2.04162 0.00006 0.00000 0.00089 0.00089 2.04251 R5 2.80546 -0.00271 0.00000 -0.00721 -0.00720 2.79826 R6 2.03176 0.00021 0.00000 -0.00008 -0.00008 2.03168 R7 2.03433 0.00009 0.00000 -0.00069 -0.00069 2.03364 R8 2.80731 0.00204 0.00000 -0.00941 -0.00940 2.79790 R9 4.15740 -0.08386 0.00000 0.00000 0.00000 4.15740 R10 2.03383 0.00011 0.00000 -0.00015 -0.00015 2.03369 R11 2.03193 0.00021 0.00000 -0.00009 -0.00009 2.03184 R12 4.15740 -0.08362 0.00000 0.00000 0.00000 4.15740 R13 2.03763 0.00027 0.00000 0.00050 0.00050 2.03814 R14 2.03976 0.00002 0.00000 -0.00073 -0.00073 2.03902 R15 2.03683 0.00039 0.00000 0.00089 0.00089 2.03772 R16 2.04007 0.00006 0.00000 -0.00111 -0.00111 2.03895 A1 2.02468 0.00226 0.00000 -0.00116 -0.00113 2.02355 A2 1.96924 0.00191 0.00000 -0.00020 -0.00017 1.96907 A3 2.28919 -0.00417 0.00000 0.00145 0.00136 2.29055 A4 2.02386 0.00247 0.00000 -0.00143 -0.00147 2.02239 A5 2.29147 -0.00442 0.00000 0.00292 0.00284 2.29430 A6 1.96741 0.00194 0.00000 -0.00095 -0.00099 1.96641 A7 1.95537 0.00068 0.00000 0.00480 0.00458 1.95996 A8 2.00872 -0.00097 0.00000 0.00367 0.00351 2.01223 A9 1.76019 -0.00244 0.00000 -0.01861 -0.01858 1.74161 A10 1.99344 0.00007 0.00000 0.01340 0.01338 2.00682 A11 1.73181 -0.00321 0.00000 -0.00936 -0.00943 1.72238 A12 1.98175 0.00562 0.00000 0.00015 0.00020 1.98195 A13 2.00747 -0.00033 0.00000 0.00139 0.00140 2.00887 A14 2.00241 -0.00102 0.00000 0.00982 0.00978 2.01219 A15 1.98616 0.00528 0.00000 0.00295 0.00293 1.98909 A16 1.95493 0.00075 0.00000 0.00317 0.00305 1.95798 A17 1.73353 -0.00289 0.00000 -0.01233 -0.01238 1.72115 A18 1.74426 -0.00189 0.00000 -0.00955 -0.00949 1.73477 A19 1.99858 -0.00118 0.00000 -0.00349 -0.00383 1.99474 A20 1.98924 0.00057 0.00000 0.00285 0.00233 1.99157 A21 1.97086 0.00064 0.00000 0.00826 0.00814 1.97900 A22 1.81809 -0.00118 0.00000 -0.04051 -0.04055 1.77753 A23 1.72466 0.00105 0.00000 0.02863 0.02867 1.75333 A24 1.94040 -0.00002 0.00000 0.00378 0.00411 1.94451 A25 1.99863 -0.00108 0.00000 -0.00136 -0.00160 1.99703 A26 1.99800 0.00032 0.00000 -0.00465 -0.00513 1.99287 A27 1.95911 0.00104 0.00000 0.01997 0.01983 1.97894 A28 1.80669 -0.00098 0.00000 -0.03620 -0.03639 1.77030 A29 1.73858 0.00061 0.00000 0.01822 0.01808 1.75666 A30 1.94139 -0.00007 0.00000 0.00290 0.00308 1.94448 D1 -0.01531 -0.00059 0.00000 0.01395 0.01393 -0.00138 D2 3.09122 -0.00054 0.00000 0.03477 0.03477 3.12599 D3 3.11230 -0.00046 0.00000 0.02256 0.02256 3.13486 D4 -0.06436 -0.00040 0.00000 0.04339 0.04340 -0.02096 D5 3.13539 0.00010 0.00000 -0.03315 -0.03310 3.10228 D6 -1.05665 -0.00195 0.00000 -0.08808 -0.08816 -1.14481 D7 1.17946 -0.00091 0.00000 -0.07282 -0.07281 1.10665 D8 0.00743 -0.00003 0.00000 -0.04155 -0.04151 -0.03408 D9 2.09858 -0.00209 0.00000 -0.09648 -0.09656 2.00202 D10 -1.94849 -0.00104 0.00000 -0.08122 -0.08122 -2.02971 D11 -0.01618 0.00002 0.00000 -0.01169 -0.01167 -0.02784 D12 2.06650 -0.00189 0.00000 -0.06513 -0.06516 2.00134 D13 -1.98202 -0.00077 0.00000 -0.04721 -0.04728 -2.02929 D14 3.09124 0.00009 0.00000 0.00860 0.00864 3.09988 D15 -1.10927 -0.00182 0.00000 -0.04484 -0.04485 -1.15412 D16 1.12540 -0.00070 0.00000 -0.02692 -0.02697 1.09843 D17 -0.17167 -0.00072 0.00000 -0.00152 -0.00154 -0.17322 D18 -2.47705 -0.00044 0.00000 -0.01805 -0.01810 -2.49516 D19 1.81199 -0.00099 0.00000 -0.01451 -0.01460 1.79739 D20 2.12637 -0.00063 0.00000 0.02320 0.02323 2.14960 D21 -0.17901 -0.00035 0.00000 0.00667 0.00667 -0.17234 D22 -2.17315 -0.00090 0.00000 0.01021 0.01017 -2.16297 D23 -2.18785 -0.00092 0.00000 0.02018 0.02015 -2.16770 D24 1.78996 -0.00064 0.00000 0.00365 0.00359 1.79354 D25 -0.20418 -0.00119 0.00000 0.00719 0.00709 -0.19709 D26 -1.98437 -0.00113 0.00000 -0.00393 -0.00387 -1.98824 D27 2.11181 -0.00015 0.00000 0.02917 0.02899 2.14081 D28 0.10922 0.00000 0.00000 0.03059 0.03068 0.13989 D29 2.29663 -0.00027 0.00000 -0.00134 -0.00133 2.29529 D30 0.10962 0.00071 0.00000 0.03176 0.03153 0.14115 D31 -1.89297 0.00086 0.00000 0.03318 0.03321 -1.85976 D32 0.17422 -0.00096 0.00000 -0.01154 -0.01149 0.16273 D33 -2.01279 0.00001 0.00000 0.02156 0.02138 -1.99141 D34 2.26780 0.00017 0.00000 0.02297 0.02306 2.29086 D35 0.15515 -0.00107 0.00000 0.01333 0.01338 0.16852 D36 -2.02911 -0.00018 0.00000 0.04171 0.04142 -1.98769 D37 2.25403 -0.00019 0.00000 0.03927 0.03939 2.29342 D38 2.29736 -0.00076 0.00000 0.00864 0.00867 2.30603 D39 0.11310 0.00013 0.00000 0.03701 0.03672 0.14982 D40 -1.88695 0.00013 0.00000 0.03458 0.03469 -1.85226 D41 -1.98782 -0.00124 0.00000 0.00618 0.00627 -1.98155 D42 2.11111 -0.00035 0.00000 0.03456 0.03432 2.14543 D43 0.11106 -0.00035 0.00000 0.03212 0.03229 0.14335 Item Value Threshold Converged? Maximum Force 0.001761 0.000450 NO RMS Force 0.000627 0.000300 NO Maximum Displacement 0.094423 0.001800 NO RMS Displacement 0.021432 0.001200 NO Predicted change in Energy=-5.246624D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047842 -1.392769 -0.750123 2 1 0 0.093663 -2.332870 -1.280998 3 6 0 -0.064026 -1.475764 0.563022 4 1 0 -0.099539 -2.475983 0.971111 5 6 0 0.014554 1.628912 0.848084 6 1 0 0.953360 1.917043 1.285692 7 1 0 -0.825980 2.055929 1.367000 8 6 0 -0.049779 1.720484 -0.628268 9 1 0 0.783489 2.219796 -1.091427 10 1 0 -0.992644 2.048662 -1.027472 11 6 0 0.118008 -0.219506 -1.652125 12 1 0 1.059211 -0.116570 -2.168631 13 1 0 -0.715132 -0.153488 -2.334600 14 6 0 -0.136415 -0.429870 1.608759 15 1 0 -1.077343 -0.395060 2.134308 16 1 0 0.696854 -0.450898 2.293881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080610 0.000000 3 C 1.320512 2.039585 0.000000 4 H 2.039049 2.264906 1.080850 0.000000 5 C 3.418468 4.498329 3.118725 4.108322 0.000000 6 H 3.989908 5.038724 3.615033 4.528381 1.075118 7 H 4.139963 5.207609 3.701326 4.606807 1.076158 8 C 3.117166 4.108079 3.411067 4.491194 1.480587 9 H 3.702471 4.608532 4.136743 5.204242 2.168435 10 H 3.605964 4.521301 3.976629 5.026369 2.169873 11 C 1.481578 2.145841 2.553075 3.467042 3.111012 12 H 2.159564 2.575298 3.251307 4.094815 3.638486 13 H 2.151398 2.552241 3.250933 4.086644 3.720062 14 C 2.554496 3.467714 1.480777 2.143486 2.200000 15 H 3.252907 4.097643 2.159554 2.576697 2.634971 16 H 3.251814 4.084778 2.150618 2.546552 2.623256 6 7 8 9 10 6 H 0.000000 7 H 1.786604 0.000000 8 C 2.169831 2.167049 0.000000 9 H 2.402335 2.942976 1.076181 0.000000 10 H 3.025721 2.400276 1.075202 1.785504 0.000000 11 C 3.727389 3.896644 2.200000 2.589873 2.601601 12 H 4.009880 4.557892 2.641467 2.587469 3.193835 13 H 4.491935 4.312267 2.620312 3.069823 2.575861 14 C 2.607678 2.590974 3.104162 3.893323 3.718328 15 H 3.192135 2.580561 3.628118 4.550334 3.996974 16 H 2.586385 3.076088 3.716358 4.312821 4.487047 11 12 13 14 15 11 C 0.000000 12 H 1.078535 0.000000 13 H 1.079005 1.782470 0.000000 14 C 3.277552 3.974463 3.995170 0.000000 15 H 3.974513 4.812245 4.490066 1.078313 0.000000 16 H 3.994942 4.489664 4.848194 1.078967 1.782234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471419 -0.650674 0.015190 2 1 0 -2.447185 -1.114776 0.029590 3 6 0 -1.460038 0.669376 -0.017833 4 1 0 -2.428432 1.149311 -0.028386 5 6 0 1.656743 0.726571 0.076217 6 1 0 1.971796 1.085594 1.039401 7 1 0 2.122916 1.262919 -0.731946 8 6 0 1.642941 -0.746063 -0.076418 9 1 0 2.104735 -1.292681 0.727397 10 1 0 1.945378 -1.110663 -1.041642 11 6 0 -0.365813 -1.636814 0.030687 12 1 0 -0.303599 -2.214660 0.939235 13 1 0 -0.345503 -2.271268 -0.841843 14 6 0 -0.341896 1.640126 -0.027983 15 1 0 -0.266072 2.217112 -0.935780 16 1 0 -0.317142 2.273990 0.844814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1039407 3.2483071 1.9037264 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3444258060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.550503806 A.U. after 13 cycles Convg = 0.5890D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083779 -0.000002943 0.000221203 2 1 -0.000136041 0.000096363 -0.000006835 3 6 0.000615875 -0.001033219 -0.000265334 4 1 -0.000107754 0.000146244 -0.000043034 5 6 -0.005606460 -0.078545129 0.029809357 6 1 0.000305036 -0.000355996 -0.000083514 7 1 0.000191127 0.000096643 0.000356457 8 6 0.006199760 -0.073300922 -0.040587563 9 1 -0.000083459 0.000157370 -0.000147061 10 1 -0.000297631 -0.000189442 0.000239058 11 6 -0.006942583 0.073801045 0.039154252 12 1 0.000328368 0.000039493 0.000385215 13 1 0.000251252 0.000077644 -0.000260196 14 6 0.005999535 0.079165386 -0.028758670 15 1 -0.000420659 -0.000220261 -0.000242389 16 1 -0.000212586 0.000067723 0.000229055 ------------------------------------------------------------------- Cartesian Forces: Max 0.079165386 RMS 0.024285324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082701719 RMS 0.012478292 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.00174 0.00508 0.00933 0.01062 0.01445 Eigenvalues --- 0.02647 0.02923 0.03714 0.04059 0.04181 Eigenvalues --- 0.04552 0.05467 0.05681 0.07619 0.08488 Eigenvalues --- 0.08695 0.09088 0.09136 0.09688 0.11553 Eigenvalues --- 0.12177 0.15997 0.16049 0.21696 0.21930 Eigenvalues --- 0.22021 0.24471 0.26305 0.28695 0.37221 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37280 0.52350 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D10 D14 D6 D7 1 0.23349 0.23179 -0.23021 0.22574 0.22404 D16 D15 D8 D5 D11 1 -0.21948 -0.21775 0.20680 0.19904 -0.19147 RFO step: Lambda0=2.850336736D-07 Lambda=-1.14415108D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01186747 RMS(Int)= 0.00007912 Iteration 2 RMS(Cart)= 0.00009480 RMS(Int)= 0.00002105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002105 Iteration 1 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04206 -0.00009 0.00000 -0.00005 -0.00005 2.04201 R2 2.49541 -0.00274 0.00000 0.00035 0.00036 2.49577 R3 2.79978 -0.00151 0.00000 -0.00010 -0.00009 2.79968 R4 2.04251 -0.00015 0.00000 -0.00008 -0.00008 2.04243 R5 2.79826 -0.00115 0.00000 0.00057 0.00058 2.79885 R6 2.03168 0.00014 0.00000 -0.00005 -0.00005 2.03162 R7 2.03364 0.00006 0.00000 -0.00010 -0.00010 2.03354 R8 2.79790 0.00364 0.00000 -0.00001 -0.00002 2.79788 R9 4.15740 -0.08268 0.00000 0.00000 0.00000 4.15740 R10 2.03369 0.00007 0.00000 0.00006 0.00006 2.03375 R11 2.03184 0.00011 0.00000 -0.00014 -0.00014 2.03170 R12 4.15740 -0.08270 0.00000 0.00000 0.00000 4.15740 R13 2.03814 0.00011 0.00000 0.00011 0.00011 2.03824 R14 2.03902 -0.00002 0.00000 -0.00028 -0.00028 2.03875 R15 2.03772 0.00024 0.00000 0.00051 0.00051 2.03823 R16 2.03895 -0.00002 0.00000 -0.00054 -0.00054 2.03842 A1 2.02355 0.00224 0.00000 -0.00032 -0.00031 2.02325 A2 1.96907 0.00215 0.00000 0.00070 0.00071 1.96978 A3 2.29055 -0.00439 0.00000 -0.00037 -0.00040 2.29015 A4 2.02239 0.00247 0.00000 0.00005 0.00003 2.02242 A5 2.29430 -0.00489 0.00000 -0.00116 -0.00121 2.29309 A6 1.96641 0.00242 0.00000 0.00128 0.00126 1.96767 A7 1.95996 0.00066 0.00000 0.00012 0.00011 1.96007 A8 2.01223 -0.00140 0.00000 0.00078 0.00080 2.01303 A9 1.74161 -0.00145 0.00000 0.00260 0.00262 1.74423 A10 2.00682 -0.00051 0.00000 0.00130 0.00130 2.00812 A11 1.72238 -0.00288 0.00000 -0.00430 -0.00425 1.71813 A12 1.98195 0.00568 0.00000 -0.00121 -0.00129 1.98066 A13 2.00887 -0.00043 0.00000 -0.00002 -0.00002 2.00884 A14 2.01219 -0.00141 0.00000 0.00175 0.00176 2.01396 A15 1.98909 0.00486 0.00000 -0.00239 -0.00249 1.98661 A16 1.95798 0.00064 0.00000 0.00019 0.00019 1.95817 A17 1.72115 -0.00256 0.00000 -0.00552 -0.00548 1.71567 A18 1.73477 -0.00096 0.00000 0.00548 0.00551 1.74028 A19 1.99474 -0.00052 0.00000 0.00039 0.00032 1.99506 A20 1.99157 -0.00035 0.00000 -0.00090 -0.00090 1.99067 A21 1.97900 0.00062 0.00000 0.00234 0.00234 1.98134 A22 1.77753 0.00029 0.00000 -0.00656 -0.00654 1.77099 A23 1.75333 -0.00003 0.00000 0.00483 0.00484 1.75817 A24 1.94451 -0.00002 0.00000 -0.00030 -0.00030 1.94421 A25 1.99703 -0.00077 0.00000 0.00019 0.00015 1.99717 A26 1.99287 -0.00039 0.00000 -0.00197 -0.00196 1.99091 A27 1.97894 0.00061 0.00000 0.00287 0.00287 1.98181 A28 1.77030 0.00062 0.00000 -0.00233 -0.00232 1.76798 A29 1.75666 0.00000 0.00000 0.00161 0.00163 1.75828 A30 1.94448 -0.00005 0.00000 -0.00049 -0.00050 1.94398 D1 -0.00138 -0.00042 0.00000 -0.00191 -0.00191 -0.00329 D2 3.12599 -0.00023 0.00000 0.01480 0.01479 3.14078 D3 3.13486 -0.00034 0.00000 0.00027 0.00027 3.13513 D4 -0.02096 -0.00015 0.00000 0.01699 0.01698 -0.00398 D5 3.10228 -0.00021 0.00000 -0.01645 -0.01646 3.08583 D6 -1.14481 -0.00047 0.00000 -0.02546 -0.02547 -1.17028 D7 1.10665 -0.00024 0.00000 -0.02456 -0.02456 1.08210 D8 -0.03408 -0.00029 0.00000 -0.01858 -0.01859 -0.05267 D9 2.00202 -0.00054 0.00000 -0.02759 -0.02760 1.97441 D10 -2.02971 -0.00032 0.00000 -0.02669 -0.02668 -2.05639 D11 -0.02784 -0.00040 0.00000 -0.01433 -0.01433 -0.04217 D12 2.00134 -0.00044 0.00000 -0.01870 -0.01870 1.98264 D13 -2.02929 -0.00030 0.00000 -0.01856 -0.01855 -2.04784 D14 3.09988 -0.00022 0.00000 0.00196 0.00196 3.10184 D15 -1.15412 -0.00025 0.00000 -0.00241 -0.00241 -1.15653 D16 1.09843 -0.00012 0.00000 -0.00227 -0.00226 1.09617 D17 -0.17322 -0.00018 0.00000 -0.01155 -0.01155 -0.18477 D18 -2.49516 0.00084 0.00000 -0.01372 -0.01373 -2.50889 D19 1.79739 -0.00041 0.00000 -0.02039 -0.02039 1.77700 D20 2.14960 -0.00122 0.00000 -0.00912 -0.00910 2.14051 D21 -0.17234 -0.00021 0.00000 -0.01128 -0.01128 -0.18362 D22 -2.16297 -0.00145 0.00000 -0.01796 -0.01794 -2.18091 D23 -2.16770 -0.00138 0.00000 -0.01462 -0.01460 -2.18230 D24 1.79354 -0.00037 0.00000 -0.01678 -0.01678 1.77676 D25 -0.19709 -0.00161 0.00000 -0.02346 -0.02344 -0.22053 D26 -1.98824 -0.00060 0.00000 0.01934 0.01935 -1.96888 D27 2.14081 -0.00013 0.00000 0.02323 0.02324 2.16405 D28 0.13989 -0.00026 0.00000 0.02396 0.02396 0.16386 D29 2.29529 -0.00019 0.00000 0.01969 0.01970 2.31499 D30 0.14115 0.00029 0.00000 0.02358 0.02358 0.16474 D31 -1.85976 0.00016 0.00000 0.02431 0.02431 -1.83545 D32 0.16273 -0.00040 0.00000 0.02133 0.02134 0.18407 D33 -1.99141 0.00008 0.00000 0.02522 0.02522 -1.96619 D34 2.29086 -0.00006 0.00000 0.02595 0.02595 2.31681 D35 0.16852 -0.00054 0.00000 0.02484 0.02484 0.19336 D36 -1.98769 -0.00002 0.00000 0.03020 0.03019 -1.95750 D37 2.29342 -0.00007 0.00000 0.03096 0.03096 2.32438 D38 2.30603 -0.00040 0.00000 0.02027 0.02028 2.32631 D39 0.14982 0.00012 0.00000 0.02563 0.02563 0.17545 D40 -1.85226 0.00007 0.00000 0.02639 0.02640 -1.82586 D41 -1.98155 -0.00060 0.00000 0.02041 0.02042 -1.96113 D42 2.14543 -0.00008 0.00000 0.02577 0.02577 2.17119 D43 0.14335 -0.00014 0.00000 0.02653 0.02654 0.16989 Item Value Threshold Converged? Maximum Force 0.001226 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.037146 0.001800 NO RMS Displacement 0.011873 0.001200 NO Predicted change in Energy=-5.675675D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046287 -1.392922 -0.750218 2 1 0 0.083519 -2.332959 -1.281821 3 6 0 -0.060033 -1.476390 0.563552 4 1 0 -0.101990 -2.476664 0.970789 5 6 0 0.022838 1.628690 0.847110 6 1 0 0.968912 1.910901 1.272690 7 1 0 -0.808441 2.058589 1.378297 8 6 0 -0.060839 1.720282 -0.628257 9 1 0 0.763832 2.224120 -1.101861 10 1 0 -1.010356 2.041393 -1.017108 11 6 0 0.122259 -0.219007 -1.650818 12 1 0 1.071649 -0.109087 -2.150754 13 1 0 -0.699002 -0.157076 -2.347691 14 6 0 -0.137051 -0.429275 1.608174 15 1 0 -1.083681 -0.390966 2.123703 16 1 0 0.688220 -0.451581 2.302429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080583 0.000000 3 C 1.320705 2.039539 0.000000 4 H 2.039202 2.264799 1.080810 0.000000 5 C 3.417915 4.497854 3.119101 4.109112 0.000000 6 H 3.982290 5.031878 3.610449 4.526444 1.075089 7 H 4.144160 5.211287 3.704051 4.607998 1.076103 8 C 3.117433 4.108132 3.411616 4.491436 1.480574 9 H 3.704257 4.611094 4.140789 5.209884 2.168433 10 H 3.603088 4.516812 3.971951 5.018934 2.170974 11 C 1.481529 2.146265 2.552974 3.467005 3.108620 12 H 2.158958 2.584000 3.243097 4.089850 3.620368 13 H 2.152833 2.546152 3.259479 4.092581 3.730518 14 C 2.554259 3.467670 1.481086 2.144595 2.200000 15 H 3.246562 4.090389 2.158720 2.577414 2.633074 16 H 3.258351 4.092932 2.152628 2.549246 2.624540 6 7 8 9 10 6 H 0.000000 7 H 1.786602 0.000000 8 C 2.170327 2.167861 0.000000 9 H 2.403884 2.941196 1.076214 0.000000 10 H 3.029473 2.403962 1.075128 1.785586 0.000000 11 C 3.714866 3.902459 2.200000 2.584926 2.606495 12 H 3.976289 4.548380 2.635738 2.576584 3.200697 13 H 4.490615 4.336373 2.624534 3.059750 2.588563 14 C 2.610005 2.587097 3.102906 3.898254 3.709308 15 H 3.199367 2.575209 3.616194 4.544914 3.973215 16 H 2.592387 3.065120 3.723842 4.330622 4.485466 11 12 13 14 15 11 C 0.000000 12 H 1.078591 0.000000 13 H 1.078859 1.782215 0.000000 14 C 3.276047 3.961441 4.004840 0.000000 15 H 3.966216 4.795402 4.494001 1.078586 0.000000 16 H 4.000320 4.482762 4.861556 1.078684 1.781923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470814 -0.652352 0.013279 2 1 0 -2.446002 -1.117790 0.019091 3 6 0 -1.461394 0.668011 -0.015281 4 1 0 -2.430425 1.146354 -0.033082 5 6 0 1.655564 0.727104 0.084074 6 1 0 1.963063 1.075314 1.053616 7 1 0 2.125115 1.274778 -0.714406 8 6 0 1.643685 -0.743556 -0.086574 9 1 0 2.109628 -1.299174 0.708676 10 1 0 1.940607 -1.097424 -1.057406 11 6 0 -0.363352 -1.636194 0.035898 12 1 0 -0.292714 -2.197673 0.954109 13 1 0 -0.347123 -2.286110 -0.825079 14 6 0 -0.343211 1.639118 -0.030523 15 1 0 -0.264903 2.205536 -0.945063 16 1 0 -0.320113 2.283404 0.834302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1061365 3.2477993 1.9047381 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3575587748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.550603462 A.U. after 11 cycles Convg = 0.6053D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050174 -0.000069812 0.000507713 2 1 0.000065652 0.000124286 -0.000054367 3 6 -0.000452276 -0.000753837 -0.000541772 4 1 0.000030076 0.000184940 0.000039349 5 6 -0.005925760 -0.078684267 0.029848649 6 1 0.000329045 -0.000400055 -0.000145132 7 1 0.000167634 0.000340806 0.000250443 8 6 0.006868841 -0.073433032 -0.040511601 9 1 -0.000161670 0.000409454 -0.000045213 10 1 -0.000383117 -0.000352270 0.000293154 11 6 -0.007004186 0.073927578 0.039059790 12 1 0.000281692 -0.000153016 0.000231349 13 1 0.000087654 0.000105431 -0.000121122 14 6 0.006261755 0.079021272 -0.028771309 15 1 -0.000261110 -0.000425637 -0.000204747 16 1 0.000045597 0.000158158 0.000164816 ------------------------------------------------------------------- Cartesian Forces: Max 0.079021272 RMS 0.024303806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082679718 RMS 0.012476469 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.00167 -0.00048 0.01026 0.01201 0.01484 Eigenvalues --- 0.02642 0.02930 0.03727 0.04060 0.04175 Eigenvalues --- 0.04544 0.05459 0.05676 0.07624 0.08485 Eigenvalues --- 0.08679 0.09094 0.09143 0.09673 0.11558 Eigenvalues --- 0.12166 0.15998 0.16051 0.21622 0.21880 Eigenvalues --- 0.22024 0.24463 0.26274 0.28691 0.37221 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37278 0.52342 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D10 D6 D7 D14 1 0.23423 0.23220 0.22667 0.22464 -0.21797 D8 D16 D15 D5 D11 1 0.21076 -0.21066 -0.21052 0.20320 -0.19800 RFO step: Lambda0=9.199459038D-06 Lambda=-1.05429127D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.299 Iteration 1 RMS(Cart)= 0.02927255 RMS(Int)= 0.00046480 Iteration 2 RMS(Cart)= 0.00058836 RMS(Int)= 0.00014098 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00014098 Iteration 1 RMS(Cart)= 0.00001335 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04201 -0.00008 0.00000 0.00006 0.00006 2.04206 R2 2.49577 -0.00294 0.00000 0.00033 0.00048 2.49625 R3 2.79968 -0.00154 0.00000 -0.00104 -0.00094 2.79875 R4 2.04243 -0.00016 0.00000 0.00000 0.00000 2.04243 R5 2.79885 -0.00137 0.00000 -0.00317 -0.00308 2.79577 R6 2.03162 0.00013 0.00000 -0.00052 -0.00052 2.03111 R7 2.03354 0.00013 0.00000 0.00039 0.00039 2.03393 R8 2.79788 0.00349 0.00000 -0.00495 -0.00509 2.79279 R9 4.15740 -0.08266 0.00000 0.00000 0.00000 4.15740 R10 2.03375 0.00009 0.00000 0.00024 0.00024 2.03399 R11 2.03170 0.00013 0.00000 -0.00054 -0.00054 2.03115 R12 4.15740 -0.08268 0.00000 0.00000 0.00000 4.15740 R13 2.03824 0.00013 0.00000 0.00000 0.00000 2.03824 R14 2.03875 0.00002 0.00000 0.00005 0.00005 2.03880 R15 2.03823 0.00012 0.00000 -0.00018 -0.00018 2.03805 R16 2.03842 0.00014 0.00000 0.00024 0.00024 2.03866 A1 2.02325 0.00231 0.00000 0.00050 0.00053 2.02378 A2 1.96978 0.00208 0.00000 0.00068 0.00071 1.97050 A3 2.29015 -0.00439 0.00000 -0.00116 -0.00125 2.28891 A4 2.02242 0.00249 0.00000 0.00031 0.00034 2.02276 A5 2.29309 -0.00477 0.00000 0.00025 0.00014 2.29323 A6 1.96767 0.00228 0.00000 -0.00054 -0.00051 1.96717 A7 1.96007 0.00069 0.00000 0.00056 0.00048 1.96055 A8 2.01303 -0.00152 0.00000 -0.00037 -0.00022 2.01280 A9 1.74423 -0.00129 0.00000 0.00762 0.00784 1.75207 A10 2.00812 -0.00050 0.00000 0.00006 0.00016 2.00828 A11 1.71813 -0.00287 0.00000 -0.00242 -0.00213 1.71600 A12 1.98066 0.00564 0.00000 -0.00510 -0.00580 1.97486 A13 2.00884 -0.00046 0.00000 -0.00108 -0.00100 2.00784 A14 2.01396 -0.00149 0.00000 0.00153 0.00168 2.01564 A15 1.98661 0.00489 0.00000 -0.00385 -0.00455 1.98206 A16 1.95817 0.00067 0.00000 -0.00011 -0.00018 1.95799 A17 1.71567 -0.00253 0.00000 -0.00494 -0.00467 1.71100 A18 1.74028 -0.00091 0.00000 0.00851 0.00873 1.74901 A19 1.99506 -0.00060 0.00000 -0.00250 -0.00281 1.99225 A20 1.99067 -0.00040 0.00000 0.00269 0.00278 1.99345 A21 1.98134 0.00060 0.00000 -0.00046 -0.00040 1.98093 A22 1.77099 0.00051 0.00000 -0.00124 -0.00116 1.76983 A23 1.75817 -0.00010 0.00000 0.00223 0.00235 1.76052 A24 1.94421 -0.00001 0.00000 -0.00100 -0.00103 1.94319 A25 1.99717 -0.00081 0.00000 -0.00202 -0.00236 1.99481 A26 1.99091 -0.00054 0.00000 -0.00042 -0.00034 1.99057 A27 1.98181 0.00070 0.00000 0.00265 0.00272 1.98453 A28 1.76798 0.00080 0.00000 0.00121 0.00131 1.76929 A29 1.75828 -0.00010 0.00000 -0.00047 -0.00035 1.75794 A30 1.94398 -0.00002 0.00000 -0.00123 -0.00126 1.94271 D1 -0.00329 -0.00038 0.00000 0.00998 0.01000 0.00671 D2 3.14078 -0.00041 0.00000 -0.00158 -0.00155 3.13924 D3 3.13513 -0.00027 0.00000 0.01618 0.01620 -3.13186 D4 -0.00398 -0.00029 0.00000 0.00463 0.00465 0.00067 D5 3.08583 -0.00026 0.00000 -0.00975 -0.00971 3.07611 D6 -1.17028 -0.00031 0.00000 -0.01123 -0.01126 -1.18154 D7 1.08210 -0.00013 0.00000 -0.01059 -0.01054 1.07156 D8 -0.05267 -0.00038 0.00000 -0.01580 -0.01576 -0.06843 D9 1.97441 -0.00043 0.00000 -0.01728 -0.01731 1.95711 D10 -2.05639 -0.00025 0.00000 -0.01665 -0.01659 -2.07299 D11 -0.04217 -0.00031 0.00000 -0.02032 -0.02031 -0.06248 D12 1.98264 -0.00023 0.00000 -0.02049 -0.02053 1.96211 D13 -2.04784 -0.00011 0.00000 -0.02018 -0.02013 -2.06797 D14 3.10184 -0.00033 0.00000 -0.03159 -0.03157 3.07027 D15 -1.15653 -0.00025 0.00000 -0.03176 -0.03180 -1.18833 D16 1.09617 -0.00013 0.00000 -0.03145 -0.03139 1.06477 D17 -0.18477 -0.00030 0.00000 -0.05073 -0.05073 -0.23550 D18 -2.50889 0.00079 0.00000 -0.05105 -0.05119 -2.56008 D19 1.77700 -0.00051 0.00000 -0.06049 -0.06052 1.71649 D20 2.14051 -0.00144 0.00000 -0.05019 -0.05005 2.09046 D21 -0.18362 -0.00035 0.00000 -0.05051 -0.05051 -0.23413 D22 -2.18091 -0.00165 0.00000 -0.05995 -0.05983 -2.24074 D23 -2.18230 -0.00161 0.00000 -0.05675 -0.05663 -2.23893 D24 1.77676 -0.00052 0.00000 -0.05707 -0.05709 1.71967 D25 -0.22053 -0.00182 0.00000 -0.06651 -0.06641 -0.28694 D26 -1.96888 -0.00068 0.00000 0.05786 0.05789 -1.91099 D27 2.16405 -0.00013 0.00000 0.05864 0.05869 2.22273 D28 0.16386 -0.00032 0.00000 0.05973 0.05975 0.22360 D29 2.31499 -0.00034 0.00000 0.05604 0.05604 2.37103 D30 0.16474 0.00022 0.00000 0.05683 0.05684 0.22157 D31 -1.83545 0.00003 0.00000 0.05791 0.05789 -1.77756 D32 0.18407 -0.00053 0.00000 0.05972 0.05970 0.24377 D33 -1.96619 0.00002 0.00000 0.06050 0.06050 -1.90569 D34 2.31681 -0.00016 0.00000 0.06159 0.06155 2.37837 D35 0.19336 -0.00049 0.00000 0.05634 0.05634 0.24970 D36 -1.95750 -0.00002 0.00000 0.05523 0.05524 -1.90226 D37 2.32438 -0.00014 0.00000 0.05597 0.05595 2.38033 D38 2.32631 -0.00039 0.00000 0.05029 0.05030 2.37662 D39 0.17545 0.00008 0.00000 0.04919 0.04920 0.22465 D40 -1.82586 -0.00003 0.00000 0.04993 0.04992 -1.77594 D41 -1.96113 -0.00055 0.00000 0.05095 0.05098 -1.91015 D42 2.17119 -0.00008 0.00000 0.04984 0.04988 2.22108 D43 0.16989 -0.00019 0.00000 0.05058 0.05060 0.22049 Item Value Threshold Converged? Maximum Force 0.001089 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.103220 0.001800 NO RMS Displacement 0.029336 0.001200 NO Predicted change in Energy=-2.418715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049290 -1.391755 -0.750099 2 1 0 0.094329 -2.331862 -1.281037 3 6 0 -0.066630 -1.474471 0.563160 4 1 0 -0.098009 -2.474395 0.972200 5 6 0 0.047447 1.626320 0.844344 6 1 0 1.014563 1.884138 1.236064 7 1 0 -0.753819 2.078515 1.402851 8 6 0 -0.084278 1.717232 -0.624843 9 1 0 0.713404 2.241495 -1.122191 10 1 0 -1.052206 2.015173 -0.984881 11 6 0 0.134100 -0.217644 -1.648838 12 1 0 1.091751 -0.097262 -2.130260 13 1 0 -0.673499 -0.162647 -2.362108 14 6 0 -0.153911 -0.428028 1.605335 15 1 0 -1.111146 -0.378814 2.099723 16 1 0 0.654738 -0.457947 2.318793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080613 0.000000 3 C 1.320957 2.040120 0.000000 4 H 2.039637 2.265918 1.080808 0.000000 5 C 3.413361 4.492956 3.115603 4.105286 0.000000 6 H 3.950706 4.995727 3.591940 4.506024 1.074815 7 H 4.162086 5.232021 3.714973 4.620016 1.076308 8 C 3.114375 4.105807 3.405676 4.485584 1.477879 9 H 3.712144 4.617801 4.154186 5.223455 2.165456 10 H 3.588256 4.505438 3.942767 4.989678 2.169450 11 C 1.481034 2.146341 2.552027 3.466502 3.102205 12 H 2.160390 2.590264 3.239299 4.085529 3.592990 13 H 2.152140 2.542395 3.262877 4.097924 3.741859 14 C 2.553063 3.466605 1.479456 2.142803 2.200000 15 H 3.239467 4.086210 2.156967 2.586352 2.634175 16 H 3.264455 4.096877 2.153124 2.538899 2.624304 6 7 8 9 10 6 H 0.000000 7 H 1.786834 0.000000 8 C 2.167553 2.165722 0.000000 9 H 2.404115 2.924918 1.076339 0.000000 10 H 3.036660 2.407138 1.074841 1.785345 0.000000 11 C 3.676325 3.920913 2.200000 2.580759 2.614122 12 H 3.906923 4.541257 2.634713 2.574711 3.220378 13 H 4.470540 4.382257 2.626636 3.039868 2.604434 14 C 2.616831 2.585276 3.095268 3.913820 3.672246 15 H 3.222654 2.579105 3.587635 4.536049 3.905052 16 H 2.605214 3.042470 3.733971 4.373877 4.465899 11 12 13 14 15 11 C 0.000000 12 H 1.078590 0.000000 13 H 1.078886 1.781611 0.000000 14 C 3.273661 3.951677 4.010113 0.000000 15 H 3.953268 4.777529 4.488452 1.078490 0.000000 16 H 4.008854 4.484992 4.874655 1.078810 1.781180 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470145 -0.651474 0.015938 2 1 0 -2.445717 -1.116041 0.028730 3 6 0 -1.459038 0.668982 -0.018699 4 1 0 -2.427295 1.149186 -0.024159 5 6 0 1.653438 0.721591 0.110559 6 1 0 1.934764 1.033708 1.099834 7 1 0 2.147128 1.294833 -0.655014 8 6 0 1.640373 -0.739436 -0.111601 9 1 0 2.125027 -1.320947 0.653553 10 1 0 1.915654 -1.059449 -1.100082 11 6 0 -0.363087 -1.634873 0.044409 12 1 0 -0.280766 -2.181682 0.970465 13 1 0 -0.355802 -2.299164 -0.805684 14 6 0 -0.340968 1.637568 -0.042183 15 1 0 -0.253203 2.185211 -0.967130 16 1 0 -0.323228 2.300199 0.808954 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1122755 3.2526718 1.9103006 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5061502851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.550844540 A.U. after 11 cycles Convg = 0.4780D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000469289 -0.000342804 0.000941861 2 1 0.000242699 0.000131931 0.000035562 3 6 0.000855625 -0.001571056 -0.001217120 4 1 -0.000705806 0.000091517 -0.000152530 5 6 -0.007521150 -0.078823888 0.031194885 6 1 0.000490765 -0.000618039 0.000072755 7 1 0.000265422 0.000445764 0.000340392 8 6 0.008222656 -0.073222654 -0.042110752 9 1 -0.000235342 0.000636450 -0.000175571 10 1 -0.000606678 -0.000594960 0.000194326 11 6 -0.008964034 0.074337876 0.038829143 12 1 0.000377546 -0.000551566 0.000320816 13 1 0.000011658 0.000398448 -0.000052710 14 6 0.007429444 0.080001762 -0.028027490 15 1 -0.000408670 -0.000292706 -0.000134483 16 1 0.000076574 -0.000026076 -0.000059084 ------------------------------------------------------------------- Cartesian Forces: Max 0.080001762 RMS 0.024499296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082809069 RMS 0.012506727 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 Eigenvalues --- -0.00167 -0.00104 0.01022 0.01159 0.01518 Eigenvalues --- 0.02649 0.02962 0.03751 0.04072 0.04186 Eigenvalues --- 0.04556 0.05454 0.05678 0.07585 0.08432 Eigenvalues --- 0.08636 0.09076 0.09121 0.09636 0.11539 Eigenvalues --- 0.12140 0.15998 0.16051 0.21495 0.21757 Eigenvalues --- 0.22021 0.24452 0.26258 0.28679 0.37220 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37278 0.52311 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D10 D6 D14 D7 1 0.23162 0.22831 0.22420 -0.22343 0.22089 D15 D16 D8 D11 D5 1 -0.21464 -0.21398 0.20601 -0.19944 0.19859 RFO step: Lambda0=9.077968157D-07 Lambda=-1.71844152D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.300 Iteration 1 RMS(Cart)= 0.02992111 RMS(Int)= 0.00049899 Iteration 2 RMS(Cart)= 0.00062754 RMS(Int)= 0.00014919 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00014919 Iteration 1 RMS(Cart)= 0.00001475 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04206 -0.00012 0.00000 -0.00014 -0.00014 2.04192 R2 2.49625 -0.00326 0.00000 -0.00023 -0.00006 2.49618 R3 2.79875 -0.00119 0.00000 0.00134 0.00144 2.80019 R4 2.04243 -0.00012 0.00000 0.00001 0.00001 2.04245 R5 2.79577 -0.00036 0.00000 0.00380 0.00392 2.79969 R6 2.03111 0.00032 0.00000 0.00027 0.00027 2.03137 R7 2.03393 0.00017 0.00000 0.00050 0.00050 2.03442 R8 2.79279 0.00512 0.00000 0.00414 0.00399 2.79678 R9 4.15740 -0.08281 0.00000 0.00000 0.00000 4.15740 R10 2.03399 0.00022 0.00000 0.00071 0.00071 2.03469 R11 2.03115 0.00032 0.00000 0.00023 0.00023 2.03138 R12 4.15740 -0.08279 0.00000 0.00000 0.00000 4.15740 R13 2.03824 0.00013 0.00000 0.00020 0.00020 2.03844 R14 2.03880 0.00005 0.00000 0.00002 0.00002 2.03882 R15 2.03805 0.00029 0.00000 0.00054 0.00054 2.03859 R16 2.03866 0.00002 0.00000 -0.00027 -0.00027 2.03838 A1 2.02378 0.00222 0.00000 -0.00019 -0.00014 2.02364 A2 1.97050 0.00212 0.00000 0.00104 0.00108 1.97158 A3 2.28891 -0.00434 0.00000 -0.00084 -0.00094 2.28797 A4 2.02276 0.00242 0.00000 -0.00043 -0.00043 2.02233 A5 2.29323 -0.00492 0.00000 -0.00127 -0.00139 2.29184 A6 1.96717 0.00251 0.00000 0.00182 0.00182 1.96899 A7 1.96055 0.00063 0.00000 0.00002 -0.00007 1.96049 A8 2.01280 -0.00152 0.00000 0.00238 0.00254 2.01534 A9 1.75207 -0.00114 0.00000 0.00684 0.00706 1.75912 A10 2.00828 -0.00032 0.00000 0.00014 0.00022 2.00850 A11 1.71600 -0.00312 0.00000 -0.00327 -0.00297 1.71303 A12 1.97486 0.00557 0.00000 -0.00661 -0.00733 1.96752 A13 2.00784 -0.00022 0.00000 0.00098 0.00106 2.00890 A14 2.01564 -0.00157 0.00000 0.00154 0.00171 2.01735 A15 1.98206 0.00468 0.00000 -0.00692 -0.00766 1.97440 A16 1.95799 0.00063 0.00000 0.00012 0.00004 1.95803 A17 1.71100 -0.00268 0.00000 -0.00382 -0.00351 1.70749 A18 1.74901 -0.00070 0.00000 0.00760 0.00783 1.75684 A19 1.99225 -0.00035 0.00000 -0.00168 -0.00205 1.99020 A20 1.99345 -0.00091 0.00000 -0.00066 -0.00057 1.99288 A21 1.98093 0.00090 0.00000 0.00065 0.00072 1.98165 A22 1.76983 0.00077 0.00000 0.00123 0.00134 1.77118 A23 1.76052 -0.00047 0.00000 0.00018 0.00030 1.76082 A24 1.94319 0.00009 0.00000 0.00039 0.00035 1.94353 A25 1.99481 -0.00070 0.00000 -0.00191 -0.00223 1.99258 A26 1.99057 -0.00054 0.00000 0.00130 0.00138 1.99195 A27 1.98453 0.00058 0.00000 -0.00123 -0.00117 1.98336 A28 1.76929 0.00072 0.00000 0.00216 0.00226 1.77155 A29 1.75794 -0.00006 0.00000 -0.00067 -0.00057 1.75737 A30 1.94271 0.00005 0.00000 0.00041 0.00038 1.94310 D1 0.00671 -0.00081 0.00000 -0.01098 -0.01097 -0.00426 D2 3.13924 -0.00043 0.00000 0.00736 0.00735 -3.13659 D3 -3.13186 -0.00080 0.00000 -0.01506 -0.01506 3.13627 D4 0.00067 -0.00042 0.00000 0.00328 0.00327 0.00394 D5 3.07611 -0.00038 0.00000 -0.02396 -0.02396 3.05215 D6 -1.18154 -0.00028 0.00000 -0.02404 -0.02409 -1.20562 D7 1.07156 -0.00015 0.00000 -0.02349 -0.02344 1.04811 D8 -0.06843 -0.00038 0.00000 -0.01998 -0.01998 -0.08840 D9 1.95711 -0.00028 0.00000 -0.02006 -0.02010 1.93701 D10 -2.07299 -0.00016 0.00000 -0.01951 -0.01946 -2.09244 D11 -0.06248 -0.00054 0.00000 -0.01518 -0.01518 -0.07766 D12 1.96211 -0.00050 0.00000 -0.01278 -0.01282 1.94929 D13 -2.06797 -0.00039 0.00000 -0.01213 -0.01208 -2.08005 D14 3.07027 -0.00017 0.00000 0.00270 0.00270 3.07297 D15 -1.18833 -0.00013 0.00000 0.00510 0.00506 -1.18327 D16 1.06477 -0.00002 0.00000 0.00576 0.00580 1.07058 D17 -0.23550 -0.00047 0.00000 -0.05264 -0.05264 -0.28813 D18 -2.56008 0.00051 0.00000 -0.05558 -0.05573 -2.61581 D19 1.71649 -0.00088 0.00000 -0.06160 -0.06161 1.65488 D20 2.09046 -0.00150 0.00000 -0.04987 -0.04972 2.04074 D21 -0.23413 -0.00052 0.00000 -0.05281 -0.05282 -0.28694 D22 -2.24074 -0.00191 0.00000 -0.05883 -0.05869 -2.29943 D23 -2.23893 -0.00193 0.00000 -0.05844 -0.05830 -2.29722 D24 1.71967 -0.00095 0.00000 -0.06138 -0.06139 1.65828 D25 -0.28694 -0.00234 0.00000 -0.06740 -0.06727 -0.35421 D26 -1.91099 -0.00083 0.00000 0.05285 0.05290 -1.85810 D27 2.22273 -0.00027 0.00000 0.05084 0.05089 2.27362 D28 0.22360 -0.00052 0.00000 0.04995 0.04998 0.27358 D29 2.37103 -0.00037 0.00000 0.05203 0.05204 2.42307 D30 0.22157 0.00019 0.00000 0.05002 0.05004 0.27161 D31 -1.77756 -0.00007 0.00000 0.04914 0.04913 -1.72843 D32 0.24377 -0.00058 0.00000 0.05671 0.05670 0.30046 D33 -1.90569 -0.00002 0.00000 0.05470 0.05469 -1.85100 D34 2.37837 -0.00027 0.00000 0.05381 0.05378 2.43214 D35 0.24970 -0.00079 0.00000 0.06090 0.06088 0.31058 D36 -1.90226 -0.00001 0.00000 0.06179 0.06178 -1.84048 D37 2.38033 -0.00019 0.00000 0.06095 0.06091 2.44124 D38 2.37662 -0.00061 0.00000 0.05672 0.05674 2.43335 D39 0.22465 0.00017 0.00000 0.05762 0.05763 0.28229 D40 -1.77594 -0.00001 0.00000 0.05678 0.05676 -1.71917 D41 -1.91015 -0.00083 0.00000 0.05765 0.05770 -1.85245 D42 2.22108 -0.00004 0.00000 0.05854 0.05860 2.27968 D43 0.22049 -0.00022 0.00000 0.05770 0.05773 0.27821 Item Value Threshold Converged? Maximum Force 0.002743 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.109702 0.001800 NO RMS Displacement 0.030010 0.001200 NO Predicted change in Energy=-3.710576D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056617 -1.391121 -0.749628 2 1 0 0.099301 -2.331036 -1.280946 3 6 0 -0.069385 -1.474251 0.562642 4 1 0 -0.120909 -2.474420 0.969051 5 6 0 0.071237 1.625029 0.842499 6 1 0 1.056686 1.860635 1.201541 7 1 0 -0.700497 2.095285 1.427554 8 6 0 -0.110365 1.714837 -0.623559 9 1 0 0.655352 2.262642 -1.145957 10 1 0 -1.097794 1.982549 -0.953493 11 6 0 0.151112 -0.215293 -1.646413 12 1 0 1.118879 -0.085909 -2.104962 13 1 0 -0.640083 -0.166885 -2.378318 14 6 0 -0.165457 -0.425215 1.604386 15 1 0 -1.130178 -0.366596 2.083593 16 1 0 0.631606 -0.462204 2.330224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080538 0.000000 3 C 1.320924 2.039940 0.000000 4 H 2.039341 2.265290 1.080816 0.000000 5 C 3.410607 4.490018 3.115065 4.105901 0.000000 6 H 3.921876 4.964820 3.577386 4.498165 1.074957 7 H 4.179518 5.250521 3.726655 4.629077 1.076570 8 C 3.112997 4.104291 3.402798 4.481785 1.479990 9 H 3.723647 4.629179 4.172400 5.245532 2.168340 10 H 3.571537 4.488573 3.912257 4.951268 2.172565 11 C 1.481798 2.147702 2.552160 3.466743 3.096425 12 H 2.160766 2.599834 3.233508 4.085538 3.565444 13 H 2.153317 2.536624 3.268661 4.098675 3.753744 14 C 2.554148 3.468053 1.481531 2.145897 2.200000 15 H 3.238098 4.085434 2.159971 2.589160 2.636339 16 H 3.267872 4.100785 2.154060 2.543243 2.623716 6 7 8 9 10 6 H 0.000000 7 H 1.787130 0.000000 8 C 2.171234 2.167963 0.000000 9 H 2.415248 2.913639 1.076713 0.000000 10 H 3.049725 2.416596 1.074962 1.785782 0.000000 11 C 3.638734 3.938690 2.200000 2.577766 2.621148 12 H 3.837429 4.532814 2.635959 2.578806 3.243153 13 H 4.450309 4.427835 2.626910 3.016532 2.619102 14 C 2.623172 2.582723 3.089757 3.932263 3.634464 15 H 3.243602 2.583771 3.563854 4.531115 3.839717 16 H 2.617289 3.021599 3.743643 4.416921 4.444147 11 12 13 14 15 11 C 0.000000 12 H 1.078694 0.000000 13 H 1.078896 1.781917 0.000000 14 C 3.272916 3.940039 4.019195 0.000000 15 H 3.946840 4.762461 4.493187 1.078778 0.000000 16 H 4.013164 4.477713 4.886182 1.078666 1.781531 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.470189 -0.650647 0.019846 2 1 0 -2.445889 -1.114865 0.028457 3 6 0 -1.458663 0.669587 -0.021255 4 1 0 -2.426957 1.149116 -0.046174 5 6 0 1.652059 0.716931 0.136214 6 1 0 1.908481 0.994016 1.142695 7 1 0 2.166309 1.315206 -0.596327 8 6 0 1.637522 -0.737065 -0.139567 9 1 0 2.143223 -1.345564 0.590712 10 1 0 1.885215 -1.021129 -1.146294 11 6 0 -0.361962 -1.633628 0.055977 12 1 0 -0.269913 -2.161581 0.992125 13 1 0 -0.362622 -2.314698 -0.780779 14 6 0 -0.337371 1.637470 -0.050262 15 1 0 -0.240436 2.172313 -0.982093 16 1 0 -0.325782 2.311306 0.791955 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1123542 3.2534949 1.9140932 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5011561753 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.551192758 A.U. after 11 cycles Convg = 0.2483D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000241931 -0.000064892 0.000859100 2 1 0.000206602 0.000157441 -0.000070024 3 6 -0.000819989 -0.000886898 -0.000803211 4 1 -0.000029910 0.000237316 0.000101753 5 6 -0.009167175 -0.078994040 0.030316032 6 1 0.000445693 -0.000754039 -0.000282432 7 1 0.000334288 0.000656337 0.000191574 8 6 0.010203953 -0.073461156 -0.041246899 9 1 -0.000366770 0.000825461 0.000113298 10 1 -0.000553995 -0.000811122 0.000448610 11 6 -0.010003059 0.074250047 0.039115257 12 1 0.000305892 -0.000370120 0.000282659 13 1 0.000040521 0.000201011 -0.000012416 14 6 0.009290195 0.079451383 -0.028769485 15 1 -0.000249230 -0.000520781 -0.000311251 16 1 0.000121053 0.000084052 0.000067436 ------------------------------------------------------------------- Cartesian Forces: Max 0.079451383 RMS 0.024504272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.083090024 RMS 0.012551430 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.00165 -0.00113 0.01038 0.01177 0.01519 Eigenvalues --- 0.02660 0.02995 0.03792 0.04082 0.04193 Eigenvalues --- 0.04565 0.05457 0.05684 0.07547 0.08381 Eigenvalues --- 0.08580 0.09055 0.09101 0.09591 0.11516 Eigenvalues --- 0.12103 0.15998 0.16053 0.21337 0.21607 Eigenvalues --- 0.22018 0.24439 0.26238 0.28666 0.37220 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37278 0.52275 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D9 D10 D6 D14 D7 1 0.23326 0.22851 0.22672 -0.22405 0.22196 D15 D16 D8 D5 D11 1 -0.21585 -0.21423 0.20633 0.19978 -0.19782 RFO step: Lambda0=2.069648879D-09 Lambda=-1.93473810D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.300 Iteration 1 RMS(Cart)= 0.03052651 RMS(Int)= 0.00052930 Iteration 2 RMS(Cart)= 0.00065410 RMS(Int)= 0.00015590 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00015590 Iteration 1 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04192 -0.00009 0.00000 -0.00008 -0.00008 2.04184 R2 2.49618 -0.00331 0.00000 -0.00015 0.00002 2.49621 R3 2.80019 -0.00156 0.00000 0.00050 0.00060 2.80079 R4 2.04245 -0.00018 0.00000 -0.00017 -0.00017 2.04227 R5 2.79969 -0.00153 0.00000 -0.00073 -0.00059 2.79909 R6 2.03137 0.00015 0.00000 -0.00016 -0.00016 2.03121 R7 2.03442 0.00015 0.00000 0.00056 0.00056 2.03498 R8 2.79678 0.00355 0.00000 -0.00183 -0.00199 2.79479 R9 4.15740 -0.08307 0.00000 0.00000 0.00000 4.15740 R10 2.03469 0.00010 0.00000 0.00045 0.00045 2.03515 R11 2.03138 0.00017 0.00000 -0.00012 -0.00012 2.03127 R12 4.15740 -0.08309 0.00000 0.00000 0.00000 4.15740 R13 2.03844 0.00011 0.00000 0.00014 0.00014 2.03857 R14 2.03882 -0.00001 0.00000 -0.00007 -0.00007 2.03875 R15 2.03859 0.00006 0.00000 -0.00018 -0.00018 2.03841 R16 2.03838 0.00013 0.00000 0.00018 0.00018 2.03856 A1 2.02364 0.00240 0.00000 0.00081 0.00087 2.02450 A2 1.97158 0.00208 0.00000 0.00027 0.00033 1.97191 A3 2.28797 -0.00448 0.00000 -0.00109 -0.00120 2.28677 A4 2.02233 0.00268 0.00000 0.00137 0.00137 2.02369 A5 2.29184 -0.00499 0.00000 -0.00120 -0.00131 2.29054 A6 1.96899 0.00231 0.00000 -0.00005 -0.00005 1.96893 A7 1.96049 0.00075 0.00000 0.00096 0.00087 1.96136 A8 2.01534 -0.00188 0.00000 -0.00062 -0.00044 2.01490 A9 1.75912 -0.00082 0.00000 0.00647 0.00667 1.76580 A10 2.00850 -0.00023 0.00000 0.00027 0.00037 2.00887 A11 1.71303 -0.00329 0.00000 0.00084 0.00116 1.71419 A12 1.96752 0.00564 0.00000 -0.00747 -0.00819 1.95933 A13 2.00890 -0.00021 0.00000 -0.00068 -0.00058 2.00832 A14 2.01735 -0.00182 0.00000 0.00048 0.00066 2.01801 A15 1.97440 0.00469 0.00000 -0.00860 -0.00937 1.96503 A16 1.95803 0.00073 0.00000 0.00134 0.00124 1.95927 A17 1.70749 -0.00276 0.00000 0.00092 0.00125 1.70873 A18 1.75684 -0.00042 0.00000 0.00695 0.00717 1.76401 A19 1.99020 -0.00037 0.00000 -0.00321 -0.00364 1.98656 A20 1.99288 -0.00084 0.00000 0.00314 0.00325 1.99613 A21 1.98165 0.00084 0.00000 -0.00292 -0.00284 1.97881 A22 1.77118 0.00076 0.00000 0.00336 0.00349 1.77467 A23 1.76082 -0.00044 0.00000 -0.00063 -0.00049 1.76033 A24 1.94353 0.00007 0.00000 0.00035 0.00031 1.94384 A25 1.99258 -0.00058 0.00000 -0.00226 -0.00257 1.99001 A26 1.99195 -0.00091 0.00000 -0.00027 -0.00018 1.99177 A27 1.98336 0.00083 0.00000 -0.00076 -0.00072 1.98264 A28 1.77155 0.00092 0.00000 0.00443 0.00452 1.77607 A29 1.75737 -0.00027 0.00000 -0.00133 -0.00122 1.75615 A30 1.94310 0.00007 0.00000 0.00054 0.00051 1.94360 D1 -0.00426 -0.00067 0.00000 0.00589 0.00591 0.00165 D2 -3.13659 -0.00071 0.00000 -0.01123 -0.01122 3.13537 D3 3.13627 -0.00050 0.00000 0.00616 0.00618 -3.14073 D4 0.00394 -0.00054 0.00000 -0.01096 -0.01095 -0.00701 D5 3.05215 -0.00047 0.00000 -0.01609 -0.01606 3.03609 D6 -1.20562 -0.00034 0.00000 -0.01174 -0.01179 -1.21741 D7 1.04811 -0.00023 0.00000 -0.01106 -0.01100 1.03712 D8 -0.08840 -0.00063 0.00000 -0.01635 -0.01633 -0.10473 D9 1.93701 -0.00050 0.00000 -0.01201 -0.01205 1.92496 D10 -2.09244 -0.00039 0.00000 -0.01132 -0.01126 -2.10370 D11 -0.07766 -0.00044 0.00000 -0.00016 -0.00014 -0.07780 D12 1.94929 -0.00030 0.00000 0.00382 0.00380 1.95309 D13 -2.08005 -0.00027 0.00000 0.00364 0.00369 -2.07636 D14 3.07297 -0.00048 0.00000 -0.01688 -0.01686 3.05611 D15 -1.18327 -0.00034 0.00000 -0.01289 -0.01292 -1.19618 D16 1.07058 -0.00032 0.00000 -0.01308 -0.01302 1.05755 D17 -0.28813 -0.00062 0.00000 -0.06004 -0.06003 -0.34817 D18 -2.61581 0.00047 0.00000 -0.06190 -0.06206 -2.67787 D19 1.65488 -0.00113 0.00000 -0.06506 -0.06505 1.58983 D20 2.04074 -0.00176 0.00000 -0.05892 -0.05876 1.98197 D21 -0.28694 -0.00067 0.00000 -0.06078 -0.06079 -0.34773 D22 -2.29943 -0.00228 0.00000 -0.06394 -0.06378 -2.36321 D23 -2.29722 -0.00233 0.00000 -0.06266 -0.06250 -2.35973 D24 1.65828 -0.00124 0.00000 -0.06452 -0.06453 1.59375 D25 -0.35421 -0.00285 0.00000 -0.06767 -0.06752 -0.42173 D26 -1.85810 -0.00100 0.00000 0.05067 0.05073 -1.80737 D27 2.27362 -0.00019 0.00000 0.04924 0.04931 2.32293 D28 0.27358 -0.00046 0.00000 0.04775 0.04779 0.32137 D29 2.42307 -0.00067 0.00000 0.04784 0.04784 2.47091 D30 0.27161 0.00013 0.00000 0.04642 0.04642 0.31803 D31 -1.72843 -0.00014 0.00000 0.04492 0.04490 -1.68353 D32 0.30046 -0.00090 0.00000 0.05022 0.05021 0.35067 D33 -1.85100 -0.00010 0.00000 0.04879 0.04879 -1.80221 D34 2.43214 -0.00037 0.00000 0.04730 0.04727 2.47942 D35 0.31058 -0.00085 0.00000 0.06361 0.06359 0.37417 D36 -1.84048 -0.00014 0.00000 0.05927 0.05926 -1.78122 D37 2.44124 -0.00031 0.00000 0.05807 0.05802 2.49926 D38 2.43335 -0.00072 0.00000 0.05971 0.05970 2.49305 D39 0.28229 -0.00001 0.00000 0.05536 0.05537 0.33766 D40 -1.71917 -0.00018 0.00000 0.05416 0.05413 -1.66504 D41 -1.85245 -0.00080 0.00000 0.06300 0.06305 -1.78939 D42 2.27968 -0.00009 0.00000 0.05865 0.05873 2.33840 D43 0.27821 -0.00026 0.00000 0.05745 0.05749 0.33570 Item Value Threshold Converged? Maximum Force 0.001214 0.000450 NO RMS Force 0.000265 0.000300 YES Maximum Displacement 0.112714 0.001800 NO RMS Displacement 0.030640 0.001200 NO Predicted change in Energy=-4.183689D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060802 -1.389504 -0.748925 2 1 0 0.109496 -2.328926 -1.280516 3 6 0 -0.083709 -1.472584 0.561451 4 1 0 -0.136968 -2.472137 0.968910 5 6 0 0.094132 1.622376 0.837956 6 1 0 1.097560 1.832522 1.160935 7 1 0 -0.644402 2.114700 1.447728 8 6 0 -0.135797 1.711356 -0.620287 9 1 0 0.595706 2.285636 -1.163366 10 1 0 -1.141319 1.946290 -0.918853 11 6 0 0.169932 -0.212396 -1.642886 12 1 0 1.146425 -0.074548 -2.080147 13 1 0 -0.605676 -0.170109 -2.391606 14 6 0 -0.180068 -0.422509 1.601672 15 1 0 -1.149142 -0.354032 2.070459 16 1 0 0.609150 -0.468086 2.335690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080497 0.000000 3 C 1.320936 2.040464 0.000000 4 H 2.040138 2.267415 1.080724 0.000000 5 C 3.404515 4.483407 3.112372 4.103120 0.000000 6 H 3.886372 4.924896 3.560689 4.482301 1.074869 7 H 4.195479 5.268537 3.737442 4.639594 1.076865 8 C 3.109747 4.101212 3.396571 4.475172 1.478938 9 H 3.736916 4.641584 4.190563 5.264961 2.167205 10 H 3.549858 4.469095 3.872795 4.908653 2.172012 11 C 1.482113 2.148176 2.551767 3.467289 3.086537 12 H 2.163294 2.607077 3.231993 4.085618 3.535844 13 H 2.151631 2.531102 3.269470 4.100254 3.759361 14 C 2.553117 3.467749 1.481217 2.145512 2.200000 15 H 3.238069 4.088203 2.159493 2.593121 2.640262 16 H 3.265662 4.097478 2.153368 2.537913 2.622686 6 7 8 9 10 6 H 0.000000 7 H 1.787822 0.000000 8 C 2.169932 2.167499 0.000000 9 H 2.420649 2.895669 1.076954 0.000000 10 H 3.057947 2.424045 1.074900 1.786672 0.000000 11 C 3.592158 3.953532 2.200000 2.579029 2.627457 12 H 3.760840 4.521700 2.639079 2.591187 3.265910 13 H 4.419512 4.467923 2.626455 2.997095 2.633450 14 C 2.629020 2.583937 3.080981 3.947317 3.590022 15 H 3.264341 2.595610 3.540171 4.524375 3.771940 16 H 2.628952 3.005104 3.747361 4.452702 4.414228 11 12 13 14 15 11 C 0.000000 12 H 1.078767 0.000000 13 H 1.078859 1.782133 0.000000 14 C 3.270139 3.928925 4.023819 0.000000 15 H 3.943216 4.751344 4.498800 1.078682 0.000000 16 H 4.010905 4.465776 4.889981 1.078761 1.781838 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.468088 -0.652035 0.023009 2 1 0 -2.442806 -1.118110 0.036132 3 6 0 -1.458096 0.667771 -0.030714 4 1 0 -2.426251 1.147433 -0.054486 5 6 0 1.647995 0.712324 0.161834 6 1 0 1.876767 0.949809 1.184873 7 1 0 2.184722 1.335245 -0.533530 8 6 0 1.634815 -0.729261 -0.168193 9 1 0 2.166759 -1.360581 0.523400 10 1 0 1.851743 -0.973709 -1.192203 11 6 0 -0.357307 -1.632204 0.068754 12 1 0 -0.254133 -2.144300 1.012603 13 1 0 -0.365098 -2.326852 -0.756679 14 6 0 -0.336984 1.635473 -0.056464 15 1 0 -0.232153 2.163874 -0.991001 16 1 0 -0.333560 2.314787 0.781537 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1184637 3.2575568 1.9211740 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6294311119 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.551585821 A.U. after 10 cycles Convg = 0.9881D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000310251 -0.000125461 0.000937334 2 1 0.000068223 0.000122387 -0.000044009 3 6 0.000731698 -0.001011387 -0.000998867 4 1 -0.000599144 0.000135620 -0.000066323 5 6 -0.010617938 -0.079154570 0.030994799 6 1 0.000471945 -0.000841674 -0.000166846 7 1 0.000424678 0.000657223 0.000241621 8 6 0.011842500 -0.073574027 -0.041875229 9 1 -0.000480094 0.000862192 -0.000034506 10 1 -0.000543303 -0.000900911 0.000396991 11 6 -0.012175508 0.074419553 0.039146344 12 1 0.000304434 -0.000465734 0.000478436 13 1 0.000126646 0.000333703 -0.000218480 14 6 0.010406922 0.079822973 -0.028702488 15 1 -0.000300830 -0.000299769 -0.000162328 16 1 0.000029521 0.000019882 0.000073551 ------------------------------------------------------------------- Cartesian Forces: Max 0.079822973 RMS 0.024654834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.083420462 RMS 0.012611466 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.00174 -0.00072 0.01048 0.01185 0.01522 Eigenvalues --- 0.02671 0.03031 0.03841 0.04097 0.04215 Eigenvalues --- 0.04591 0.05464 0.05695 0.07505 0.08316 Eigenvalues --- 0.08507 0.09026 0.09066 0.09538 0.11487 Eigenvalues --- 0.12060 0.15998 0.16052 0.21169 0.21452 Eigenvalues --- 0.22012 0.24423 0.26212 0.28647 0.37220 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37278 0.52225 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 D9 D7 D10 D36 1 0.23640 0.23526 0.22987 0.22872 -0.22060 D35 D37 D5 D8 D14 1 -0.21581 -0.21301 0.21243 0.21128 -0.20738 RFO step: Lambda0=1.753344330D-04 Lambda=-1.70852793D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.287 Iteration 1 RMS(Cart)= 0.03183802 RMS(Int)= 0.00051301 Iteration 2 RMS(Cart)= 0.00064953 RMS(Int)= 0.00015070 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00015070 Iteration 1 RMS(Cart)= 0.00001988 RMS(Int)= 0.00000351 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04184 -0.00008 0.00000 -0.00012 -0.00012 2.04173 R2 2.49621 -0.00346 0.00000 -0.00035 -0.00025 2.49596 R3 2.80079 -0.00157 0.00000 0.00011 0.00025 2.80104 R4 2.04227 -0.00012 0.00000 -0.00011 -0.00011 2.04217 R5 2.79909 -0.00108 0.00000 -0.00204 -0.00205 2.79705 R6 2.03121 0.00023 0.00000 -0.00010 -0.00010 2.03111 R7 2.03498 0.00015 0.00000 0.00088 0.00088 2.03586 R8 2.79479 0.00421 0.00000 0.00024 0.00015 2.79494 R9 4.15740 -0.08341 0.00000 0.00000 0.00000 4.15740 R10 2.03515 0.00015 0.00000 0.00061 0.00061 2.03576 R11 2.03127 0.00020 0.00000 -0.00017 -0.00017 2.03110 R12 4.15740 -0.08342 0.00000 0.00000 0.00000 4.15740 R13 2.03857 0.00002 0.00000 -0.00053 -0.00053 2.03804 R14 2.03875 0.00007 0.00000 0.00067 0.00067 2.03942 R15 2.03841 0.00018 0.00000 -0.00021 -0.00021 2.03820 R16 2.03856 0.00007 0.00000 0.00078 0.00078 2.03935 A1 2.02450 0.00238 0.00000 0.00041 0.00048 2.02499 A2 1.97191 0.00217 0.00000 -0.00077 -0.00070 1.97121 A3 2.28677 -0.00455 0.00000 0.00036 0.00019 2.28696 A4 2.02369 0.00255 0.00000 0.00152 0.00168 2.02537 A5 2.29054 -0.00499 0.00000 -0.00012 -0.00045 2.29008 A6 1.96893 0.00244 0.00000 -0.00136 -0.00120 1.96773 A7 1.96136 0.00071 0.00000 0.00095 0.00085 1.96220 A8 2.01490 -0.00196 0.00000 0.00079 0.00096 2.01586 A9 1.76580 -0.00060 0.00000 0.00469 0.00490 1.77070 A10 2.00887 -0.00003 0.00000 -0.00157 -0.00146 2.00741 A11 1.71419 -0.00355 0.00000 0.00320 0.00350 1.71769 A12 1.95933 0.00558 0.00000 -0.00748 -0.00821 1.95112 A13 2.00832 0.00001 0.00000 0.00052 0.00062 2.00894 A14 2.01801 -0.00192 0.00000 -0.00140 -0.00130 2.01672 A15 1.96503 0.00467 0.00000 -0.00773 -0.00825 1.95678 A16 1.95927 0.00068 0.00000 0.00068 0.00060 1.95988 A17 1.70873 -0.00306 0.00000 0.00557 0.00581 1.71455 A18 1.76401 -0.00019 0.00000 0.00324 0.00336 1.76737 A19 1.98656 -0.00026 0.00000 -0.00176 -0.00197 1.98459 A20 1.99613 -0.00113 0.00000 -0.00149 -0.00145 1.99468 A21 1.97881 0.00111 0.00000 0.00189 0.00192 1.98073 A22 1.77467 0.00085 0.00000 0.00742 0.00748 1.78215 A23 1.76033 -0.00061 0.00000 -0.00539 -0.00531 1.75501 A24 1.94384 0.00007 0.00000 -0.00065 -0.00066 1.94318 A25 1.99001 -0.00058 0.00000 -0.00594 -0.00658 1.98343 A26 1.99177 -0.00087 0.00000 0.00482 0.00499 1.99676 A27 1.98264 0.00090 0.00000 -0.00260 -0.00249 1.98015 A28 1.77607 0.00085 0.00000 0.00433 0.00452 1.78059 A29 1.75615 -0.00028 0.00000 0.00033 0.00054 1.75669 A30 1.94360 0.00001 0.00000 -0.00103 -0.00110 1.94250 D1 0.00165 -0.00100 0.00000 -0.00265 -0.00263 -0.00098 D2 3.13537 -0.00062 0.00000 0.00272 0.00274 3.13812 D3 -3.14073 -0.00093 0.00000 -0.01059 -0.01056 3.13189 D4 -0.00701 -0.00055 0.00000 -0.00522 -0.00519 -0.01220 D5 3.03609 -0.00062 0.00000 0.01819 0.01821 3.05430 D6 -1.21741 -0.00050 0.00000 0.02558 0.02556 -1.19185 D7 1.03712 -0.00042 0.00000 0.02502 0.02506 1.06218 D8 -0.10473 -0.00069 0.00000 0.02594 0.02595 -0.07878 D9 1.92496 -0.00057 0.00000 0.03333 0.03330 1.95826 D10 -2.10370 -0.00049 0.00000 0.03278 0.03280 -2.07090 D11 -0.07780 -0.00073 0.00000 -0.04430 -0.04424 -0.12204 D12 1.95309 -0.00065 0.00000 -0.03943 -0.03949 1.91360 D13 -2.07636 -0.00059 0.00000 -0.03887 -0.03877 -2.11513 D14 3.05611 -0.00036 0.00000 -0.03904 -0.03899 3.01712 D15 -1.19618 -0.00028 0.00000 -0.03417 -0.03424 -1.23043 D16 1.05755 -0.00022 0.00000 -0.03361 -0.03353 1.02403 D17 -0.34817 -0.00069 0.00000 -0.05606 -0.05608 -0.40424 D18 -2.67787 0.00035 0.00000 -0.05615 -0.05628 -2.73415 D19 1.58983 -0.00148 0.00000 -0.05377 -0.05378 1.53605 D20 1.98197 -0.00177 0.00000 -0.05544 -0.05531 1.92666 D21 -0.34773 -0.00073 0.00000 -0.05553 -0.05551 -0.40324 D22 -2.36321 -0.00256 0.00000 -0.05315 -0.05302 -2.41623 D23 -2.35973 -0.00260 0.00000 -0.05730 -0.05718 -2.41691 D24 1.59375 -0.00156 0.00000 -0.05740 -0.05738 1.53637 D25 -0.42173 -0.00339 0.00000 -0.05502 -0.05489 -0.47662 D26 -1.80737 -0.00117 0.00000 0.07585 0.07589 -1.73148 D27 2.32293 -0.00038 0.00000 0.07028 0.07036 2.39329 D28 0.32137 -0.00056 0.00000 0.06997 0.06999 0.39136 D29 2.47091 -0.00076 0.00000 0.07277 0.07274 2.54366 D30 0.31803 0.00004 0.00000 0.06719 0.06721 0.38524 D31 -1.68353 -0.00014 0.00000 0.06688 0.06684 -1.61669 D32 0.35067 -0.00104 0.00000 0.07591 0.07589 0.42656 D33 -1.80221 -0.00024 0.00000 0.07034 0.07036 -1.73185 D34 2.47942 -0.00042 0.00000 0.07002 0.06998 2.54940 D35 0.37417 -0.00110 0.00000 0.01781 0.01778 0.39196 D36 -1.78122 -0.00015 0.00000 0.01564 0.01562 -1.76560 D37 2.49926 -0.00029 0.00000 0.01576 0.01574 2.51500 D38 2.49305 -0.00090 0.00000 0.01838 0.01836 2.51141 D39 0.33766 0.00005 0.00000 0.01620 0.01620 0.35386 D40 -1.66504 -0.00009 0.00000 0.01632 0.01631 -1.64873 D41 -1.78939 -0.00108 0.00000 0.02143 0.02146 -1.76793 D42 2.33840 -0.00013 0.00000 0.01926 0.01930 2.35770 D43 0.33570 -0.00027 0.00000 0.01938 0.01942 0.35512 Item Value Threshold Converged? Maximum Force 0.001920 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.115686 0.001800 NO RMS Displacement 0.031944 0.001200 NO Predicted change in Energy=-3.576000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081244 -1.386951 -0.745794 2 1 0 0.153680 -2.326068 -1.275087 3 6 0 -0.077203 -1.470042 0.562836 4 1 0 -0.119492 -2.468865 0.973209 5 6 0 0.121188 1.616880 0.834979 6 1 0 1.140013 1.792675 1.128783 7 1 0 -0.583184 2.136360 1.463188 8 6 0 -0.148055 1.709835 -0.616353 9 1 0 0.557266 2.302239 -1.175020 10 1 0 -1.165811 1.925761 -0.886113 11 6 0 0.170361 -0.210013 -1.642412 12 1 0 1.139981 -0.067812 -2.092690 13 1 0 -0.615177 -0.171856 -2.381449 14 6 0 -0.208205 -0.420143 1.597894 15 1 0 -1.192992 -0.341403 2.030681 16 1 0 0.552509 -0.472551 2.361562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080435 0.000000 3 C 1.320804 2.040600 0.000000 4 H 2.041030 2.269327 1.080668 0.000000 5 C 3.394619 4.472167 3.105238 4.095162 0.000000 6 H 3.839929 4.869856 3.528064 4.446492 1.074817 7 H 4.211270 5.287191 3.751371 4.654374 1.077333 8 C 3.107960 4.100426 3.392215 4.470913 1.479019 9 H 3.744457 4.646948 4.201523 5.276014 2.167943 10 H 3.542442 4.468826 3.849155 4.885141 2.171159 11 C 1.482245 2.147766 2.551878 3.468126 3.078542 12 H 2.162216 2.596341 3.240309 4.092806 3.528083 13 H 2.153329 2.540829 3.262441 4.095813 3.753295 14 C 2.551739 3.466631 1.480133 2.143681 2.200000 15 H 3.228879 4.084180 2.161800 2.607057 2.644172 16 H 3.273207 4.101196 2.151032 2.522773 2.623398 6 7 8 9 10 6 H 0.000000 7 H 1.788674 0.000000 8 C 2.170595 2.166969 0.000000 9 H 2.430382 2.878938 1.077278 0.000000 10 H 3.065019 2.429614 1.074812 1.787232 0.000000 11 C 3.553942 3.964599 2.200000 2.584484 2.630375 12 H 3.720121 4.524593 2.645494 2.607455 3.278237 13 H 4.388828 4.484431 2.621932 2.991862 2.634241 14 C 2.633310 2.587366 3.072997 3.960601 3.548318 15 H 3.287951 2.614043 3.508028 4.508743 3.694382 16 H 2.645025 2.983838 3.757869 4.495208 4.387701 11 12 13 14 15 11 C 0.000000 12 H 1.078487 0.000000 13 H 1.079214 1.781793 0.000000 14 C 3.269105 3.944889 4.007798 0.000000 15 H 3.920154 4.745503 4.453034 1.078569 0.000000 16 H 4.030728 4.511019 4.893880 1.079176 1.781419 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463748 0.655302 -0.037475 2 1 0 -2.436690 1.123897 -0.071252 3 6 0 -1.457828 -0.664011 0.025004 4 1 0 -2.426558 -1.142822 0.037042 5 6 0 1.639434 -0.712095 -0.192158 6 1 0 1.829770 -0.918371 -1.229681 7 1 0 2.203350 -1.353463 0.464571 8 6 0 1.635781 0.718724 0.182329 9 1 0 2.185892 1.365977 -0.480219 10 1 0 1.837887 0.927580 1.217102 11 6 0 -0.350256 1.633383 -0.060687 12 1 0 -0.243281 2.161662 -0.994824 13 1 0 -0.358197 2.314121 0.776712 14 6 0 -0.340041 -1.632664 0.080291 15 1 0 -0.227684 -2.129738 1.030871 16 1 0 -0.344544 -2.340681 -0.734150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1207189 3.2640149 1.9280793 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7505324133 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.551957597 A.U. after 14 cycles Convg = 0.7370D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000521244 -0.000355338 0.000712923 2 1 0.000540314 0.000028711 0.000030086 3 6 0.000001019 -0.001530383 -0.001140674 4 1 0.000103729 -0.000045804 -0.000283837 5 6 -0.012917394 -0.078975445 0.031254615 6 1 0.000486111 -0.000859179 -0.000220728 7 1 0.000623738 0.000508099 0.000333037 8 6 0.012474814 -0.073878641 -0.041935083 9 1 -0.000461573 0.000643132 -0.000094337 10 1 -0.000578702 -0.000821335 0.000320444 11 6 -0.012855396 0.074975708 0.039288264 12 1 0.000503009 -0.000332119 0.000256257 13 1 0.000186734 0.000109909 0.000077124 14 6 0.013232993 0.080672398 -0.028082048 15 1 -0.000520590 -0.000064130 -0.000593701 16 1 -0.000297562 -0.000075584 0.000077658 ------------------------------------------------------------------- Cartesian Forces: Max 0.080672398 RMS 0.024817948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.083843104 RMS 0.012675242 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.00260 -0.00026 0.01063 0.01192 0.01526 Eigenvalues --- 0.02684 0.03065 0.03882 0.04116 0.04239 Eigenvalues --- 0.04625 0.05471 0.05705 0.07464 0.08256 Eigenvalues --- 0.08440 0.08974 0.09036 0.09483 0.11451 Eigenvalues --- 0.12018 0.15999 0.16053 0.20985 0.21326 Eigenvalues --- 0.22015 0.24399 0.26181 0.28641 0.37220 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37231 0.37278 0.52181 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D14 D15 D16 D6 D7 1 0.24201 0.24014 0.23395 -0.23044 -0.22459 D9 D5 D10 D32 D26 1 -0.20996 -0.20550 -0.20412 -0.19715 -0.19588 RFO step: Lambda0=1.663992806D-04 Lambda=-1.51040169D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.291 Iteration 1 RMS(Cart)= 0.03196880 RMS(Int)= 0.00054303 Iteration 2 RMS(Cart)= 0.00067766 RMS(Int)= 0.00015815 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00015815 Iteration 1 RMS(Cart)= 0.00002092 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04173 0.00000 0.00000 0.00002 0.00002 2.04174 R2 2.49596 -0.00350 0.00000 -0.00037 -0.00024 2.49572 R3 2.80104 -0.00144 0.00000 0.00257 0.00259 2.80363 R4 2.04217 -0.00007 0.00000 -0.00011 -0.00011 2.04206 R5 2.79705 -0.00031 0.00000 0.00918 0.00934 2.80638 R6 2.03111 0.00026 0.00000 0.00064 0.00064 2.03174 R7 2.03586 0.00003 0.00000 0.00016 0.00016 2.03603 R8 2.79494 0.00419 0.00000 0.00568 0.00557 2.80051 R9 4.15740 -0.08384 0.00000 0.00000 0.00000 4.15740 R10 2.03576 0.00010 0.00000 0.00057 0.00057 2.03633 R11 2.03110 0.00030 0.00000 0.00069 0.00069 2.03179 R12 4.15740 -0.08372 0.00000 0.00000 0.00000 4.15740 R13 2.03804 0.00030 0.00000 0.00097 0.00097 2.03901 R14 2.03942 -0.00018 0.00000 -0.00079 -0.00079 2.03863 R15 2.03820 0.00023 0.00000 0.00087 0.00087 2.03907 R16 2.03935 -0.00015 0.00000 -0.00096 -0.00096 2.03839 A1 2.02499 0.00243 0.00000 0.00036 0.00049 2.02548 A2 1.97121 0.00233 0.00000 0.00111 0.00124 1.97246 A3 2.28696 -0.00476 0.00000 -0.00142 -0.00171 2.28525 A4 2.02537 0.00235 0.00000 -0.00156 -0.00150 2.02387 A5 2.29008 -0.00529 0.00000 -0.00284 -0.00296 2.28712 A6 1.96773 0.00294 0.00000 0.00440 0.00446 1.97219 A7 1.96220 0.00065 0.00000 0.00001 -0.00007 1.96214 A8 2.01586 -0.00196 0.00000 0.00212 0.00225 2.01811 A9 1.77070 -0.00027 0.00000 0.00532 0.00544 1.77614 A10 2.00741 0.00016 0.00000 0.00240 0.00246 2.00987 A11 1.71769 -0.00372 0.00000 -0.00186 -0.00158 1.71611 A12 1.95112 0.00527 0.00000 -0.00904 -0.00959 1.94153 A13 2.00894 0.00022 0.00000 0.00121 0.00127 2.01021 A14 2.01672 -0.00214 0.00000 0.00181 0.00201 2.01873 A15 1.95678 0.00495 0.00000 -0.01086 -0.01163 1.94515 A16 1.95988 0.00071 0.00000 0.00131 0.00121 1.96109 A17 1.71455 -0.00352 0.00000 -0.00204 -0.00170 1.71285 A18 1.76737 -0.00004 0.00000 0.00789 0.00809 1.77546 A19 1.98459 -0.00007 0.00000 -0.00298 -0.00362 1.98097 A20 1.99468 -0.00120 0.00000 0.00108 0.00125 1.99592 A21 1.98073 0.00102 0.00000 -0.00256 -0.00245 1.97828 A22 1.78215 0.00076 0.00000 -0.00120 -0.00101 1.78114 A23 1.75501 -0.00058 0.00000 0.00438 0.00460 1.75962 A24 1.94318 0.00011 0.00000 0.00172 0.00165 1.94483 A25 1.98343 -0.00027 0.00000 -0.00046 -0.00069 1.98275 A26 1.99676 -0.00099 0.00000 -0.00198 -0.00192 1.99484 A27 1.98015 0.00091 0.00000 -0.00054 -0.00050 1.97965 A28 1.78059 0.00066 0.00000 0.00086 0.00093 1.78152 A29 1.75669 -0.00038 0.00000 0.00035 0.00042 1.75710 A30 1.94250 0.00012 0.00000 0.00222 0.00219 1.94470 D1 -0.00098 -0.00111 0.00000 -0.01043 -0.01042 -0.01139 D2 3.13812 -0.00103 0.00000 -0.01025 -0.01023 3.12789 D3 3.13189 -0.00075 0.00000 -0.00164 -0.00165 3.13024 D4 -0.01220 -0.00067 0.00000 -0.00146 -0.00147 -0.01367 D5 3.05430 -0.00046 0.00000 -0.03397 -0.03394 3.02036 D6 -1.19185 -0.00037 0.00000 -0.03693 -0.03700 -1.22885 D7 1.06218 -0.00036 0.00000 -0.03586 -0.03577 1.02641 D8 -0.07878 -0.00082 0.00000 -0.04254 -0.04250 -0.12127 D9 1.95826 -0.00073 0.00000 -0.04550 -0.04555 1.91270 D10 -2.07090 -0.00072 0.00000 -0.04443 -0.04432 -2.11522 D11 -0.12204 -0.00076 0.00000 0.01725 0.01723 -0.10481 D12 1.91360 -0.00081 0.00000 0.01662 0.01658 1.93019 D13 -2.11513 -0.00071 0.00000 0.01747 0.01749 -2.09764 D14 3.01712 -0.00068 0.00000 0.01741 0.01741 3.03453 D15 -1.23043 -0.00073 0.00000 0.01679 0.01676 -1.21367 D16 1.02403 -0.00063 0.00000 0.01763 0.01767 1.04169 D17 -0.40424 -0.00070 0.00000 -0.04727 -0.04725 -0.45149 D18 -2.73415 0.00031 0.00000 -0.05264 -0.05278 -2.78693 D19 1.53605 -0.00175 0.00000 -0.05627 -0.05623 1.47981 D20 1.92666 -0.00167 0.00000 -0.04229 -0.04214 1.88452 D21 -0.40324 -0.00066 0.00000 -0.04766 -0.04768 -0.45092 D22 -2.41623 -0.00273 0.00000 -0.05129 -0.05113 -2.46736 D23 -2.41691 -0.00281 0.00000 -0.04909 -0.04890 -2.46581 D24 1.53637 -0.00180 0.00000 -0.05446 -0.05444 1.48194 D25 -0.47662 -0.00387 0.00000 -0.05809 -0.05789 -0.53450 D26 -1.73148 -0.00125 0.00000 0.02490 0.02495 -1.70652 D27 2.39329 -0.00033 0.00000 0.02700 0.02705 2.42034 D28 0.39136 -0.00054 0.00000 0.02426 0.02429 0.41565 D29 2.54366 -0.00078 0.00000 0.02407 0.02408 2.56774 D30 0.38524 0.00015 0.00000 0.02616 0.02618 0.41142 D31 -1.61669 -0.00006 0.00000 0.02342 0.02341 -1.59328 D32 0.42656 -0.00108 0.00000 0.02609 0.02607 0.45263 D33 -1.73185 -0.00015 0.00000 0.02819 0.02816 -1.70369 D34 2.54940 -0.00036 0.00000 0.02545 0.02540 2.57480 D35 0.39196 -0.00133 0.00000 0.07540 0.07540 0.46735 D36 -1.76560 -0.00034 0.00000 0.07652 0.07653 -1.68907 D37 2.51500 -0.00050 0.00000 0.07365 0.07359 2.58859 D38 2.51141 -0.00100 0.00000 0.07111 0.07114 2.58255 D39 0.35386 -0.00001 0.00000 0.07223 0.07227 0.42613 D40 -1.64873 -0.00017 0.00000 0.06936 0.06933 -1.57940 D41 -1.76793 -0.00127 0.00000 0.07389 0.07396 -1.69397 D42 2.35770 -0.00028 0.00000 0.07501 0.07510 2.43280 D43 0.35512 -0.00045 0.00000 0.07213 0.07216 0.42728 Item Value Threshold Converged? Maximum Force 0.001948 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.121615 0.001800 NO RMS Displacement 0.032091 0.001200 NO Predicted change in Energy=-3.624666D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075369 -1.386743 -0.746887 2 1 0 0.140720 -2.325233 -1.278229 3 6 0 -0.093610 -1.470818 0.560234 4 1 0 -0.160468 -2.470438 0.965217 5 6 0 0.137580 1.617100 0.830561 6 1 0 1.167690 1.778172 1.093018 7 1 0 -0.539621 2.146699 1.479987 8 6 0 -0.177029 1.705691 -0.614913 9 1 0 0.492910 2.320627 -1.193024 10 1 0 -1.209054 1.885941 -0.856660 11 6 0 0.194430 -0.206342 -1.637726 12 1 0 1.181457 -0.055110 -2.046558 13 1 0 -0.560380 -0.174030 -2.407806 14 6 0 -0.208505 -0.415256 1.598516 15 1 0 -1.191259 -0.327196 2.035254 16 1 0 0.555894 -0.475018 2.357230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080443 0.000000 3 C 1.320677 2.040804 0.000000 4 H 2.039929 2.268226 1.080611 0.000000 5 C 3.393419 4.470905 3.108338 4.100601 0.000000 6 H 3.820354 4.849269 3.525716 4.453203 1.075153 7 H 4.221658 5.297999 3.759163 4.661191 1.077418 8 C 3.105523 4.097474 3.387940 4.465102 1.481965 9 H 3.757389 4.659968 4.218172 5.295206 2.171660 10 H 3.517422 4.442251 3.810464 4.837025 2.175411 11 C 1.483616 2.149842 2.552037 3.468053 3.069303 12 H 2.164677 2.612838 3.228838 4.087219 3.487661 13 H 2.152557 2.528865 3.272429 4.100085 3.765942 14 C 2.554464 3.470681 1.485073 2.151081 2.200000 15 H 3.235320 4.092125 2.165269 2.607872 2.645257 16 H 3.270732 4.100271 2.154685 2.536252 2.623483 6 7 8 9 10 6 H 0.000000 7 H 1.788985 0.000000 8 C 2.174982 2.171305 0.000000 9 H 2.444499 2.870778 1.077580 0.000000 10 H 3.075999 2.444597 1.075178 1.788512 0.000000 11 C 3.513189 3.974390 2.200000 2.583103 2.637704 12 H 3.635663 4.499622 2.644903 2.616627 3.301224 13 H 4.364984 4.527820 2.625790 2.967899 2.659006 14 C 2.638288 2.585982 3.065725 3.971112 3.510626 15 H 3.299246 2.617844 3.490655 4.502130 3.641628 16 H 2.655069 2.973737 3.758497 4.519281 4.360993 11 12 13 14 15 11 C 0.000000 12 H 1.078998 0.000000 13 H 1.078798 1.782874 0.000000 14 C 3.267914 3.917686 4.028972 0.000000 15 H 3.927534 4.729165 4.490239 1.079028 0.000000 16 H 4.020263 4.467774 4.903288 1.078668 1.782712 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465455 -0.652693 0.032503 2 1 0 -2.438898 -1.120746 0.058807 3 6 0 -1.457689 0.666130 -0.037018 4 1 0 -2.426428 1.143691 -0.071646 5 6 0 1.640639 0.702338 0.209597 6 1 0 1.815603 0.874361 1.256378 7 1 0 2.216773 1.362569 -0.417296 8 6 0 1.629618 -0.717889 -0.213553 9 1 0 2.200227 -1.386408 0.409878 10 1 0 1.796595 -0.892958 -1.261159 11 6 0 -0.350393 -1.630080 0.082186 12 1 0 -0.231803 -2.121850 1.035253 13 1 0 -0.368842 -2.341313 -0.728747 14 6 0 -0.331980 1.634021 -0.074550 15 1 0 -0.209933 2.136548 -1.021583 16 1 0 -0.341743 2.335138 0.745123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1216114 3.2626522 1.9328782 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7117517674 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.552322595 A.U. after 13 cycles Convg = 0.6562D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000431452 0.000252242 0.000586995 2 1 -0.000252835 0.000113040 -0.000112655 3 6 -0.000181056 0.000218845 0.000038431 4 1 -0.000008028 0.000275434 0.000281830 5 6 -0.013964687 -0.079411609 0.030219791 6 1 0.000264747 -0.000842386 -0.000628759 7 1 0.000506321 0.000750749 0.000078394 8 6 0.014979933 -0.074188088 -0.040711131 9 1 -0.000585154 0.000827721 0.000174862 10 1 -0.000273453 -0.000953926 0.000614808 11 6 -0.014539764 0.074519867 0.039726117 12 1 0.000143190 -0.000269771 0.000442078 13 1 0.000187681 0.000188946 -0.000298306 14 6 0.013462530 0.078874288 -0.030253970 15 1 -0.000108056 -0.000338342 -0.000416800 16 1 -0.000062822 -0.000017009 0.000258316 ------------------------------------------------------------------- Cartesian Forces: Max 0.079411609 RMS 0.024776819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084198477 RMS 0.012736291 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- -0.00273 -0.00072 0.01065 0.01203 0.01528 Eigenvalues --- 0.02698 0.03110 0.03941 0.04123 0.04249 Eigenvalues --- 0.04641 0.05477 0.05717 0.07414 0.08194 Eigenvalues --- 0.08364 0.08958 0.09005 0.09421 0.11423 Eigenvalues --- 0.11965 0.16001 0.16057 0.20795 0.21142 Eigenvalues --- 0.22010 0.24423 0.26161 0.28621 0.37220 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37232 0.37278 0.52134 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 D7 D15 D14 D5 1 0.25356 0.24492 -0.23423 -0.23331 0.22903 D16 D9 D10 D8 D12 1 -0.22796 0.22478 0.21615 0.20025 -0.18835 RFO step: Lambda0=1.191799745D-05 Lambda=-1.88403090D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.299 Iteration 1 RMS(Cart)= 0.03098606 RMS(Int)= 0.00055300 Iteration 2 RMS(Cart)= 0.00067290 RMS(Int)= 0.00015398 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00015398 Iteration 1 RMS(Cart)= 0.00001762 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04174 -0.00006 0.00000 -0.00010 -0.00010 2.04165 R2 2.49572 -0.00344 0.00000 -0.00006 0.00012 2.49584 R3 2.80363 -0.00208 0.00000 0.00025 0.00038 2.80401 R4 2.04206 -0.00015 0.00000 -0.00034 -0.00034 2.04172 R5 2.80638 -0.00302 0.00000 -0.00527 -0.00517 2.80121 R6 2.03174 -0.00003 0.00000 -0.00038 -0.00038 2.03136 R7 2.03603 0.00010 0.00000 0.00071 0.00071 2.03674 R8 2.80051 0.00211 0.00000 -0.00433 -0.00447 2.79604 R9 4.15740 -0.08409 0.00000 0.00000 0.00000 4.15740 R10 2.03633 0.00001 0.00000 0.00041 0.00041 2.03674 R11 2.03179 -0.00004 0.00000 -0.00041 -0.00041 2.03139 R12 4.15740 -0.08420 0.00000 0.00000 0.00000 4.15740 R13 2.03901 -0.00007 0.00000 -0.00032 -0.00032 2.03869 R14 2.03863 0.00009 0.00000 0.00033 0.00033 2.03896 R15 2.03907 -0.00010 0.00000 -0.00050 -0.00050 2.03856 R16 2.03839 0.00014 0.00000 0.00047 0.00047 2.03885 A1 2.02548 0.00257 0.00000 0.00108 0.00109 2.02657 A2 1.97246 0.00231 0.00000 -0.00034 -0.00032 1.97214 A3 2.28525 -0.00488 0.00000 -0.00074 -0.00083 2.28442 A4 2.02387 0.00293 0.00000 0.00322 0.00326 2.02713 A5 2.28712 -0.00511 0.00000 -0.00138 -0.00149 2.28563 A6 1.97219 0.00218 0.00000 -0.00185 -0.00181 1.97038 A7 1.96214 0.00082 0.00000 0.00172 0.00160 1.96374 A8 2.01811 -0.00241 0.00000 -0.00171 -0.00152 2.01659 A9 1.77614 0.00003 0.00000 0.00650 0.00667 1.78281 A10 2.00987 0.00017 0.00000 0.00013 0.00024 2.01011 A11 1.71611 -0.00385 0.00000 0.00512 0.00547 1.72158 A12 1.94153 0.00547 0.00000 -0.01077 -0.01153 1.93000 A13 2.01021 0.00019 0.00000 0.00025 0.00038 2.01060 A14 2.01873 -0.00232 0.00000 -0.00156 -0.00140 2.01732 A15 1.94515 0.00484 0.00000 -0.01244 -0.01312 1.93202 A16 1.96109 0.00078 0.00000 0.00191 0.00179 1.96288 A17 1.71285 -0.00350 0.00000 0.00666 0.00698 1.71982 A18 1.77546 0.00025 0.00000 0.00620 0.00633 1.78179 A19 1.98097 -0.00026 0.00000 -0.00455 -0.00487 1.97610 A20 1.99592 -0.00119 0.00000 0.00153 0.00161 1.99754 A21 1.97828 0.00124 0.00000 -0.00071 -0.00065 1.97763 A22 1.78114 0.00089 0.00000 0.00496 0.00506 1.78619 A23 1.75962 -0.00066 0.00000 -0.00095 -0.00084 1.75878 A24 1.94483 0.00001 0.00000 -0.00021 -0.00025 1.94458 A25 1.98275 -0.00023 0.00000 -0.00506 -0.00549 1.97726 A26 1.99484 -0.00122 0.00000 0.00163 0.00176 1.99660 A27 1.97965 0.00108 0.00000 -0.00217 -0.00211 1.97755 A28 1.78152 0.00091 0.00000 0.00462 0.00473 1.78625 A29 1.75710 -0.00051 0.00000 0.00129 0.00145 1.75855 A30 1.94470 0.00004 0.00000 0.00011 0.00006 1.94476 D1 -0.01139 -0.00091 0.00000 0.00942 0.00946 -0.00193 D2 3.12789 -0.00074 0.00000 0.00080 0.00082 3.12871 D3 3.13024 -0.00082 0.00000 -0.00323 -0.00318 3.12706 D4 -0.01367 -0.00064 0.00000 -0.01185 -0.01182 -0.02549 D5 3.02036 -0.00084 0.00000 -0.01082 -0.01078 3.00957 D6 -1.22885 -0.00071 0.00000 -0.00653 -0.00656 -1.23541 D7 1.02641 -0.00065 0.00000 -0.00608 -0.00603 1.02039 D8 -0.12127 -0.00093 0.00000 0.00153 0.00155 -0.11973 D9 1.91270 -0.00081 0.00000 0.00582 0.00577 1.91848 D10 -2.11522 -0.00074 0.00000 0.00626 0.00630 -2.10891 D11 -0.10481 -0.00085 0.00000 -0.01487 -0.01480 -0.11961 D12 1.93019 -0.00070 0.00000 -0.01131 -0.01133 1.91885 D13 -2.09764 -0.00077 0.00000 -0.01167 -0.01159 -2.10923 D14 3.03453 -0.00069 0.00000 -0.02328 -0.02322 3.01131 D15 -1.21367 -0.00053 0.00000 -0.01972 -0.01975 -1.23342 D16 1.04169 -0.00060 0.00000 -0.02008 -0.02000 1.02169 D17 -0.45149 -0.00075 0.00000 -0.06402 -0.06402 -0.51552 D18 -2.78693 0.00040 0.00000 -0.06557 -0.06571 -2.85264 D19 1.47981 -0.00188 0.00000 -0.06360 -0.06356 1.41625 D20 1.88452 -0.00195 0.00000 -0.06307 -0.06293 1.82159 D21 -0.45092 -0.00080 0.00000 -0.06463 -0.06461 -0.51553 D22 -2.46736 -0.00308 0.00000 -0.06265 -0.06247 -2.52982 D23 -2.46581 -0.00312 0.00000 -0.06357 -0.06341 -2.52922 D24 1.48194 -0.00198 0.00000 -0.06512 -0.06509 1.41685 D25 -0.53450 -0.00425 0.00000 -0.06314 -0.06294 -0.59745 D26 -1.70652 -0.00134 0.00000 0.06419 0.06426 -1.64226 D27 2.42034 -0.00033 0.00000 0.06188 0.06198 2.48232 D28 0.41565 -0.00048 0.00000 0.05993 0.05998 0.47563 D29 2.56774 -0.00107 0.00000 0.05915 0.05914 2.62688 D30 0.41142 -0.00006 0.00000 0.05685 0.05686 0.46827 D31 -1.59328 -0.00021 0.00000 0.05490 0.05486 -1.53842 D32 0.45263 -0.00139 0.00000 0.06061 0.06060 0.51323 D33 -1.70369 -0.00038 0.00000 0.05830 0.05832 -1.64538 D34 2.57480 -0.00053 0.00000 0.05635 0.05632 2.63112 D35 0.46735 -0.00141 0.00000 0.04655 0.04651 0.51386 D36 -1.68907 -0.00040 0.00000 0.04387 0.04386 -1.64521 D37 2.58859 -0.00047 0.00000 0.04287 0.04283 2.63142 D38 2.58255 -0.00114 0.00000 0.04544 0.04540 2.62795 D39 0.42613 -0.00013 0.00000 0.04276 0.04275 0.46888 D40 -1.57940 -0.00020 0.00000 0.04176 0.04172 -1.53768 D41 -1.69397 -0.00129 0.00000 0.05099 0.05105 -1.64291 D42 2.43280 -0.00028 0.00000 0.04832 0.04840 2.48120 D43 0.42728 -0.00035 0.00000 0.04732 0.04737 0.47464 Item Value Threshold Converged? Maximum Force 0.000960 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.120533 0.001800 NO RMS Displacement 0.031147 0.001200 NO Predicted change in Energy=-4.617914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088263 -1.383315 -0.744037 2 1 0 0.159817 -2.321242 -1.275470 3 6 0 -0.099894 -1.467212 0.560540 4 1 0 -0.165767 -2.465345 0.968852 5 6 0 0.162259 1.611462 0.823304 6 1 0 1.205483 1.741372 1.047634 7 1 0 -0.475838 2.165402 1.492352 8 6 0 -0.198342 1.701419 -0.608857 9 1 0 0.434548 2.341061 -1.202114 10 1 0 -1.242577 1.850225 -0.816167 11 6 0 0.208239 -0.202157 -1.634084 12 1 0 1.197745 -0.042394 -2.033109 13 1 0 -0.539162 -0.175947 -2.411827 14 6 0 -0.228437 -0.411915 1.593566 15 1 0 -1.219135 -0.313267 2.008911 16 1 0 0.518920 -0.480100 2.368720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080393 0.000000 3 C 1.320742 2.041507 0.000000 4 H 2.041888 2.272389 1.080430 0.000000 5 C 3.380935 4.457692 3.100967 4.092571 0.000000 6 H 3.771198 4.795317 3.498039 4.425268 1.074949 7 H 4.232380 5.309884 3.769017 4.670548 1.077795 8 C 3.100968 4.093221 3.378965 4.455576 1.479598 9 H 3.768386 4.670967 4.230310 5.308014 2.169971 10 H 3.497445 4.424795 3.769142 4.792699 2.172196 11 C 1.483818 2.149761 2.551800 3.469464 3.054518 12 H 2.165809 2.616192 3.231251 4.091654 3.459272 13 H 2.152423 2.526296 3.270364 4.099970 3.762033 14 C 2.551138 3.468089 1.482335 2.147271 2.200000 15 H 3.230018 4.089087 2.163809 2.612039 2.649244 16 H 3.269636 4.098644 2.151008 2.523812 2.624909 6 7 8 9 10 6 H 0.000000 7 H 1.790087 0.000000 8 C 2.171701 2.169646 0.000000 9 H 2.452618 2.849528 1.077797 0.000000 10 H 3.078733 2.452853 1.074963 1.789587 0.000000 11 C 3.458816 3.980942 2.200000 2.589550 2.643128 12 H 3.559896 4.483762 2.649233 2.637021 3.319356 13 H 4.322935 4.552861 2.625141 2.957507 2.673256 14 C 2.644014 2.591141 3.052500 3.979228 3.457249 15 H 3.320296 2.638773 3.457411 4.482277 3.558415 16 H 2.674242 2.959095 3.760247 4.551585 4.321665 11 12 13 14 15 11 C 0.000000 12 H 1.078827 0.000000 13 H 1.078971 1.782725 0.000000 14 C 3.263803 3.914500 4.024351 0.000000 15 H 3.914225 4.717267 4.474834 1.078761 0.000000 16 H 4.024452 4.475321 4.905678 1.078914 1.782731 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459565 0.657665 -0.040963 2 1 0 -2.430442 1.130715 -0.070467 3 6 0 -1.457423 -0.660549 0.040690 4 1 0 -2.426522 -1.137207 0.071888 5 6 0 1.630775 -0.699464 -0.237731 6 1 0 1.770923 -0.829595 -1.295531 7 1 0 2.229703 -1.380361 0.344771 8 6 0 1.628525 0.701593 0.237919 9 1 0 2.225592 1.384688 -0.343921 10 1 0 1.767612 0.832928 1.295725 11 6 0 -0.339476 1.629785 -0.086782 12 1 0 -0.209998 2.117226 -1.040461 13 1 0 -0.361114 2.344485 0.721250 14 6 0 -0.336476 -1.629414 0.086486 15 1 0 -0.207027 -2.116295 1.040381 16 1 0 -0.356893 -2.344286 -0.721349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1313992 3.2716439 1.9443866 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9649318480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.552740065 A.U. after 13 cycles Convg = 0.6564D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000722093 -0.000208575 0.000534833 2 1 0.000226447 0.000017146 0.000030927 3 6 0.000732260 -0.000665351 -0.001046262 4 1 -0.000163380 -0.000080481 -0.000187391 5 6 -0.015530640 -0.079405371 0.031718085 6 1 0.000361458 -0.000835637 -0.000293346 7 1 0.000611765 0.000565888 0.000237291 8 6 0.016120230 -0.074337247 -0.042007158 9 1 -0.000586130 0.000656182 -0.000084834 10 1 -0.000372861 -0.000871989 0.000293492 11 6 -0.016263754 0.074969545 0.039800973 12 1 0.000301443 -0.000203601 0.000453528 13 1 0.000280812 0.000104911 -0.000242117 14 6 0.015616570 0.080254333 -0.029174738 15 1 -0.000328447 -0.000063808 -0.000364262 16 1 -0.000283678 0.000104054 0.000330978 ------------------------------------------------------------------- Cartesian Forces: Max 0.080254333 RMS 0.025047958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084590735 RMS 0.012812028 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- -0.00273 -0.00034 0.01066 0.01222 0.01532 Eigenvalues --- 0.02713 0.03160 0.04000 0.04148 0.04282 Eigenvalues --- 0.04698 0.05487 0.05733 0.07359 0.08107 Eigenvalues --- 0.08264 0.08906 0.08954 0.09346 0.11377 Eigenvalues --- 0.11902 0.16001 0.16057 0.20571 0.20962 Eigenvalues --- 0.22008 0.24428 0.26132 0.28604 0.37220 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37233 0.37278 0.52069 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 D7 D15 D14 D9 1 0.25235 0.24318 -0.23425 -0.23358 0.22798 D16 D5 D10 D8 D12 1 -0.22736 0.22644 0.21881 0.20207 -0.18582 RFO step: Lambda0=5.172656292D-06 Lambda=-1.58840735D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.300 Iteration 1 RMS(Cart)= 0.03072648 RMS(Int)= 0.00055017 Iteration 2 RMS(Cart)= 0.00067414 RMS(Int)= 0.00015194 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00015194 Iteration 1 RMS(Cart)= 0.00001690 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04165 -0.00002 0.00000 -0.00004 -0.00004 2.04160 R2 2.49584 -0.00376 0.00000 -0.00052 -0.00035 2.49549 R3 2.80401 -0.00191 0.00000 0.00155 0.00168 2.80569 R4 2.04172 0.00001 0.00000 0.00003 0.00003 2.04175 R5 2.80121 -0.00099 0.00000 0.00506 0.00515 2.80636 R6 2.03136 0.00019 0.00000 0.00038 0.00038 2.03174 R7 2.03674 0.00008 0.00000 0.00071 0.00071 2.03745 R8 2.79604 0.00376 0.00000 0.00443 0.00428 2.80032 R9 4.15740 -0.08459 0.00000 0.00000 0.00000 4.15740 R10 2.03674 0.00009 0.00000 0.00070 0.00070 2.03744 R11 2.03139 0.00018 0.00000 0.00037 0.00037 2.03175 R12 4.15740 -0.08453 0.00000 0.00000 0.00000 4.15740 R13 2.03869 0.00008 0.00000 0.00018 0.00018 2.03887 R14 2.03896 -0.00002 0.00000 -0.00001 -0.00001 2.03895 R15 2.03856 0.00016 0.00000 0.00038 0.00038 2.03894 R16 2.03885 0.00003 0.00000 0.00018 0.00018 2.03903 A1 2.02657 0.00257 0.00000 0.00067 0.00070 2.02727 A2 1.97214 0.00252 0.00000 0.00051 0.00054 1.97268 A3 2.28442 -0.00508 0.00000 -0.00110 -0.00118 2.28324 A4 2.02713 0.00242 0.00000 -0.00040 -0.00035 2.02679 A5 2.28563 -0.00520 0.00000 -0.00161 -0.00173 2.28390 A6 1.97038 0.00277 0.00000 0.00204 0.00210 1.97248 A7 1.96374 0.00068 0.00000 0.00055 0.00043 1.96417 A8 2.01659 -0.00233 0.00000 0.00131 0.00147 2.01806 A9 1.78281 0.00029 0.00000 0.00561 0.00579 1.78861 A10 2.01011 0.00046 0.00000 0.00168 0.00179 2.01190 A11 1.72158 -0.00412 0.00000 0.00338 0.00372 1.72531 A12 1.93000 0.00519 0.00000 -0.01288 -0.01362 1.91639 A13 2.01060 0.00044 0.00000 0.00163 0.00175 2.01234 A14 2.01732 -0.00234 0.00000 0.00053 0.00068 2.01801 A15 1.93202 0.00498 0.00000 -0.01337 -0.01405 1.91797 A16 1.96288 0.00070 0.00000 0.00079 0.00068 1.96356 A17 1.71982 -0.00399 0.00000 0.00433 0.00465 1.72448 A18 1.78179 0.00040 0.00000 0.00605 0.00620 1.78799 A19 1.97610 0.00006 0.00000 -0.00406 -0.00439 1.97171 A20 1.99754 -0.00140 0.00000 -0.00012 -0.00005 1.99749 A21 1.97763 0.00127 0.00000 0.00002 0.00009 1.97772 A22 1.78619 0.00081 0.00000 0.00280 0.00290 1.78909 A23 1.75878 -0.00076 0.00000 0.00139 0.00150 1.76027 A24 1.94458 0.00006 0.00000 0.00026 0.00022 1.94480 A25 1.97726 -0.00019 0.00000 -0.00621 -0.00664 1.97063 A26 1.99660 -0.00127 0.00000 0.00147 0.00157 1.99818 A27 1.97755 0.00135 0.00000 0.00070 0.00078 1.97833 A28 1.78625 0.00083 0.00000 0.00220 0.00232 1.78857 A29 1.75855 -0.00069 0.00000 0.00202 0.00217 1.76072 A30 1.94476 -0.00002 0.00000 -0.00024 -0.00029 1.94447 D1 -0.00193 -0.00138 0.00000 -0.01028 -0.01026 -0.01219 D2 3.12871 -0.00105 0.00000 -0.00692 -0.00691 3.12180 D3 3.12706 -0.00101 0.00000 -0.00128 -0.00126 3.12581 D4 -0.02549 -0.00068 0.00000 0.00208 0.00210 -0.02339 D5 3.00957 -0.00076 0.00000 -0.00056 -0.00054 3.00903 D6 -1.23541 -0.00065 0.00000 0.00006 0.00003 -1.23537 D7 1.02039 -0.00068 0.00000 0.00035 0.00040 1.02078 D8 -0.11973 -0.00112 0.00000 -0.00934 -0.00932 -0.12905 D9 1.91848 -0.00102 0.00000 -0.00871 -0.00875 1.90973 D10 -2.10891 -0.00104 0.00000 -0.00843 -0.00839 -2.11730 D11 -0.11961 -0.00109 0.00000 -0.02195 -0.02192 -0.14153 D12 1.91885 -0.00104 0.00000 -0.02254 -0.02258 1.89627 D13 -2.10923 -0.00098 0.00000 -0.02087 -0.02080 -2.13003 D14 3.01131 -0.00076 0.00000 -0.01869 -0.01866 2.99265 D15 -1.23342 -0.00071 0.00000 -0.01927 -0.01932 -1.25273 D16 1.02169 -0.00065 0.00000 -0.01761 -0.01754 1.00415 D17 -0.51552 -0.00075 0.00000 -0.06005 -0.06006 -0.57557 D18 -2.85264 0.00027 0.00000 -0.06370 -0.06385 -2.91649 D19 1.41625 -0.00225 0.00000 -0.06232 -0.06230 1.35395 D20 1.82159 -0.00176 0.00000 -0.05586 -0.05572 1.76587 D21 -0.51553 -0.00074 0.00000 -0.05952 -0.05951 -0.57504 D22 -2.52982 -0.00326 0.00000 -0.05814 -0.05796 -2.58779 D23 -2.52922 -0.00329 0.00000 -0.05897 -0.05880 -2.58802 D24 1.41685 -0.00227 0.00000 -0.06263 -0.06260 1.35425 D25 -0.59745 -0.00480 0.00000 -0.06125 -0.06105 -0.65850 D26 -1.64226 -0.00165 0.00000 0.06132 0.06137 -1.58088 D27 2.48232 -0.00055 0.00000 0.06149 0.06157 2.54389 D28 0.47563 -0.00057 0.00000 0.06039 0.06043 0.53606 D29 2.62688 -0.00117 0.00000 0.05817 0.05815 2.68503 D30 0.46827 -0.00007 0.00000 0.05834 0.05835 0.52662 D31 -1.53842 -0.00008 0.00000 0.05724 0.05721 -1.48121 D32 0.51323 -0.00160 0.00000 0.05967 0.05963 0.57286 D33 -1.64538 -0.00050 0.00000 0.05983 0.05983 -1.58555 D34 2.63112 -0.00052 0.00000 0.05874 0.05869 2.68981 D35 0.51386 -0.00161 0.00000 0.04913 0.04908 0.56295 D36 -1.64521 -0.00048 0.00000 0.04966 0.04964 -1.59557 D37 2.63142 -0.00054 0.00000 0.04805 0.04799 2.67941 D38 2.62795 -0.00122 0.00000 0.04790 0.04787 2.67582 D39 0.46888 -0.00008 0.00000 0.04843 0.04843 0.51731 D40 -1.53768 -0.00014 0.00000 0.04682 0.04678 -1.49089 D41 -1.64291 -0.00161 0.00000 0.05169 0.05174 -1.59118 D42 2.48120 -0.00047 0.00000 0.05222 0.05229 2.53350 D43 0.47464 -0.00053 0.00000 0.05060 0.05065 0.52529 Item Value Threshold Converged? Maximum Force 0.001672 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.123545 0.001800 NO RMS Displacement 0.030901 0.001200 NO Predicted change in Energy=-4.256593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094977 -1.380960 -0.743007 2 1 0 0.182101 -2.318300 -1.273105 3 6 0 -0.103875 -1.465304 0.559766 4 1 0 -0.171788 -2.463747 0.967028 5 6 0 0.187856 1.606713 0.817739 6 1 0 1.241821 1.705660 1.005673 7 1 0 -0.410460 2.181552 1.506241 8 6 0 -0.220958 1.697128 -0.603747 9 1 0 0.374546 2.357624 -1.213312 10 1 0 -1.275329 1.815489 -0.777689 11 6 0 0.219265 -0.197740 -1.631209 12 1 0 1.213579 -0.029942 -2.014947 13 1 0 -0.516479 -0.176831 -2.420137 14 6 0 -0.246048 -0.406545 1.591379 15 1 0 -1.245121 -0.295341 1.983349 16 1 0 0.482037 -0.481406 2.384191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080370 0.000000 3 C 1.320558 2.041764 0.000000 4 H 2.041522 2.272573 1.080446 0.000000 5 C 3.372053 4.447177 3.096602 4.089043 0.000000 6 H 3.728318 4.744269 3.473434 4.402697 1.075152 7 H 4.243357 5.322082 3.780129 4.682577 1.078174 8 C 3.097392 4.090740 3.371713 4.447768 1.481866 9 H 3.778406 4.680264 4.241164 5.319585 2.173451 10 H 3.477963 4.411093 3.731580 4.751179 2.174830 11 C 1.484708 2.150905 2.551766 3.469661 3.042101 12 H 2.166645 2.617414 3.228792 4.090822 3.428535 13 H 2.153270 2.527763 3.272648 4.101425 3.763104 14 C 2.552477 3.470358 1.485062 2.151141 2.200000 15 H 3.226058 4.090699 2.167452 2.624298 2.651392 16 H 3.276946 4.103651 2.154037 2.522996 2.626891 6 7 8 9 10 6 H 0.000000 7 H 1.790831 0.000000 8 C 2.174863 2.173161 0.000000 9 H 2.470044 2.836055 1.078169 0.000000 10 H 3.086824 2.469481 1.075157 1.790465 0.000000 11 C 3.409061 3.987628 2.200000 2.593961 2.648660 12 H 3.483857 4.463964 2.651821 2.654631 3.336328 13 H 4.286206 4.581447 2.626467 2.945134 2.691250 14 C 2.649191 2.594712 3.040502 3.986485 3.407247 15 H 3.338373 2.656933 3.422267 4.458721 3.475607 16 H 2.694595 2.942566 3.764039 4.584067 4.285037 11 12 13 14 15 11 C 0.000000 12 H 1.078921 0.000000 13 H 1.078965 1.782934 0.000000 14 C 3.262696 3.908699 4.027178 0.000000 15 H 3.901152 4.701278 4.464937 1.078960 0.000000 16 H 4.033974 4.482342 4.916438 1.079010 1.782798 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457951 -0.657042 -0.045147 2 1 0 2.428383 -1.129900 -0.088357 3 6 0 1.455870 0.660616 0.042287 4 1 0 2.425171 1.136871 0.073902 5 6 0 -1.625230 0.690577 -0.265719 6 1 0 -1.731969 0.781561 -1.331684 7 1 0 -2.246428 1.388081 0.272853 8 6 0 -1.623912 -0.693984 0.262405 9 1 0 -2.240569 -1.393911 -0.278230 10 1 0 -1.734930 -0.785295 1.327909 11 6 0 0.336041 -1.628379 -0.091839 12 1 0 0.197843 -2.105235 -1.049743 13 1 0 0.363896 -2.351746 0.708243 14 6 0 0.331169 1.628788 0.097960 15 1 0 0.190408 2.095906 1.060323 16 1 0 0.356863 2.360208 -0.694899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1327836 3.2769922 1.9535276 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0398513708 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.553138169 A.U. after 12 cycles Convg = 0.5173D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090558 0.000060201 0.000416778 2 1 -0.000159367 0.000014867 -0.000031099 3 6 0.000153930 -0.000065964 -0.000092946 4 1 0.000140262 0.000074007 0.000039613 5 6 -0.017799981 -0.079449194 0.031267306 6 1 0.000193359 -0.000774966 -0.000535171 7 1 0.000578363 0.000528930 0.000051242 8 6 0.018027097 -0.074599470 -0.041373494 9 1 -0.000538680 0.000548859 0.000056685 10 1 -0.000206340 -0.000831080 0.000466453 11 6 -0.017941399 0.075062547 0.040142203 12 1 0.000263329 -0.000185921 0.000424495 13 1 0.000280729 0.000091844 -0.000225713 14 6 0.017487810 0.079684318 -0.030208975 15 1 -0.000249754 -0.000042714 -0.000554355 16 1 -0.000319918 -0.000116263 0.000156978 ------------------------------------------------------------------- Cartesian Forces: Max 0.079684318 RMS 0.025144768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.085022318 RMS 0.012890776 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 Eigenvalues --- -0.00279 0.00012 0.01066 0.01226 0.01538 Eigenvalues --- 0.02725 0.03218 0.04063 0.04169 0.04309 Eigenvalues --- 0.04748 0.05492 0.05747 0.07299 0.08020 Eigenvalues --- 0.08164 0.08848 0.08910 0.09255 0.11327 Eigenvalues --- 0.11830 0.16002 0.16059 0.20316 0.20742 Eigenvalues --- 0.22008 0.24425 0.26100 0.28589 0.37220 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37233 0.37279 0.52012 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 D15 D14 D7 D16 1 0.24517 -0.24161 -0.24009 0.23531 -0.23342 D9 D5 D10 D8 D12 1 0.22412 0.21875 0.21427 0.19771 -0.19135 RFO step: Lambda0=1.380798134D-05 Lambda=-1.17200068D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.316 Iteration 1 RMS(Cart)= 0.03124460 RMS(Int)= 0.00056197 Iteration 2 RMS(Cart)= 0.00068731 RMS(Int)= 0.00015327 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00015327 Iteration 1 RMS(Cart)= 0.00001869 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04160 -0.00001 0.00000 -0.00005 -0.00005 2.04155 R2 2.49549 -0.00373 0.00000 -0.00009 0.00010 2.49559 R3 2.80569 -0.00214 0.00000 0.00149 0.00159 2.80729 R4 2.04175 -0.00006 0.00000 -0.00023 -0.00023 2.04151 R5 2.80636 -0.00244 0.00000 0.00068 0.00081 2.80717 R6 2.03174 0.00002 0.00000 0.00005 0.00005 2.03180 R7 2.03745 -0.00001 0.00000 0.00038 0.00038 2.03783 R8 2.80032 0.00227 0.00000 -0.00042 -0.00056 2.79976 R9 4.15740 -0.08501 0.00000 0.00000 0.00000 4.15740 R10 2.03744 0.00001 0.00000 0.00047 0.00047 2.03792 R11 2.03175 0.00004 0.00000 0.00006 0.00006 2.03181 R12 4.15740 -0.08502 0.00000 0.00000 0.00000 4.15740 R13 2.03887 0.00006 0.00000 0.00028 0.00028 2.03914 R14 2.03895 -0.00002 0.00000 -0.00018 -0.00018 2.03877 R15 2.03894 0.00003 0.00000 0.00022 0.00022 2.03916 R16 2.03903 -0.00009 0.00000 -0.00046 -0.00046 2.03857 A1 2.02727 0.00266 0.00000 0.00076 0.00081 2.02808 A2 1.97268 0.00263 0.00000 0.00089 0.00093 1.97361 A3 2.28324 -0.00529 0.00000 -0.00168 -0.00179 2.28145 A4 2.02679 0.00279 0.00000 0.00121 0.00125 2.02803 A5 2.28390 -0.00547 0.00000 -0.00242 -0.00249 2.28142 A6 1.97248 0.00268 0.00000 0.00121 0.00124 1.97372 A7 1.96417 0.00077 0.00000 0.00148 0.00136 1.96553 A8 2.01806 -0.00256 0.00000 -0.00067 -0.00051 2.01755 A9 1.78861 0.00063 0.00000 0.00619 0.00631 1.79492 A10 2.01190 0.00053 0.00000 0.00229 0.00240 2.01430 A11 1.72531 -0.00426 0.00000 0.00466 0.00500 1.73030 A12 1.91639 0.00512 0.00000 -0.01394 -0.01462 1.90177 A13 2.01234 0.00056 0.00000 0.00210 0.00222 2.01456 A14 2.01801 -0.00261 0.00000 -0.00088 -0.00070 2.01730 A15 1.91797 0.00504 0.00000 -0.01489 -0.01561 1.90236 A16 1.96356 0.00078 0.00000 0.00190 0.00177 1.96533 A17 1.72448 -0.00422 0.00000 0.00479 0.00515 1.72962 A18 1.78799 0.00068 0.00000 0.00708 0.00721 1.79521 A19 1.97171 0.00014 0.00000 -0.00570 -0.00613 1.96558 A20 1.99749 -0.00155 0.00000 0.00007 0.00017 1.99766 A21 1.97772 0.00139 0.00000 0.00018 0.00027 1.97799 A22 1.78909 0.00087 0.00000 0.00077 0.00088 1.78997 A23 1.76027 -0.00087 0.00000 0.00422 0.00438 1.76465 A24 1.94480 0.00006 0.00000 0.00078 0.00073 1.94553 A25 1.97063 0.00022 0.00000 -0.00431 -0.00465 1.96597 A26 1.99818 -0.00147 0.00000 -0.00044 -0.00035 1.99782 A27 1.97833 0.00120 0.00000 -0.00097 -0.00090 1.97743 A28 1.78857 0.00076 0.00000 0.00155 0.00163 1.79020 A29 1.76072 -0.00076 0.00000 0.00341 0.00354 1.76426 A30 1.94447 0.00011 0.00000 0.00131 0.00126 1.94573 D1 -0.01219 -0.00126 0.00000 0.00348 0.00351 -0.00868 D2 3.12180 -0.00100 0.00000 0.00392 0.00395 3.12575 D3 3.12581 -0.00105 0.00000 -0.00496 -0.00493 3.12088 D4 -0.02339 -0.00079 0.00000 -0.00452 -0.00449 -0.02788 D5 3.00903 -0.00096 0.00000 -0.02564 -0.02560 2.98343 D6 -1.23537 -0.00081 0.00000 -0.02871 -0.02875 -1.26413 D7 1.02078 -0.00086 0.00000 -0.02736 -0.02729 0.99349 D8 -0.12905 -0.00116 0.00000 -0.01741 -0.01737 -0.14642 D9 1.90973 -0.00101 0.00000 -0.02049 -0.02052 1.88921 D10 -2.11730 -0.00106 0.00000 -0.01913 -0.01906 -2.13637 D11 -0.14153 -0.00119 0.00000 -0.00442 -0.00439 -0.14591 D12 1.89627 -0.00107 0.00000 -0.00584 -0.00586 1.89041 D13 -2.13003 -0.00115 0.00000 -0.00528 -0.00522 -2.13526 D14 2.99265 -0.00094 0.00000 -0.00400 -0.00396 2.98869 D15 -1.25273 -0.00082 0.00000 -0.00541 -0.00544 -1.25817 D16 1.00415 -0.00090 0.00000 -0.00485 -0.00479 0.99935 D17 -0.57557 -0.00073 0.00000 -0.05955 -0.05954 -0.63511 D18 -2.91649 0.00035 0.00000 -0.06392 -0.06406 -2.98054 D19 1.35395 -0.00242 0.00000 -0.06195 -0.06190 1.29205 D20 1.76587 -0.00180 0.00000 -0.05539 -0.05525 1.71062 D21 -0.57504 -0.00073 0.00000 -0.05977 -0.05977 -0.63481 D22 -2.58779 -0.00349 0.00000 -0.05780 -0.05761 -2.64540 D23 -2.58802 -0.00351 0.00000 -0.05724 -0.05706 -2.64508 D24 1.35425 -0.00244 0.00000 -0.06162 -0.06157 1.29268 D25 -0.65850 -0.00520 0.00000 -0.05965 -0.05942 -0.71791 D26 -1.58088 -0.00167 0.00000 0.05151 0.05158 -1.52930 D27 2.54389 -0.00050 0.00000 0.05339 0.05348 2.59737 D28 0.53606 -0.00060 0.00000 0.05037 0.05042 0.58648 D29 2.68503 -0.00130 0.00000 0.04673 0.04671 2.73174 D30 0.52662 -0.00013 0.00000 0.04861 0.04862 0.57524 D31 -1.48121 -0.00023 0.00000 0.04559 0.04555 -1.43566 D32 0.57286 -0.00175 0.00000 0.04729 0.04726 0.62012 D33 -1.58555 -0.00058 0.00000 0.04917 0.04916 -1.53639 D34 2.68981 -0.00068 0.00000 0.04615 0.04610 2.73591 D35 0.56295 -0.00188 0.00000 0.05783 0.05780 0.62074 D36 -1.59557 -0.00065 0.00000 0.06037 0.06036 -1.53521 D37 2.67941 -0.00069 0.00000 0.05788 0.05783 2.73724 D38 2.67582 -0.00141 0.00000 0.05675 0.05673 2.73255 D39 0.51731 -0.00018 0.00000 0.05929 0.05929 0.57660 D40 -1.49089 -0.00022 0.00000 0.05680 0.05676 -1.43413 D41 -1.59118 -0.00173 0.00000 0.06225 0.06232 -1.52885 D42 2.53350 -0.00050 0.00000 0.06479 0.06489 2.59838 D43 0.52529 -0.00054 0.00000 0.06230 0.06235 0.58765 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000167 0.000300 YES Maximum Displacement 0.125755 0.001800 NO RMS Displacement 0.031431 0.001200 NO Predicted change in Energy=-3.441828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100988 -1.378120 -0.741598 2 1 0 0.183555 -2.314960 -1.273250 3 6 0 -0.111899 -1.462593 0.558998 4 1 0 -0.191405 -2.460378 0.965444 5 6 0 0.209732 1.602811 0.809531 6 1 0 1.271968 1.675770 0.959017 7 1 0 -0.350072 2.195480 1.515403 8 6 0 -0.246230 1.690997 -0.597370 9 1 0 0.307999 2.373582 -1.221789 10 1 0 -1.309147 1.773704 -0.736630 11 6 0 0.237237 -0.192516 -1.626271 12 1 0 1.239858 -0.014246 -1.983144 13 1 0 -0.477892 -0.177636 -2.433938 14 6 0 -0.257097 -0.401172 1.588071 15 1 0 -1.260649 -0.278686 1.965275 16 1 0 0.459174 -0.483990 2.390463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080343 0.000000 3 C 1.320608 2.042291 0.000000 4 H 2.042246 2.274531 1.080322 0.000000 5 C 3.362108 4.437069 3.092396 4.085917 0.000000 6 H 3.686398 4.700381 3.453176 4.387393 1.075181 7 H 4.250662 5.329673 3.788527 4.690911 1.078376 8 C 3.092061 4.085244 3.361601 4.436137 1.481569 9 H 3.787967 4.690475 4.250147 5.329217 2.174857 10 H 3.452897 4.385578 3.685875 4.698282 2.174123 11 C 1.485552 2.152272 2.551547 3.470435 3.026067 12 H 2.167628 2.629260 3.222955 4.089774 3.387486 13 H 2.154130 2.520488 3.277610 4.104727 3.763364 14 C 2.551472 3.470435 1.485493 2.152280 2.200000 15 H 3.223348 4.089032 2.167689 2.627303 2.652885 16 H 3.276824 4.105023 2.153614 2.521912 2.629887 6 7 8 9 10 6 H 0.000000 7 H 1.791837 0.000000 8 C 2.174281 2.174648 0.000000 9 H 2.484369 2.820815 1.078420 0.000000 10 H 3.089816 2.483823 1.075186 1.791757 0.000000 11 C 3.353337 3.989683 2.200000 2.598743 2.654955 12 H 3.393154 4.432900 2.652675 2.673900 3.353802 13 H 4.243733 4.609264 2.630293 2.931833 2.716536 14 C 2.654700 2.599332 3.025466 3.989223 3.352780 15 H 3.353595 2.674516 3.387602 4.433121 3.393369 16 H 2.715554 2.932605 3.762355 4.608355 4.242978 11 12 13 14 15 11 C 0.000000 12 H 1.079068 0.000000 13 H 1.078869 1.783417 0.000000 14 C 3.258818 3.891550 4.034263 0.000000 15 H 3.892337 4.681076 4.469451 1.079075 0.000000 16 H 4.033406 4.467501 4.924103 1.078766 1.783459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455129 0.657859 0.048005 2 1 0 2.424722 1.132948 0.084322 3 6 0 1.454437 -0.659288 -0.047547 4 1 0 2.423512 -1.134997 -0.088637 5 6 0 -1.619421 -0.680955 0.289854 6 1 0 -1.697583 -0.729868 1.361074 7 1 0 -2.258774 -1.394148 -0.205602 8 6 0 -1.618275 0.682312 -0.290276 9 1 0 -2.256786 1.396668 0.204687 10 1 0 -1.696115 0.731085 -1.361532 11 6 0 0.329792 1.626111 0.102508 12 1 0 0.179050 2.081958 1.068876 13 1 0 0.364281 2.365895 -0.682022 14 6 0 0.328096 -1.626286 -0.101968 15 1 0 0.177396 -2.082938 -1.067970 16 1 0 0.361750 -2.365126 0.683347 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1410457 3.2839672 1.9654362 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2296281911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.553471057 A.U. after 12 cycles Convg = 0.6770D-08 -V/T = 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000706703 -0.000014343 0.000291775 2 1 0.000061327 0.000022644 0.000015635 3 6 0.000331337 0.000069286 -0.000449691 4 1 0.000083755 0.000015339 0.000035998 5 6 -0.019092527 -0.079665688 0.031924926 6 1 0.000136369 -0.000677212 -0.000401808 7 1 0.000500430 0.000472226 0.000044749 8 6 0.019768482 -0.074648453 -0.041956579 9 1 -0.000514277 0.000481861 0.000069713 10 1 -0.000132909 -0.000749498 0.000296380 11 6 -0.019478778 0.075003817 0.040541019 12 1 0.000163579 -0.000048606 0.000396668 13 1 0.000292321 0.000009893 -0.000234246 14 6 0.019012996 0.079745752 -0.030508275 15 1 -0.000156512 -0.000055282 -0.000409354 16 1 -0.000268888 0.000038264 0.000343090 ------------------------------------------------------------------- Cartesian Forces: Max 0.079745752 RMS 0.025313863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.085408444 RMS 0.012963214 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 Eigenvalues --- -0.00280 0.00042 0.01069 0.01234 0.01540 Eigenvalues --- 0.02737 0.03282 0.04123 0.04193 0.04340 Eigenvalues --- 0.04814 0.05501 0.05766 0.07239 0.07923 Eigenvalues --- 0.08054 0.08801 0.08855 0.09160 0.11277 Eigenvalues --- 0.11750 0.16002 0.16058 0.20074 0.20521 Eigenvalues --- 0.22006 0.24410 0.26054 0.28570 0.37220 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37233 0.37279 0.51947 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 D7 D15 D14 D9 1 0.25003 0.23867 -0.23791 -0.23658 0.22963 D16 D5 D10 D8 D12 1 -0.22933 0.22181 0.21826 0.20140 -0.18728 RFO step: Lambda0=2.965685112D-07 Lambda=-8.26754803D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.373 Iteration 1 RMS(Cart)= 0.03091221 RMS(Int)= 0.00055863 Iteration 2 RMS(Cart)= 0.00067884 RMS(Int)= 0.00014854 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00014854 Iteration 1 RMS(Cart)= 0.00001785 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04155 -0.00002 0.00000 -0.00011 -0.00011 2.04145 R2 2.49559 -0.00397 0.00000 -0.00027 -0.00008 2.49550 R3 2.80729 -0.00232 0.00000 0.00131 0.00142 2.80871 R4 2.04151 -0.00001 0.00000 -0.00010 -0.00010 2.04142 R5 2.80717 -0.00228 0.00000 0.00135 0.00147 2.80864 R6 2.03180 0.00003 0.00000 0.00007 0.00007 2.03187 R7 2.03783 0.00003 0.00000 0.00057 0.00057 2.03840 R8 2.79976 0.00258 0.00000 0.00156 0.00142 2.80118 R9 4.15740 -0.08540 0.00000 0.00000 0.00000 4.15740 R10 2.03792 0.00000 0.00000 0.00047 0.00047 2.03839 R11 2.03181 0.00004 0.00000 0.00007 0.00007 2.03187 R12 4.15740 -0.08541 0.00000 0.00000 0.00000 4.15740 R13 2.03914 0.00001 0.00000 0.00011 0.00011 2.03925 R14 2.03877 -0.00002 0.00000 -0.00012 -0.00012 2.03865 R15 2.03916 0.00000 0.00000 0.00006 0.00006 2.03922 R16 2.03857 0.00007 0.00000 0.00018 0.00018 2.03875 A1 2.02808 0.00278 0.00000 0.00094 0.00097 2.02904 A2 1.97361 0.00273 0.00000 0.00083 0.00087 1.97447 A3 2.28145 -0.00551 0.00000 -0.00169 -0.00178 2.27966 A4 2.02803 0.00278 0.00000 0.00097 0.00101 2.02904 A5 2.28142 -0.00548 0.00000 -0.00171 -0.00180 2.27961 A6 1.97372 0.00270 0.00000 0.00073 0.00078 1.97450 A7 1.96553 0.00075 0.00000 0.00123 0.00111 1.96664 A8 2.01755 -0.00267 0.00000 -0.00079 -0.00064 2.01691 A9 1.79492 0.00090 0.00000 0.00550 0.00561 1.80053 A10 2.01430 0.00069 0.00000 0.00274 0.00286 2.01716 A11 1.73030 -0.00450 0.00000 0.00626 0.00660 1.73690 A12 1.90177 0.00506 0.00000 -0.01497 -0.01565 1.88612 A13 2.01456 0.00068 0.00000 0.00236 0.00249 2.01705 A14 2.01730 -0.00264 0.00000 -0.00039 -0.00025 2.01705 A15 1.90236 0.00498 0.00000 -0.01584 -0.01652 1.88584 A16 1.96533 0.00075 0.00000 0.00137 0.00125 1.96658 A17 1.72962 -0.00443 0.00000 0.00680 0.00714 1.73676 A18 1.79521 0.00090 0.00000 0.00567 0.00578 1.80099 A19 1.96558 0.00037 0.00000 -0.00586 -0.00623 1.95935 A20 1.99766 -0.00161 0.00000 0.00055 0.00063 1.99829 A21 1.97799 0.00141 0.00000 0.00017 0.00025 1.97824 A22 1.78997 0.00081 0.00000 0.00087 0.00097 1.79094 A23 1.76465 -0.00099 0.00000 0.00421 0.00435 1.76900 A24 1.94553 0.00006 0.00000 0.00030 0.00025 1.94578 A25 1.96597 0.00031 0.00000 -0.00630 -0.00668 1.95929 A26 1.99782 -0.00166 0.00000 -0.00045 -0.00036 1.99746 A27 1.97743 0.00149 0.00000 0.00156 0.00164 1.97907 A28 1.79020 0.00086 0.00000 0.00128 0.00137 1.79158 A29 1.76426 -0.00100 0.00000 0.00411 0.00425 1.76851 A30 1.94573 0.00003 0.00000 0.00003 -0.00001 1.94572 D1 -0.00868 -0.00151 0.00000 -0.00401 -0.00398 -0.01265 D2 3.12575 -0.00123 0.00000 -0.00590 -0.00587 3.11989 D3 3.12088 -0.00110 0.00000 0.00516 0.00520 3.12608 D4 -0.02788 -0.00081 0.00000 0.00327 0.00331 -0.02456 D5 2.98343 -0.00100 0.00000 -0.00644 -0.00641 2.97703 D6 -1.26413 -0.00081 0.00000 -0.00913 -0.00917 -1.27329 D7 0.99349 -0.00090 0.00000 -0.00804 -0.00798 0.98551 D8 -0.14642 -0.00141 0.00000 -0.01539 -0.01536 -0.16178 D9 1.88921 -0.00122 0.00000 -0.01808 -0.01812 1.87109 D10 -2.13637 -0.00131 0.00000 -0.01699 -0.01693 -2.15330 D11 -0.14591 -0.00133 0.00000 -0.01561 -0.01557 -0.16148 D12 1.89041 -0.00114 0.00000 -0.01878 -0.01881 1.87159 D13 -2.13526 -0.00123 0.00000 -0.01769 -0.01762 -2.15288 D14 2.98869 -0.00105 0.00000 -0.01745 -0.01741 2.97128 D15 -1.25817 -0.00086 0.00000 -0.02063 -0.02066 -1.27883 D16 0.99935 -0.00095 0.00000 -0.01953 -0.01947 0.97988 D17 -0.63511 -0.00070 0.00000 -0.06069 -0.06069 -0.69580 D18 -2.98054 0.00034 0.00000 -0.06510 -0.06523 -3.04578 D19 1.29205 -0.00264 0.00000 -0.06109 -0.06104 1.23101 D20 1.71062 -0.00175 0.00000 -0.05653 -0.05639 1.65423 D21 -0.63481 -0.00071 0.00000 -0.06094 -0.06093 -0.69574 D22 -2.64540 -0.00369 0.00000 -0.05692 -0.05674 -2.70214 D23 -2.64508 -0.00371 0.00000 -0.05683 -0.05665 -2.70173 D24 1.29268 -0.00267 0.00000 -0.06124 -0.06120 1.23148 D25 -0.71791 -0.00565 0.00000 -0.05722 -0.05700 -0.77491 D26 -1.52930 -0.00195 0.00000 0.05741 0.05747 -1.47183 D27 2.59737 -0.00067 0.00000 0.06055 0.06064 2.65802 D28 0.58648 -0.00064 0.00000 0.05871 0.05876 0.64524 D29 2.73174 -0.00152 0.00000 0.05243 0.05241 2.78415 D30 0.57524 -0.00024 0.00000 0.05558 0.05558 0.63081 D31 -1.43566 -0.00021 0.00000 0.05374 0.05370 -1.38196 D32 0.62012 -0.00206 0.00000 0.05213 0.05210 0.67222 D33 -1.53639 -0.00077 0.00000 0.05528 0.05527 -1.48111 D34 2.73591 -0.00075 0.00000 0.05344 0.05339 2.78930 D35 0.62074 -0.00201 0.00000 0.05167 0.05162 0.67236 D36 -1.53521 -0.00078 0.00000 0.05362 0.05361 -1.48160 D37 2.73724 -0.00076 0.00000 0.05159 0.05154 2.78878 D38 2.73255 -0.00149 0.00000 0.05148 0.05144 2.78399 D39 0.57660 -0.00026 0.00000 0.05343 0.05342 0.63003 D40 -1.43413 -0.00025 0.00000 0.05140 0.05136 -1.38278 D41 -1.52885 -0.00191 0.00000 0.05683 0.05689 -1.47197 D42 2.59838 -0.00068 0.00000 0.05878 0.05887 2.65725 D43 0.58765 -0.00066 0.00000 0.05676 0.05680 0.64445 Item Value Threshold Converged? Maximum Force 0.000701 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.123533 0.001800 NO RMS Displacement 0.031110 0.001200 NO Predicted change in Energy=-2.723292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104459 -1.374904 -0.740712 2 1 0 0.197485 -2.311184 -1.271508 3 6 0 -0.118326 -1.459368 0.558181 4 1 0 -0.198627 -2.456715 0.965412 5 6 0 0.233334 1.597322 0.801416 6 1 0 1.301948 1.640329 0.912344 7 1 0 -0.284701 2.209173 1.523094 8 6 0 -0.269249 1.685232 -0.590331 9 1 0 0.244386 2.388102 -1.227259 10 1 0 -1.338164 1.734944 -0.695444 11 6 0 0.250067 -0.187088 -1.622187 12 1 0 1.258556 0.000426 -1.957304 13 1 0 -0.447925 -0.176992 -2.444701 14 6 0 -0.271847 -0.395504 1.584639 15 1 0 -1.281655 -0.260582 1.940391 16 1 0 0.426382 -0.485143 2.402182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080287 0.000000 3 C 1.320564 2.042814 0.000000 4 H 2.042801 2.276378 1.080271 0.000000 5 C 3.350953 4.424332 3.086451 4.080282 0.000000 6 H 3.641181 4.647957 3.427934 4.363521 1.075217 7 H 4.256979 5.336285 3.796964 4.699887 1.078676 8 C 3.086536 4.080831 3.351174 4.425048 1.482321 9 H 3.796909 4.699728 4.257039 5.336321 2.177378 10 H 3.428464 4.365915 3.641869 4.650483 2.174658 11 C 1.486306 2.153491 2.551160 3.471052 3.009692 12 H 2.168771 2.634337 3.217836 4.086954 3.348386 13 H 2.154925 2.519466 3.281833 4.109520 3.761592 14 C 2.551095 3.470977 1.486268 2.153462 2.200000 15 H 3.217349 4.087679 2.168162 2.635628 2.654103 16 H 3.282239 4.108871 2.155496 2.518342 2.633701 6 7 8 9 10 6 H 0.000000 7 H 1.792779 0.000000 8 C 2.174560 2.177456 0.000000 9 H 2.501100 2.806490 1.078668 0.000000 10 H 3.092593 2.501318 1.075221 1.792738 0.000000 11 C 3.296931 3.990092 2.200000 2.605303 2.659988 12 H 3.305456 4.401519 2.653559 2.694903 3.368055 13 H 4.199341 4.632907 2.634102 2.922528 2.740059 14 C 2.659591 2.605436 3.009977 3.990204 3.297669 15 H 3.368286 2.695876 3.348986 4.402083 3.306500 16 H 2.739318 2.921948 3.761591 4.632656 4.199726 11 12 13 14 15 11 C 0.000000 12 H 1.079127 0.000000 13 H 1.078807 1.783567 0.000000 14 C 3.255697 3.878692 4.039101 0.000000 15 H 3.878600 4.659702 4.464429 1.079109 0.000000 16 H 4.039242 4.464685 4.934739 1.078859 1.783556 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452005 0.658864 0.049533 2 1 0 2.420626 1.135066 0.094534 3 6 0 1.452479 -0.657916 -0.050366 4 1 0 2.421463 -1.133829 -0.089891 5 6 0 -1.612170 -0.671145 0.315604 6 1 0 -1.658180 -0.678522 1.389810 7 1 0 -2.270812 -1.397552 -0.133913 8 6 0 -1.612862 0.670173 -0.315381 9 1 0 -2.271678 1.396053 0.134714 10 1 0 -1.659753 0.677674 -1.389553 11 6 0 0.323486 1.624260 0.109205 12 1 0 0.161538 2.063662 1.081426 13 1 0 0.363351 2.376740 -0.662812 14 6 0 0.324642 -1.624087 -0.109439 15 1 0 0.163492 -2.063492 -1.081771 16 1 0 0.364476 -2.376693 0.662528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1473263 3.2923665 1.9779456 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4148068749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.553730028 A.U. after 10 cycles Convg = 0.6465D-08 -V/T = 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040727 0.000000646 0.000377134 2 1 -0.000241156 -0.000003691 -0.000021437 3 6 0.000508490 0.000022766 -0.000286364 4 1 0.000029341 -0.000010515 -0.000017947 5 6 -0.020879752 -0.079686940 0.032264280 6 1 0.000080158 -0.000548483 -0.000308031 7 1 0.000389657 0.000347053 -0.000044610 8 6 0.021425713 -0.074749898 -0.042198124 9 1 -0.000388956 0.000341949 0.000082002 10 1 -0.000072765 -0.000599568 0.000241299 11 6 -0.021491393 0.075082723 0.040810786 12 1 0.000165166 -0.000095260 0.000390620 13 1 0.000266581 0.000047056 -0.000224172 14 6 0.020613695 0.079864353 -0.030869365 15 1 -0.000165758 0.000083892 -0.000341948 16 1 -0.000279750 -0.000096083 0.000145877 ------------------------------------------------------------------- Cartesian Forces: Max 0.079864353 RMS 0.025485989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.085803730 RMS 0.013037053 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 Eigenvalues --- -0.00277 0.00071 0.01075 0.01240 0.01544 Eigenvalues --- 0.02748 0.03349 0.04173 0.04219 0.04375 Eigenvalues --- 0.04893 0.05508 0.05785 0.07182 0.07822 Eigenvalues --- 0.07942 0.08741 0.08798 0.09056 0.11221 Eigenvalues --- 0.11664 0.16002 0.16059 0.19818 0.20282 Eigenvalues --- 0.22006 0.24395 0.26006 0.28553 0.37220 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37233 0.37279 0.51887 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 D7 D15 D14 D9 1 0.25142 0.23892 -0.23885 -0.23710 0.22971 D16 D5 D10 D8 D12 1 -0.22939 0.22186 0.21721 0.20016 -0.18718 RFO step: Lambda0=1.899608539D-08 Lambda=-4.38843198D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.03081836 RMS(Int)= 0.00055506 Iteration 2 RMS(Cart)= 0.00067118 RMS(Int)= 0.00014227 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00014227 Iteration 1 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04145 -0.00001 0.00000 -0.00010 -0.00010 2.04135 R2 2.49550 -0.00413 0.00000 -0.00026 -0.00009 2.49542 R3 2.80871 -0.00242 0.00000 0.00173 0.00185 2.81056 R4 2.04142 0.00000 0.00000 -0.00011 -0.00011 2.04131 R5 2.80864 -0.00239 0.00000 0.00187 0.00197 2.81061 R6 2.03187 0.00003 0.00000 0.00011 0.00011 2.03198 R7 2.03840 -0.00002 0.00000 0.00040 0.00040 2.03880 R8 2.80118 0.00230 0.00000 0.00198 0.00186 2.80304 R9 4.15740 -0.08580 0.00000 0.00000 0.00000 4.15740 R10 2.03839 -0.00001 0.00000 0.00043 0.00043 2.03882 R11 2.03187 0.00002 0.00000 0.00008 0.00008 2.03195 R12 4.15740 -0.08580 0.00000 0.00000 0.00000 4.15740 R13 2.03925 0.00002 0.00000 0.00017 0.00017 2.03943 R14 2.03865 0.00000 0.00000 -0.00012 -0.00012 2.03853 R15 2.03922 0.00005 0.00000 0.00035 0.00035 2.03957 R16 2.03875 -0.00006 0.00000 -0.00031 -0.00031 2.03844 A1 2.02904 0.00285 0.00000 0.00061 0.00064 2.02968 A2 1.97447 0.00288 0.00000 0.00106 0.00109 1.97557 A3 2.27966 -0.00574 0.00000 -0.00168 -0.00176 2.27790 A4 2.02904 0.00285 0.00000 0.00079 0.00083 2.02987 A5 2.27961 -0.00573 0.00000 -0.00216 -0.00226 2.27735 A6 1.97450 0.00288 0.00000 0.00142 0.00146 1.97596 A7 1.96664 0.00076 0.00000 0.00153 0.00141 1.96805 A8 2.01691 -0.00276 0.00000 -0.00091 -0.00078 2.01613 A9 1.80053 0.00116 0.00000 0.00476 0.00485 1.80538 A10 2.01716 0.00081 0.00000 0.00313 0.00327 2.02043 A11 1.73690 -0.00469 0.00000 0.00741 0.00775 1.74465 A12 1.88612 0.00496 0.00000 -0.01613 -0.01679 1.86933 A13 2.01705 0.00080 0.00000 0.00330 0.00344 2.02050 A14 2.01705 -0.00276 0.00000 -0.00150 -0.00138 2.01567 A15 1.88584 0.00498 0.00000 -0.01623 -0.01685 1.86899 A16 1.96658 0.00076 0.00000 0.00159 0.00147 1.96805 A17 1.73676 -0.00469 0.00000 0.00776 0.00809 1.74485 A18 1.80099 0.00114 0.00000 0.00503 0.00510 1.80608 A19 1.95935 0.00063 0.00000 -0.00578 -0.00612 1.95323 A20 1.99829 -0.00187 0.00000 -0.00212 -0.00206 1.99624 A21 1.97824 0.00154 0.00000 0.00239 0.00247 1.98071 A22 1.79094 0.00086 0.00000 -0.00031 -0.00025 1.79070 A23 1.76900 -0.00120 0.00000 0.00564 0.00577 1.77477 A24 1.94578 0.00009 0.00000 0.00058 0.00054 1.94632 A25 1.95929 0.00062 0.00000 -0.00676 -0.00716 1.95214 A26 1.99746 -0.00175 0.00000 -0.00026 -0.00018 1.99728 A27 1.97907 0.00143 0.00000 0.00088 0.00097 1.98004 A28 1.79158 0.00077 0.00000 -0.00036 -0.00027 1.79131 A29 1.76851 -0.00112 0.00000 0.00612 0.00628 1.77479 A30 1.94572 0.00009 0.00000 0.00070 0.00065 1.94637 D1 -0.01265 -0.00157 0.00000 0.00209 0.00213 -0.01052 D2 3.11989 -0.00117 0.00000 0.00985 0.00989 3.12977 D3 3.12608 -0.00134 0.00000 -0.00436 -0.00431 3.12177 D4 -0.02456 -0.00094 0.00000 0.00340 0.00344 -0.02112 D5 2.97703 -0.00122 0.00000 -0.01721 -0.01717 2.95986 D6 -1.27329 -0.00094 0.00000 -0.02319 -0.02321 -1.29650 D7 0.98551 -0.00110 0.00000 -0.02207 -0.02202 0.96349 D8 -0.16178 -0.00145 0.00000 -0.01092 -0.01089 -0.17266 D9 1.87109 -0.00117 0.00000 -0.01690 -0.01692 1.85416 D10 -2.15330 -0.00133 0.00000 -0.01578 -0.01573 -2.16903 D11 -0.16148 -0.00153 0.00000 -0.01896 -0.01891 -0.18039 D12 1.87159 -0.00128 0.00000 -0.02441 -0.02445 1.84715 D13 -2.15288 -0.00143 0.00000 -0.02282 -0.02276 -2.17564 D14 2.97128 -0.00113 0.00000 -0.01139 -0.01135 2.95993 D15 -1.27883 -0.00089 0.00000 -0.01685 -0.01688 -1.29571 D16 0.97988 -0.00104 0.00000 -0.01526 -0.01519 0.96469 D17 -0.69580 -0.00064 0.00000 -0.06070 -0.06070 -0.75650 D18 -3.04578 0.00039 0.00000 -0.06530 -0.06541 -3.11119 D19 1.23101 -0.00282 0.00000 -0.05969 -0.05965 1.17137 D20 1.65423 -0.00166 0.00000 -0.05572 -0.05559 1.59865 D21 -0.69574 -0.00064 0.00000 -0.06032 -0.06030 -0.75604 D22 -2.70214 -0.00384 0.00000 -0.05471 -0.05454 -2.75667 D23 -2.70173 -0.00385 0.00000 -0.05518 -0.05501 -2.75674 D24 1.23148 -0.00282 0.00000 -0.05978 -0.05972 1.17176 D25 -0.77491 -0.00603 0.00000 -0.05417 -0.05396 -0.82887 D26 -1.47183 -0.00208 0.00000 0.05940 0.05946 -1.41237 D27 2.65802 -0.00079 0.00000 0.06358 0.06367 2.72169 D28 0.64524 -0.00076 0.00000 0.06085 0.06089 0.70614 D29 2.78415 -0.00163 0.00000 0.05379 0.05375 2.83790 D30 0.63081 -0.00035 0.00000 0.05797 0.05797 0.68878 D31 -1.38196 -0.00031 0.00000 0.05524 0.05519 -1.32677 D32 0.67222 -0.00223 0.00000 0.05302 0.05300 0.72522 D33 -1.48111 -0.00094 0.00000 0.05721 0.05721 -1.42391 D34 2.78930 -0.00091 0.00000 0.05448 0.05443 2.84373 D35 0.67236 -0.00228 0.00000 0.04618 0.04614 0.71851 D36 -1.48160 -0.00091 0.00000 0.05205 0.05204 -1.42956 D37 2.78878 -0.00088 0.00000 0.04960 0.04955 2.83833 D38 2.78399 -0.00168 0.00000 0.04727 0.04724 2.83123 D39 0.63003 -0.00031 0.00000 0.05314 0.05313 0.68316 D40 -1.38278 -0.00028 0.00000 0.05069 0.05064 -1.33213 D41 -1.47197 -0.00213 0.00000 0.05315 0.05321 -1.41875 D42 2.65725 -0.00076 0.00000 0.05903 0.05911 2.71636 D43 0.64445 -0.00073 0.00000 0.05657 0.05662 0.70107 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.123115 0.001800 NO RMS Displacement 0.031019 0.001200 NO Predicted change in Energy=-1.681388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112354 -1.371593 -0.738981 2 1 0 0.204494 -2.307420 -1.270626 3 6 0 -0.119604 -1.456208 0.558249 4 1 0 -0.205629 -2.453172 0.965096 5 6 0 0.256509 1.591910 0.792991 6 1 0 1.329231 1.604989 0.865914 7 1 0 -0.219551 2.221852 1.528202 8 6 0 -0.291511 1.679078 -0.582606 9 1 0 0.180444 2.401160 -1.230581 10 1 0 -1.364335 1.695413 -0.653137 11 6 0 0.262277 -0.181329 -1.618078 12 1 0 1.275996 0.016307 -1.931175 13 1 0 -0.418351 -0.176519 -2.454982 14 6 0 -0.285502 -0.389277 1.581102 15 1 0 -1.302326 -0.241791 1.911548 16 1 0 0.391627 -0.485350 2.415276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080235 0.000000 3 C 1.320518 2.043131 0.000000 4 H 2.043234 2.277696 1.080214 0.000000 5 C 3.339172 4.412029 3.080193 4.075031 0.000000 6 H 3.593956 4.597475 3.400692 4.339850 1.075278 7 H 4.261822 5.341119 3.805118 4.708835 1.078886 8 C 3.081259 4.075728 3.340827 4.413417 1.483304 9 H 3.805256 4.708812 4.262538 5.341777 2.180714 10 H 3.405070 4.343407 3.598545 4.601308 2.174657 11 C 1.487286 2.155070 2.550990 3.471743 2.992937 12 H 2.168330 2.642754 3.211422 4.084351 3.308015 13 H 2.157432 2.516222 3.287311 4.114041 3.759270 14 C 2.550690 3.471559 1.487310 2.155343 2.200000 15 H 3.209840 4.082102 2.169114 2.643618 2.653978 16 H 3.288275 4.115924 2.156959 2.516358 2.639143 6 7 8 9 10 6 H 0.000000 7 H 1.793843 0.000000 8 C 2.174973 2.180663 0.000000 9 H 2.519701 2.793390 1.078895 0.000000 10 H 3.093702 2.519108 1.075264 1.793839 0.000000 11 C 3.240300 3.988297 2.200000 2.612681 2.664421 12 H 3.217212 4.366735 2.653399 2.716356 3.379959 13 H 4.154055 4.653758 2.639152 2.915844 2.765079 14 C 2.663823 2.612497 2.993287 3.988635 3.240623 15 H 3.380686 2.718252 3.306402 4.365406 3.214687 16 H 2.765708 2.913654 3.760149 4.654977 4.153828 11 12 13 14 15 11 C 0.000000 12 H 1.079220 0.000000 13 H 1.078743 1.783920 0.000000 14 C 3.252393 3.865083 4.043871 0.000000 15 H 3.861334 4.634747 4.455587 1.079295 0.000000 16 H 4.046864 4.463788 4.946803 1.078694 1.783968 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.449059 0.659166 -0.053283 2 1 0 -2.417050 1.136850 -0.094767 3 6 0 -1.450392 -0.657278 0.050361 4 1 0 -2.419225 -1.132995 0.094163 5 6 0 1.604847 -0.660303 -0.340912 6 1 0 1.617957 -0.626931 -1.415591 7 1 0 2.282087 -1.397131 0.062108 8 6 0 1.607081 0.657813 0.339351 9 1 0 2.284680 1.393344 -0.065456 10 1 0 1.623476 0.623921 1.413955 11 6 0 -0.317485 1.622424 -0.114050 12 1 0 -0.144376 2.045113 -1.091845 13 1 0 -0.362776 2.387323 0.645269 14 6 0 -0.320151 -1.621722 0.117406 15 1 0 -0.147722 -2.040058 1.097273 16 1 0 -0.366098 -2.390039 -0.638344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1541237 3.3009090 1.9910660 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6068499979 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.553882924 A.U. after 12 cycles Convg = 0.7191D-08 -V/T = 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000732985 -0.000011426 0.000134738 2 1 0.000122498 0.000002584 0.000019326 3 6 0.000049327 0.000136513 -0.000248210 4 1 0.000192265 -0.000003714 0.000031265 5 6 -0.022464788 -0.079753663 0.032541003 6 1 0.000004087 -0.000349932 -0.000172202 7 1 0.000226357 0.000225945 -0.000096156 8 6 0.022946998 -0.074820753 -0.042393917 9 1 -0.000217158 0.000186110 0.000123523 10 1 -0.000016511 -0.000386487 0.000083013 11 6 -0.022655174 0.075021795 0.041345825 12 1 0.000104256 0.000069139 0.000201004 13 1 0.000195675 -0.000102885 -0.000076200 14 6 0.022517659 0.079796085 -0.031331798 15 1 -0.000063776 0.000042543 -0.000314291 16 1 -0.000208729 -0.000051854 0.000153077 ------------------------------------------------------------------- Cartesian Forces: Max 0.079796085 RMS 0.025639660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086183295 RMS 0.013107337 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 Eigenvalues --- -0.00274 0.00101 0.01084 0.01247 0.01547 Eigenvalues --- 0.02757 0.03417 0.04212 0.04251 0.04410 Eigenvalues --- 0.04982 0.05515 0.05807 0.07133 0.07721 Eigenvalues --- 0.07829 0.08677 0.08745 0.08944 0.11163 Eigenvalues --- 0.11574 0.16002 0.16059 0.19571 0.20043 Eigenvalues --- 0.22005 0.24379 0.25958 0.28539 0.37220 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37233 0.37279 0.51828 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 D15 D14 D7 D16 1 0.25095 -0.24165 -0.23879 0.23756 -0.23115 D9 D5 D10 D8 D12 1 0.22756 0.22091 0.21417 0.19752 -0.18921 RFO step: Lambda0=6.346677669D-07 Lambda=-1.00434809D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02659353 RMS(Int)= 0.00041401 Iteration 2 RMS(Cart)= 0.00049053 RMS(Int)= 0.00009415 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009415 Iteration 1 RMS(Cart)= 0.00001177 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04135 0.00000 0.00000 -0.00009 -0.00009 2.04126 R2 2.49542 -0.00426 0.00000 -0.00019 -0.00008 2.49534 R3 2.81056 -0.00259 0.00000 0.00157 0.00162 2.81219 R4 2.04131 0.00000 0.00000 -0.00011 -0.00011 2.04120 R5 2.81061 -0.00263 0.00000 0.00207 0.00216 2.81277 R6 2.03198 -0.00001 0.00000 0.00003 0.00003 2.03201 R7 2.03880 -0.00003 0.00000 0.00017 0.00017 2.03897 R8 2.80304 0.00202 0.00000 0.00297 0.00289 2.80593 R9 4.15740 -0.08618 0.00000 0.00000 0.00000 4.15740 R10 2.03882 -0.00004 0.00000 0.00018 0.00018 2.03899 R11 2.03195 0.00001 0.00000 0.00008 0.00008 2.03203 R12 4.15740 -0.08616 0.00000 0.00000 0.00000 4.15740 R13 2.03943 0.00005 0.00000 0.00041 0.00041 2.03984 R14 2.03853 -0.00006 0.00000 -0.00049 -0.00049 2.03804 R15 2.03957 -0.00003 0.00000 0.00013 0.00013 2.03971 R16 2.03844 -0.00001 0.00000 -0.00029 -0.00029 2.03815 A1 2.02968 0.00301 0.00000 0.00078 0.00076 2.03045 A2 1.97557 0.00298 0.00000 0.00094 0.00093 1.97649 A3 2.27790 -0.00598 0.00000 -0.00157 -0.00171 2.27620 A4 2.02987 0.00298 0.00000 0.00027 0.00029 2.03017 A5 2.27735 -0.00596 0.00000 -0.00122 -0.00126 2.27609 A6 1.97596 0.00298 0.00000 0.00094 0.00097 1.97692 A7 1.96805 0.00075 0.00000 0.00133 0.00126 1.96931 A8 2.01613 -0.00282 0.00000 -0.00237 -0.00232 2.01381 A9 1.80538 0.00143 0.00000 0.00162 0.00163 1.80702 A10 2.02043 0.00091 0.00000 0.00388 0.00399 2.02442 A11 1.74465 -0.00487 0.00000 0.00889 0.00911 1.75376 A12 1.86933 0.00486 0.00000 -0.01343 -0.01383 1.85550 A13 2.02050 0.00089 0.00000 0.00327 0.00338 2.02387 A14 2.01567 -0.00281 0.00000 -0.00156 -0.00149 2.01418 A15 1.86899 0.00496 0.00000 -0.01400 -0.01445 1.85454 A16 1.96805 0.00076 0.00000 0.00153 0.00145 1.96950 A17 1.74485 -0.00492 0.00000 0.00847 0.00870 1.75355 A18 1.80608 0.00137 0.00000 0.00208 0.00213 1.80821 A19 1.95323 0.00089 0.00000 -0.00669 -0.00699 1.94625 A20 1.99624 -0.00189 0.00000 -0.00077 -0.00073 1.99550 A21 1.98071 0.00146 0.00000 0.00136 0.00144 1.98215 A22 1.79070 0.00079 0.00000 -0.00332 -0.00327 1.78742 A23 1.77477 -0.00131 0.00000 0.00878 0.00890 1.78366 A24 1.94632 0.00011 0.00000 0.00095 0.00092 1.94724 A25 1.95214 0.00094 0.00000 -0.00502 -0.00523 1.94691 A26 1.99728 -0.00199 0.00000 -0.00388 -0.00386 1.99342 A27 1.98004 0.00154 0.00000 0.00363 0.00369 1.98373 A28 1.79131 0.00080 0.00000 -0.00267 -0.00266 1.78865 A29 1.77479 -0.00137 0.00000 0.00749 0.00757 1.78236 A30 1.94637 0.00012 0.00000 0.00090 0.00088 1.94725 D1 -0.01052 -0.00177 0.00000 -0.00532 -0.00530 -0.01582 D2 3.12977 -0.00150 0.00000 -0.00831 -0.00828 3.12150 D3 3.12177 -0.00129 0.00000 0.01558 0.01560 3.13737 D4 -0.02112 -0.00102 0.00000 0.01259 0.01262 -0.00850 D5 2.95986 -0.00122 0.00000 -0.00551 -0.00547 2.95439 D6 -1.29650 -0.00085 0.00000 -0.01499 -0.01501 -1.31151 D7 0.96349 -0.00108 0.00000 -0.01305 -0.01301 0.95048 D8 -0.17266 -0.00169 0.00000 -0.02589 -0.02585 -0.19852 D9 1.85416 -0.00132 0.00000 -0.03538 -0.03540 1.81876 D10 -2.16903 -0.00155 0.00000 -0.03344 -0.03339 -2.20242 D11 -0.18039 -0.00160 0.00000 -0.01032 -0.01031 -0.19070 D12 1.84715 -0.00124 0.00000 -0.01989 -0.01990 1.82724 D13 -2.17564 -0.00146 0.00000 -0.01879 -0.01876 -2.19440 D14 2.95993 -0.00133 0.00000 -0.01324 -0.01321 2.94672 D15 -1.29571 -0.00097 0.00000 -0.02281 -0.02281 -1.31852 D16 0.96469 -0.00120 0.00000 -0.02170 -0.02167 0.94302 D17 -0.75650 -0.00054 0.00000 -0.05343 -0.05342 -0.80992 D18 -3.11119 0.00047 0.00000 -0.05786 -0.05793 3.11407 D19 1.17137 -0.00296 0.00000 -0.05026 -0.05022 1.12114 D20 1.59865 -0.00155 0.00000 -0.04955 -0.04946 1.54918 D21 -0.75604 -0.00054 0.00000 -0.05397 -0.05397 -0.81002 D22 -2.75667 -0.00397 0.00000 -0.04637 -0.04627 -2.80294 D23 -2.75674 -0.00397 0.00000 -0.04517 -0.04506 -2.80180 D24 1.17176 -0.00297 0.00000 -0.04960 -0.04957 1.12218 D25 -0.82887 -0.00640 0.00000 -0.04200 -0.04187 -0.87074 D26 -1.41237 -0.00230 0.00000 0.04209 0.04212 -1.37025 D27 2.72169 -0.00090 0.00000 0.05107 0.05111 2.77280 D28 0.70614 -0.00083 0.00000 0.04840 0.04843 0.75457 D29 2.83790 -0.00182 0.00000 0.03699 0.03696 2.87487 D30 0.68878 -0.00043 0.00000 0.04598 0.04596 0.73473 D31 -1.32677 -0.00036 0.00000 0.04331 0.04327 -1.28350 D32 0.72522 -0.00247 0.00000 0.03376 0.03375 0.75896 D33 -1.42391 -0.00108 0.00000 0.04275 0.04274 -1.38117 D34 2.84373 -0.00101 0.00000 0.04008 0.04005 2.88378 D35 0.71851 -0.00241 0.00000 0.04674 0.04673 0.76524 D36 -1.42956 -0.00111 0.00000 0.05328 0.05327 -1.37629 D37 2.83833 -0.00103 0.00000 0.05033 0.05031 2.88864 D38 2.83123 -0.00176 0.00000 0.04886 0.04883 2.88006 D39 0.68316 -0.00046 0.00000 0.05539 0.05537 0.73853 D40 -1.33213 -0.00039 0.00000 0.05245 0.05241 -1.27972 D41 -1.41875 -0.00226 0.00000 0.05417 0.05421 -1.36454 D42 2.71636 -0.00095 0.00000 0.06071 0.06076 2.77712 D43 0.70107 -0.00088 0.00000 0.05777 0.05779 0.75886 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.107100 0.001800 NO RMS Displacement 0.026733 0.001200 NO Predicted change in Energy=-4.381746D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107246 -1.368656 -0.739791 2 1 0 0.207566 -2.304079 -1.270568 3 6 0 -0.126411 -1.453130 0.557102 4 1 0 -0.210704 -2.449905 0.964623 5 6 0 0.273998 1.588015 0.785534 6 1 0 1.348475 1.576018 0.825650 7 1 0 -0.165621 2.233164 1.530321 8 6 0 -0.311173 1.673358 -0.576458 9 1 0 0.123769 2.411838 -1.231965 10 1 0 -1.385549 1.658701 -0.618685 11 6 0 0.272735 -0.176279 -1.614676 12 1 0 1.293843 0.029183 -1.898068 13 1 0 -0.384129 -0.174519 -2.470042 14 6 0 -0.292909 -0.383969 1.579194 15 1 0 -1.313852 -0.225086 1.891383 16 1 0 0.368838 -0.486605 2.424658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080188 0.000000 3 C 1.320479 2.043535 0.000000 4 H 2.043334 2.278661 1.080156 0.000000 5 C 3.331115 4.402314 3.075886 4.070848 0.000000 6 H 3.558421 4.555322 3.379815 4.319538 1.075293 7 H 4.266260 5.345169 3.812802 4.717328 1.078976 8 C 3.074996 4.070735 3.330769 4.402990 1.484834 9 H 3.812434 4.716820 4.266302 5.345411 2.184389 10 H 3.377572 4.320486 3.556880 4.557166 2.175069 11 C 1.488145 2.156430 2.550742 3.472156 2.978883 12 H 2.168772 2.649125 3.200349 4.074866 3.266766 13 H 2.158977 2.514730 3.296190 4.123637 3.760111 14 C 2.550965 3.472527 1.488455 2.156976 2.200000 15 H 3.201616 4.078586 2.167582 2.650592 2.651698 16 H 3.295479 4.121155 2.160372 2.514382 2.645708 6 7 8 9 10 6 H 0.000000 7 H 1.794684 0.000000 8 C 2.174814 2.184740 0.000000 9 H 2.536194 2.783145 1.078989 0.000000 10 H 3.093191 2.537018 1.075305 1.794817 0.000000 11 C 3.191074 3.986048 2.200000 2.620498 2.666281 12 H 3.132782 4.329136 2.650668 2.736753 3.386930 13 H 4.114351 4.674141 2.646816 2.912051 2.791248 14 C 2.665243 2.620682 2.979893 3.986574 3.193279 15 H 3.386406 2.737114 3.271039 4.333062 3.139145 16 H 2.787639 2.912496 3.759595 4.672465 4.116084 11 12 13 14 15 11 C 0.000000 12 H 1.079439 0.000000 13 H 1.078483 1.784444 0.000000 14 C 3.250214 3.844454 4.055675 0.000000 15 H 3.848647 4.607023 4.459705 1.079366 0.000000 16 H 4.052377 4.450577 4.962102 1.078543 1.784439 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447139 -0.658999 0.049010 2 1 0 -2.414879 -1.136331 0.098412 3 6 0 -1.447840 0.657532 -0.053012 4 1 0 -2.416269 1.134284 -0.092905 5 6 0 1.600322 0.649908 0.358962 6 1 0 1.587299 0.582649 1.432070 7 1 0 2.293187 1.392328 -0.005647 8 6 0 1.600485 -0.649121 -0.360242 9 1 0 2.294135 -1.390799 0.004427 10 1 0 1.586774 -0.582266 -1.433379 11 6 0 -0.313625 -1.620439 0.122170 12 1 0 -0.130113 -2.017440 1.109035 13 1 0 -0.364282 -2.403907 -0.617247 14 6 0 -0.315041 1.620788 -0.119345 15 1 0 -0.133116 2.023094 -1.104273 16 1 0 -0.365703 2.400377 0.624247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1588842 3.3086278 2.0020640 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7639588490 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.553910585 A.U. after 12 cycles Convg = 0.8324D-08 -V/T = 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000857511 0.000038687 0.000297701 2 1 -0.000497238 -0.000011861 -0.000078128 3 6 0.000501089 0.000125461 0.000005160 4 1 -0.000102418 0.000007722 0.000028532 5 6 -0.023248550 -0.079997823 0.032395401 6 1 0.000006371 -0.000025925 0.000042011 7 1 -0.000045685 0.000073058 -0.000137816 8 6 0.023945785 -0.074975249 -0.042325096 9 1 0.000004775 0.000062734 0.000131870 10 1 0.000017719 -0.000057741 -0.000051681 11 6 -0.024273335 0.075003368 0.041857503 12 1 -0.000015171 -0.000106881 0.000101737 13 1 0.000045443 0.000075473 -0.000075471 14 6 0.022841647 0.079800723 -0.032190568 15 1 -0.000002004 0.000138769 0.000064006 16 1 -0.000035941 -0.000150515 -0.000065161 ------------------------------------------------------------------- Cartesian Forces: Max 0.079997823 RMS 0.025767426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086506382 RMS 0.013167992 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 Eigenvalues --- -0.00272 0.00113 0.01110 0.01253 0.01552 Eigenvalues --- 0.02762 0.03471 0.04234 0.04279 0.04440 Eigenvalues --- 0.05060 0.05524 0.05832 0.07098 0.07638 Eigenvalues --- 0.07741 0.08630 0.08692 0.08839 0.11114 Eigenvalues --- 0.11497 0.16001 0.16061 0.19360 0.19826 Eigenvalues --- 0.22005 0.24370 0.25922 0.28526 0.37220 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37233 0.37279 0.51788 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 D7 D15 D14 D9 1 0.25598 0.24118 -0.24042 -0.23827 0.23017 D16 D5 D10 D8 D12 1 -0.22963 0.22361 0.21538 0.19781 -0.18541 RFO step: Lambda0=3.356587961D-07 Lambda=-3.22644177D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00965204 RMS(Int)= 0.00005145 Iteration 2 RMS(Cart)= 0.00006127 RMS(Int)= 0.00001756 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001756 Iteration 1 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04126 0.00000 0.00000 0.00002 0.00002 2.04127 R2 2.49534 -0.00439 0.00000 -0.00001 0.00002 2.49536 R3 2.81219 -0.00277 0.00000 -0.00012 -0.00011 2.81208 R4 2.04120 0.00001 0.00000 0.00003 0.00003 2.04123 R5 2.81277 -0.00290 0.00000 -0.00080 -0.00078 2.81199 R6 2.03201 0.00001 0.00000 0.00001 0.00001 2.03202 R7 2.03897 -0.00003 0.00000 -0.00015 -0.00015 2.03882 R8 2.80593 0.00153 0.00000 0.00032 0.00030 2.80623 R9 4.15740 -0.08648 0.00000 0.00000 0.00000 4.15740 R10 2.03899 -0.00004 0.00000 -0.00016 -0.00016 2.03884 R11 2.03203 -0.00001 0.00000 -0.00003 -0.00003 2.03200 R12 4.15740 -0.08651 0.00000 0.00000 0.00000 4.15740 R13 2.03984 -0.00006 0.00000 -0.00018 -0.00018 2.03966 R14 2.03804 0.00003 0.00000 0.00012 0.00012 2.03816 R15 2.03971 0.00004 0.00000 0.00005 0.00005 2.03976 R16 2.03815 -0.00006 0.00000 -0.00005 -0.00005 2.03810 A1 2.03045 0.00309 0.00000 -0.00070 -0.00072 2.02972 A2 1.97649 0.00316 0.00000 -0.00075 -0.00078 1.97572 A3 2.27620 -0.00626 0.00000 0.00158 0.00155 2.27774 A4 2.03017 0.00315 0.00000 -0.00030 -0.00031 2.02985 A5 2.27609 -0.00620 0.00000 0.00116 0.00116 2.27725 A6 1.97692 0.00305 0.00000 -0.00084 -0.00085 1.97608 A7 1.96931 0.00073 0.00000 -0.00027 -0.00028 1.96903 A8 2.01381 -0.00279 0.00000 -0.00001 0.00001 2.01382 A9 1.80702 0.00168 0.00000 -0.00262 -0.00262 1.80440 A10 2.02442 0.00091 0.00000 -0.00168 -0.00168 2.02275 A11 1.75376 -0.00508 0.00000 -0.00090 -0.00086 1.75291 A12 1.85550 0.00482 0.00000 0.00589 0.00583 1.86133 A13 2.02387 0.00092 0.00000 -0.00115 -0.00115 2.02273 A14 2.01418 -0.00278 0.00000 -0.00068 -0.00066 2.01352 A15 1.85454 0.00482 0.00000 0.00641 0.00633 1.86088 A16 1.96950 0.00073 0.00000 -0.00041 -0.00042 1.96908 A17 1.75355 -0.00506 0.00000 -0.00049 -0.00045 1.75309 A18 1.80821 0.00165 0.00000 -0.00316 -0.00315 1.80506 A19 1.94625 0.00122 0.00000 0.00211 0.00206 1.94831 A20 1.99550 -0.00215 0.00000 -0.00169 -0.00167 1.99383 A21 1.98215 0.00160 0.00000 0.00127 0.00128 1.98343 A22 1.78742 0.00094 0.00000 -0.00005 -0.00004 1.78739 A23 1.78366 -0.00170 0.00000 -0.00158 -0.00156 1.78211 A24 1.94724 0.00013 0.00000 -0.00009 -0.00010 1.94714 A25 1.94691 0.00120 0.00000 0.00077 0.00074 1.94765 A26 1.99342 -0.00190 0.00000 0.00106 0.00107 1.99448 A27 1.98373 0.00137 0.00000 -0.00083 -0.00083 1.98290 A28 1.78865 0.00078 0.00000 -0.00059 -0.00059 1.78807 A29 1.78236 -0.00153 0.00000 -0.00046 -0.00045 1.78191 A30 1.94725 0.00013 0.00000 -0.00005 -0.00006 1.94719 D1 -0.01582 -0.00170 0.00000 0.00584 0.00584 -0.00998 D2 3.12150 -0.00121 0.00000 0.01421 0.01421 3.13571 D3 3.13737 -0.00166 0.00000 -0.00883 -0.00883 3.12855 D4 -0.00850 -0.00116 0.00000 -0.00046 -0.00045 -0.00895 D5 2.95439 -0.00162 0.00000 -0.00400 -0.00400 2.95039 D6 -1.31151 -0.00098 0.00000 -0.00371 -0.00371 -1.31523 D7 0.95048 -0.00130 0.00000 -0.00422 -0.00421 0.94627 D8 -0.19852 -0.00167 0.00000 0.01030 0.01031 -0.18821 D9 1.81876 -0.00103 0.00000 0.01060 0.01059 1.82936 D10 -2.20242 -0.00135 0.00000 0.01008 0.01009 -2.19233 D11 -0.19070 -0.00186 0.00000 -0.00171 -0.00171 -0.19241 D12 1.82724 -0.00127 0.00000 -0.00124 -0.00125 1.82600 D13 -2.19440 -0.00159 0.00000 -0.00111 -0.00111 -2.19551 D14 2.94672 -0.00137 0.00000 0.00646 0.00646 2.95318 D15 -1.31852 -0.00079 0.00000 0.00692 0.00692 -1.31160 D16 0.94302 -0.00111 0.00000 0.00706 0.00706 0.95008 D17 -0.80992 -0.00037 0.00000 0.01425 0.01425 -0.79566 D18 3.11407 0.00065 0.00000 0.01705 0.01703 3.13110 D19 1.12114 -0.00304 0.00000 0.01712 0.01713 1.13828 D20 1.54918 -0.00139 0.00000 0.01185 0.01187 1.56105 D21 -0.81002 -0.00038 0.00000 0.01464 0.01464 -0.79537 D22 -2.80294 -0.00406 0.00000 0.01472 0.01474 -2.78820 D23 -2.80180 -0.00408 0.00000 0.01364 0.01367 -2.78813 D24 1.12218 -0.00306 0.00000 0.01644 0.01645 1.13863 D25 -0.87074 -0.00675 0.00000 0.01651 0.01655 -0.85420 D26 -1.37025 -0.00231 0.00000 -0.01215 -0.01214 -1.38239 D27 2.77280 -0.00114 0.00000 -0.01345 -0.01344 2.75936 D28 0.75457 -0.00101 0.00000 -0.01303 -0.01302 0.74155 D29 2.87487 -0.00181 0.00000 -0.01067 -0.01067 2.86419 D30 0.73473 -0.00064 0.00000 -0.01197 -0.01197 0.72276 D31 -1.28350 -0.00051 0.00000 -0.01155 -0.01155 -1.29505 D32 0.75896 -0.00242 0.00000 -0.01071 -0.01071 0.74825 D33 -1.38117 -0.00125 0.00000 -0.01201 -0.01201 -1.39318 D34 2.88378 -0.00112 0.00000 -0.01159 -0.01159 2.87219 D35 0.76524 -0.00254 0.00000 -0.02077 -0.02077 0.74447 D36 -1.37629 -0.00117 0.00000 -0.01982 -0.01982 -1.39610 D37 2.88864 -0.00105 0.00000 -0.01915 -0.01916 2.86948 D38 2.88006 -0.00192 0.00000 -0.01976 -0.01976 2.86030 D39 0.73853 -0.00055 0.00000 -0.01881 -0.01880 0.71973 D40 -1.27972 -0.00043 0.00000 -0.01814 -0.01814 -1.29787 D41 -1.36454 -0.00243 0.00000 -0.02142 -0.02141 -1.38595 D42 2.77712 -0.00107 0.00000 -0.02047 -0.02046 2.75666 D43 0.75886 -0.00095 0.00000 -0.01980 -0.01980 0.73907 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.038103 0.001800 NO RMS Displacement 0.009645 0.001200 NO Predicted change in Energy=-1.382042D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110854 -1.369256 -0.739066 2 1 0 0.201352 -2.305036 -1.270995 3 6 0 -0.119567 -1.453835 0.558408 4 1 0 -0.205602 -2.450752 0.965260 5 6 0 0.267475 1.589305 0.789035 6 1 0 1.341503 1.584420 0.841081 7 1 0 -0.184360 2.231072 1.529304 8 6 0 -0.303153 1.675567 -0.579230 9 1 0 0.143932 2.410213 -1.230727 10 1 0 -1.377152 1.670259 -0.631610 11 6 0 0.267917 -0.178207 -1.617210 12 1 0 1.286581 0.024669 -1.910720 13 1 0 -0.397151 -0.176127 -2.466294 14 6 0 -0.289746 -0.386174 1.580860 15 1 0 -1.310712 -0.231356 1.895106 16 1 0 0.373952 -0.486715 2.425013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080196 0.000000 3 C 1.320487 2.043097 0.000000 4 H 2.043161 2.277648 1.080173 0.000000 5 C 3.333573 4.406131 3.076311 4.071476 0.000000 6 H 3.568692 4.570414 3.383138 4.323375 1.075300 7 H 4.265562 5.344785 3.811217 4.715726 1.078896 8 C 3.076994 4.071641 3.334828 4.406980 1.484995 9 H 3.811458 4.715771 4.266299 5.345420 2.183711 10 H 3.385907 4.324750 3.571782 4.572227 2.174762 11 C 1.488087 2.155852 2.551604 3.472439 2.985651 12 H 2.167518 2.648489 3.203095 4.077448 3.282581 13 H 2.159848 2.513801 3.295210 4.121428 3.762399 14 C 2.551272 3.472216 1.488042 2.156044 2.200000 15 H 3.202270 4.075621 2.167959 2.647943 2.651202 16 H 3.295374 4.122688 2.159420 2.514796 2.645301 6 7 8 9 10 6 H 0.000000 7 H 1.794455 0.000000 8 C 2.174968 2.183715 0.000000 9 H 2.531502 2.785253 1.078907 0.000000 10 H 3.093102 2.531168 1.075288 1.794483 0.000000 11 C 3.209772 3.988700 2.200000 2.620050 2.663548 12 H 3.163581 4.343460 2.650582 2.731091 3.382243 13 H 4.130518 4.669549 2.645490 2.916943 2.781296 14 C 2.662985 2.619875 2.986125 3.989096 3.210358 15 H 3.382641 2.732405 3.282357 4.343353 3.163045 16 H 2.781114 2.915540 3.762899 4.670068 4.130599 11 12 13 14 15 11 C 0.000000 12 H 1.079344 0.000000 13 H 1.078547 1.784359 0.000000 14 C 3.252982 3.852886 4.054024 0.000000 15 H 3.851138 4.614737 4.456395 1.079394 0.000000 16 H 4.055365 4.460155 4.961446 1.078516 1.784406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447265 0.659245 -0.051374 2 1 0 -2.415230 1.137061 -0.090836 3 6 0 -1.448522 -0.657386 0.049459 4 1 0 -2.417298 -1.133178 0.092719 5 6 0 1.601482 -0.655093 -0.351988 6 1 0 1.595445 -0.600971 -1.425907 7 1 0 2.290726 -1.394163 0.025815 8 6 0 1.603260 0.652800 0.351305 9 1 0 2.293297 1.390577 -0.027608 10 1 0 1.599105 0.598367 1.425207 11 6 0 -0.314900 1.622403 -0.118304 12 1 0 -0.135256 2.027402 -1.102523 13 1 0 -0.363852 2.400034 0.627456 14 6 0 -0.317538 -1.621838 0.119997 15 1 0 -0.138885 -2.024961 1.105221 16 1 0 -0.367155 -2.400954 -0.624121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1538698 3.3068776 1.9972927 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6841495038 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.553923432 A.U. after 12 cycles Convg = 0.7226D-08 -V/T = 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000459027 -0.000011735 -0.000043678 2 1 0.000141325 -0.000018604 0.000023155 3 6 -0.000121165 0.000085703 -0.000111479 4 1 0.000116529 -0.000025635 0.000024944 5 6 -0.022608584 -0.080024906 0.032061106 6 1 0.000015166 -0.000013782 -0.000004950 7 1 -0.000004475 0.000063988 -0.000066077 8 6 0.023176937 -0.075123795 -0.041957956 9 1 0.000006212 0.000035110 0.000071161 10 1 -0.000024624 -0.000031519 -0.000030165 11 6 -0.022998161 0.075115750 0.042109290 12 1 0.000017118 0.000004448 -0.000025497 13 1 0.000020776 -0.000051961 0.000047391 14 6 0.022743579 0.080025178 -0.032061635 15 1 0.000009480 -0.000046182 -0.000055347 16 1 -0.000031085 0.000017941 0.000019738 ------------------------------------------------------------------- Cartesian Forces: Max 0.080025178 RMS 0.025730299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086479420 RMS 0.013159148 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 Eigenvalues --- -0.00287 0.00013 0.01209 0.01332 0.01557 Eigenvalues --- 0.02737 0.03474 0.04194 0.04277 0.04440 Eigenvalues --- 0.05031 0.05523 0.05827 0.07106 0.07669 Eigenvalues --- 0.07774 0.08638 0.08711 0.08880 0.11123 Eigenvalues --- 0.11531 0.16003 0.16060 0.19435 0.19906 Eigenvalues --- 0.22006 0.24372 0.25940 0.28533 0.37220 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37233 0.37279 0.51809 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 D7 D15 D14 D5 1 0.26829 0.25375 -0.23681 -0.23543 0.23432 D9 D16 D10 D8 D36 1 0.22860 -0.22687 0.21405 0.19462 -0.19141 RFO step: Lambda0=2.868150810D-07 Lambda=-9.47839750D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02239234 RMS(Int)= 0.00027387 Iteration 2 RMS(Cart)= 0.00032880 RMS(Int)= 0.00008217 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008217 Iteration 1 RMS(Cart)= 0.00001210 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04127 0.00002 0.00000 0.00017 0.00017 2.04144 R2 2.49536 -0.00439 0.00000 -0.00022 -0.00012 2.49524 R3 2.81208 -0.00281 0.00000 -0.00136 -0.00126 2.81081 R4 2.04123 0.00002 0.00000 0.00023 0.00023 2.04146 R5 2.81199 -0.00280 0.00000 -0.00011 -0.00007 2.81192 R6 2.03202 0.00001 0.00000 0.00011 0.00011 2.03213 R7 2.03882 -0.00001 0.00000 -0.00027 -0.00027 2.03855 R8 2.80623 0.00141 0.00000 -0.00132 -0.00139 2.80485 R9 4.15740 -0.08648 0.00000 0.00000 0.00000 4.15740 R10 2.03884 -0.00002 0.00000 -0.00028 -0.00028 2.03856 R11 2.03200 0.00003 0.00000 0.00020 0.00020 2.03220 R12 4.15740 -0.08646 0.00000 0.00000 0.00000 4.15740 R13 2.03966 0.00002 0.00000 0.00012 0.00012 2.03979 R14 2.03816 -0.00005 0.00000 -0.00025 -0.00025 2.03791 R15 2.03976 -0.00003 0.00000 -0.00033 -0.00033 2.03943 R16 2.03810 -0.00001 0.00000 0.00009 0.00009 2.03819 A1 2.02972 0.00313 0.00000 -0.00044 -0.00049 2.02924 A2 1.97572 0.00314 0.00000 -0.00095 -0.00100 1.97471 A3 2.27774 -0.00627 0.00000 0.00144 0.00136 2.27910 A4 2.02985 0.00310 0.00000 -0.00170 -0.00168 2.02817 A5 2.27725 -0.00622 0.00000 0.00264 0.00255 2.27980 A6 1.97608 0.00312 0.00000 -0.00091 -0.00089 1.97518 A7 1.96903 0.00071 0.00000 -0.00103 -0.00110 1.96793 A8 2.01382 -0.00273 0.00000 -0.00038 -0.00029 2.01353 A9 1.80440 0.00166 0.00000 -0.00471 -0.00466 1.79974 A10 2.02275 0.00088 0.00000 -0.00294 -0.00288 2.01986 A11 1.75291 -0.00502 0.00000 -0.00351 -0.00330 1.74961 A12 1.86133 0.00475 0.00000 0.01341 0.01303 1.87435 A13 2.02273 0.00086 0.00000 -0.00407 -0.00401 2.01872 A14 2.01352 -0.00271 0.00000 0.00164 0.00170 2.01522 A15 1.86088 0.00483 0.00000 0.01278 0.01248 1.87336 A16 1.96908 0.00072 0.00000 -0.00080 -0.00086 1.96822 A17 1.75309 -0.00505 0.00000 -0.00460 -0.00441 1.74868 A18 1.80506 0.00162 0.00000 -0.00453 -0.00452 1.80054 A19 1.94831 0.00120 0.00000 0.00245 0.00232 1.95062 A20 1.99383 -0.00191 0.00000 0.00301 0.00304 1.99687 A21 1.98343 0.00136 0.00000 -0.00341 -0.00339 1.98005 A22 1.78739 0.00084 0.00000 0.00016 0.00019 1.78758 A23 1.78211 -0.00157 0.00000 -0.00245 -0.00240 1.77970 A24 1.94714 0.00013 0.00000 0.00013 0.00012 1.94726 A25 1.94765 0.00122 0.00000 0.00589 0.00561 1.95326 A26 1.99448 -0.00200 0.00000 -0.00260 -0.00252 1.99196 A27 1.98290 0.00144 0.00000 0.00098 0.00103 1.98393 A28 1.78807 0.00086 0.00000 0.00063 0.00070 1.78877 A29 1.78191 -0.00162 0.00000 -0.00469 -0.00458 1.77734 A30 1.94719 0.00014 0.00000 -0.00019 -0.00022 1.94697 D1 -0.00998 -0.00179 0.00000 -0.00727 -0.00725 -0.01723 D2 3.13571 -0.00155 0.00000 -0.01964 -0.01962 3.11609 D3 3.12855 -0.00137 0.00000 0.01485 0.01488 -3.13975 D4 -0.00895 -0.00113 0.00000 0.00249 0.00251 -0.00644 D5 2.95039 -0.00137 0.00000 0.01434 0.01436 2.96475 D6 -1.31523 -0.00073 0.00000 0.01821 0.01820 -1.29702 D7 0.94627 -0.00105 0.00000 0.01799 0.01802 0.96429 D8 -0.18821 -0.00178 0.00000 -0.00724 -0.00723 -0.19544 D9 1.82936 -0.00114 0.00000 -0.00337 -0.00338 1.82598 D10 -2.19233 -0.00146 0.00000 -0.00359 -0.00357 -2.19590 D11 -0.19241 -0.00170 0.00000 0.02181 0.02186 -0.17055 D12 1.82600 -0.00107 0.00000 0.02499 0.02497 1.85097 D13 -2.19551 -0.00138 0.00000 0.02320 0.02326 -2.17225 D14 2.95318 -0.00146 0.00000 0.00975 0.00979 2.96297 D15 -1.31160 -0.00083 0.00000 0.01293 0.01290 -1.29870 D16 0.95008 -0.00115 0.00000 0.01114 0.01119 0.96127 D17 -0.79566 -0.00034 0.00000 0.03956 0.03956 -0.75610 D18 3.13110 0.00067 0.00000 0.04365 0.04359 -3.10849 D19 1.13828 -0.00301 0.00000 0.03999 0.04002 1.17829 D20 1.56105 -0.00135 0.00000 0.03407 0.03415 1.59520 D21 -0.79537 -0.00034 0.00000 0.03816 0.03818 -0.75719 D22 -2.78820 -0.00402 0.00000 0.03449 0.03461 -2.75359 D23 -2.78813 -0.00402 0.00000 0.03680 0.03690 -2.75123 D24 1.13863 -0.00301 0.00000 0.04089 0.04094 1.17957 D25 -0.85420 -0.00669 0.00000 0.03722 0.03736 -0.81683 D26 -1.38239 -0.00229 0.00000 -0.04987 -0.04982 -1.43221 D27 2.75936 -0.00106 0.00000 -0.05020 -0.05014 2.70922 D28 0.74155 -0.00094 0.00000 -0.04858 -0.04856 0.69299 D29 2.86419 -0.00179 0.00000 -0.04596 -0.04596 2.81823 D30 0.72276 -0.00056 0.00000 -0.04629 -0.04629 0.67648 D31 -1.29505 -0.00044 0.00000 -0.04468 -0.04470 -1.33975 D32 0.74825 -0.00235 0.00000 -0.04639 -0.04639 0.70186 D33 -1.39318 -0.00112 0.00000 -0.04672 -0.04671 -1.43989 D34 2.87219 -0.00100 0.00000 -0.04511 -0.04513 2.82706 D35 0.74447 -0.00228 0.00000 -0.02183 -0.02185 0.72262 D36 -1.39610 -0.00112 0.00000 -0.02678 -0.02680 -1.42290 D37 2.86948 -0.00101 0.00000 -0.02613 -0.02615 2.84333 D38 2.86030 -0.00173 0.00000 -0.02343 -0.02344 2.83687 D39 0.71973 -0.00058 0.00000 -0.02838 -0.02838 0.69135 D40 -1.29787 -0.00046 0.00000 -0.02772 -0.02774 -1.32561 D41 -1.38595 -0.00225 0.00000 -0.02742 -0.02739 -1.41334 D42 2.75666 -0.00109 0.00000 -0.03238 -0.03233 2.72433 D43 0.73907 -0.00098 0.00000 -0.03172 -0.03169 0.70738 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.090894 0.001800 NO RMS Displacement 0.022358 0.001200 NO Predicted change in Energy= 4.354522D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096694 -1.371401 -0.741998 2 1 0 0.192171 -2.307621 -1.272461 3 6 0 -0.124661 -1.455720 0.557006 4 1 0 -0.205754 -2.453391 0.963351 5 6 0 0.249269 1.594059 0.794977 6 1 0 1.321657 1.611493 0.872911 7 1 0 -0.232459 2.225090 1.525352 8 6 0 -0.289426 1.679059 -0.585462 9 1 0 0.185797 2.403050 -1.228670 10 1 0 -1.361908 1.693826 -0.663156 11 6 0 0.262259 -0.182383 -1.620197 12 1 0 1.280639 0.012026 -1.920582 13 1 0 -0.408299 -0.175979 -2.464759 14 6 0 -0.276548 -0.390714 1.585035 15 1 0 -1.290959 -0.245848 1.923703 16 1 0 0.407651 -0.487500 2.413165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080284 0.000000 3 C 1.320424 2.042809 0.000000 4 H 2.042153 2.275621 1.080296 0.000000 5 C 3.343580 4.415956 3.081819 4.076426 0.000000 6 H 3.606401 4.608450 3.405794 4.343322 1.075358 7 H 4.264266 5.343551 3.807581 4.712190 1.078753 8 C 3.078782 4.074005 3.340542 4.413951 1.484260 9 H 3.806741 4.710879 4.263230 5.342592 2.180285 10 H 3.395490 4.335665 3.597112 4.602350 2.175315 11 C 1.487418 2.154639 2.551727 3.471489 2.998163 12 H 2.169023 2.643026 3.204308 4.074888 3.307690 13 H 2.156840 2.515161 3.293821 4.120627 3.767136 14 C 2.552673 3.472681 1.488002 2.155491 2.200000 15 H 3.209114 4.082407 2.166080 2.640680 2.651714 16 H 3.291357 4.116202 2.160123 2.518522 2.641308 6 7 8 9 10 6 H 0.000000 7 H 1.793727 0.000000 8 C 2.174168 2.181039 0.000000 9 H 2.516621 2.791280 1.078757 0.000000 10 H 3.093187 2.519417 1.075394 1.793933 0.000000 11 C 3.248985 3.991886 2.200000 2.616028 2.659701 12 H 3.219252 4.365956 2.650782 2.719268 3.375296 13 H 4.162673 4.660154 2.643304 2.921003 2.766101 14 C 2.658988 2.616856 2.999197 3.991969 3.252333 15 H 3.373373 2.717470 3.317265 4.374349 3.234070 16 H 2.759269 2.925080 3.764527 4.654832 4.165726 11 12 13 14 15 11 C 0.000000 12 H 1.079409 0.000000 13 H 1.078413 1.784373 0.000000 14 C 3.256874 3.856991 4.057623 0.000000 15 H 3.869851 4.632294 4.476893 1.079218 0.000000 16 H 4.047499 4.448933 4.955499 1.078562 1.784165 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450115 -0.657788 0.043251 2 1 0 -2.419205 -1.132766 0.090920 3 6 0 -1.448901 0.659129 -0.052914 4 1 0 -2.417710 1.135534 -0.091452 5 6 0 1.608846 0.660995 0.331518 6 1 0 1.628321 0.634972 1.406385 7 1 0 2.287522 1.391290 -0.080522 8 6 0 1.605130 -0.664352 -0.336666 9 1 0 2.284289 -1.395788 0.072554 10 1 0 1.617803 -0.640180 -1.411714 11 6 0 -0.321381 -1.623421 0.120216 12 1 0 -0.149834 -2.031616 1.104630 13 1 0 -0.368201 -2.398777 -0.627852 14 6 0 -0.318684 1.625325 -0.109724 15 1 0 -0.149194 2.049048 -1.087704 16 1 0 -0.363164 2.388951 0.650666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1468995 3.3011416 1.9873158 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5268737109 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.553872828 A.U. after 12 cycles Convg = 0.9000D-08 -V/T = 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001741011 0.000084104 0.000247978 2 1 -0.000813283 -0.000009445 -0.000088404 3 6 0.000762110 0.000001164 0.000280613 4 1 -0.000317186 0.000069132 0.000056668 5 6 -0.021015377 -0.080139733 0.031840129 6 1 0.000004523 -0.000081371 -0.000092113 7 1 0.000074459 0.000023798 0.000059023 8 6 0.022070949 -0.075041179 -0.041918804 9 1 -0.000167749 0.000094635 -0.000081183 10 1 0.000052566 -0.000128989 0.000166316 11 6 -0.022818134 0.075172155 0.041799454 12 1 -0.000029981 -0.000283243 0.000242661 13 1 0.000058280 0.000298701 -0.000232034 14 6 0.020434285 0.079977478 -0.032325164 15 1 -0.000052824 0.000096676 0.000144191 16 1 0.000016354 -0.000133884 -0.000099331 ------------------------------------------------------------------- Cartesian Forces: Max 0.080139733 RMS 0.025631969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086339484 RMS 0.013124520 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 Eigenvalues --- -0.00433 0.00127 0.01196 0.01416 0.01683 Eigenvalues --- 0.02623 0.03508 0.04053 0.04265 0.04442 Eigenvalues --- 0.04977 0.05521 0.05816 0.07110 0.07721 Eigenvalues --- 0.07852 0.08680 0.08735 0.08985 0.11132 Eigenvalues --- 0.11617 0.16005 0.16061 0.19596 0.20045 Eigenvalues --- 0.22006 0.24399 0.25982 0.28541 0.37220 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37234 0.37279 0.51854 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 D7 D5 D15 D14 1 0.27473 0.26368 0.24684 -0.24169 -0.23605 D16 D9 D10 D8 D32 1 -0.22823 0.22234 0.21128 0.19445 0.16755 RFO step: Lambda0=7.027164572D-06 Lambda=-1.25065286D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02644395 RMS(Int)= 0.00040457 Iteration 2 RMS(Cart)= 0.00049312 RMS(Int)= 0.00011470 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011470 Iteration 1 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04144 -0.00002 0.00000 -0.00013 -0.00013 2.04131 R2 2.49524 -0.00416 0.00000 -0.00030 -0.00015 2.49509 R3 2.81081 -0.00271 0.00000 0.00124 0.00136 2.81217 R4 2.04146 -0.00002 0.00000 -0.00017 -0.00017 2.04130 R5 2.81192 -0.00299 0.00000 -0.00003 0.00004 2.81196 R6 2.03213 0.00000 0.00000 -0.00003 -0.00003 2.03211 R7 2.03855 0.00002 0.00000 0.00029 0.00029 2.03884 R8 2.80485 0.00166 0.00000 0.00093 0.00083 2.80568 R9 4.15740 -0.08627 0.00000 0.00000 0.00000 4.15740 R10 2.03856 0.00004 0.00000 0.00028 0.00028 2.03883 R11 2.03220 -0.00007 0.00000 -0.00010 -0.00010 2.03210 R12 4.15740 -0.08634 0.00000 0.00000 0.00000 4.15740 R13 2.03979 -0.00015 0.00000 -0.00004 -0.00004 2.03975 R14 2.03791 0.00015 0.00000 0.00006 0.00006 2.03797 R15 2.03943 0.00011 0.00000 0.00031 0.00031 2.03973 R16 2.03819 -0.00005 0.00000 -0.00019 -0.00019 2.03799 A1 2.02924 0.00298 0.00000 0.00105 0.00102 2.03026 A2 1.97471 0.00314 0.00000 0.00139 0.00137 1.97608 A3 2.27910 -0.00612 0.00000 -0.00219 -0.00226 2.27685 A4 2.02817 0.00319 0.00000 0.00188 0.00191 2.03008 A5 2.27980 -0.00611 0.00000 -0.00314 -0.00324 2.27656 A6 1.97518 0.00292 0.00000 0.00133 0.00136 1.97654 A7 1.96793 0.00071 0.00000 0.00125 0.00114 1.96907 A8 2.01353 -0.00270 0.00000 0.00039 0.00052 2.01405 A9 1.79974 0.00148 0.00000 0.00584 0.00591 1.80564 A10 2.01986 0.00084 0.00000 0.00247 0.00255 2.02241 A11 1.74961 -0.00501 0.00000 0.00502 0.00530 1.75491 A12 1.87435 0.00490 0.00000 -0.01553 -0.01606 1.85830 A13 2.01872 0.00088 0.00000 0.00348 0.00357 2.02228 A14 2.01522 -0.00268 0.00000 -0.00109 -0.00099 2.01422 A15 1.87336 0.00469 0.00000 -0.01522 -0.01566 1.85770 A16 1.96822 0.00068 0.00000 0.00110 0.00101 1.96923 A17 1.74868 -0.00489 0.00000 0.00597 0.00623 1.75491 A18 1.80054 0.00155 0.00000 0.00544 0.00546 1.80600 A19 1.95062 0.00109 0.00000 -0.00313 -0.00336 1.94726 A20 1.99687 -0.00206 0.00000 -0.00285 -0.00280 1.99407 A21 1.98005 0.00159 0.00000 0.00268 0.00272 1.98277 A22 1.78758 0.00098 0.00000 0.00024 0.00029 1.78787 A23 1.77970 -0.00168 0.00000 0.00346 0.00355 1.78325 A24 1.94726 0.00012 0.00000 -0.00007 -0.00010 1.94716 A25 1.95326 0.00104 0.00000 -0.00532 -0.00569 1.94757 A26 1.99196 -0.00162 0.00000 0.00161 0.00171 1.99367 A27 1.98393 0.00115 0.00000 -0.00100 -0.00092 1.98301 A28 1.78877 0.00076 0.00000 -0.00047 -0.00038 1.78839 A29 1.77734 -0.00139 0.00000 0.00526 0.00540 1.78274 A30 1.94697 0.00011 0.00000 0.00011 0.00007 1.94705 D1 -0.01723 -0.00149 0.00000 0.00715 0.00718 -0.01004 D2 3.11609 -0.00092 0.00000 0.01799 0.01801 3.13410 D3 -3.13975 -0.00172 0.00000 -0.01054 -0.01050 3.13293 D4 -0.00644 -0.00115 0.00000 0.00030 0.00033 -0.00612 D5 2.96475 -0.00166 0.00000 -0.01739 -0.01737 2.94738 D6 -1.29702 -0.00102 0.00000 -0.02116 -0.02117 -1.31819 D7 0.96429 -0.00128 0.00000 -0.02140 -0.02136 0.94293 D8 -0.19544 -0.00143 0.00000 -0.00014 -0.00013 -0.19556 D9 1.82598 -0.00079 0.00000 -0.00391 -0.00393 1.82205 D10 -2.19590 -0.00105 0.00000 -0.00415 -0.00412 -2.20001 D11 -0.17055 -0.00178 0.00000 -0.02227 -0.02221 -0.19275 D12 1.85097 -0.00116 0.00000 -0.02547 -0.02550 1.82548 D13 -2.17225 -0.00145 0.00000 -0.02474 -0.02467 -2.19691 D14 2.96297 -0.00123 0.00000 -0.01169 -0.01164 2.95132 D15 -1.29870 -0.00061 0.00000 -0.01490 -0.01493 -1.31363 D16 0.96127 -0.00089 0.00000 -0.01416 -0.01410 0.94716 D17 -0.75610 -0.00034 0.00000 -0.04805 -0.04805 -0.80415 D18 -3.10849 0.00064 0.00000 -0.05255 -0.05263 3.12206 D19 1.17829 -0.00290 0.00000 -0.04858 -0.04852 1.12977 D20 1.59520 -0.00134 0.00000 -0.04279 -0.04268 1.55251 D21 -0.75719 -0.00036 0.00000 -0.04728 -0.04727 -0.80446 D22 -2.75359 -0.00390 0.00000 -0.04332 -0.04316 -2.79675 D23 -2.75123 -0.00392 0.00000 -0.04523 -0.04508 -2.79631 D24 1.17957 -0.00294 0.00000 -0.04973 -0.04966 1.12991 D25 -0.81683 -0.00648 0.00000 -0.04576 -0.04555 -0.86238 D26 -1.43221 -0.00200 0.00000 0.05568 0.05575 -1.37646 D27 2.70922 -0.00107 0.00000 0.05681 0.05689 2.76611 D28 0.69299 -0.00097 0.00000 0.05503 0.05507 0.74806 D29 2.81823 -0.00149 0.00000 0.05072 0.05071 2.86895 D30 0.67648 -0.00056 0.00000 0.05186 0.05186 0.72834 D31 -1.33975 -0.00045 0.00000 0.05008 0.05004 -1.28972 D32 0.70186 -0.00201 0.00000 0.05180 0.05179 0.75365 D33 -1.43989 -0.00109 0.00000 0.05293 0.05294 -1.38696 D34 2.82706 -0.00098 0.00000 0.05115 0.05112 2.87818 D35 0.72262 -0.00224 0.00000 0.03318 0.03316 0.75578 D36 -1.42290 -0.00094 0.00000 0.03808 0.03806 -1.38484 D37 2.84333 -0.00082 0.00000 0.03687 0.03684 2.88017 D38 2.83687 -0.00169 0.00000 0.03384 0.03382 2.87069 D39 0.69135 -0.00039 0.00000 0.03873 0.03873 0.73008 D40 -1.32561 -0.00027 0.00000 0.03753 0.03750 -1.28810 D41 -1.41334 -0.00219 0.00000 0.03884 0.03890 -1.37444 D42 2.72433 -0.00089 0.00000 0.04374 0.04380 2.76814 D43 0.70738 -0.00077 0.00000 0.04254 0.04258 0.74996 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.107661 0.001800 NO RMS Displacement 0.026604 0.001200 NO Predicted change in Energy=-4.927843D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109034 -1.369077 -0.739342 2 1 0 0.199971 -2.304618 -1.271661 3 6 0 -0.121780 -1.453572 0.557920 4 1 0 -0.207873 -2.450405 0.965058 5 6 0 0.270557 1.588898 0.787214 6 1 0 1.344875 1.580989 0.833523 7 1 0 -0.175487 2.233471 1.528573 8 6 0 -0.307350 1.674317 -0.577728 9 1 0 0.133079 2.412235 -1.230055 10 1 0 -1.381576 1.663304 -0.625440 11 6 0 0.270953 -0.177253 -1.615635 12 1 0 1.291238 0.026346 -1.903115 13 1 0 -0.389053 -0.175492 -2.468535 14 6 0 -0.290558 -0.385171 1.579806 15 1 0 -1.311673 -0.228936 1.892820 16 1 0 0.371766 -0.486988 2.424811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080217 0.000000 3 C 1.320343 2.043323 0.000000 4 H 2.043204 2.278268 1.080208 0.000000 5 C 3.332579 4.404931 3.076220 4.071424 0.000000 6 H 3.564281 4.565145 3.381656 4.322091 1.075345 7 H 4.266467 5.345702 3.813049 4.717764 1.078908 8 C 3.075995 4.070730 3.332840 4.404931 1.484702 9 H 3.813095 4.717510 4.266881 5.346030 2.183153 10 H 3.380862 4.320103 3.564034 4.563975 2.175010 11 C 1.488137 2.156162 2.550994 3.472243 2.982110 12 H 2.167759 2.650093 3.200543 4.075297 3.274329 13 H 2.159362 2.512495 3.296112 4.122817 3.761391 14 C 2.550725 3.472141 1.488025 2.156374 2.200000 15 H 3.201033 4.075226 2.167381 2.648405 2.651478 16 H 3.295296 4.122766 2.159434 2.514333 2.645992 6 7 8 9 10 6 H 0.000000 7 H 1.794527 0.000000 8 C 2.174899 2.183242 0.000000 9 H 2.533331 2.781581 1.078903 0.000000 10 H 3.093361 2.533676 1.075341 1.794614 0.000000 11 C 3.200485 3.987098 2.200000 2.621666 2.664393 12 H 3.147853 4.335800 2.651027 2.736203 3.384674 13 H 4.122538 4.671786 2.646436 2.915954 2.786265 14 C 2.664088 2.621670 2.982738 3.987514 3.201512 15 H 3.384551 2.736246 3.276376 4.337676 3.150728 16 H 2.784901 2.916098 3.761340 4.671243 4.123348 11 12 13 14 15 11 C 0.000000 12 H 1.079388 0.000000 13 H 1.078447 1.784325 0.000000 14 C 3.251057 3.847358 4.054964 0.000000 15 H 3.849238 4.609711 4.458195 1.079381 0.000000 16 H 4.053555 4.454199 4.961927 1.078459 1.784258 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447346 0.658934 0.049918 2 1 0 2.415223 1.136945 0.089795 3 6 0 1.448189 -0.657584 -0.050504 4 1 0 2.416740 -1.133963 -0.093178 5 6 0 -1.601172 -0.652361 0.355083 6 1 0 -1.592086 -0.592035 1.428696 7 1 0 -2.293351 -1.391798 -0.016618 8 6 0 -1.601746 0.651015 -0.355938 9 1 0 -2.294933 1.389596 0.015575 10 1 0 -1.591859 0.590887 -1.429551 11 6 0 0.314363 1.621152 0.120889 12 1 0 0.133413 2.021037 1.107007 13 1 0 0.364361 2.402574 -0.620682 14 6 0 0.316254 -1.621008 -0.119472 15 1 0 0.136472 -2.023397 -1.104776 16 1 0 0.366620 -2.400737 0.623872 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1576850 3.3073186 1.9997686 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7334448359 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.553922843 A.U. after 12 cycles Convg = 0.5529D-08 -V/T = 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034499 0.000004202 -0.000071819 2 1 0.000024776 0.000003200 0.000027242 3 6 0.000016332 0.000005143 -0.000065595 4 1 -0.000022752 0.000018673 0.000019513 5 6 -0.022878764 -0.080034046 0.032341086 6 1 -0.000027436 -0.000021311 -0.000011733 7 1 -0.000019292 -0.000005499 0.000041349 8 6 0.023583006 -0.075064225 -0.042283292 9 1 0.000005476 0.000008026 -0.000043480 10 1 0.000031664 -0.000029545 0.000007977 11 6 -0.023545549 0.075040583 0.041971820 12 1 -0.000002701 0.000017019 0.000026603 13 1 0.000003731 0.000017813 -0.000046450 14 6 0.022863799 0.079996256 -0.031949571 15 1 -0.000006633 0.000029547 -0.000002563 16 1 0.000008840 0.000014164 0.000038911 ------------------------------------------------------------------- Cartesian Forces: Max 0.080034046 RMS 0.025756705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086541178 RMS 0.013171530 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 Eigenvalues --- -0.00322 0.00129 0.01196 0.01424 0.01710 Eigenvalues --- 0.02565 0.03592 0.04063 0.04281 0.04476 Eigenvalues --- 0.05046 0.05523 0.05833 0.07066 0.07626 Eigenvalues --- 0.07742 0.08632 0.08700 0.08905 0.11070 Eigenvalues --- 0.11540 0.16007 0.16061 0.19392 0.19850 Eigenvalues --- 0.22007 0.24381 0.25946 0.28530 0.37220 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37234 0.37235 0.37280 0.51805 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 D7 D15 D14 D5 1 0.25416 0.24390 -0.23983 -0.23552 0.22827 D16 D9 D10 D8 D12 1 -0.22399 0.22274 0.21249 0.19685 -0.17961 RFO step: Lambda0=3.893193460D-07 Lambda=-5.65056567D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00622733 RMS(Int)= 0.00002048 Iteration 2 RMS(Cart)= 0.00002546 RMS(Int)= 0.00000681 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000681 Iteration 1 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04131 -0.00001 0.00000 -0.00002 -0.00002 2.04130 R2 2.49509 -0.00419 0.00000 0.00021 0.00021 2.49530 R3 2.81217 -0.00276 0.00000 -0.00020 -0.00019 2.81198 R4 2.04130 -0.00001 0.00000 -0.00001 -0.00001 2.04129 R5 2.81196 -0.00269 0.00000 -0.00008 -0.00007 2.81189 R6 2.03211 -0.00003 0.00000 -0.00008 -0.00008 2.03203 R7 2.03884 0.00003 0.00000 0.00001 0.00001 2.03885 R8 2.80568 0.00171 0.00000 0.00049 0.00048 2.80616 R9 4.15740 -0.08654 0.00000 0.00000 0.00000 4.15740 R10 2.03883 0.00003 0.00000 0.00002 0.00002 2.03885 R11 2.03210 -0.00003 0.00000 -0.00008 -0.00008 2.03202 R12 4.15740 -0.08653 0.00000 0.00000 0.00000 4.15740 R13 2.03975 -0.00001 0.00000 -0.00006 -0.00006 2.03969 R14 2.03797 0.00003 0.00000 0.00014 0.00014 2.03811 R15 2.03973 0.00001 0.00000 -0.00003 -0.00003 2.03971 R16 2.03799 0.00003 0.00000 0.00014 0.00014 2.03813 A1 2.03026 0.00310 0.00000 -0.00055 -0.00055 2.02971 A2 1.97608 0.00314 0.00000 -0.00039 -0.00038 1.97569 A3 2.27685 -0.00624 0.00000 0.00094 0.00094 2.27778 A4 2.03008 0.00311 0.00000 -0.00029 -0.00029 2.02979 A5 2.27656 -0.00618 0.00000 0.00098 0.00098 2.27754 A6 1.97654 0.00306 0.00000 -0.00069 -0.00069 1.97585 A7 1.96907 0.00071 0.00000 -0.00013 -0.00014 1.96893 A8 2.01405 -0.00281 0.00000 -0.00043 -0.00042 2.01363 A9 1.80564 0.00167 0.00000 -0.00170 -0.00170 1.80394 A10 2.02241 0.00099 0.00000 -0.00015 -0.00015 2.02226 A11 1.75491 -0.00515 0.00000 -0.00141 -0.00139 1.75352 A12 1.85830 0.00483 0.00000 0.00389 0.00387 1.86217 A13 2.02228 0.00097 0.00000 -0.00012 -0.00012 2.02216 A14 2.01422 -0.00280 0.00000 -0.00058 -0.00057 2.01365 A15 1.85770 0.00484 0.00000 0.00416 0.00413 1.86183 A16 1.96923 0.00071 0.00000 -0.00024 -0.00025 1.96898 A17 1.75491 -0.00514 0.00000 -0.00130 -0.00129 1.75362 A18 1.80600 0.00166 0.00000 -0.00177 -0.00177 1.80423 A19 1.94726 0.00116 0.00000 0.00113 0.00110 1.94836 A20 1.99407 -0.00196 0.00000 -0.00015 -0.00014 1.99393 A21 1.98277 0.00147 0.00000 0.00036 0.00036 1.98313 A22 1.78787 0.00084 0.00000 -0.00023 -0.00023 1.78764 A23 1.78325 -0.00160 0.00000 -0.00115 -0.00114 1.78211 A24 1.94716 0.00012 0.00000 -0.00007 -0.00007 1.94709 A25 1.94757 0.00114 0.00000 0.00043 0.00041 1.94799 A26 1.99367 -0.00196 0.00000 0.00021 0.00021 1.99388 A27 1.98301 0.00148 0.00000 0.00033 0.00033 1.98334 A28 1.78839 0.00085 0.00000 -0.00037 -0.00037 1.78802 A29 1.78274 -0.00160 0.00000 -0.00078 -0.00078 1.78196 A30 1.94705 0.00012 0.00000 0.00003 0.00002 1.94707 D1 -0.01004 -0.00182 0.00000 -0.00075 -0.00075 -0.01079 D2 3.13410 -0.00151 0.00000 -0.00143 -0.00142 3.13267 D3 3.13293 -0.00150 0.00000 0.00049 0.00050 3.13343 D4 -0.00612 -0.00119 0.00000 -0.00018 -0.00018 -0.00629 D5 2.94738 -0.00142 0.00000 0.00642 0.00642 2.95380 D6 -1.31819 -0.00083 0.00000 0.00680 0.00680 -1.31140 D7 0.94293 -0.00111 0.00000 0.00689 0.00690 0.94983 D8 -0.19556 -0.00173 0.00000 0.00520 0.00521 -0.19036 D9 1.82205 -0.00114 0.00000 0.00558 0.00558 1.82763 D10 -2.20001 -0.00142 0.00000 0.00568 0.00568 -2.19433 D11 -0.19275 -0.00173 0.00000 0.00027 0.00027 -0.19248 D12 1.82548 -0.00115 0.00000 0.00023 0.00022 1.82570 D13 -2.19691 -0.00141 0.00000 0.00077 0.00077 -2.19614 D14 2.95132 -0.00142 0.00000 -0.00039 -0.00039 2.95094 D15 -1.31363 -0.00084 0.00000 -0.00043 -0.00043 -1.31407 D16 0.94716 -0.00110 0.00000 0.00011 0.00011 0.94728 D17 -0.80415 -0.00033 0.00000 0.00998 0.00998 -0.79417 D18 3.12206 0.00065 0.00000 0.01118 0.01117 3.13323 D19 1.12977 -0.00305 0.00000 0.01095 0.01096 1.14073 D20 1.55251 -0.00130 0.00000 0.00910 0.00910 1.56161 D21 -0.80446 -0.00032 0.00000 0.01030 0.01029 -0.79416 D22 -2.79675 -0.00403 0.00000 0.01007 0.01008 -2.78667 D23 -2.79631 -0.00403 0.00000 0.00976 0.00977 -2.78653 D24 1.12991 -0.00305 0.00000 0.01096 0.01097 1.14088 D25 -0.86238 -0.00676 0.00000 0.01074 0.01075 -0.85163 D26 -1.37646 -0.00232 0.00000 -0.00874 -0.00874 -1.38520 D27 2.76611 -0.00109 0.00000 -0.00899 -0.00898 2.75713 D28 0.74806 -0.00096 0.00000 -0.00861 -0.00861 0.73945 D29 2.86895 -0.00178 0.00000 -0.00753 -0.00753 2.86142 D30 0.72834 -0.00055 0.00000 -0.00777 -0.00777 0.72057 D31 -1.28972 -0.00042 0.00000 -0.00740 -0.00740 -1.29712 D32 0.75365 -0.00244 0.00000 -0.00826 -0.00826 0.74539 D33 -1.38696 -0.00121 0.00000 -0.00850 -0.00850 -1.39546 D34 2.87818 -0.00108 0.00000 -0.00813 -0.00813 2.87004 D35 0.75578 -0.00241 0.00000 -0.01234 -0.01234 0.74344 D36 -1.38484 -0.00119 0.00000 -0.01260 -0.01260 -1.39744 D37 2.88017 -0.00105 0.00000 -0.01205 -0.01205 2.86812 D38 2.87069 -0.00176 0.00000 -0.01143 -0.01143 2.85926 D39 0.73008 -0.00054 0.00000 -0.01169 -0.01169 0.71838 D40 -1.28810 -0.00041 0.00000 -0.01113 -0.01114 -1.29924 D41 -1.37444 -0.00231 0.00000 -0.01274 -0.01274 -1.38717 D42 2.76814 -0.00108 0.00000 -0.01300 -0.01300 2.75514 D43 0.74996 -0.00095 0.00000 -0.01245 -0.01244 0.73751 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.025747 0.001800 NO RMS Displacement 0.006225 0.001200 NO Predicted change in Energy=-1.843277D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108509 -1.369413 -0.739546 2 1 0 0.201373 -2.305255 -1.270986 3 6 0 -0.120084 -1.453907 0.558224 4 1 0 -0.203203 -2.450882 0.965620 5 6 0 0.266435 1.589540 0.789539 6 1 0 1.340397 1.585645 0.843105 7 1 0 -0.186930 2.231397 1.528821 8 6 0 -0.302072 1.675883 -0.579565 9 1 0 0.146704 2.410418 -1.230031 10 1 0 -1.376001 1.671676 -0.633675 11 6 0 0.267049 -0.178501 -1.617523 12 1 0 1.285918 0.023100 -1.911247 13 1 0 -0.398091 -0.175808 -2.466513 14 6 0 -0.289131 -0.386522 1.581072 15 1 0 -1.309910 -0.232320 1.896131 16 1 0 0.375161 -0.487004 2.424787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080209 0.000000 3 C 1.320456 2.043070 0.000000 4 H 2.043118 2.277563 1.080203 0.000000 5 C 3.334434 4.406748 3.076601 4.071434 0.000000 6 H 3.571372 4.572292 3.384234 4.323339 1.075304 7 H 4.265982 5.345176 3.811560 4.716057 1.078915 8 C 3.077012 4.071975 3.335157 4.407671 1.484958 9 H 3.811713 4.716167 4.266385 5.345611 2.183310 10 H 3.385735 4.325535 3.573125 4.574788 2.174829 11 C 1.488035 2.155802 2.551550 3.472388 2.986624 12 H 2.167548 2.647150 3.202605 4.076080 3.284407 13 H 2.159572 2.514594 3.295430 4.122315 3.762968 14 C 2.551365 3.472227 1.487987 2.155864 2.200000 15 H 3.201826 4.075741 2.167477 2.648145 2.651148 16 H 3.295869 4.122496 2.159682 2.514059 2.645353 6 7 8 9 10 6 H 0.000000 7 H 1.794416 0.000000 8 C 2.174819 2.183379 0.000000 9 H 2.530424 2.784713 1.078911 0.000000 10 H 3.093073 2.530527 1.075299 1.794439 0.000000 11 C 3.212317 3.989133 2.200000 2.620522 2.662842 12 H 3.167171 4.345104 2.650808 2.731511 3.381687 13 H 4.132630 4.669252 2.645478 2.917919 2.780072 14 C 2.662592 2.620434 2.986977 3.989377 3.212876 15 H 3.382009 2.732380 3.284212 4.344960 3.166937 16 H 2.780156 2.916916 3.763356 4.669576 4.132875 11 12 13 14 15 11 C 0.000000 12 H 1.079356 0.000000 13 H 1.078519 1.784312 0.000000 14 C 3.253247 3.852903 4.054530 0.000000 15 H 3.851683 4.615159 4.457272 1.079366 0.000000 16 H 4.055506 4.459919 4.961812 1.078533 1.784321 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447575 0.659029 -0.049964 2 1 0 -2.415703 1.136303 -0.092266 3 6 0 -1.448397 -0.657673 0.049529 4 1 0 -2.417085 -1.133973 0.089764 5 6 0 1.602064 -0.655400 -0.350670 6 1 0 1.597377 -0.603147 -1.424693 7 1 0 2.291447 -1.393298 0.029218 8 6 0 1.603315 0.653812 0.350091 9 1 0 2.293192 1.390769 -0.030712 10 1 0 1.599881 0.601586 1.424115 11 6 0 -0.315593 1.622447 -0.118457 12 1 0 -0.137092 2.027268 -1.102970 13 1 0 -0.364337 2.400291 0.627054 14 6 0 -0.317416 -1.622081 0.119568 15 1 0 -0.139473 -2.025603 1.104725 16 1 0 -0.366594 -2.401001 -0.624811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1534875 3.3064751 1.9965834 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6740562076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.553924660 A.U. after 12 cycles Convg = 0.7113D-08 -V/T = 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025768 -0.000005722 0.000035533 2 1 -0.000016017 -0.000011270 -0.000003291 3 6 0.000044642 0.000016014 -0.000033410 4 1 0.000003726 -0.000011615 -0.000009025 5 6 -0.022497292 -0.080026012 0.032038316 6 1 0.000017755 -0.000012110 -0.000002891 7 1 0.000001912 0.000013331 -0.000033601 8 6 0.023043899 -0.075133785 -0.041979396 9 1 -0.000002881 0.000001917 0.000023452 10 1 -0.000019230 -0.000014909 -0.000002858 11 6 -0.023090956 0.075140510 0.042056177 12 1 0.000015699 -0.000040791 0.000004179 13 1 0.000007791 0.000015871 0.000013524 14 6 0.022489520 0.080077813 -0.032063405 15 1 -0.000005954 0.000004071 -0.000016035 16 1 -0.000018381 -0.000013315 -0.000027269 ------------------------------------------------------------------- Cartesian Forces: Max 0.080077813 RMS 0.025726705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086492250 RMS 0.013160995 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 Eigenvalues --- -0.00315 0.00133 0.01146 0.01427 0.01714 Eigenvalues --- 0.02546 0.03629 0.04022 0.04284 0.04489 Eigenvalues --- 0.05026 0.05520 0.05829 0.07072 0.07649 Eigenvalues --- 0.07766 0.08639 0.08710 0.08973 0.11062 Eigenvalues --- 0.11571 0.16007 0.16062 0.19436 0.19900 Eigenvalues --- 0.22007 0.24391 0.25965 0.28536 0.37220 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37235 0.37237 0.37280 0.51821 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 D7 D9 D15 D14 1 0.24570 0.23363 0.23207 -0.22844 -0.22036 D10 D5 D16 D8 D12 1 0.22000 0.21906 -0.21177 0.20543 -0.18923 RFO step: Lambda0=5.326696179D-08 Lambda=-6.37950360D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00204206 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04130 0.00001 0.00000 0.00001 0.00001 2.04131 R2 2.49530 -0.00434 0.00000 -0.00009 -0.00009 2.49521 R3 2.81198 -0.00279 0.00000 0.00004 0.00004 2.81202 R4 2.04129 0.00001 0.00000 0.00001 0.00001 2.04130 R5 2.81189 -0.00277 0.00000 0.00017 0.00017 2.81206 R6 2.03203 0.00002 0.00000 0.00003 0.00003 2.03206 R7 2.03885 -0.00002 0.00000 0.00000 0.00000 2.03885 R8 2.80616 0.00147 0.00000 -0.00007 -0.00007 2.80609 R9 4.15740 -0.08649 0.00000 0.00000 0.00000 4.15740 R10 2.03885 -0.00001 0.00000 0.00000 0.00000 2.03885 R11 2.03202 0.00002 0.00000 0.00003 0.00003 2.03206 R12 4.15740 -0.08648 0.00000 0.00000 0.00000 4.15740 R13 2.03969 0.00001 0.00000 0.00003 0.00003 2.03971 R14 2.03811 -0.00002 0.00000 -0.00004 -0.00004 2.03806 R15 2.03971 0.00000 0.00000 0.00003 0.00003 2.03973 R16 2.03813 -0.00003 0.00000 -0.00008 -0.00008 2.03806 A1 2.02971 0.00311 0.00000 0.00014 0.00014 2.02985 A2 1.97569 0.00313 0.00000 0.00020 0.00020 1.97590 A3 2.27778 -0.00625 0.00000 -0.00035 -0.00035 2.27743 A4 2.02979 0.00310 0.00000 0.00003 0.00003 2.02982 A5 2.27754 -0.00623 0.00000 -0.00019 -0.00019 2.27735 A6 1.97585 0.00313 0.00000 0.00015 0.00015 1.97601 A7 1.96893 0.00070 0.00000 0.00013 0.00013 1.96907 A8 2.01363 -0.00272 0.00000 0.00009 0.00009 2.01372 A9 1.80394 0.00165 0.00000 0.00045 0.00045 1.80439 A10 2.02226 0.00089 0.00000 0.00002 0.00002 2.02229 A11 1.75352 -0.00505 0.00000 0.00061 0.00062 1.75414 A12 1.86217 0.00477 0.00000 -0.00132 -0.00132 1.86085 A13 2.02216 0.00089 0.00000 0.00008 0.00008 2.02224 A14 2.01365 -0.00272 0.00000 0.00005 0.00006 2.01371 A15 1.86183 0.00482 0.00000 -0.00113 -0.00113 1.86069 A16 1.96898 0.00071 0.00000 0.00010 0.00010 1.96909 A17 1.75362 -0.00507 0.00000 0.00053 0.00053 1.75415 A18 1.80423 0.00163 0.00000 0.00034 0.00034 1.80458 A19 1.94836 0.00119 0.00000 -0.00040 -0.00040 1.94797 A20 1.99393 -0.00195 0.00000 -0.00026 -0.00026 1.99367 A21 1.98313 0.00141 0.00000 0.00013 0.00013 1.98326 A22 1.78764 0.00086 0.00000 0.00014 0.00014 1.78778 A23 1.78211 -0.00160 0.00000 0.00039 0.00039 1.78250 A24 1.94709 0.00013 0.00000 0.00005 0.00004 1.94713 A25 1.94799 0.00120 0.00000 -0.00019 -0.00019 1.94779 A26 1.99388 -0.00192 0.00000 -0.00012 -0.00012 1.99375 A27 1.98334 0.00138 0.00000 -0.00004 -0.00004 1.98330 A28 1.78802 0.00083 0.00000 -0.00008 -0.00008 1.78795 A29 1.78196 -0.00158 0.00000 0.00043 0.00043 1.78239 A30 1.94707 0.00014 0.00000 0.00005 0.00005 1.94712 D1 -0.01079 -0.00176 0.00000 0.00001 0.00001 -0.01078 D2 3.13267 -0.00145 0.00000 0.00073 0.00073 3.13340 D3 3.13343 -0.00148 0.00000 -0.00009 -0.00009 3.13334 D4 -0.00629 -0.00117 0.00000 0.00063 0.00063 -0.00566 D5 2.95380 -0.00143 0.00000 -0.00200 -0.00200 2.95180 D6 -1.31140 -0.00079 0.00000 -0.00226 -0.00226 -1.31366 D7 0.94983 -0.00110 0.00000 -0.00232 -0.00231 0.94751 D8 -0.19036 -0.00171 0.00000 -0.00190 -0.00190 -0.19226 D9 1.82763 -0.00106 0.00000 -0.00217 -0.00217 1.82547 D10 -2.19433 -0.00137 0.00000 -0.00222 -0.00222 -2.19655 D11 -0.19248 -0.00172 0.00000 -0.00056 -0.00056 -0.19304 D12 1.82570 -0.00110 0.00000 -0.00087 -0.00087 1.82483 D13 -2.19614 -0.00140 0.00000 -0.00094 -0.00094 -2.19709 D14 2.95094 -0.00142 0.00000 0.00014 0.00014 2.95108 D15 -1.31407 -0.00080 0.00000 -0.00017 -0.00017 -1.31423 D16 0.94728 -0.00110 0.00000 -0.00024 -0.00024 0.94703 D17 -0.79417 -0.00032 0.00000 -0.00361 -0.00361 -0.79779 D18 3.13323 0.00067 0.00000 -0.00393 -0.00393 3.12930 D19 1.14073 -0.00302 0.00000 -0.00364 -0.00364 1.13708 D20 1.56161 -0.00131 0.00000 -0.00328 -0.00328 1.55834 D21 -0.79416 -0.00032 0.00000 -0.00359 -0.00359 -0.79776 D22 -2.78667 -0.00401 0.00000 -0.00331 -0.00331 -2.78998 D23 -2.78653 -0.00401 0.00000 -0.00335 -0.00335 -2.78988 D24 1.14088 -0.00301 0.00000 -0.00367 -0.00367 1.13721 D25 -0.85163 -0.00670 0.00000 -0.00338 -0.00338 -0.85501 D26 -1.38520 -0.00224 0.00000 0.00298 0.00298 -1.38223 D27 2.75713 -0.00107 0.00000 0.00327 0.00327 2.76040 D28 0.73945 -0.00096 0.00000 0.00309 0.00309 0.74254 D29 2.86142 -0.00173 0.00000 0.00247 0.00247 2.86389 D30 0.72057 -0.00056 0.00000 0.00276 0.00276 0.72333 D31 -1.29712 -0.00044 0.00000 0.00258 0.00258 -1.29453 D32 0.74539 -0.00229 0.00000 0.00268 0.00268 0.74808 D33 -1.39546 -0.00112 0.00000 0.00298 0.00298 -1.39248 D34 2.87004 -0.00100 0.00000 0.00280 0.00280 2.87284 D35 0.74344 -0.00230 0.00000 0.00391 0.00391 0.74735 D36 -1.39744 -0.00111 0.00000 0.00434 0.00434 -1.39310 D37 2.86812 -0.00099 0.00000 0.00411 0.00411 2.87223 D38 2.85926 -0.00173 0.00000 0.00379 0.00379 2.86306 D39 0.71838 -0.00055 0.00000 0.00422 0.00422 0.72261 D40 -1.29924 -0.00043 0.00000 0.00399 0.00399 -1.29525 D41 -1.38717 -0.00226 0.00000 0.00421 0.00421 -1.38297 D42 2.75514 -0.00107 0.00000 0.00464 0.00464 2.75977 D43 0.73751 -0.00096 0.00000 0.00440 0.00440 0.74192 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.008517 0.001800 NO RMS Displacement 0.002043 0.001200 NO Predicted change in Energy=-1.943080D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108576 -1.369320 -0.739575 2 1 0 0.200771 -2.305114 -1.271224 3 6 0 -0.120385 -1.453743 0.558088 4 1 0 -0.204461 -2.450677 0.965398 5 6 0 0.267793 1.589405 0.788904 6 1 0 1.341882 1.584105 0.840111 7 1 0 -0.183216 2.232262 1.528757 8 6 0 -0.303714 1.675328 -0.578935 9 1 0 0.142197 2.411070 -1.230010 10 1 0 -1.377754 1.668710 -0.630897 11 6 0 0.268181 -0.178133 -1.617019 12 1 0 1.287613 0.023879 -1.908548 13 1 0 -0.395177 -0.175547 -2.467372 14 6 0 -0.289528 -0.386047 1.580727 15 1 0 -1.310521 -0.231105 1.894771 16 1 0 0.373866 -0.487025 2.425037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080214 0.000000 3 C 1.320409 2.043124 0.000000 4 H 2.043101 2.277692 1.080207 0.000000 5 C 3.334014 4.406348 3.076476 4.071417 0.000000 6 H 3.569197 4.570109 3.383235 4.322770 1.075322 7 H 4.266363 5.345570 3.812188 4.716751 1.078914 8 C 3.076633 4.071571 3.334294 4.406670 1.484919 9 H 3.812217 4.716728 4.266500 5.345706 2.183328 10 H 3.383875 4.323545 3.569926 4.571009 2.174845 11 C 1.488055 2.155961 2.551324 3.472280 2.985407 12 H 2.167402 2.647946 3.201581 4.075449 3.281334 13 H 2.159663 2.514157 3.295862 4.122682 3.762701 14 C 2.551296 3.472295 1.488077 2.156052 2.200000 15 H 3.201429 4.075419 2.167484 2.648321 2.651089 16 H 3.295996 4.122834 2.159705 2.514148 2.645703 6 7 8 9 10 6 H 0.000000 7 H 1.794509 0.000000 8 C 2.174855 2.183359 0.000000 9 H 2.531504 2.783641 1.078912 0.000000 10 H 3.093128 2.531525 1.075317 1.794516 0.000000 11 C 3.208707 3.988692 2.200000 2.620996 2.663150 12 H 3.161072 4.342275 2.650939 2.733326 3.382609 13 H 4.129551 4.670280 2.645808 2.917263 2.781974 14 C 2.662988 2.620982 2.985567 3.988796 3.208979 15 H 3.382682 2.733671 3.281367 4.342319 3.161141 16 H 2.781838 2.916878 3.762809 4.670331 4.129661 11 12 13 14 15 11 C 0.000000 12 H 1.079370 0.000000 13 H 1.078496 1.784332 0.000000 14 C 3.252667 3.851033 4.054945 0.000000 15 H 3.850685 4.613085 4.457492 1.079379 0.000000 16 H 4.055219 4.458242 4.962269 1.078493 1.784332 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447766 0.658553 -0.049863 2 1 0 -2.416029 1.135633 -0.091375 3 6 0 -1.448048 -0.658099 0.049671 4 1 0 -2.416526 -1.134767 0.090727 5 6 0 1.602082 -0.653982 -0.352073 6 1 0 1.595842 -0.599191 -1.425980 7 1 0 2.292750 -1.391997 0.025241 8 6 0 1.602520 0.653472 0.351880 9 1 0 2.293315 1.391176 -0.025807 10 1 0 1.596818 0.598674 1.425785 11 6 0 -0.315826 1.621991 -0.119201 12 1 0 -0.136905 2.025030 -1.104384 13 1 0 -0.365067 2.401150 0.624869 14 6 0 -0.316423 -1.621898 0.119601 15 1 0 -0.137677 -2.024573 1.104975 16 1 0 -0.365758 -2.401358 -0.624143 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1546481 3.3067746 1.9975492 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6911956500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.553924865 A.U. after 8 cycles Convg = 0.8284D-08 -V/T = 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003278 0.000002042 0.000001424 2 1 -0.000003639 -0.000001372 0.000002400 3 6 -0.000013119 0.000013378 0.000002159 4 1 0.000008694 -0.000000277 0.000006212 5 6 -0.022593924 -0.080049441 0.032100925 6 1 -0.000000720 -0.000002583 0.000000148 7 1 -0.000002247 0.000001536 -0.000007990 8 6 0.023187705 -0.075114579 -0.042062883 9 1 0.000001494 -0.000001231 0.000003819 10 1 -0.000001977 -0.000007028 -0.000005254 11 6 -0.023185491 0.075114330 0.042047426 12 1 0.000005055 -0.000004215 -0.000005121 13 1 0.000000786 0.000005813 0.000005344 14 6 0.022595175 0.080047281 -0.032077895 15 1 0.000001250 0.000000023 -0.000007296 16 1 -0.000002320 -0.000003674 -0.000003419 ------------------------------------------------------------------- Cartesian Forces: Max 0.080049441 RMS 0.025736178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086506901 RMS 0.013164982 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 Eigenvalues --- -0.00310 0.00128 0.01143 0.01407 0.01696 Eigenvalues --- 0.02519 0.03658 0.04000 0.04282 0.04473 Eigenvalues --- 0.05029 0.05519 0.05831 0.07068 0.07641 Eigenvalues --- 0.07751 0.08635 0.08706 0.08978 0.11036 Eigenvalues --- 0.11571 0.16008 0.16062 0.19397 0.19884 Eigenvalues --- 0.22007 0.24390 0.25970 0.28536 0.37220 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37235 0.37237 0.37280 0.51821 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 D15 D7 D14 D9 1 0.24203 -0.23215 0.22973 -0.22383 0.22257 D5 D16 D10 D8 D12 1 0.21766 -0.21522 0.21027 0.19820 -0.19759 RFO step: Lambda0=3.165282241D-09 Lambda=-5.37915044D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057927 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R2 2.49521 -0.00428 0.00000 0.00001 0.00001 2.49523 R3 2.81202 -0.00277 0.00000 0.00000 0.00000 2.81201 R4 2.04130 0.00000 0.00000 0.00001 0.00001 2.04131 R5 2.81206 -0.00279 0.00000 -0.00005 -0.00005 2.81201 R6 2.03206 0.00000 0.00000 0.00000 0.00000 2.03207 R7 2.03885 0.00000 0.00000 -0.00002 -0.00002 2.03884 R8 2.80609 0.00153 0.00000 -0.00002 -0.00002 2.80607 R9 4.15740 -0.08651 0.00000 0.00000 0.00000 4.15740 R10 2.03885 0.00000 0.00000 -0.00001 -0.00001 2.03884 R11 2.03206 0.00000 0.00000 0.00001 0.00001 2.03206 R12 4.15740 -0.08651 0.00000 0.00000 0.00000 4.15740 R13 2.03971 0.00001 0.00000 0.00001 0.00001 2.03972 R14 2.03806 0.00000 0.00000 -0.00001 -0.00001 2.03805 R15 2.03973 0.00000 0.00000 -0.00001 -0.00001 2.03972 R16 2.03806 0.00000 0.00000 -0.00001 -0.00001 2.03804 A1 2.02985 0.00311 0.00000 -0.00006 -0.00006 2.02979 A2 1.97590 0.00312 0.00000 -0.00002 -0.00002 1.97588 A3 2.27743 -0.00624 0.00000 0.00008 0.00008 2.27752 A4 2.02982 0.00312 0.00000 -0.00004 -0.00004 2.02979 A5 2.27735 -0.00623 0.00000 0.00012 0.00012 2.27747 A6 1.97601 0.00312 0.00000 -0.00009 -0.00009 1.97592 A7 1.96907 0.00070 0.00000 0.00000 0.00000 1.96907 A8 2.01372 -0.00274 0.00000 0.00000 0.00000 2.01372 A9 1.80439 0.00166 0.00000 -0.00017 -0.00017 1.80422 A10 2.02229 0.00092 0.00000 -0.00013 -0.00013 2.02216 A11 1.75414 -0.00508 0.00000 -0.00001 -0.00001 1.75413 A12 1.86085 0.00479 0.00000 0.00034 0.00034 1.86118 A13 2.02224 0.00092 0.00000 -0.00009 -0.00009 2.02216 A14 2.01371 -0.00274 0.00000 -0.00001 -0.00001 2.01370 A15 1.86069 0.00481 0.00000 0.00043 0.00043 1.86112 A16 1.96909 0.00071 0.00000 -0.00001 -0.00001 1.96907 A17 1.75415 -0.00509 0.00000 -0.00004 -0.00004 1.75411 A18 1.80458 0.00165 0.00000 -0.00026 -0.00026 1.80432 A19 1.94797 0.00118 0.00000 -0.00001 -0.00001 1.94796 A20 1.99367 -0.00193 0.00000 -0.00003 -0.00003 1.99364 A21 1.98326 0.00141 0.00000 0.00005 0.00005 1.98331 A22 1.78778 0.00085 0.00000 0.00008 0.00008 1.78786 A23 1.78250 -0.00160 0.00000 -0.00012 -0.00012 1.78239 A24 1.94713 0.00013 0.00000 0.00001 0.00001 1.94715 A25 1.94779 0.00119 0.00000 0.00009 0.00009 1.94788 A26 1.99375 -0.00194 0.00000 -0.00004 -0.00004 1.99371 A27 1.98330 0.00140 0.00000 -0.00002 -0.00002 1.98328 A28 1.78795 0.00084 0.00000 -0.00001 -0.00001 1.78793 A29 1.78239 -0.00159 0.00000 -0.00005 -0.00005 1.78234 A30 1.94712 0.00013 0.00000 0.00003 0.00003 1.94716 D1 -0.01078 -0.00177 0.00000 0.00022 0.00022 -0.01056 D2 3.13340 -0.00148 0.00000 0.00010 0.00010 3.13351 D3 3.13334 -0.00148 0.00000 0.00021 0.00021 3.13355 D4 -0.00566 -0.00118 0.00000 0.00010 0.00010 -0.00556 D5 2.95180 -0.00143 0.00000 0.00000 0.00000 2.95180 D6 -1.31366 -0.00080 0.00000 0.00009 0.00009 -1.31357 D7 0.94751 -0.00110 0.00000 0.00012 0.00012 0.94763 D8 -0.19226 -0.00172 0.00000 0.00001 0.00001 -0.19225 D9 1.82547 -0.00109 0.00000 0.00009 0.00009 1.82556 D10 -2.19655 -0.00139 0.00000 0.00013 0.00013 -2.19642 D11 -0.19304 -0.00172 0.00000 0.00036 0.00036 -0.19268 D12 1.82483 -0.00110 0.00000 0.00038 0.00038 1.82521 D13 -2.19709 -0.00139 0.00000 0.00037 0.00037 -2.19671 D14 2.95108 -0.00143 0.00000 0.00025 0.00025 2.95133 D15 -1.31423 -0.00081 0.00000 0.00027 0.00027 -1.31396 D16 0.94703 -0.00111 0.00000 0.00026 0.00026 0.94730 D17 -0.79779 -0.00032 0.00000 0.00083 0.00083 -0.79696 D18 3.12930 0.00067 0.00000 0.00096 0.00096 3.13026 D19 1.13708 -0.00303 0.00000 0.00100 0.00100 1.13808 D20 1.55834 -0.00131 0.00000 0.00068 0.00068 1.55902 D21 -0.79776 -0.00032 0.00000 0.00082 0.00082 -0.79694 D22 -2.78998 -0.00402 0.00000 0.00086 0.00086 -2.78912 D23 -2.78988 -0.00402 0.00000 0.00082 0.00082 -2.78906 D24 1.13721 -0.00303 0.00000 0.00095 0.00095 1.13816 D25 -0.85501 -0.00673 0.00000 0.00099 0.00099 -0.85402 D26 -1.38223 -0.00226 0.00000 -0.00118 -0.00118 -1.38341 D27 2.76040 -0.00108 0.00000 -0.00117 -0.00117 2.75923 D28 0.74254 -0.00096 0.00000 -0.00119 -0.00119 0.74135 D29 2.86389 -0.00174 0.00000 -0.00113 -0.00113 2.86276 D30 0.72333 -0.00056 0.00000 -0.00111 -0.00111 0.72221 D31 -1.29453 -0.00043 0.00000 -0.00113 -0.00113 -1.29566 D32 0.74808 -0.00232 0.00000 -0.00111 -0.00111 0.74697 D33 -1.39248 -0.00114 0.00000 -0.00110 -0.00110 -1.39358 D34 2.87284 -0.00102 0.00000 -0.00111 -0.00111 2.87173 D35 0.74735 -0.00232 0.00000 -0.00077 -0.00077 0.74658 D36 -1.39310 -0.00114 0.00000 -0.00078 -0.00078 -1.39388 D37 2.87223 -0.00102 0.00000 -0.00079 -0.00079 2.87144 D38 2.86306 -0.00173 0.00000 -0.00072 -0.00072 2.86234 D39 0.72261 -0.00055 0.00000 -0.00073 -0.00073 0.72188 D40 -1.29525 -0.00043 0.00000 -0.00073 -0.00073 -1.29598 D41 -1.38297 -0.00226 0.00000 -0.00083 -0.00083 -1.38380 D42 2.75977 -0.00109 0.00000 -0.00084 -0.00084 2.75893 D43 0.74192 -0.00096 0.00000 -0.00085 -0.00085 0.74107 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002424 0.001800 NO RMS Displacement 0.000579 0.001200 YES Predicted change in Energy=-1.476722D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108375 -1.369338 -0.739629 2 1 0 0.200278 -2.305178 -1.271252 3 6 0 -0.120336 -1.453738 0.558087 4 1 0 -0.204298 -2.450685 0.965404 5 6 0 0.267329 1.589531 0.789111 6 1 0 1.341387 1.584761 0.841052 7 1 0 -0.184499 2.232184 1.528627 8 6 0 -0.303284 1.675394 -0.579094 9 1 0 0.143286 2.410939 -1.229928 10 1 0 -1.377300 1.669176 -0.631716 11 6 0 0.268026 -0.178242 -1.617187 12 1 0 1.287440 0.023478 -1.908998 13 1 0 -0.395571 -0.175480 -2.467346 14 6 0 -0.289210 -0.386169 1.580865 15 1 0 -1.310097 -0.231490 1.895372 16 1 0 0.374599 -0.487095 2.424845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080216 0.000000 3 C 1.320416 2.043092 0.000000 4 H 2.043089 2.277605 1.080212 0.000000 5 C 3.334249 4.406625 3.076547 4.071468 0.000000 6 H 3.570094 4.571168 3.383664 4.323127 1.075324 7 H 4.266347 5.345562 3.812098 4.716659 1.078905 8 C 3.076626 4.071561 3.334385 4.406790 1.484910 9 H 3.812100 4.716642 4.266407 5.345623 2.183258 10 H 3.383998 4.323569 3.570460 4.571649 2.174833 11 C 1.488054 2.155948 2.551378 3.472298 2.985848 12 H 2.167384 2.647881 3.201642 4.075407 3.282216 13 H 2.159691 2.514217 3.295898 4.122731 3.762872 14 C 2.551350 3.472286 1.488052 2.155975 2.200000 15 H 3.201561 4.075405 2.167430 2.648105 2.651076 16 H 3.295925 4.122736 2.159663 2.514116 2.645658 6 7 8 9 10 6 H 0.000000 7 H 1.794504 0.000000 8 C 2.174850 2.183258 0.000000 9 H 2.531200 2.783707 1.078905 0.000000 10 H 3.093127 2.531173 1.075322 1.794506 0.000000 11 C 3.209863 3.988869 2.200000 2.620953 2.662932 12 H 3.162798 4.343070 2.651014 2.733166 3.382397 13 H 4.130493 4.670032 2.645703 2.917385 2.781382 14 C 2.662843 2.620966 2.985911 3.988913 3.209969 15 H 3.382414 2.733343 3.282204 4.343070 3.162787 16 H 2.781307 2.917238 3.762916 4.670062 4.130523 11 12 13 14 15 11 C 0.000000 12 H 1.079374 0.000000 13 H 1.078490 1.784338 0.000000 14 C 3.252888 3.851335 4.055085 0.000000 15 H 3.851153 4.613615 4.457892 1.079375 0.000000 16 H 4.055215 4.458269 4.962238 1.078486 1.784343 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447838 0.658448 -0.049748 2 1 0 -2.416186 1.135381 -0.091034 3 6 0 -1.447979 -0.658221 0.049656 4 1 0 -2.416428 -1.134968 0.090625 5 6 0 1.602293 -0.654118 -0.351544 6 1 0 1.596644 -0.600127 -1.425497 7 1 0 2.292800 -1.391796 0.026698 8 6 0 1.602516 0.653850 0.351432 9 1 0 2.293068 1.391392 -0.026992 10 1 0 1.597156 0.599835 1.425384 11 6 0 -0.316083 1.622093 -0.119192 12 1 0 -0.137489 2.025315 -1.104364 13 1 0 -0.365217 2.401112 0.625023 14 6 0 -0.316388 -1.622033 0.119415 15 1 0 -0.137857 -2.025065 1.104678 16 1 0 -0.365612 -2.401195 -0.624638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1542771 3.3067380 1.9972713 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6866878873 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.553924879 A.U. after 8 cycles Convg = 0.2607D-08 -V/T = 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002571 -0.000001818 -0.000000867 2 1 0.000002659 -0.000000365 0.000001499 3 6 -0.000000491 0.000003840 -0.000003718 4 1 -0.000001407 -0.000000660 0.000000607 5 6 -0.022546078 -0.080058271 0.032084752 6 1 -0.000001615 0.000000338 -0.000002190 7 1 0.000000647 -0.000000249 0.000001802 8 6 0.023146768 -0.075117042 -0.042060288 9 1 -0.000000715 -0.000000255 -0.000001428 10 1 0.000000369 -0.000002725 -0.000001643 11 6 -0.023147309 0.075116645 0.042068213 12 1 0.000000638 -0.000003365 -0.000003235 13 1 -0.000001369 0.000002556 0.000003255 14 6 0.022549862 0.080062000 -0.032086933 15 1 0.000000870 -0.000001834 -0.000002401 16 1 -0.000000260 0.000001204 0.000002575 ------------------------------------------------------------------- Cartesian Forces: Max 0.080062000 RMS 0.025735242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086504839 RMS 0.013164452 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 Eigenvalues --- -0.00281 0.00130 0.01157 0.01424 0.01671 Eigenvalues --- 0.02493 0.03668 0.03989 0.04281 0.04462 Eigenvalues --- 0.05026 0.05516 0.05830 0.07068 0.07642 Eigenvalues --- 0.07747 0.08634 0.08706 0.08985 0.11010 Eigenvalues --- 0.11570 0.16007 0.16062 0.19376 0.19887 Eigenvalues --- 0.22007 0.24391 0.25977 0.28537 0.37220 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37236 0.37237 0.37280 0.51823 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 D15 D7 D14 D9 1 0.24194 -0.22979 0.22801 -0.22287 0.22110 D5 D16 D10 D8 D12 1 0.22054 -0.21317 0.20717 0.19971 -0.19803 RFO step: Lambda0=1.741735373D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024449 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R2 2.49523 -0.00429 0.00000 0.00000 0.00000 2.49523 R3 2.81201 -0.00278 0.00000 0.00001 0.00001 2.81202 R4 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R5 2.81201 -0.00278 0.00000 0.00001 0.00001 2.81202 R6 2.03207 0.00000 0.00000 -0.00001 -0.00001 2.03206 R7 2.03884 0.00000 0.00000 0.00000 0.00000 2.03884 R8 2.80607 0.00153 0.00000 0.00001 0.00001 2.80608 R9 4.15740 -0.08650 0.00000 0.00000 0.00000 4.15740 R10 2.03884 0.00000 0.00000 0.00000 0.00000 2.03884 R11 2.03206 0.00000 0.00000 0.00000 0.00000 2.03206 R12 4.15740 -0.08650 0.00000 0.00000 0.00000 4.15740 R13 2.03972 0.00000 0.00000 0.00000 0.00000 2.03972 R14 2.03805 0.00000 0.00000 0.00000 0.00000 2.03805 R15 2.03972 0.00000 0.00000 0.00000 0.00000 2.03972 R16 2.03804 0.00000 0.00000 0.00000 0.00000 2.03805 A1 2.02979 0.00311 0.00000 0.00001 0.00001 2.02980 A2 1.97588 0.00312 0.00000 0.00003 0.00003 1.97591 A3 2.27752 -0.00624 0.00000 -0.00004 -0.00004 2.27747 A4 2.02979 0.00311 0.00000 0.00002 0.00002 2.02980 A5 2.27747 -0.00623 0.00000 -0.00001 -0.00001 2.27746 A6 1.97592 0.00312 0.00000 0.00000 0.00000 1.97592 A7 1.96907 0.00070 0.00000 0.00001 0.00001 1.96908 A8 2.01372 -0.00274 0.00000 0.00000 0.00000 2.01372 A9 1.80422 0.00166 0.00000 0.00008 0.00008 1.80429 A10 2.02216 0.00092 0.00000 0.00004 0.00004 2.02220 A11 1.75413 -0.00508 0.00000 0.00003 0.00003 1.75415 A12 1.86118 0.00479 0.00000 -0.00016 -0.00016 1.86102 A13 2.02216 0.00092 0.00000 0.00004 0.00004 2.02220 A14 2.01370 -0.00274 0.00000 0.00001 0.00001 2.01371 A15 1.86112 0.00480 0.00000 -0.00013 -0.00013 1.86099 A16 1.96907 0.00070 0.00000 0.00001 0.00001 1.96908 A17 1.75411 -0.00509 0.00000 0.00003 0.00003 1.75414 A18 1.80432 0.00165 0.00000 0.00003 0.00003 1.80435 A19 1.94796 0.00119 0.00000 -0.00006 -0.00006 1.94790 A20 1.99364 -0.00193 0.00000 0.00002 0.00002 1.99366 A21 1.98331 0.00140 0.00000 -0.00001 -0.00001 1.98331 A22 1.78786 0.00084 0.00000 0.00003 0.00003 1.78789 A23 1.78239 -0.00160 0.00000 0.00002 0.00002 1.78241 A24 1.94715 0.00013 0.00000 0.00000 0.00000 1.94715 A25 1.94788 0.00119 0.00000 -0.00001 -0.00001 1.94787 A26 1.99371 -0.00193 0.00000 -0.00003 -0.00003 1.99368 A27 1.98328 0.00140 0.00000 0.00001 0.00001 1.98329 A28 1.78793 0.00084 0.00000 0.00000 0.00000 1.78793 A29 1.78234 -0.00159 0.00000 0.00003 0.00003 1.78237 A30 1.94716 0.00013 0.00000 0.00000 0.00000 1.94715 D1 -0.01056 -0.00178 0.00000 -0.00003 -0.00003 -0.01059 D2 3.13351 -0.00148 0.00000 -0.00001 -0.00001 3.13350 D3 3.13355 -0.00148 0.00000 -0.00003 -0.00003 3.13352 D4 -0.00556 -0.00118 0.00000 -0.00001 -0.00001 -0.00557 D5 2.95180 -0.00143 0.00000 -0.00024 -0.00024 2.95156 D6 -1.31357 -0.00080 0.00000 -0.00023 -0.00023 -1.31380 D7 0.94763 -0.00110 0.00000 -0.00022 -0.00022 0.94742 D8 -0.19225 -0.00172 0.00000 -0.00024 -0.00024 -0.19249 D9 1.82556 -0.00109 0.00000 -0.00023 -0.00023 1.82533 D10 -2.19642 -0.00139 0.00000 -0.00022 -0.00022 -2.19664 D11 -0.19268 -0.00172 0.00000 0.00006 0.00006 -0.19262 D12 1.82521 -0.00109 0.00000 0.00003 0.00003 1.82524 D13 -2.19671 -0.00139 0.00000 0.00001 0.00001 -2.19670 D14 2.95133 -0.00143 0.00000 0.00008 0.00008 2.95141 D15 -1.31396 -0.00080 0.00000 0.00005 0.00005 -1.31391 D16 0.94730 -0.00110 0.00000 0.00004 0.00004 0.94733 D17 -0.79696 -0.00031 0.00000 -0.00038 -0.00038 -0.79734 D18 3.13026 0.00068 0.00000 -0.00045 -0.00045 3.12981 D19 1.13808 -0.00302 0.00000 -0.00041 -0.00041 1.13767 D20 1.55902 -0.00130 0.00000 -0.00032 -0.00032 1.55870 D21 -0.79694 -0.00031 0.00000 -0.00039 -0.00039 -0.79734 D22 -2.78912 -0.00401 0.00000 -0.00035 -0.00035 -2.78947 D23 -2.78906 -0.00401 0.00000 -0.00037 -0.00037 -2.78943 D24 1.13816 -0.00302 0.00000 -0.00044 -0.00044 1.13772 D25 -0.85402 -0.00672 0.00000 -0.00040 -0.00040 -0.85442 D26 -1.38341 -0.00226 0.00000 0.00028 0.00028 -1.38313 D27 2.75923 -0.00108 0.00000 0.00032 0.00032 2.75955 D28 0.74135 -0.00096 0.00000 0.00031 0.00031 0.74166 D29 2.86276 -0.00173 0.00000 0.00024 0.00024 2.86300 D30 0.72221 -0.00055 0.00000 0.00027 0.00027 0.72249 D31 -1.29566 -0.00043 0.00000 0.00027 0.00027 -1.29540 D32 0.74697 -0.00231 0.00000 0.00024 0.00024 0.74721 D33 -1.39358 -0.00114 0.00000 0.00028 0.00028 -1.39330 D34 2.87173 -0.00101 0.00000 0.00027 0.00027 2.87200 D35 0.74658 -0.00231 0.00000 0.00051 0.00051 0.74709 D36 -1.39388 -0.00114 0.00000 0.00050 0.00050 -1.39339 D37 2.87144 -0.00101 0.00000 0.00048 0.00048 2.87192 D38 2.86234 -0.00173 0.00000 0.00052 0.00052 2.86285 D39 0.72188 -0.00055 0.00000 0.00051 0.00051 0.72238 D40 -1.29598 -0.00043 0.00000 0.00049 0.00049 -1.29549 D41 -1.38380 -0.00226 0.00000 0.00054 0.00054 -1.38325 D42 2.75893 -0.00108 0.00000 0.00053 0.00053 2.75946 D43 0.74107 -0.00096 0.00000 0.00052 0.00052 0.74159 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001040 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-1.956960D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0802 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3204 -DE/DX = -0.0043 ! ! R3 R(1,11) 1.4881 -DE/DX = -0.0028 ! ! R4 R(3,4) 1.0802 -DE/DX = 0.0 ! ! R5 R(3,14) 1.4881 -DE/DX = -0.0028 ! ! R6 R(5,6) 1.0753 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0789 -DE/DX = 0.0 ! ! R8 R(5,8) 1.4849 -DE/DX = 0.0015 ! ! R9 R(5,14) 2.2 -DE/DX = -0.0865 ! ! R10 R(8,9) 1.0789 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0753 -DE/DX = 0.0 ! ! R12 R(8,11) 2.2 -DE/DX = -0.0865 ! ! R13 R(11,12) 1.0794 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0785 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0794 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0785 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2983 -DE/DX = 0.0031 ! ! A2 A(2,1,11) 113.2094 -DE/DX = 0.0031 ! ! A3 A(3,1,11) 130.4922 -DE/DX = -0.0062 ! ! A4 A(1,3,4) 116.2982 -DE/DX = 0.0031 ! ! A5 A(1,3,14) 130.4896 -DE/DX = -0.0062 ! ! A6 A(4,3,14) 113.212 -DE/DX = 0.0031 ! ! A7 A(6,5,7) 112.8192 -DE/DX = 0.0007 ! ! A8 A(6,5,8) 115.3778 -DE/DX = -0.0027 ! ! A9 A(6,5,14) 103.3741 -DE/DX = 0.0017 ! ! A10 A(7,5,8) 115.8611 -DE/DX = 0.0009 ! ! A11 A(7,5,14) 100.504 -DE/DX = -0.0051 ! ! A12 A(8,5,14) 106.6378 -DE/DX = 0.0048 ! ! A13 A(5,8,9) 115.8611 -DE/DX = 0.0009 ! ! A14 A(5,8,10) 115.3764 -DE/DX = -0.0027 ! ! A15 A(5,8,11) 106.6344 -DE/DX = 0.0048 ! ! A16 A(9,8,10) 112.8196 -DE/DX = 0.0007 ! ! A17 A(9,8,11) 100.5031 -DE/DX = -0.0051 ! ! A18 A(10,8,11) 103.38 -DE/DX = 0.0017 ! ! A19 A(1,11,8) 111.6099 -DE/DX = 0.0012 ! ! A20 A(1,11,12) 114.2272 -DE/DX = -0.0019 ! ! A21 A(1,11,13) 113.6354 -DE/DX = 0.0014 ! ! A22 A(8,11,12) 102.437 -DE/DX = 0.0008 ! ! A23 A(8,11,13) 102.1233 -DE/DX = -0.0016 ! ! A24 A(12,11,13) 111.5632 -DE/DX = 0.0001 ! ! A25 A(3,14,5) 111.6054 -DE/DX = 0.0012 ! ! A26 A(3,14,15) 114.2312 -DE/DX = -0.0019 ! ! A27 A(3,14,16) 113.6336 -DE/DX = 0.0014 ! ! A28 A(5,14,15) 102.441 -DE/DX = 0.0008 ! ! A29 A(5,14,16) 102.1206 -DE/DX = -0.0016 ! ! A30 A(15,14,16) 111.5639 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) -0.6051 -DE/DX = -0.0018 ! ! D2 D(2,1,3,14) 179.5368 -DE/DX = -0.0015 ! ! D3 D(11,1,3,4) 179.5394 -DE/DX = -0.0015 ! ! D4 D(11,1,3,14) -0.3187 -DE/DX = -0.0012 ! ! D5 D(2,1,11,8) 169.1259 -DE/DX = -0.0014 ! ! D6 D(2,1,11,12) -75.2622 -DE/DX = -0.0008 ! ! D7 D(2,1,11,13) 54.2954 -DE/DX = -0.0011 ! ! D8 D(3,1,11,8) -11.0151 -DE/DX = -0.0017 ! ! D9 D(3,1,11,12) 104.5969 -DE/DX = -0.0011 ! ! D10 D(3,1,11,13) -125.8455 -DE/DX = -0.0014 ! ! D11 D(1,3,14,5) -11.0397 -DE/DX = -0.0017 ! ! D12 D(1,3,14,15) 104.577 -DE/DX = -0.0011 ! ! D13 D(1,3,14,16) -125.8624 -DE/DX = -0.0014 ! ! D14 D(4,3,14,5) 169.0988 -DE/DX = -0.0014 ! ! D15 D(4,3,14,15) -75.2846 -DE/DX = -0.0008 ! ! D16 D(4,3,14,16) 54.276 -DE/DX = -0.0011 ! ! D17 D(6,5,8,9) -45.6624 -DE/DX = -0.0003 ! ! D18 D(6,5,8,10) 179.3508 -DE/DX = 0.0007 ! ! D19 D(6,5,8,11) 65.2074 -DE/DX = -0.003 ! ! D20 D(7,5,8,9) 89.3254 -DE/DX = -0.0013 ! ! D21 D(7,5,8,10) -45.6614 -DE/DX = -0.0003 ! ! D22 D(7,5,8,11) -159.8048 -DE/DX = -0.004 ! ! D23 D(14,5,8,9) -159.8015 -DE/DX = -0.004 ! ! D24 D(14,5,8,10) 65.2117 -DE/DX = -0.003 ! ! D25 D(14,5,8,11) -48.9317 -DE/DX = -0.0067 ! ! D26 D(6,5,14,3) -79.2636 -DE/DX = -0.0023 ! ! D27 D(6,5,14,15) 158.0922 -DE/DX = -0.0011 ! ! D28 D(6,5,14,16) 42.4762 -DE/DX = -0.001 ! ! D29 D(7,5,14,3) 164.0241 -DE/DX = -0.0017 ! ! D30 D(7,5,14,15) 41.3799 -DE/DX = -0.0006 ! ! D31 D(7,5,14,16) -74.2361 -DE/DX = -0.0004 ! ! D32 D(8,5,14,3) 42.798 -DE/DX = -0.0023 ! ! D33 D(8,5,14,15) -79.8462 -DE/DX = -0.0011 ! ! D34 D(8,5,14,16) 164.5378 -DE/DX = -0.001 ! ! D35 D(5,8,11,1) 42.7756 -DE/DX = -0.0023 ! ! D36 D(5,8,11,12) -79.8637 -DE/DX = -0.0011 ! ! D37 D(5,8,11,13) 164.5215 -DE/DX = -0.001 ! ! D38 D(9,8,11,1) 163.9999 -DE/DX = -0.0017 ! ! D39 D(9,8,11,12) 41.3606 -DE/DX = -0.0006 ! ! D40 D(9,8,11,13) -74.2542 -DE/DX = -0.0004 ! ! D41 D(10,8,11,1) -79.2857 -DE/DX = -0.0023 ! ! D42 D(10,8,11,12) 158.0749 -DE/DX = -0.0011 ! ! D43 D(10,8,11,13) 42.4601 -DE/DX = -0.001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108375 -1.369338 -0.739629 2 1 0 0.200278 -2.305178 -1.271252 3 6 0 -0.120336 -1.453738 0.558087 4 1 0 -0.204298 -2.450685 0.965404 5 6 0 0.267329 1.589531 0.789111 6 1 0 1.341387 1.584761 0.841052 7 1 0 -0.184499 2.232184 1.528627 8 6 0 -0.303284 1.675394 -0.579094 9 1 0 0.143286 2.410939 -1.229928 10 1 0 -1.377300 1.669176 -0.631716 11 6 0 0.268026 -0.178242 -1.617187 12 1 0 1.287440 0.023478 -1.908998 13 1 0 -0.395571 -0.175480 -2.467346 14 6 0 -0.289210 -0.386169 1.580865 15 1 0 -1.310097 -0.231490 1.895372 16 1 0 0.374599 -0.487095 2.424845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080216 0.000000 3 C 1.320416 2.043092 0.000000 4 H 2.043089 2.277605 1.080212 0.000000 5 C 3.334249 4.406625 3.076547 4.071468 0.000000 6 H 3.570094 4.571168 3.383664 4.323127 1.075324 7 H 4.266347 5.345562 3.812098 4.716659 1.078905 8 C 3.076626 4.071561 3.334385 4.406790 1.484910 9 H 3.812100 4.716642 4.266407 5.345623 2.183258 10 H 3.383998 4.323569 3.570460 4.571649 2.174833 11 C 1.488054 2.155948 2.551378 3.472298 2.985848 12 H 2.167384 2.647881 3.201642 4.075407 3.282216 13 H 2.159691 2.514217 3.295898 4.122731 3.762872 14 C 2.551350 3.472286 1.488052 2.155975 2.200000 15 H 3.201561 4.075405 2.167430 2.648105 2.651076 16 H 3.295925 4.122736 2.159663 2.514116 2.645658 6 7 8 9 10 6 H 0.000000 7 H 1.794504 0.000000 8 C 2.174850 2.183258 0.000000 9 H 2.531200 2.783707 1.078905 0.000000 10 H 3.093127 2.531173 1.075322 1.794506 0.000000 11 C 3.209863 3.988869 2.200000 2.620953 2.662932 12 H 3.162798 4.343070 2.651014 2.733166 3.382397 13 H 4.130493 4.670032 2.645703 2.917385 2.781382 14 C 2.662843 2.620966 2.985911 3.988913 3.209969 15 H 3.382414 2.733343 3.282204 4.343070 3.162787 16 H 2.781307 2.917238 3.762916 4.670062 4.130523 11 12 13 14 15 11 C 0.000000 12 H 1.079374 0.000000 13 H 1.078490 1.784338 0.000000 14 C 3.252888 3.851335 4.055085 0.000000 15 H 3.851153 4.613615 4.457892 1.079375 0.000000 16 H 4.055215 4.458269 4.962238 1.078486 1.784343 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447838 0.658448 -0.049748 2 1 0 -2.416186 1.135381 -0.091034 3 6 0 -1.447979 -0.658221 0.049656 4 1 0 -2.416428 -1.134968 0.090625 5 6 0 1.602293 -0.654118 -0.351544 6 1 0 1.596644 -0.600127 -1.425497 7 1 0 2.292800 -1.391796 0.026698 8 6 0 1.602516 0.653850 0.351432 9 1 0 2.293068 1.391392 -0.026992 10 1 0 1.597156 0.599835 1.425384 11 6 0 -0.316083 1.622093 -0.119192 12 1 0 -0.137489 2.025315 -1.104364 13 1 0 -0.365217 2.401112 0.625023 14 6 0 -0.316388 -1.622033 0.119415 15 1 0 -0.137857 -2.025065 1.104678 16 1 0 -0.365612 -2.401195 -0.624638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1542771 3.3067380 1.9972713 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.19035 -11.19002 -11.18580 -11.18575 -11.16571 Alpha occ. eigenvalues -- -11.16570 -1.07179 -0.99987 -0.95734 -0.86361 Alpha occ. eigenvalues -- -0.80114 -0.69632 -0.63776 -0.61151 -0.57170 Alpha occ. eigenvalues -- -0.56673 -0.56140 -0.54198 -0.51364 -0.48997 Alpha occ. eigenvalues -- -0.36588 -0.34945 -0.29310 Alpha virt. eigenvalues -- 0.14625 0.20285 0.22045 0.27467 0.31375 Alpha virt. eigenvalues -- 0.31901 0.33263 0.34732 0.35928 0.38110 Alpha virt. eigenvalues -- 0.38572 0.39476 0.40990 0.44723 0.47465 Alpha virt. eigenvalues -- 0.58407 0.67306 0.84809 0.85078 0.94863 Alpha virt. eigenvalues -- 0.96437 0.99847 1.01748 1.02514 1.04082 Alpha virt. eigenvalues -- 1.09150 1.11201 1.11247 1.13097 1.17312 Alpha virt. eigenvalues -- 1.25670 1.26493 1.28047 1.32620 1.35623 Alpha virt. eigenvalues -- 1.35661 1.36866 1.38423 1.38570 1.40982 Alpha virt. eigenvalues -- 1.41191 1.42129 1.43554 1.51711 1.68123 Alpha virt. eigenvalues -- 1.72287 1.79056 1.89824 2.09417 2.32256 Alpha virt. eigenvalues -- 2.55261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.241804 0.401161 0.566710 -0.055262 -0.003861 0.000276 2 H 0.401161 0.485644 -0.055261 -0.003467 0.000001 -0.000008 3 C 0.566710 -0.055261 5.241787 0.401165 -0.014135 0.000277 4 H -0.055262 -0.003467 0.401165 0.485633 0.000957 -0.000019 5 C -0.003861 0.000001 -0.014135 0.000957 5.262126 0.381557 6 H 0.000276 -0.000008 0.000277 -0.000019 0.381557 0.493023 7 H -0.000059 0.000001 0.000293 -0.000005 0.372212 -0.029126 8 C -0.014132 0.000956 -0.003858 0.000001 0.270528 -0.045666 9 H 0.000293 -0.000005 -0.000059 0.000001 -0.051945 -0.001645 10 H 0.000277 -0.000019 0.000275 -0.000008 -0.045668 0.002523 11 C 0.281007 -0.047759 -0.063971 0.002161 -0.019402 -0.001054 12 H -0.055296 0.000816 0.000002 -0.000053 0.000067 0.000218 13 H -0.054447 -0.000506 0.001412 -0.000043 0.000338 0.000006 14 C -0.063979 0.002161 0.281015 -0.047753 0.269759 -0.010585 15 H 0.000001 -0.000053 -0.055288 0.000818 -0.011161 0.000285 16 H 0.001413 -0.000043 -0.054449 -0.000508 -0.010797 0.000113 7 8 9 10 11 12 1 C -0.000059 -0.014132 0.000293 0.000277 0.281007 -0.055296 2 H 0.000001 0.000956 -0.000005 -0.000019 -0.047759 0.000816 3 C 0.000293 -0.003858 -0.000059 0.000275 -0.063971 0.000002 4 H -0.000005 0.000001 0.000001 -0.000008 0.002161 -0.000053 5 C 0.372212 0.270528 -0.051945 -0.045668 -0.019402 0.000067 6 H -0.029126 -0.045666 -0.001645 0.002523 -0.001054 0.000218 7 H 0.519614 -0.051946 0.000831 -0.001645 0.001430 -0.000021 8 C -0.051946 5.262128 0.372212 0.381558 0.269758 -0.011163 9 H 0.000831 0.372212 0.519611 -0.029126 -0.015208 0.000270 10 H -0.001645 0.381558 -0.029126 0.493024 -0.010582 0.000285 11 C 0.001430 0.269758 -0.015208 -0.010582 5.251844 0.380196 12 H -0.000021 -0.011163 0.000270 0.000285 0.380196 0.506410 13 H -0.000008 -0.010796 0.000062 0.000114 0.380466 -0.031816 14 C -0.015208 -0.019397 0.001430 -0.001054 -0.007727 0.000191 15 H 0.000270 0.000067 -0.000021 0.000218 0.000191 -0.000015 16 H 0.000063 0.000338 -0.000008 0.000006 0.000097 0.000014 13 14 15 16 1 C -0.054447 -0.063979 0.000001 0.001413 2 H -0.000506 0.002161 -0.000053 -0.000043 3 C 0.001412 0.281015 -0.055288 -0.054449 4 H -0.000043 -0.047753 0.000818 -0.000508 5 C 0.000338 0.269759 -0.011161 -0.010797 6 H 0.000006 -0.010585 0.000285 0.000113 7 H -0.000008 -0.015208 0.000270 0.000063 8 C -0.010796 -0.019397 0.000067 0.000338 9 H 0.000062 0.001430 -0.000021 -0.000008 10 H 0.000114 -0.001054 0.000218 0.000006 11 C 0.380466 -0.007727 0.000191 0.000097 12 H -0.031816 0.000191 -0.000015 0.000014 13 H 0.506573 0.000097 0.000014 -0.000004 14 C 0.000097 5.251837 0.380198 0.380463 15 H 0.000014 0.380198 0.506395 -0.031815 16 H -0.000004 0.380463 -0.031815 0.506585 Mulliken atomic charges: 1 1 C -0.245907 2 H 0.216380 3 C -0.245915 4 H 0.216382 5 C -0.400575 6 H 0.209824 7 H 0.203302 8 C -0.400588 9 H 0.203305 10 H 0.209821 11 C -0.401447 12 H 0.209896 13 H 0.208540 14 C -0.401448 15 H 0.209898 16 H 0.208533 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029527 3 C -0.029533 5 C 0.012551 8 C 0.012538 11 C 0.016988 14 C 0.016983 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 664.5593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3008 Y= 0.0000 Z= -0.0001 Tot= 0.3008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7147 YY= -36.7304 ZZ= -39.5872 XY= 0.0000 XZ= 0.0004 YZ= -0.4426 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9627 YY= 0.9471 ZZ= -1.9098 XY= 0.0000 XZ= 0.0004 YZ= -0.4426 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7977 YYY= 0.0007 ZZZ= 0.0007 XYY= -2.0734 XXY= -0.0003 XXZ= -0.0012 XZZ= 4.0163 YZZ= -0.0002 YYZ= -0.0002 XYZ= -0.1701 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.0813 YYYY= -370.0181 ZZZZ= -75.6835 XXXY= 0.0013 XXXZ= 0.0052 YYYX= -0.0010 YYYZ= 1.5880 ZZZX= 0.0003 ZZZY= -1.2990 XXYY= -133.5879 XXZZ= -94.3915 YYZZ= -72.5074 XXYZ= -1.0580 YYXZ= 0.0003 ZZXY= 0.0006 N-N= 2.176866878873D+02 E-N=-9.729063504963D+02 KE= 2.303781409227D+02 1|1|UNPC-CH-LAPTOP-14|FTS|RHF|3-21G|C6H10|SB807|16-Dec-2009|0||# opt=( ts,modredundant,noeigen) freq hf/3-21g geom=connectivity||Title Card R equired||0,1|C,0.1083745924,-1.3693377453,-0.7396287782|H,0.200277867, -2.3051776321,-1.2712523803|C,-0.1203364304,-1.4537382738,0.5580873293 |H,-0.2042976764,-2.450684863,0.9654035217|C,0.2673289537,1.5895306358 ,0.789110743|H,1.3413871573,1.584760775,0.8410520524|H,-0.1844988881,2 .2321840142,1.528627216|C,-0.3032844064,1.675394054,-0.5790942414|H,0. 1432859689,2.4109394728,-1.2299278795|H,-1.3773002041,1.6691758465,-0. 6317159349|C,0.2680265,-0.1782424181,-1.6171865644|H,1.2874396819,0.02 34776486,-1.9089981539|H,-0.3955713919,-0.1754799832,-2.4673458998|C,- 0.2892102303,-0.3861688789,1.5808654792|H,-1.3100974919,-0.2314898165, 1.8953719878|H,0.3745993083,-0.4870950458,2.4248453332||Version=IA32W- G09RevA.02|State=1-A|HF=-231.5539249|RMSD=2.607e-009|RMSF=2.574e-002|D ipole=-0.0004254,0.1180963,0.0075758|Quadrupole=-1.3346468,0.7156181,0 .6190287,0.0257324,-0.5304934,0.0040905|PG=C01 [X(C6H10)]||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 3 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 16:41:57 2009. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\sb807\My Documents\3.Computational Lab-Mod3\Diels-Alder\diels_alder_transition_state_guess_fourth.chk Charge = 0 Multiplicity = 1 C,0,0.1083745924,-1.3693377453,-0.7396287782 H,0,0.200277867,-2.3051776321,-1.2712523803 C,0,-0.1203364304,-1.4537382738,0.5580873293 H,0,-0.2042976764,-2.450684863,0.9654035217 C,0,0.2673289537,1.5895306358,0.789110743 H,0,1.3413871573,1.584760775,0.8410520524 H,0,-0.1844988881,2.2321840142,1.528627216 C,0,-0.3032844064,1.675394054,-0.5790942414 H,0,0.1432859689,2.4109394728,-1.2299278795 H,0,-1.3773002041,1.6691758465,-0.6317159349 C,0,0.2680265,-0.1782424181,-1.6171865644 H,0,1.2874396819,0.0234776486,-1.9089981539 H,0,-0.3955713919,-0.1754799832,-2.4673458998 C,0,-0.2892102303,-0.3861688789,1.5808654792 H,0,-1.3100974919,-0.2314898165,1.8953719878 H,0,0.3745993083,-0.4870950458,2.4248453332 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0802 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3204 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.4881 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0802 calculate D2E/DX2 analytically ! ! R5 R(3,14) 1.4881 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0753 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0789 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.4849 calculate D2E/DX2 analytically ! ! R9 R(5,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R10 R(8,9) 1.0789 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0753 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.2 frozen, calculate D2E/DX2 analyt! ! R13 R(11,12) 1.0794 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0785 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0794 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0785 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.2983 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 113.2094 calculate D2E/DX2 analytically ! ! A3 A(3,1,11) 130.4922 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 116.2982 calculate D2E/DX2 analytically ! ! A5 A(1,3,14) 130.4896 calculate D2E/DX2 analytically ! ! A6 A(4,3,14) 113.212 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 112.8192 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 115.3778 calculate D2E/DX2 analytically ! ! A9 A(6,5,14) 103.3741 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 115.8611 calculate D2E/DX2 analytically ! ! A11 A(7,5,14) 100.504 calculate D2E/DX2 analytically ! ! A12 A(8,5,14) 106.6378 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 115.8611 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 115.3764 calculate D2E/DX2 analytically ! ! A15 A(5,8,11) 106.6344 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 112.8196 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 100.5031 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 103.38 calculate D2E/DX2 analytically ! ! A19 A(1,11,8) 111.6099 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 114.2272 calculate D2E/DX2 analytically ! ! A21 A(1,11,13) 113.6354 calculate D2E/DX2 analytically ! ! A22 A(8,11,12) 102.437 calculate D2E/DX2 analytically ! ! A23 A(8,11,13) 102.1233 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 111.5632 calculate D2E/DX2 analytically ! ! A25 A(3,14,5) 111.6054 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 114.2312 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 113.6336 calculate D2E/DX2 analytically ! ! A28 A(5,14,15) 102.441 calculate D2E/DX2 analytically ! ! A29 A(5,14,16) 102.1206 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 111.5639 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.6051 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,14) 179.5368 calculate D2E/DX2 analytically ! ! D3 D(11,1,3,4) 179.5394 calculate D2E/DX2 analytically ! ! D4 D(11,1,3,14) -0.3187 calculate D2E/DX2 analytically ! ! D5 D(2,1,11,8) 169.1259 calculate D2E/DX2 analytically ! ! D6 D(2,1,11,12) -75.2622 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,13) 54.2954 calculate D2E/DX2 analytically ! ! D8 D(3,1,11,8) -11.0151 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) 104.5969 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) -125.8455 calculate D2E/DX2 analytically ! ! D11 D(1,3,14,5) -11.0397 calculate D2E/DX2 analytically ! ! D12 D(1,3,14,15) 104.577 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,16) -125.8624 calculate D2E/DX2 analytically ! ! D14 D(4,3,14,5) 169.0988 calculate D2E/DX2 analytically ! ! D15 D(4,3,14,15) -75.2846 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,16) 54.276 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) -45.6624 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) 179.3508 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,11) 65.2074 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) 89.3254 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) -45.6614 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,11) -159.8048 calculate D2E/DX2 analytically ! ! D23 D(14,5,8,9) -159.8015 calculate D2E/DX2 analytically ! ! D24 D(14,5,8,10) 65.2117 calculate D2E/DX2 analytically ! ! D25 D(14,5,8,11) -48.9317 calculate D2E/DX2 analytically ! ! D26 D(6,5,14,3) -79.2636 calculate D2E/DX2 analytically ! ! D27 D(6,5,14,15) 158.0922 calculate D2E/DX2 analytically ! ! D28 D(6,5,14,16) 42.4762 calculate D2E/DX2 analytically ! ! D29 D(7,5,14,3) 164.0241 calculate D2E/DX2 analytically ! ! D30 D(7,5,14,15) 41.3799 calculate D2E/DX2 analytically ! ! D31 D(7,5,14,16) -74.2361 calculate D2E/DX2 analytically ! ! D32 D(8,5,14,3) 42.798 calculate D2E/DX2 analytically ! ! D33 D(8,5,14,15) -79.8462 calculate D2E/DX2 analytically ! ! D34 D(8,5,14,16) 164.5378 calculate D2E/DX2 analytically ! ! D35 D(5,8,11,1) 42.7756 calculate D2E/DX2 analytically ! ! D36 D(5,8,11,12) -79.8637 calculate D2E/DX2 analytically ! ! D37 D(5,8,11,13) 164.5215 calculate D2E/DX2 analytically ! ! D38 D(9,8,11,1) 163.9999 calculate D2E/DX2 analytically ! ! D39 D(9,8,11,12) 41.3606 calculate D2E/DX2 analytically ! ! D40 D(9,8,11,13) -74.2542 calculate D2E/DX2 analytically ! ! D41 D(10,8,11,1) -79.2857 calculate D2E/DX2 analytically ! ! D42 D(10,8,11,12) 158.0749 calculate D2E/DX2 analytically ! ! D43 D(10,8,11,13) 42.4601 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108375 -1.369338 -0.739629 2 1 0 0.200278 -2.305178 -1.271252 3 6 0 -0.120336 -1.453738 0.558087 4 1 0 -0.204298 -2.450685 0.965404 5 6 0 0.267329 1.589531 0.789111 6 1 0 1.341387 1.584761 0.841052 7 1 0 -0.184499 2.232184 1.528627 8 6 0 -0.303284 1.675394 -0.579094 9 1 0 0.143286 2.410939 -1.229928 10 1 0 -1.377300 1.669176 -0.631716 11 6 0 0.268026 -0.178242 -1.617187 12 1 0 1.287440 0.023478 -1.908998 13 1 0 -0.395571 -0.175480 -2.467346 14 6 0 -0.289210 -0.386169 1.580865 15 1 0 -1.310097 -0.231490 1.895372 16 1 0 0.374599 -0.487095 2.424845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080216 0.000000 3 C 1.320416 2.043092 0.000000 4 H 2.043089 2.277605 1.080212 0.000000 5 C 3.334249 4.406625 3.076547 4.071468 0.000000 6 H 3.570094 4.571168 3.383664 4.323127 1.075324 7 H 4.266347 5.345562 3.812098 4.716659 1.078905 8 C 3.076626 4.071561 3.334385 4.406790 1.484910 9 H 3.812100 4.716642 4.266407 5.345623 2.183258 10 H 3.383998 4.323569 3.570460 4.571649 2.174833 11 C 1.488054 2.155948 2.551378 3.472298 2.985848 12 H 2.167384 2.647881 3.201642 4.075407 3.282216 13 H 2.159691 2.514217 3.295898 4.122731 3.762872 14 C 2.551350 3.472286 1.488052 2.155975 2.200000 15 H 3.201561 4.075405 2.167430 2.648105 2.651076 16 H 3.295925 4.122736 2.159663 2.514116 2.645658 6 7 8 9 10 6 H 0.000000 7 H 1.794504 0.000000 8 C 2.174850 2.183258 0.000000 9 H 2.531200 2.783707 1.078905 0.000000 10 H 3.093127 2.531173 1.075322 1.794506 0.000000 11 C 3.209863 3.988869 2.200000 2.620953 2.662932 12 H 3.162798 4.343070 2.651014 2.733166 3.382397 13 H 4.130493 4.670032 2.645703 2.917385 2.781382 14 C 2.662843 2.620966 2.985911 3.988913 3.209969 15 H 3.382414 2.733343 3.282204 4.343070 3.162787 16 H 2.781307 2.917238 3.762916 4.670062 4.130523 11 12 13 14 15 11 C 0.000000 12 H 1.079374 0.000000 13 H 1.078490 1.784338 0.000000 14 C 3.252888 3.851335 4.055085 0.000000 15 H 3.851153 4.613615 4.457892 1.079375 0.000000 16 H 4.055215 4.458269 4.962238 1.078486 1.784343 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447838 0.658448 -0.049748 2 1 0 -2.416186 1.135381 -0.091034 3 6 0 -1.447979 -0.658221 0.049656 4 1 0 -2.416428 -1.134968 0.090625 5 6 0 1.602293 -0.654118 -0.351544 6 1 0 1.596644 -0.600127 -1.425497 7 1 0 2.292800 -1.391796 0.026698 8 6 0 1.602516 0.653850 0.351432 9 1 0 2.293068 1.391392 -0.026992 10 1 0 1.597156 0.599835 1.425384 11 6 0 -0.316083 1.622093 -0.119192 12 1 0 -0.137489 2.025315 -1.104364 13 1 0 -0.365217 2.401112 0.625023 14 6 0 -0.316388 -1.622033 0.119415 15 1 0 -0.137857 -2.025065 1.104678 16 1 0 -0.365612 -2.401195 -0.624638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1542771 3.3067380 1.9972713 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6866878873 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: C:\Documents and Settings\sb807\My Documents\3.Computational Lab-Mod3\Diels-Alder\diels_alder_transition_state_gue ss_fourth.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.553924879 A.U. after 1 cycles Convg = 0.8415D-09 -V/T = 2.0051 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.93D+01 3.30D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.42D+00 4.13D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 3.65D-01 2.23D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 1.35D-02 3.87D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.15D-04 5.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.03D-05 1.38D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.18D-07 1.90D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 6.71D-09 1.88D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-10 5.03D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.94D-11 1.38D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 7.65D-13 1.80D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 1.19D-14 3.76D-08. Inverted reduced A of dimension 32 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.75D-02 5.59D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-03 2.63D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.65D-05 1.11D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.16D-07 8.54D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-09 6.47D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.05D-11 5.62D-07. 25 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.74D-14 2.46D-08. Inverted reduced A of dimension 295 with in-core refinement. Isotropic polarizability for W= 0.000000 70.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.19035 -11.19002 -11.18580 -11.18575 -11.16571 Alpha occ. eigenvalues -- -11.16570 -1.07179 -0.99987 -0.95734 -0.86361 Alpha occ. eigenvalues -- -0.80114 -0.69632 -0.63776 -0.61151 -0.57170 Alpha occ. eigenvalues -- -0.56673 -0.56140 -0.54198 -0.51364 -0.48997 Alpha occ. eigenvalues -- -0.36588 -0.34945 -0.29310 Alpha virt. eigenvalues -- 0.14625 0.20285 0.22045 0.27467 0.31375 Alpha virt. eigenvalues -- 0.31901 0.33263 0.34732 0.35928 0.38110 Alpha virt. eigenvalues -- 0.38572 0.39476 0.40990 0.44723 0.47465 Alpha virt. eigenvalues -- 0.58407 0.67306 0.84809 0.85078 0.94863 Alpha virt. eigenvalues -- 0.96437 0.99847 1.01748 1.02514 1.04082 Alpha virt. eigenvalues -- 1.09150 1.11201 1.11247 1.13097 1.17312 Alpha virt. eigenvalues -- 1.25670 1.26493 1.28047 1.32620 1.35623 Alpha virt. eigenvalues -- 1.35661 1.36866 1.38423 1.38570 1.40982 Alpha virt. eigenvalues -- 1.41191 1.42129 1.43554 1.51711 1.68123 Alpha virt. eigenvalues -- 1.72287 1.79056 1.89824 2.09417 2.32256 Alpha virt. eigenvalues -- 2.55261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.241804 0.401161 0.566710 -0.055262 -0.003861 0.000276 2 H 0.401161 0.485644 -0.055261 -0.003467 0.000001 -0.000008 3 C 0.566710 -0.055261 5.241787 0.401165 -0.014135 0.000277 4 H -0.055262 -0.003467 0.401165 0.485633 0.000957 -0.000019 5 C -0.003861 0.000001 -0.014135 0.000957 5.262126 0.381557 6 H 0.000276 -0.000008 0.000277 -0.000019 0.381557 0.493023 7 H -0.000059 0.000001 0.000293 -0.000005 0.372212 -0.029126 8 C -0.014132 0.000956 -0.003858 0.000001 0.270528 -0.045666 9 H 0.000293 -0.000005 -0.000059 0.000001 -0.051945 -0.001645 10 H 0.000277 -0.000019 0.000275 -0.000008 -0.045668 0.002523 11 C 0.281007 -0.047759 -0.063971 0.002161 -0.019402 -0.001054 12 H -0.055296 0.000816 0.000002 -0.000053 0.000067 0.000218 13 H -0.054447 -0.000506 0.001412 -0.000043 0.000338 0.000006 14 C -0.063979 0.002161 0.281015 -0.047753 0.269759 -0.010585 15 H 0.000001 -0.000053 -0.055288 0.000818 -0.011161 0.000285 16 H 0.001413 -0.000043 -0.054449 -0.000508 -0.010797 0.000113 7 8 9 10 11 12 1 C -0.000059 -0.014132 0.000293 0.000277 0.281007 -0.055296 2 H 0.000001 0.000956 -0.000005 -0.000019 -0.047759 0.000816 3 C 0.000293 -0.003858 -0.000059 0.000275 -0.063971 0.000002 4 H -0.000005 0.000001 0.000001 -0.000008 0.002161 -0.000053 5 C 0.372212 0.270528 -0.051945 -0.045668 -0.019402 0.000067 6 H -0.029126 -0.045666 -0.001645 0.002523 -0.001054 0.000218 7 H 0.519614 -0.051946 0.000831 -0.001645 0.001430 -0.000021 8 C -0.051946 5.262128 0.372212 0.381558 0.269758 -0.011163 9 H 0.000831 0.372212 0.519611 -0.029126 -0.015208 0.000270 10 H -0.001645 0.381558 -0.029126 0.493024 -0.010582 0.000285 11 C 0.001430 0.269758 -0.015208 -0.010582 5.251844 0.380196 12 H -0.000021 -0.011163 0.000270 0.000285 0.380196 0.506410 13 H -0.000008 -0.010796 0.000062 0.000114 0.380466 -0.031816 14 C -0.015208 -0.019397 0.001430 -0.001054 -0.007727 0.000191 15 H 0.000270 0.000067 -0.000021 0.000218 0.000191 -0.000015 16 H 0.000063 0.000338 -0.000008 0.000006 0.000097 0.000014 13 14 15 16 1 C -0.054447 -0.063979 0.000001 0.001413 2 H -0.000506 0.002161 -0.000053 -0.000043 3 C 0.001412 0.281015 -0.055288 -0.054449 4 H -0.000043 -0.047753 0.000818 -0.000508 5 C 0.000338 0.269759 -0.011161 -0.010797 6 H 0.000006 -0.010585 0.000285 0.000113 7 H -0.000008 -0.015208 0.000270 0.000063 8 C -0.010796 -0.019397 0.000067 0.000338 9 H 0.000062 0.001430 -0.000021 -0.000008 10 H 0.000114 -0.001054 0.000218 0.000006 11 C 0.380466 -0.007727 0.000191 0.000097 12 H -0.031816 0.000191 -0.000015 0.000014 13 H 0.506573 0.000097 0.000014 -0.000004 14 C 0.000097 5.251837 0.380198 0.380463 15 H 0.000014 0.380198 0.506395 -0.031815 16 H -0.000004 0.380463 -0.031815 0.506585 Mulliken atomic charges: 1 1 C -0.245907 2 H 0.216380 3 C -0.245915 4 H 0.216382 5 C -0.400575 6 H 0.209824 7 H 0.203302 8 C -0.400588 9 H 0.203305 10 H 0.209821 11 C -0.401447 12 H 0.209896 13 H 0.208540 14 C -0.401448 15 H 0.209898 16 H 0.208533 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029527 3 C -0.029533 5 C 0.012551 8 C 0.012538 11 C 0.016988 14 C 0.016983 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.082548 2 H -0.004969 3 C -0.082530 4 H -0.004961 5 C 0.143982 6 H -0.048778 7 H -0.066291 8 C 0.143973 9 H -0.066287 10 H -0.048783 11 C 0.173821 12 H -0.057963 13 H -0.057255 14 C 0.173806 15 H -0.057952 16 H -0.057264 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.087516 2 H 0.000000 3 C -0.087491 4 H 0.000000 5 C 0.028913 6 H 0.000000 7 H 0.000000 8 C 0.028902 9 H 0.000000 10 H 0.000000 11 C 0.058603 12 H 0.000000 13 H 0.000000 14 C 0.058589 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 664.5593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3008 Y= 0.0000 Z= -0.0001 Tot= 0.3008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7147 YY= -36.7304 ZZ= -39.5872 XY= 0.0000 XZ= 0.0004 YZ= -0.4426 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9627 YY= 0.9470 ZZ= -1.9098 XY= 0.0000 XZ= 0.0004 YZ= -0.4426 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7977 YYY= 0.0007 ZZZ= 0.0007 XYY= -2.0734 XXY= -0.0003 XXZ= -0.0012 XZZ= 4.0163 YZZ= -0.0002 YYZ= -0.0002 XYZ= -0.1701 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.0813 YYYY= -370.0181 ZZZZ= -75.6835 XXXY= 0.0013 XXXZ= 0.0052 YYYX= -0.0010 YYYZ= 1.5880 ZZZX= 0.0003 ZZZY= -1.2990 XXYY= -133.5879 XXZZ= -94.3915 YYZZ= -72.5074 XXYZ= -1.0580 YYXZ= 0.0003 ZZXY= 0.0006 N-N= 2.176866878873D+02 E-N=-9.729063504671D+02 KE= 2.303781409141D+02 Exact polarizability: 87.772 -0.001 79.457 -0.001 -4.939 43.215 Approx polarizability: 72.623 0.000 69.781 0.000 -4.671 39.251 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -226.6873 -139.5978 -102.7941 -0.0004 0.0000 0.0002 Low frequencies --- 80.8885 137.1510 207.8840 ****** 3 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.7276104 8.7000280 4.2821181 Diagonal vibrational hyperpolarizability: 38.0037856 -0.4203453 -0.0027391 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -226.6873 -93.9911 -63.2764 Red. masses -- 6.1461 4.9637 1.7094 Frc consts -- 0.1861 0.0258 0.0040 IR Inten -- 0.1268 1.5601 0.4392 Raman Activ -- 112.2895 64.0109 0.1287 Depolar (P) -- 0.1389 0.7500 0.7498 Depolar (U) -- 0.2440 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 -0.02 0.11 -0.03 0.03 -0.01 0.01 0.09 2 1 -0.16 -0.06 -0.03 0.19 0.13 0.00 -0.01 0.02 0.36 3 6 -0.12 0.00 0.02 -0.11 -0.03 0.03 0.01 0.01 0.09 4 1 -0.16 0.06 0.03 -0.19 0.13 0.00 0.01 0.02 0.36 5 6 0.37 0.07 -0.05 0.19 0.18 -0.06 0.02 0.00 0.06 6 1 0.35 0.07 -0.04 0.19 0.10 -0.06 0.12 0.00 0.06 7 1 0.13 -0.12 0.00 0.19 0.25 0.07 -0.02 -0.01 0.12 8 6 0.37 -0.07 0.05 -0.19 0.18 -0.06 -0.02 0.00 0.06 9 1 0.13 0.12 0.00 -0.19 0.25 0.07 0.02 -0.01 0.12 10 1 0.35 -0.07 0.04 -0.19 0.10 -0.06 -0.12 0.00 0.06 11 6 -0.25 0.11 -0.04 0.25 -0.17 0.03 -0.01 -0.01 -0.14 12 1 -0.18 0.09 -0.03 0.17 -0.15 0.02 0.06 -0.29 -0.24 13 1 -0.18 0.05 0.02 0.22 -0.11 -0.02 -0.02 0.19 -0.35 14 6 -0.25 -0.11 0.04 -0.25 -0.17 0.03 0.01 -0.01 -0.14 15 1 -0.18 -0.09 0.03 -0.17 -0.15 0.02 -0.06 -0.29 -0.24 16 1 -0.18 -0.05 -0.02 -0.22 -0.11 -0.02 0.02 0.19 -0.35 4 5 6 A A A Frequencies -- 248.2905 393.6050 408.9445 Red. masses -- 1.8211 2.4213 2.2394 Frc consts -- 0.0661 0.2210 0.2207 IR Inten -- 0.0259 2.7738 0.2252 Raman Activ -- 3.9303 2.6100 9.2712 Depolar (P) -- 0.4616 0.7500 0.6173 Depolar (U) -- 0.6316 0.8571 0.7634 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 -0.05 0.07 0.02 -0.07 0.01 0.20 2 1 0.00 0.00 0.07 -0.08 0.01 0.02 -0.05 0.08 0.34 3 6 0.01 0.00 -0.04 0.05 0.07 0.02 -0.07 -0.01 -0.20 4 1 0.00 0.00 -0.07 0.08 0.01 0.02 -0.05 -0.08 -0.34 5 6 0.01 -0.08 0.15 0.20 -0.10 -0.05 0.04 -0.01 0.01 6 1 0.20 -0.33 0.14 0.46 -0.22 -0.06 0.09 -0.03 0.01 7 1 -0.07 -0.01 0.43 0.13 -0.01 0.24 0.00 -0.02 0.06 8 6 0.01 0.08 -0.15 -0.20 -0.10 -0.05 0.04 0.01 -0.01 9 1 -0.07 0.01 -0.43 -0.13 -0.01 0.24 0.01 0.02 -0.06 10 1 0.20 0.33 -0.14 -0.46 -0.22 -0.06 0.09 0.03 -0.01 11 6 -0.02 0.03 0.07 -0.06 0.04 0.00 0.02 -0.10 0.00 12 1 -0.12 0.18 0.11 -0.16 0.19 0.04 -0.01 -0.43 -0.15 13 1 0.02 -0.08 0.19 0.09 -0.07 0.13 0.12 0.15 -0.26 14 6 -0.02 -0.03 -0.07 0.06 0.04 0.00 0.02 0.10 0.00 15 1 -0.12 -0.18 -0.11 0.16 0.19 0.04 -0.01 0.42 0.15 16 1 0.02 0.08 -0.19 -0.09 -0.07 0.13 0.12 -0.15 0.26 7 8 9 A A A Frequencies -- 477.7329 657.3275 727.6882 Red. masses -- 3.6479 1.3781 1.1989 Frc consts -- 0.4905 0.3508 0.3740 IR Inten -- 0.3209 24.4129 23.9841 Raman Activ -- 11.1206 0.2504 13.2951 Depolar (P) -- 0.1617 0.7500 0.7500 Depolar (U) -- 0.2783 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.02 0.15 0.06 -0.06 0.00 -0.03 0.02 -0.07 2 1 0.08 -0.12 0.28 0.08 0.00 0.28 -0.04 0.05 0.56 3 6 0.16 -0.02 -0.15 -0.06 -0.06 0.00 0.03 0.02 -0.07 4 1 0.08 0.12 -0.28 -0.08 0.00 0.28 0.04 0.05 0.56 5 6 -0.06 -0.01 -0.01 -0.06 0.03 0.00 0.03 -0.01 0.02 6 1 -0.21 0.01 -0.01 0.24 -0.01 0.00 -0.17 0.05 0.02 7 1 0.07 0.06 -0.11 -0.27 -0.07 0.20 0.17 0.04 -0.15 8 6 -0.06 0.01 0.01 0.06 0.03 0.00 -0.03 -0.01 0.02 9 1 0.07 -0.06 0.11 0.27 -0.07 0.20 -0.17 0.04 -0.15 10 1 -0.21 -0.01 0.01 -0.24 -0.01 0.00 0.17 0.05 0.02 11 6 -0.07 0.25 -0.06 0.03 0.03 -0.06 -0.01 -0.02 0.01 12 1 -0.19 0.07 -0.15 -0.18 0.34 0.03 0.21 0.09 0.10 13 1 -0.06 0.35 -0.17 0.03 -0.20 0.18 -0.08 -0.12 0.10 14 6 -0.07 -0.25 0.06 -0.03 0.03 -0.06 0.01 -0.02 0.01 15 1 -0.19 -0.07 0.15 0.18 0.34 0.03 -0.21 0.09 0.10 16 1 -0.06 -0.35 0.17 -0.03 -0.20 0.18 0.08 -0.12 0.10 10 11 12 A A A Frequencies -- 742.8116 816.2486 883.2022 Red. masses -- 1.1974 1.5803 2.0533 Frc consts -- 0.3893 0.6203 0.9437 IR Inten -- 1.0001 4.0924 0.1776 Raman Activ -- 8.0909 14.6249 10.3660 Depolar (P) -- 0.7195 0.7500 0.7353 Depolar (U) -- 0.8369 0.8571 0.8475 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 -0.07 0.06 0.04 0.12 -0.02 0.04 2 1 0.01 -0.04 -0.08 -0.08 0.01 -0.14 0.08 -0.10 0.07 3 6 0.03 0.00 0.03 0.07 0.06 0.04 0.12 0.02 -0.04 4 1 0.01 0.04 0.08 0.08 0.01 -0.14 0.09 0.10 -0.07 5 6 -0.03 0.01 -0.03 -0.01 0.00 0.06 -0.02 0.09 -0.02 6 1 0.34 0.01 -0.03 -0.10 0.26 0.07 0.17 0.09 -0.02 7 1 -0.25 -0.07 0.21 0.10 -0.01 -0.18 -0.40 -0.17 0.14 8 6 -0.03 -0.01 0.03 0.01 0.00 0.06 -0.02 -0.09 0.02 9 1 -0.25 0.07 -0.21 -0.10 -0.01 -0.18 -0.40 0.17 -0.14 10 1 0.34 -0.01 0.03 0.10 0.26 0.07 0.17 -0.09 0.02 11 6 -0.02 0.03 0.06 0.00 -0.08 -0.09 -0.08 -0.10 -0.07 12 1 0.27 -0.26 -0.01 -0.24 0.17 -0.03 -0.26 0.09 -0.02 13 1 -0.20 0.22 -0.16 0.38 -0.27 0.14 0.12 -0.28 0.13 14 6 -0.02 -0.03 -0.06 0.00 -0.08 -0.09 -0.08 0.10 0.07 15 1 0.27 0.26 0.01 0.24 0.17 -0.03 -0.26 -0.09 0.02 16 1 -0.20 -0.22 0.16 -0.38 -0.27 0.14 0.12 0.28 -0.13 13 14 15 A A A Frequencies -- 896.5224 954.2089 1064.1492 Red. masses -- 2.1987 1.9893 2.0215 Frc consts -- 1.0412 1.0672 1.3487 IR Inten -- 8.4041 5.7836 0.4617 Raman Activ -- 5.0532 26.8101 1.6296 Depolar (P) -- 0.7500 0.5054 0.7500 Depolar (U) -- 0.8571 0.6715 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.07 0.03 -0.10 0.05 0.02 0.09 0.11 -0.01 2 1 0.19 0.02 -0.08 -0.10 0.08 0.04 0.20 0.35 0.00 3 6 -0.15 -0.07 0.03 -0.10 -0.05 -0.02 -0.09 0.11 -0.01 4 1 -0.19 0.02 -0.08 -0.10 -0.08 -0.04 -0.20 0.35 0.00 5 6 0.08 -0.07 0.05 -0.03 0.07 -0.02 -0.03 0.00 0.00 6 1 -0.24 0.20 0.06 0.23 0.09 -0.02 0.07 0.00 0.00 7 1 0.35 -0.01 -0.32 -0.27 -0.06 0.15 0.02 0.05 0.03 8 6 -0.08 -0.07 0.05 -0.03 -0.07 0.02 0.03 0.00 0.00 9 1 -0.35 -0.01 -0.32 -0.27 0.06 -0.15 -0.02 0.05 0.03 10 1 0.24 0.20 0.06 0.23 -0.10 0.02 -0.07 0.00 0.00 11 6 0.00 0.10 -0.05 0.09 0.11 -0.06 -0.09 -0.13 0.02 12 1 -0.18 0.17 -0.06 0.14 0.20 -0.02 -0.35 -0.05 0.00 13 1 -0.11 0.06 -0.01 0.45 -0.03 0.10 -0.38 -0.07 -0.06 14 6 0.00 0.10 -0.05 0.09 -0.11 0.06 0.09 -0.13 0.02 15 1 0.18 0.17 -0.06 0.14 -0.20 0.02 0.35 -0.06 0.00 16 1 0.11 0.06 -0.01 0.45 0.03 -0.10 0.38 -0.07 -0.06 16 17 18 A A A Frequencies -- 1083.9881 1087.4281 1127.8737 Red. masses -- 1.2699 1.0665 1.5961 Frc consts -- 0.8791 0.7431 1.1963 IR Inten -- 0.0159 3.6659 0.0386 Raman Activ -- 11.4907 17.5105 16.0448 Depolar (P) -- 0.2659 0.7500 0.3597 Depolar (U) -- 0.4201 0.8571 0.5291 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.01 0.01 2 1 0.01 0.01 0.00 -0.02 -0.02 0.03 -0.03 -0.12 -0.33 3 6 0.00 0.01 0.00 0.01 0.00 -0.01 0.02 -0.01 -0.01 4 1 0.01 -0.01 0.00 0.02 -0.02 0.03 -0.03 0.12 0.33 5 6 -0.04 0.09 0.04 0.00 -0.02 -0.01 0.02 0.10 0.10 6 1 0.28 0.19 0.04 0.37 0.50 0.00 -0.35 0.00 0.11 7 1 0.34 0.48 0.12 -0.10 -0.21 -0.20 -0.04 0.00 0.00 8 6 -0.04 -0.09 -0.04 0.00 -0.02 -0.01 0.02 -0.10 -0.10 9 1 0.34 -0.48 -0.12 0.10 -0.21 -0.20 -0.04 0.00 0.00 10 1 0.28 -0.19 -0.04 -0.37 0.50 0.00 -0.35 0.00 -0.11 11 6 -0.01 -0.01 -0.01 0.01 0.00 0.04 -0.05 0.01 0.05 12 1 -0.08 0.02 -0.01 0.02 -0.07 0.01 0.19 -0.25 -0.01 13 1 -0.07 -0.01 -0.01 -0.07 0.08 -0.04 0.33 0.06 0.01 14 6 -0.01 0.01 0.01 -0.01 0.00 0.04 -0.05 -0.01 -0.05 15 1 -0.08 -0.02 0.01 -0.02 -0.07 0.01 0.19 0.25 0.01 16 1 -0.07 0.01 0.01 0.07 0.08 -0.04 0.33 -0.06 -0.01 19 20 21 A A A Frequencies -- 1140.2384 1194.6638 1215.0095 Red. masses -- 1.1685 1.4984 1.2875 Frc consts -- 0.8951 1.2600 1.1198 IR Inten -- 0.4843 42.0504 0.4417 Raman Activ -- 11.7804 0.6648 29.2440 Depolar (P) -- 0.6122 0.7500 0.7500 Depolar (U) -- 0.7595 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.06 -0.06 0.00 -0.02 -0.05 0.00 -0.01 2 1 -0.02 -0.02 0.58 -0.12 -0.12 0.07 -0.05 0.01 0.05 3 6 0.01 0.01 0.06 0.06 0.00 -0.02 0.05 0.00 -0.01 4 1 -0.02 0.02 -0.58 0.12 -0.12 0.07 0.05 0.01 0.05 5 6 0.01 0.03 0.04 -0.06 -0.03 0.00 0.08 0.02 0.01 6 1 -0.12 -0.01 0.04 0.12 -0.03 0.00 -0.32 -0.04 0.02 7 1 0.00 0.01 0.00 0.30 0.29 0.03 -0.33 -0.35 -0.01 8 6 0.01 -0.03 -0.04 0.06 -0.03 0.00 -0.08 0.02 0.01 9 1 0.00 -0.01 0.00 -0.30 0.29 0.03 0.33 -0.35 -0.01 10 1 -0.12 0.01 -0.04 -0.12 -0.03 0.00 0.32 -0.04 0.02 11 6 -0.03 0.00 -0.02 0.11 0.00 0.02 0.05 -0.01 0.01 12 1 0.36 -0.02 0.06 -0.39 0.12 -0.05 -0.30 0.07 -0.03 13 1 -0.02 -0.08 0.06 -0.21 0.15 -0.13 -0.17 0.09 -0.10 14 6 -0.03 0.00 0.02 -0.11 0.00 0.02 -0.05 -0.01 0.01 15 1 0.36 0.02 -0.06 0.39 0.12 -0.05 0.30 0.07 -0.03 16 1 -0.02 0.08 -0.06 0.21 0.15 -0.13 0.17 0.09 -0.10 22 23 24 A A A Frequencies -- 1217.0329 1248.5787 1259.5803 Red. masses -- 1.5611 1.2704 1.3693 Frc consts -- 1.3623 1.1668 1.2800 IR Inten -- 25.5522 14.5479 0.4128 Raman Activ -- 41.0321 6.6964 4.5253 Depolar (P) -- 0.7269 0.7500 0.6016 Depolar (U) -- 0.8419 0.8571 0.7512 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.04 0.03 -0.02 -0.07 -0.01 0.01 0.11 2 1 -0.04 -0.15 -0.13 0.04 0.03 0.20 0.02 0.04 -0.22 3 6 0.02 0.00 -0.04 -0.03 -0.02 -0.07 -0.01 -0.01 -0.11 4 1 -0.04 0.15 0.13 -0.04 0.03 0.20 0.02 -0.04 0.22 5 6 -0.03 -0.11 -0.05 0.00 0.00 0.01 0.01 0.03 0.02 6 1 0.23 -0.01 -0.06 -0.01 -0.02 0.01 -0.10 -0.04 0.02 7 1 0.23 0.10 -0.08 0.01 0.02 0.01 -0.04 0.00 0.03 8 6 -0.03 0.11 0.05 0.00 0.00 0.01 0.01 -0.03 -0.02 9 1 0.23 -0.10 0.08 -0.01 0.02 0.01 -0.04 0.00 -0.03 10 1 0.23 0.01 0.06 0.01 -0.02 0.01 -0.10 0.04 -0.02 11 6 -0.08 -0.01 -0.03 -0.03 0.02 0.06 0.02 -0.01 -0.06 12 1 0.36 -0.08 0.04 -0.32 -0.25 -0.10 0.39 0.20 0.10 13 1 0.34 -0.18 0.16 0.50 0.14 -0.05 -0.44 -0.14 0.07 14 6 -0.08 0.01 0.03 0.03 0.02 0.06 0.02 0.01 0.06 15 1 0.36 0.08 -0.04 0.32 -0.25 -0.10 0.39 -0.20 -0.10 16 1 0.34 0.18 -0.15 -0.50 0.14 -0.05 -0.44 0.14 -0.07 25 26 27 A A A Frequencies -- 1353.3818 1436.4470 1576.2352 Red. masses -- 1.3153 1.0865 1.3789 Frc consts -- 1.4194 1.3208 2.0184 IR Inten -- 15.1213 15.7598 5.3004 Raman Activ -- 11.0441 8.4344 3.6689 Depolar (P) -- 0.4775 0.3746 0.7500 Depolar (U) -- 0.6464 0.5451 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.03 -0.01 -0.10 -0.08 0.01 2 1 0.02 0.03 0.00 0.30 0.62 -0.03 0.26 0.63 -0.04 3 6 0.00 0.00 0.00 0.01 -0.03 0.01 0.10 -0.08 0.01 4 1 0.02 -0.03 0.00 0.30 -0.62 0.04 -0.26 0.63 -0.04 5 6 -0.01 -0.04 0.11 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.19 0.52 0.13 0.00 -0.03 -0.01 0.05 -0.03 0.00 7 1 -0.03 -0.26 -0.29 0.01 0.01 0.00 0.05 0.02 -0.04 8 6 -0.01 0.04 -0.11 0.00 0.00 0.00 0.01 0.00 0.00 9 1 -0.03 0.26 0.29 0.01 -0.01 0.00 -0.05 0.02 -0.04 10 1 0.19 -0.52 -0.13 0.00 0.03 0.01 -0.05 -0.03 0.00 11 6 0.00 0.01 0.00 -0.04 0.01 0.00 0.01 0.03 0.00 12 1 0.02 0.01 0.00 0.04 -0.08 -0.02 0.02 0.03 0.00 13 1 -0.06 0.01 -0.01 0.06 -0.04 0.05 0.03 0.04 -0.01 14 6 0.00 -0.01 0.00 -0.04 -0.01 0.00 -0.01 0.03 0.00 15 1 0.02 -0.01 0.00 0.04 0.08 0.02 -0.02 0.03 0.00 16 1 -0.06 -0.01 0.01 0.06 0.04 -0.05 -0.03 0.04 -0.01 28 29 30 A A A Frequencies -- 1624.8790 1626.9884 1629.5068 Red. masses -- 1.1462 1.1084 1.1018 Frc consts -- 1.7830 1.7287 1.7237 IR Inten -- 2.1078 0.0202 2.6446 Raman Activ -- 47.4558 7.6816 20.7360 Depolar (P) -- 0.6735 0.7500 0.7500 Depolar (U) -- 0.8049 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 2 1 0.02 0.03 0.00 -0.02 0.00 0.00 0.02 0.05 0.00 3 6 0.01 -0.03 0.00 0.01 0.01 0.00 0.01 0.00 0.00 4 1 0.02 -0.03 0.00 0.02 0.00 0.00 -0.02 0.05 0.00 5 6 0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.05 -0.04 6 1 -0.05 0.09 0.00 0.07 -0.11 0.00 -0.25 0.40 0.00 7 1 0.00 0.03 0.08 0.02 -0.04 -0.13 -0.05 0.17 0.45 8 6 0.01 0.01 0.01 0.00 0.01 0.01 -0.01 -0.05 -0.04 9 1 0.00 -0.03 -0.09 -0.02 -0.04 -0.13 0.05 0.17 0.45 10 1 -0.05 -0.09 0.00 -0.07 -0.11 0.00 0.25 0.40 0.00 11 6 -0.04 -0.06 0.01 0.03 0.05 -0.01 0.00 0.02 0.00 12 1 0.10 0.42 0.22 -0.10 -0.42 -0.21 -0.01 -0.12 -0.06 13 1 0.17 0.30 -0.34 -0.18 -0.30 0.33 -0.04 -0.08 0.09 14 6 -0.04 0.06 -0.01 -0.03 0.05 -0.01 -0.01 0.02 0.00 15 1 0.10 -0.42 -0.21 0.10 -0.42 -0.21 0.01 -0.12 -0.06 16 1 0.17 -0.30 0.34 0.18 -0.30 0.33 0.04 -0.08 0.09 31 32 33 A A A Frequencies -- 1645.5638 1867.7920 3242.1763 Red. masses -- 1.1339 6.4389 1.0777 Frc consts -- 1.8091 13.2348 6.6743 IR Inten -- 2.4251 9.8553 0.1113 Raman Activ -- 13.6720 10.5083 83.2506 Depolar (P) -- 0.4695 0.1181 0.7500 Depolar (U) -- 0.6390 0.2113 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.49 -0.04 -0.05 0.03 0.00 2 1 0.00 0.00 0.00 -0.34 -0.19 0.02 0.60 -0.30 0.02 3 6 0.00 0.00 0.00 0.06 -0.49 0.04 0.05 0.03 0.00 4 1 0.00 0.00 0.00 -0.34 0.19 -0.02 -0.60 -0.30 0.02 5 6 0.03 -0.06 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 -0.27 0.43 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 0.12 0.44 0.05 0.02 -0.02 0.00 -0.01 0.00 8 6 0.03 0.06 0.03 0.00 0.01 0.00 0.00 0.00 0.00 9 1 -0.06 -0.12 -0.44 0.05 -0.02 0.02 0.00 -0.01 0.00 10 1 -0.27 -0.43 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 12 1 -0.01 -0.09 -0.04 -0.12 -0.14 -0.05 0.03 0.05 -0.14 13 1 -0.02 -0.07 0.08 -0.19 -0.14 0.08 -0.01 0.10 0.11 14 6 0.00 -0.01 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 15 1 -0.01 0.09 0.04 -0.12 0.14 0.05 -0.03 0.05 -0.14 16 1 -0.02 0.07 -0.08 -0.19 0.14 -0.08 0.01 0.10 0.11 34 35 36 A A A Frequencies -- 3256.1091 3260.8016 3263.6738 Red. masses -- 1.0588 1.0570 1.0539 Frc consts -- 6.6142 6.6215 6.6140 IR Inten -- 0.0460 34.0493 58.1588 Raman Activ -- 188.5101 73.6351 58.6024 Depolar (P) -- 0.5083 0.7500 0.7500 Depolar (U) -- 0.6740 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 2 1 0.26 -0.13 0.01 0.16 -0.08 0.01 -0.09 0.04 0.00 3 6 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 4 1 0.26 0.13 -0.01 -0.16 -0.08 0.01 0.09 0.04 0.00 5 6 0.00 0.00 0.00 0.02 -0.02 0.00 0.02 -0.03 -0.01 6 1 0.00 0.00 0.04 0.01 -0.01 0.18 0.02 -0.02 0.29 7 1 -0.04 0.05 -0.03 -0.20 0.23 -0.12 -0.33 0.36 -0.19 8 6 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.02 -0.03 -0.01 9 1 -0.04 -0.05 0.03 0.20 0.23 -0.12 0.33 0.36 -0.19 10 1 0.00 0.00 -0.04 -0.01 -0.01 0.18 -0.02 -0.02 0.29 11 6 -0.01 -0.04 0.01 0.01 0.03 -0.01 0.00 -0.02 0.01 12 1 0.09 0.16 -0.44 -0.08 -0.15 0.41 0.05 0.10 -0.26 13 1 -0.01 0.29 0.30 0.01 -0.25 -0.26 -0.01 0.16 0.16 14 6 -0.01 0.04 -0.01 -0.01 0.03 -0.01 0.00 -0.02 0.01 15 1 0.09 -0.16 0.44 0.08 -0.15 0.41 -0.05 0.10 -0.26 16 1 -0.01 -0.29 -0.30 -0.01 -0.25 -0.26 0.01 0.16 0.16 37 38 39 A A A Frequencies -- 3273.2133 3278.3473 3325.6103 Red. masses -- 1.0631 1.0838 1.1112 Frc consts -- 6.7108 6.8628 7.2405 IR Inten -- 103.3227 21.5773 2.0107 Raman Activ -- 98.2048 527.0924 214.2840 Depolar (P) -- 0.0051 0.0501 0.7130 Depolar (U) -- 0.0102 0.0954 0.8324 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 2 1 -0.20 0.10 -0.01 0.53 -0.26 0.02 0.04 -0.02 0.00 3 6 0.02 0.01 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 4 1 -0.20 -0.10 0.01 0.53 0.26 -0.02 0.03 0.02 0.00 5 6 0.03 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 6 1 0.01 -0.02 0.33 0.00 -0.01 0.10 0.00 0.00 -0.05 7 1 -0.36 0.40 -0.22 -0.12 0.13 -0.07 -0.01 0.01 -0.01 8 6 0.03 0.03 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 9 1 -0.36 -0.40 0.22 -0.12 -0.13 0.07 -0.01 -0.01 0.01 10 1 0.01 0.02 -0.33 0.00 0.01 -0.10 0.00 0.00 0.05 11 6 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 0.02 0.07 12 1 0.01 0.01 -0.02 -0.05 -0.09 0.24 0.09 0.18 -0.43 13 1 0.00 0.00 0.00 0.00 -0.12 -0.12 0.02 -0.42 -0.40 14 6 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.02 -0.06 15 1 0.01 -0.01 0.02 -0.05 0.09 -0.24 0.07 -0.16 0.37 16 1 0.00 0.00 0.00 0.00 0.12 0.12 0.02 0.36 0.34 40 41 42 A A A Frequencies -- 3325.7744 3345.6255 3367.7226 Red. masses -- 1.1113 1.1092 1.1094 Frc consts -- 7.2421 7.3148 7.4133 IR Inten -- 31.3799 0.0070 29.0901 Raman Activ -- 7.6324 106.3182 65.7634 Depolar (P) -- 0.7440 0.7299 0.7500 Depolar (U) -- 0.8532 0.8438 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 0.02 -0.06 -0.02 0.02 -0.06 6 1 0.00 0.00 0.04 0.01 -0.03 0.62 0.01 -0.03 0.62 7 1 0.01 -0.02 0.01 0.21 -0.23 0.11 0.21 -0.23 0.11 8 6 0.00 0.00 0.00 -0.02 -0.02 0.06 0.02 0.02 -0.06 9 1 -0.01 -0.02 0.01 0.21 0.23 -0.11 -0.21 -0.23 0.11 10 1 0.00 0.00 0.03 0.01 0.03 -0.62 -0.01 -0.03 0.62 11 6 -0.01 0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.07 0.16 -0.37 0.00 0.01 -0.03 0.00 -0.01 0.03 13 1 0.02 -0.36 -0.34 0.00 -0.03 -0.03 0.00 0.02 0.02 14 6 0.01 0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.09 0.18 -0.43 0.00 -0.01 0.03 0.00 -0.01 0.03 16 1 -0.02 -0.42 -0.40 0.00 0.03 0.03 0.00 0.02 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 434.42966 545.77689 903.60341 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 -0.00043 Z 0.00000 0.00043 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19937 0.15870 0.09585 Rotational constants (GHZ): 4.15428 3.30674 1.99727 3 imaginary frequencies ignored. Zero-point vibrational energy 386064.7 (Joules/Mol) 92.27167 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 357.23 566.31 588.38 687.35 945.75 (Kelvin) 1046.98 1068.74 1174.40 1270.73 1289.89 1372.89 1531.07 1559.62 1564.56 1622.76 1640.55 1718.85 1748.13 1751.04 1796.42 1812.25 1947.21 2066.72 2267.85 2337.84 2340.87 2344.49 2367.60 2687.33 4664.76 4684.81 4691.56 4695.69 4709.42 4716.80 4784.81 4785.04 4813.60 4845.40 Zero-point correction= 0.147044 (Hartree/Particle) Thermal correction to Energy= 0.152015 Thermal correction to Enthalpy= 0.152959 Thermal correction to Gibbs Free Energy= 0.118543 Sum of electronic and zero-point Energies= -231.406881 Sum of electronic and thermal Energies= -231.401910 Sum of electronic and thermal Enthalpies= -231.400966 Sum of electronic and thermal Free Energies= -231.435382 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.391 19.309 72.434 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.863 Vibrational 93.613 13.348 6.442 Vibration 1 0.662 1.766 1.743 Vibration 2 0.761 1.484 0.986 Vibration 3 0.773 1.451 0.930 Vibration 4 0.834 1.299 0.716 Q Log10(Q) Ln(Q) Total Bot 0.297924D-54 -54.525895 -125.550513 Total V=0 0.128715D+14 13.109629 30.186036 Vib (Bot) 0.615184D-67 -67.210995 -154.759035 Vib (Bot) 1 0.786697D+00 -0.104193 -0.239912 Vib (Bot) 2 0.454940D+00 -0.342046 -0.787590 Vib (Bot) 3 0.432973D+00 -0.363539 -0.837080 Vib (Bot) 4 0.350764D+00 -0.454985 -1.047642 Vib (V=0) 0.265784D+01 0.424529 0.977514 Vib (V=0) 1 0.143214D+01 0.155987 0.359172 Vib (V=0) 2 0.117600D+01 0.070406 0.162115 Vib (V=0) 3 0.116141D+01 0.064986 0.149636 Vib (V=0) 4 0.111077D+01 0.045623 0.105050 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.165692D+06 5.219303 12.017888 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002573 -0.000001817 -0.000000866 2 1 0.000002658 -0.000000365 0.000001501 3 6 -0.000000489 0.000003839 -0.000003722 4 1 -0.000001407 -0.000000660 0.000000610 5 6 -0.022546074 -0.080058267 0.032084753 6 1 -0.000001618 0.000000337 -0.000002190 7 1 0.000000647 -0.000000249 0.000001801 8 6 0.023146770 -0.075117044 -0.042060288 9 1 -0.000000716 -0.000000256 -0.000001428 10 1 0.000000368 -0.000002725 -0.000001644 11 6 -0.023147309 0.075116648 0.042068211 12 1 0.000000637 -0.000003366 -0.000003234 13 1 -0.000001368 0.000002555 0.000003255 14 6 0.022549865 0.080061998 -0.032086939 15 1 0.000000867 -0.000001833 -0.000002399 16 1 -0.000000258 0.000001204 0.000002578 ------------------------------------------------------------------- Cartesian Forces: Max 0.080061998 RMS 0.025735242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086504838 RMS 0.013164452 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00272 0.00136 0.00868 0.01345 0.02074 Eigenvalues --- 0.02365 0.02708 0.03562 0.03774 0.03826 Eigenvalues --- 0.04612 0.04978 0.05000 0.06060 0.06117 Eigenvalues --- 0.06543 0.06842 0.07384 0.07462 0.08911 Eigenvalues --- 0.09620 0.14176 0.14623 0.15980 0.17589 Eigenvalues --- 0.17937 0.30625 0.31803 0.32236 0.37783 Eigenvalues --- 0.37814 0.38008 0.38022 0.38231 0.38262 Eigenvalues --- 0.38921 0.38935 0.39484 0.39524 0.69082 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 D15 D7 D16 D9 1 0.24309 -0.24309 0.22753 -0.22750 0.22191 D12 D5 D14 D10 D13 1 -0.22191 0.22065 -0.22062 0.20636 -0.20632 Angle between quadratic step and forces= 76.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026025 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R2 2.49523 -0.00429 0.00000 0.00000 0.00000 2.49522 R3 2.81201 -0.00278 0.00000 0.00000 0.00000 2.81202 R4 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R5 2.81201 -0.00278 0.00000 0.00001 0.00001 2.81202 R6 2.03207 0.00000 0.00000 -0.00001 -0.00001 2.03206 R7 2.03884 0.00000 0.00000 0.00000 0.00000 2.03884 R8 2.80607 0.00153 0.00000 0.00000 0.00000 2.80607 R9 4.15740 -0.08650 0.00000 0.00000 0.00000 4.15740 R10 2.03884 0.00000 0.00000 0.00000 0.00000 2.03884 R11 2.03206 0.00000 0.00000 0.00000 0.00000 2.03206 R12 4.15740 -0.08650 0.00000 0.00000 0.00000 4.15740 R13 2.03972 0.00000 0.00000 0.00000 0.00000 2.03972 R14 2.03805 0.00000 0.00000 0.00000 0.00000 2.03805 R15 2.03972 0.00000 0.00000 0.00000 0.00000 2.03972 R16 2.03804 0.00000 0.00000 0.00000 0.00000 2.03805 A1 2.02979 0.00311 0.00000 0.00001 0.00001 2.02980 A2 1.97588 0.00312 0.00000 0.00004 0.00004 1.97592 A3 2.27752 -0.00624 0.00000 -0.00005 -0.00005 2.27747 A4 2.02979 0.00311 0.00000 0.00001 0.00001 2.02980 A5 2.27747 -0.00623 0.00000 0.00000 0.00000 2.27747 A6 1.97592 0.00312 0.00000 -0.00001 -0.00001 1.97591 A7 1.96907 0.00070 0.00000 0.00002 0.00002 1.96908 A8 2.01372 -0.00274 0.00000 -0.00001 -0.00001 2.01372 A9 1.80422 0.00166 0.00000 0.00009 0.00009 1.80431 A10 2.02216 0.00092 0.00000 0.00004 0.00004 2.02220 A11 1.75413 -0.00508 0.00000 0.00002 0.00002 1.75414 A12 1.86118 0.00479 0.00000 -0.00018 -0.00018 1.86100 A13 2.02216 0.00092 0.00000 0.00004 0.00004 2.02220 A14 2.01370 -0.00274 0.00000 0.00002 0.00002 2.01372 A15 1.86112 0.00480 0.00000 -0.00011 -0.00011 1.86101 A16 1.96907 0.00070 0.00000 0.00001 0.00001 1.96908 A17 1.75411 -0.00509 0.00000 0.00003 0.00003 1.75414 A18 1.80432 0.00165 0.00000 -0.00001 -0.00001 1.80431 A19 1.94796 0.00119 0.00000 -0.00008 -0.00008 1.94788 A20 1.99364 -0.00193 0.00000 0.00003 0.00003 1.99367 A21 1.98331 0.00140 0.00000 -0.00001 -0.00001 1.98330 A22 1.78786 0.00084 0.00000 0.00007 0.00007 1.78794 A23 1.78239 -0.00160 0.00000 -0.00002 -0.00002 1.78237 A24 1.94715 0.00013 0.00000 0.00001 0.00001 1.94715 A25 1.94788 0.00119 0.00000 0.00000 0.00000 1.94788 A26 1.99371 -0.00193 0.00000 -0.00004 -0.00004 1.99367 A27 1.98328 0.00140 0.00000 0.00002 0.00002 1.98330 A28 1.78793 0.00084 0.00000 0.00000 0.00000 1.78793 A29 1.78234 -0.00159 0.00000 0.00003 0.00003 1.78237 A30 1.94716 0.00013 0.00000 -0.00001 -0.00001 1.94715 D1 -0.01056 -0.00178 0.00000 -0.00005 -0.00005 -0.01061 D2 3.13351 -0.00148 0.00000 -0.00002 -0.00002 3.13349 D3 3.13355 -0.00148 0.00000 -0.00006 -0.00006 3.13349 D4 -0.00556 -0.00118 0.00000 -0.00003 -0.00003 -0.00559 D5 2.95180 -0.00143 0.00000 -0.00030 -0.00030 2.95151 D6 -1.31357 -0.00080 0.00000 -0.00024 -0.00024 -1.31381 D7 0.94763 -0.00110 0.00000 -0.00021 -0.00021 0.94743 D8 -0.19225 -0.00172 0.00000 -0.00029 -0.00029 -0.19254 D9 1.82556 -0.00109 0.00000 -0.00023 -0.00023 1.82533 D10 -2.19642 -0.00139 0.00000 -0.00020 -0.00020 -2.19662 D11 -0.19268 -0.00172 0.00000 0.00013 0.00013 -0.19255 D12 1.82521 -0.00109 0.00000 0.00010 0.00010 1.82532 D13 -2.19671 -0.00139 0.00000 0.00008 0.00008 -2.19663 D14 2.95133 -0.00143 0.00000 0.00016 0.00016 2.95149 D15 -1.31396 -0.00080 0.00000 0.00014 0.00014 -1.31383 D16 0.94730 -0.00110 0.00000 0.00011 0.00011 0.94741 D17 -0.79696 -0.00031 0.00000 -0.00040 -0.00040 -0.79736 D18 3.13026 0.00068 0.00000 -0.00049 -0.00049 3.12977 D19 1.13808 -0.00302 0.00000 -0.00041 -0.00041 1.13767 D20 1.55902 -0.00130 0.00000 -0.00033 -0.00033 1.55869 D21 -0.79694 -0.00031 0.00000 -0.00042 -0.00042 -0.79736 D22 -2.78912 -0.00401 0.00000 -0.00034 -0.00034 -2.78946 D23 -2.78906 -0.00401 0.00000 -0.00040 -0.00040 -2.78946 D24 1.13816 -0.00302 0.00000 -0.00048 -0.00048 1.13767 D25 -0.85402 -0.00672 0.00000 -0.00041 -0.00041 -0.85443 D26 -1.38341 -0.00226 0.00000 0.00023 0.00023 -1.38318 D27 2.75923 -0.00108 0.00000 0.00027 0.00027 2.75950 D28 0.74135 -0.00096 0.00000 0.00027 0.00027 0.74162 D29 2.86276 -0.00173 0.00000 0.00017 0.00017 2.86293 D30 0.72221 -0.00055 0.00000 0.00022 0.00022 0.72243 D31 -1.29566 -0.00043 0.00000 0.00021 0.00021 -1.29545 D32 0.74697 -0.00231 0.00000 0.00018 0.00018 0.74715 D33 -1.39358 -0.00114 0.00000 0.00023 0.00023 -1.39335 D34 2.87173 -0.00101 0.00000 0.00022 0.00022 2.87195 D35 0.74658 -0.00231 0.00000 0.00057 0.00057 0.74714 D36 -1.39388 -0.00114 0.00000 0.00053 0.00053 -1.39336 D37 2.87144 -0.00101 0.00000 0.00050 0.00050 2.87194 D38 2.86234 -0.00173 0.00000 0.00059 0.00059 2.86292 D39 0.72188 -0.00055 0.00000 0.00054 0.00054 0.72242 D40 -1.29598 -0.00043 0.00000 0.00052 0.00052 -1.29546 D41 -1.38380 -0.00226 0.00000 0.00060 0.00060 -1.38319 D42 2.75893 -0.00108 0.00000 0.00056 0.00056 2.75949 D43 0.74107 -0.00096 0.00000 0.00054 0.00054 0.74161 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001108 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-2.806417D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0802 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3204 -DE/DX = -0.0043 ! ! R3 R(1,11) 1.4881 -DE/DX = -0.0028 ! ! R4 R(3,4) 1.0802 -DE/DX = 0.0 ! ! R5 R(3,14) 1.4881 -DE/DX = -0.0028 ! ! R6 R(5,6) 1.0753 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0789 -DE/DX = 0.0 ! ! R8 R(5,8) 1.4849 -DE/DX = 0.0015 ! ! R9 R(5,14) 2.2 -DE/DX = -0.0865 ! ! R10 R(8,9) 1.0789 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0753 -DE/DX = 0.0 ! ! R12 R(8,11) 2.2 -DE/DX = -0.0865 ! ! R13 R(11,12) 1.0794 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0785 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0794 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0785 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2983 -DE/DX = 0.0031 ! ! A2 A(2,1,11) 113.2094 -DE/DX = 0.0031 ! ! A3 A(3,1,11) 130.4922 -DE/DX = -0.0062 ! ! A4 A(1,3,4) 116.2982 -DE/DX = 0.0031 ! ! A5 A(1,3,14) 130.4896 -DE/DX = -0.0062 ! ! A6 A(4,3,14) 113.212 -DE/DX = 0.0031 ! ! A7 A(6,5,7) 112.8192 -DE/DX = 0.0007 ! ! A8 A(6,5,8) 115.3778 -DE/DX = -0.0027 ! ! A9 A(6,5,14) 103.3741 -DE/DX = 0.0017 ! ! A10 A(7,5,8) 115.8611 -DE/DX = 0.0009 ! ! A11 A(7,5,14) 100.504 -DE/DX = -0.0051 ! ! A12 A(8,5,14) 106.6378 -DE/DX = 0.0048 ! ! A13 A(5,8,9) 115.8611 -DE/DX = 0.0009 ! ! A14 A(5,8,10) 115.3764 -DE/DX = -0.0027 ! ! A15 A(5,8,11) 106.6344 -DE/DX = 0.0048 ! ! A16 A(9,8,10) 112.8196 -DE/DX = 0.0007 ! ! A17 A(9,8,11) 100.5031 -DE/DX = -0.0051 ! ! A18 A(10,8,11) 103.38 -DE/DX = 0.0017 ! ! A19 A(1,11,8) 111.6099 -DE/DX = 0.0012 ! ! A20 A(1,11,12) 114.2272 -DE/DX = -0.0019 ! ! A21 A(1,11,13) 113.6354 -DE/DX = 0.0014 ! ! A22 A(8,11,12) 102.437 -DE/DX = 0.0008 ! ! A23 A(8,11,13) 102.1233 -DE/DX = -0.0016 ! ! A24 A(12,11,13) 111.5632 -DE/DX = 0.0001 ! ! A25 A(3,14,5) 111.6054 -DE/DX = 0.0012 ! ! A26 A(3,14,15) 114.2312 -DE/DX = -0.0019 ! ! A27 A(3,14,16) 113.6336 -DE/DX = 0.0014 ! ! A28 A(5,14,15) 102.441 -DE/DX = 0.0008 ! ! A29 A(5,14,16) 102.1206 -DE/DX = -0.0016 ! ! A30 A(15,14,16) 111.5639 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) -0.6051 -DE/DX = -0.0018 ! ! D2 D(2,1,3,14) 179.5368 -DE/DX = -0.0015 ! ! D3 D(11,1,3,4) 179.5394 -DE/DX = -0.0015 ! ! D4 D(11,1,3,14) -0.3187 -DE/DX = -0.0012 ! ! D5 D(2,1,11,8) 169.1259 -DE/DX = -0.0014 ! ! D6 D(2,1,11,12) -75.2622 -DE/DX = -0.0008 ! ! D7 D(2,1,11,13) 54.2954 -DE/DX = -0.0011 ! ! D8 D(3,1,11,8) -11.0151 -DE/DX = -0.0017 ! ! D9 D(3,1,11,12) 104.5969 -DE/DX = -0.0011 ! ! D10 D(3,1,11,13) -125.8455 -DE/DX = -0.0014 ! ! D11 D(1,3,14,5) -11.0397 -DE/DX = -0.0017 ! ! D12 D(1,3,14,15) 104.577 -DE/DX = -0.0011 ! ! D13 D(1,3,14,16) -125.8624 -DE/DX = -0.0014 ! ! D14 D(4,3,14,5) 169.0988 -DE/DX = -0.0014 ! ! D15 D(4,3,14,15) -75.2846 -DE/DX = -0.0008 ! ! D16 D(4,3,14,16) 54.276 -DE/DX = -0.0011 ! ! D17 D(6,5,8,9) -45.6624 -DE/DX = -0.0003 ! ! D18 D(6,5,8,10) 179.3508 -DE/DX = 0.0007 ! ! D19 D(6,5,8,11) 65.2074 -DE/DX = -0.003 ! ! D20 D(7,5,8,9) 89.3254 -DE/DX = -0.0013 ! ! D21 D(7,5,8,10) -45.6614 -DE/DX = -0.0003 ! ! D22 D(7,5,8,11) -159.8048 -DE/DX = -0.004 ! ! D23 D(14,5,8,9) -159.8015 -DE/DX = -0.004 ! ! D24 D(14,5,8,10) 65.2117 -DE/DX = -0.003 ! ! D25 D(14,5,8,11) -48.9317 -DE/DX = -0.0067 ! ! D26 D(6,5,14,3) -79.2636 -DE/DX = -0.0023 ! ! D27 D(6,5,14,15) 158.0922 -DE/DX = -0.0011 ! ! D28 D(6,5,14,16) 42.4762 -DE/DX = -0.001 ! ! D29 D(7,5,14,3) 164.0241 -DE/DX = -0.0017 ! ! D30 D(7,5,14,15) 41.3799 -DE/DX = -0.0006 ! ! D31 D(7,5,14,16) -74.2361 -DE/DX = -0.0004 ! ! D32 D(8,5,14,3) 42.798 -DE/DX = -0.0023 ! ! D33 D(8,5,14,15) -79.8462 -DE/DX = -0.0011 ! ! D34 D(8,5,14,16) 164.5378 -DE/DX = -0.001 ! ! D35 D(5,8,11,1) 42.7756 -DE/DX = -0.0023 ! ! D36 D(5,8,11,12) -79.8637 -DE/DX = -0.0011 ! ! D37 D(5,8,11,13) 164.5215 -DE/DX = -0.001 ! ! D38 D(9,8,11,1) 163.9999 -DE/DX = -0.0017 ! ! D39 D(9,8,11,12) 41.3606 -DE/DX = -0.0006 ! ! D40 D(9,8,11,13) -74.2542 -DE/DX = -0.0004 ! ! D41 D(10,8,11,1) -79.2857 -DE/DX = -0.0023 ! ! D42 D(10,8,11,12) 158.0749 -DE/DX = -0.0011 ! ! D43 D(10,8,11,13) 42.4601 -DE/DX = -0.001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-14|Freq|RHF|3-21G|C6H10|SB807|16-Dec-2009|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card R equired||0,1|C,0.1083745924,-1.3693377453,-0.7396287782|H,0.200277867, -2.3051776321,-1.2712523803|C,-0.1203364304,-1.4537382738,0.5580873293 |H,-0.2042976764,-2.450684863,0.9654035217|C,0.2673289537,1.5895306358 ,0.789110743|H,1.3413871573,1.584760775,0.8410520524|H,-0.1844988881,2 .2321840142,1.528627216|C,-0.3032844064,1.675394054,-0.5790942414|H,0. 1432859689,2.4109394728,-1.2299278795|H,-1.3773002041,1.6691758465,-0. 6317159349|C,0.2680265,-0.1782424181,-1.6171865644|H,1.2874396819,0.02 34776486,-1.9089981539|H,-0.3955713919,-0.1754799832,-2.4673458998|C,- 0.2892102303,-0.3861688789,1.5808654792|H,-1.3100974919,-0.2314898165, 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,0.00000162,-0.00000034,0.00000219,-0.00000065,0.00000025,-0.00000180, -0.02314677,0.07511704,0.04206029,0.00000072,0.00000026,0.00000143,-0. 00000037,0.00000272,0.00000164,0.02314731,-0.07511665,-0.04206821,-0.0 0000064,0.00000337,0.00000323,0.00000137,-0.00000256,-0.00000326,-0.02 254986,-0.08006200,0.03208694,-0.00000087,0.00000183,0.00000240,0.0000 0026,-0.00000120,-0.00000258|||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 16:42:34 2009.