Entering Link 1 = C:\G09W\l1.exe PID= 6212. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 07-Dec-2012 ****************************************** %chk=C:\Users\Doctor\Documents\3rdyearlab\mod3\cope\HEXADIENE_OPT_HF_321G_GAUCHE _3_2.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=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; 1/18=20,19=15/3(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; 1/18=20,19=15/3(-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 -0.70285 0.95818 -0.26249 H -0.53621 1.32609 -1.27185 H -1.36278 1.65948 0.23604 C 0.65968 0.91648 0.48207 H 0.5155 0.48296 1.46469 H 1.01018 1.93641 0.6156 C -1.35248 -0.40211 -0.3172 H -0.77272 -1.17408 -0.7902 C 1.697 0.13545 -0.28722 H 1.95551 0.53941 -1.25183 C -2.53776 -0.68357 0.18139 H -3.14283 0.06123 0.6655 H -2.95455 -1.67126 0.12543 C 2.27589 -0.96975 0.13293 H 2.04352 -1.40219 1.08869 H 3.00752 -1.48617 -0.45896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 estimate D2E/DX2 ! ! R2 R(1,3) 1.0844 estimate D2E/DX2 ! ! R3 R(1,4) 1.5533 estimate D2E/DX2 ! ! R4 R(1,7) 1.5084 estimate D2E/DX2 ! ! R5 R(4,5) 1.0836 estimate D2E/DX2 ! ! R6 R(4,6) 1.0867 estimate D2E/DX2 ! ! R7 R(4,9) 1.5093 estimate D2E/DX2 ! ! R8 R(7,8) 1.0751 estimate D2E/DX2 ! ! R9 R(7,11) 1.3163 estimate D2E/DX2 ! ! R10 R(9,10) 1.0773 estimate D2E/DX2 ! ! R11 R(9,14) 1.3165 estimate D2E/DX2 ! ! R12 R(11,12) 1.0748 estimate D2E/DX2 ! ! R13 R(11,13) 1.0735 estimate D2E/DX2 ! ! R14 R(14,15) 1.0745 estimate D2E/DX2 ! ! R15 R(14,16) 1.0735 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.5335 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.6432 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.7254 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.32 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.7425 estimate D2E/DX2 ! ! A6 A(4,1,7) 111.7742 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.1899 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.4595 estimate D2E/DX2 ! ! A9 A(1,4,9) 111.8682 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.8767 estimate D2E/DX2 ! ! A11 A(5,4,9) 110.2805 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.065 estimate D2E/DX2 ! ! A13 A(1,7,8) 115.5467 estimate D2E/DX2 ! ! A14 A(1,7,11) 124.5323 estimate D2E/DX2 ! ! A15 A(8,7,11) 119.9144 estimate D2E/DX2 ! ! A16 A(4,9,10) 115.2961 estimate D2E/DX2 ! ! A17 A(4,9,14) 125.0293 estimate D2E/DX2 ! ! A18 A(10,9,14) 119.6738 estimate D2E/DX2 ! ! A19 A(7,11,12) 121.9618 estimate D2E/DX2 ! ! A20 A(7,11,13) 121.7758 estimate D2E/DX2 ! ! A21 A(12,11,13) 116.2623 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.7807 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.8436 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3755 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -175.8965 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 66.7913 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -53.5423 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 67.0257 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -50.2865 estimate D2E/DX2 ! ! D6 D(3,1,4,9) -170.6201 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -54.6759 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -171.9881 estimate D2E/DX2 ! ! D9 D(7,1,4,9) 67.6783 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 62.3826 estimate D2E/DX2 ! ! D11 D(2,1,7,11) -118.5585 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -179.6669 estimate D2E/DX2 ! ! D13 D(3,1,7,11) -0.6079 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -58.2091 estimate D2E/DX2 ! ! D15 D(4,1,7,11) 120.8498 estimate D2E/DX2 ! ! D16 D(1,4,9,10) 62.4602 estimate D2E/DX2 ! ! D17 D(1,4,9,14) -117.2082 estimate D2E/DX2 ! ! D18 D(5,4,9,10) -175.8107 estimate D2E/DX2 ! ! D19 D(5,4,9,14) 4.5208 estimate D2E/DX2 ! ! D20 D(6,4,9,10) -57.5194 estimate D2E/DX2 ! ! D21 D(6,4,9,14) 122.8122 estimate D2E/DX2 ! ! D22 D(1,7,11,12) 0.6603 estimate D2E/DX2 ! ! D23 D(1,7,11,13) -179.4291 estimate D2E/DX2 ! ! D24 D(8,7,11,12) 179.6807 estimate D2E/DX2 ! ! D25 D(8,7,11,13) -0.4086 estimate D2E/DX2 ! ! D26 D(4,9,14,15) -0.3362 estimate D2E/DX2 ! ! D27 D(4,9,14,16) 179.85 estimate D2E/DX2 ! ! D28 D(10,9,14,15) -179.9912 estimate D2E/DX2 ! ! D29 D(10,9,14,16) 0.1951 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702853 0.958184 -0.262487 2 1 0 -0.536212 1.326091 -1.271846 3 1 0 -1.362783 1.659476 0.236040 4 6 0 0.659677 0.916480 0.482071 5 1 0 0.515503 0.482961 1.464685 6 1 0 1.010183 1.936412 0.615601 7 6 0 -1.352478 -0.402114 -0.317195 8 1 0 -0.772718 -1.174077 -0.790203 9 6 0 1.696998 0.135452 -0.287221 10 1 0 1.955508 0.539410 -1.251832 11 6 0 -2.537757 -0.683570 0.181385 12 1 0 -3.142832 0.061232 0.665495 13 1 0 -2.954545 -1.671255 0.125433 14 6 0 2.275890 -0.969749 0.132930 15 1 0 2.043515 -1.402192 1.088687 16 1 0 3.007516 -1.486166 -0.458961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087166 0.000000 3 H 1.084365 1.751595 0.000000 4 C 1.553253 2.161980 2.168621 0.000000 5 H 2.166414 3.050504 2.534110 1.083631 0.000000 6 H 2.159273 2.515211 2.419034 1.086713 1.754472 7 C 1.508448 2.136432 2.134556 2.535012 2.729067 8 H 2.197704 2.557099 3.070891 2.835642 3.080553 9 C 2.537082 2.715573 3.458137 1.509255 2.141464 10 H 2.867239 2.613032 3.805176 2.197221 3.075104 11 C 2.501850 3.186973 2.621720 3.588057 3.511417 12 H 2.760285 3.485344 2.430512 3.901816 3.768285 13 H 3.483468 4.096926 3.693198 4.459391 4.298311 14 C 3.570181 3.892582 4.490367 2.508367 2.642518 15 H 3.865176 4.435159 4.658721 2.767531 2.455605 16 H 4.447503 4.596475 5.429328 3.488638 3.713220 6 7 8 9 10 6 H 0.000000 7 C 3.452677 0.000000 8 H 3.850995 1.075074 0.000000 9 C 2.128441 3.096640 2.840309 0.000000 10 H 2.516458 3.564097 3.254590 1.077258 0.000000 11 C 4.431786 1.316315 2.073630 4.338610 4.872291 12 H 4.557008 2.094215 3.043433 4.933268 5.467894 13 H 5.382805 2.091233 2.417839 5.007127 5.558104 14 C 3.206362 3.699983 3.191855 1.316477 2.073107 15 H 3.526735 3.809124 3.393145 2.092259 3.042301 16 H 4.105857 4.494977 3.807531 2.092032 2.416262 11 12 13 14 15 11 C 0.000000 12 H 1.074806 0.000000 13 H 1.073482 1.824453 0.000000 14 C 4.822390 5.541579 5.277274 0.000000 15 H 4.725216 5.405451 5.097142 1.074466 0.000000 16 H 5.639526 6.440933 5.993492 1.073451 1.825257 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702853 0.958184 -0.262487 2 1 0 -0.536212 1.326091 -1.271846 3 1 0 -1.362783 1.659476 0.236040 4 6 0 0.659677 0.916480 0.482071 5 1 0 0.515503 0.482961 1.464685 6 1 0 1.010183 1.936412 0.615601 7 6 0 -1.352478 -0.402114 -0.317195 8 1 0 -0.772718 -1.174077 -0.790203 9 6 0 1.696998 0.135452 -0.287221 10 1 0 1.955508 0.539410 -1.251832 11 6 0 -2.537757 -0.683570 0.181385 12 1 0 -3.142832 0.061232 0.665495 13 1 0 -2.954545 -1.671255 0.125433 14 6 0 2.275890 -0.969749 0.132930 15 1 0 2.043515 -1.402192 1.088687 16 1 0 3.007516 -1.486166 -0.458961 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0072908 1.9302415 1.6596012 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 217.6639274699 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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) = -231.692661222 A.U. after 12 cycles Convg = 0.2663D-08 -V/T = 2.0018 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54805 -0.52246 -0.50762 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36989 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30098 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43552 0.50522 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86676 0.87432 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01303 1.02700 1.04078 Alpha virt. eigenvalues -- 1.08678 1.10365 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29575 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38376 1.40007 1.40322 1.43619 Alpha virt. eigenvalues -- 1.44692 1.53733 1.59663 1.63881 1.66024 Alpha virt. eigenvalues -- 1.73924 1.77060 2.01321 2.08158 2.33001 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462606 0.383742 0.393965 0.248869 -0.041341 -0.044835 2 H 0.383742 0.514261 -0.023282 -0.048713 0.003157 -0.000458 3 H 0.393965 -0.023282 0.491673 -0.037509 -0.000745 -0.002191 4 C 0.248869 -0.048713 -0.037509 5.455930 0.388730 0.386852 5 H -0.041341 0.003157 -0.000745 0.388730 0.489421 -0.021919 6 H -0.044835 -0.000458 -0.002191 0.386852 -0.021919 0.503827 7 C 0.265655 -0.048374 -0.050613 -0.090460 -0.000312 0.004085 8 H -0.039532 -0.000047 0.002173 -0.001728 0.000339 0.000020 9 C -0.091468 -0.001453 0.003525 0.270159 -0.048859 -0.048696 10 H 0.000039 0.001978 -0.000037 -0.040633 0.002209 -0.000655 11 C -0.080363 0.000664 0.001973 0.000541 0.000863 -0.000026 12 H -0.001840 0.000083 0.002396 0.000012 0.000046 -0.000001 13 H 0.002671 -0.000066 0.000058 -0.000070 -0.000011 0.000001 14 C 0.000614 0.000180 -0.000048 -0.078900 0.001849 0.001060 15 H 0.000001 0.000006 0.000000 -0.001786 0.002248 0.000055 16 H -0.000071 0.000000 0.000001 0.002579 0.000054 -0.000063 7 8 9 10 11 12 1 C 0.265655 -0.039532 -0.091468 0.000039 -0.080363 -0.001840 2 H -0.048374 -0.000047 -0.001453 0.001978 0.000664 0.000083 3 H -0.050613 0.002173 0.003525 -0.000037 0.001973 0.002396 4 C -0.090460 -0.001728 0.270159 -0.040633 0.000541 0.000012 5 H -0.000312 0.000339 -0.048859 0.002209 0.000863 0.000046 6 H 0.004085 0.000020 -0.048696 -0.000655 -0.000026 -0.000001 7 C 5.290717 0.394985 -0.000172 0.000154 0.544572 -0.054818 8 H 0.394985 0.441871 0.004261 0.000078 -0.038966 0.002189 9 C -0.000172 0.004261 5.288895 0.397755 0.000198 -0.000001 10 H 0.000154 0.000078 0.397755 0.460406 0.000000 0.000000 11 C 0.544572 -0.038966 0.000198 0.000000 5.195731 0.399797 12 H -0.054818 0.002189 -0.000001 0.000000 0.399797 0.472543 13 H -0.051774 -0.001941 0.000001 0.000000 0.396777 -0.021971 14 C 0.000109 0.001674 0.541980 -0.041055 0.000054 0.000000 15 H 0.000066 0.000050 -0.054378 0.002299 0.000004 0.000000 16 H 0.000002 0.000035 -0.051578 -0.002096 0.000000 0.000000 13 14 15 16 1 C 0.002671 0.000614 0.000001 -0.000071 2 H -0.000066 0.000180 0.000006 0.000000 3 H 0.000058 -0.000048 0.000000 0.000001 4 C -0.000070 -0.078900 -0.001786 0.002579 5 H -0.000011 0.001849 0.002248 0.000054 6 H 0.000001 0.001060 0.000055 -0.000063 7 C -0.051774 0.000109 0.000066 0.000002 8 H -0.001941 0.001674 0.000050 0.000035 9 C 0.000001 0.541980 -0.054378 -0.051578 10 H 0.000000 -0.041055 0.002299 -0.002096 11 C 0.396777 0.000054 0.000004 0.000000 12 H -0.021971 0.000000 0.000000 0.000000 13 H 0.467845 0.000000 0.000000 0.000000 14 C 0.000000 5.195648 0.399408 0.395993 15 H 0.000000 0.399408 0.464951 -0.021369 16 H 0.000000 0.395993 -0.021369 0.466344 Mulliken atomic charges: 1 1 C -0.458711 2 H 0.218322 3 H 0.218664 4 C -0.453872 5 H 0.224272 6 H 0.222945 7 C -0.203821 8 H 0.234539 9 C -0.210168 10 H 0.219558 11 C -0.421819 12 H 0.201566 13 H 0.208480 14 C -0.418568 15 H 0.208446 16 H 0.210168 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021726 4 C -0.006656 7 C 0.030718 9 C 0.009390 11 C -0.011773 14 C 0.000046 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2968 Z= -0.0516 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0495 YY= -37.4381 ZZ= -39.2185 XY= -0.8903 XZ= -2.1009 YZ= -0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1475 YY= 1.4640 ZZ= -0.3165 XY= -0.8903 XZ= -2.1009 YZ= -0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7516 YYY= -0.4738 ZZZ= -0.0855 XYY= -0.1304 XXY= -4.9259 XXZ= 1.0541 XZZ= 4.0068 YZZ= 0.8151 YYZ= 0.1326 XYZ= -1.8090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8215 YYYY= -212.9068 ZZZZ= -90.0036 XXXY= -11.2257 XXXZ= -30.2856 YYYX= 2.8077 YYYZ= 1.4222 ZZZX= -2.5783 ZZZY= -2.9706 XXYY= -148.5280 XXZZ= -145.8697 YYZZ= -50.9616 XXYZ= 1.2988 YYXZ= 0.0208 ZZXY= -3.3547 N-N= 2.176639274699D+02 E-N=-9.735445694586D+02 KE= 2.312809711072D+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 -0.000011002 -0.000000386 -0.000003193 2 1 0.000004503 0.000003606 0.000000329 3 1 0.000004691 0.000002849 -0.000003237 4 6 0.000011565 -0.000002750 0.000002099 5 1 -0.000004522 0.000003934 -0.000000261 6 1 -0.000006069 -0.000002939 0.000001484 7 6 -0.000003308 0.000000336 0.000014955 8 1 -0.000000936 -0.000003300 0.000001392 9 6 -0.000007682 -0.000003530 -0.000002933 10 1 0.000004434 -0.000001430 0.000001137 11 6 0.000008324 -0.000001672 -0.000010255 12 1 0.000003157 -0.000001627 0.000005171 13 1 -0.000003424 0.000001063 -0.000003040 14 6 0.000000667 0.000006316 -0.000005177 15 1 0.000000476 0.000000339 0.000000649 16 1 -0.000000875 -0.000000808 0.000000880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014955 RMS 0.000004776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009854 RMS 0.000003026 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00644 0.00654 0.01713 0.01721 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04156 Eigenvalues --- 0.04157 0.05425 0.05439 0.09173 0.09178 Eigenvalues --- 0.12727 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27376 0.31425 0.31507 Eigenvalues --- 0.35142 0.35195 0.35472 0.35559 0.36328 Eigenvalues --- 0.36596 0.36629 0.36671 0.36793 0.36797 Eigenvalues --- 0.62817 0.62858 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016542 RMS(Int)= 0.00000001 Iteration 2 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 2.05445 0.00000 0.00000 0.00000 0.00000 2.05445 R2 2.04915 0.00000 0.00000 -0.00001 -0.00001 2.04915 R3 2.93522 0.00000 0.00000 -0.00001 -0.00001 2.93521 R4 2.85055 0.00000 0.00000 0.00001 0.00001 2.85056 R5 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R6 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05358 R7 2.85208 0.00000 0.00000 0.00000 0.00000 2.85208 R8 2.03160 0.00000 0.00000 0.00000 0.00000 2.03160 R9 2.48748 -0.00001 0.00000 -0.00002 -0.00002 2.48746 R10 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R11 2.48778 -0.00001 0.00000 -0.00001 -0.00001 2.48777 R12 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R13 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R14 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 1.87681 0.00000 0.00000 -0.00002 -0.00002 1.87679 A2 1.89618 0.00000 0.00000 -0.00004 -0.00004 1.89614 A3 1.91507 0.00001 0.00000 0.00004 0.00004 1.91511 A4 1.90799 0.00000 0.00000 -0.00001 -0.00001 1.90799 A5 1.91537 0.00000 0.00000 0.00005 0.00005 1.91542 A6 1.95083 -0.00001 0.00000 -0.00002 -0.00002 1.95081 A7 1.90572 0.00000 0.00000 -0.00003 -0.00003 1.90570 A8 1.89298 0.00000 0.00000 -0.00003 -0.00003 1.89294 A9 1.95247 0.00000 0.00000 -0.00002 -0.00002 1.95245 A10 1.88280 0.00000 0.00000 -0.00002 -0.00002 1.88279 A11 1.92476 0.00001 0.00000 0.00006 0.00006 1.92482 A12 1.90354 0.00000 0.00000 0.00003 0.00003 1.90357 A13 2.01667 0.00000 0.00000 0.00001 0.00001 2.01668 A14 2.17350 0.00000 0.00000 0.00002 0.00002 2.17352 A15 2.09290 -0.00001 0.00000 -0.00003 -0.00003 2.09287 A16 2.01230 0.00000 0.00000 0.00002 0.00002 2.01232 A17 2.18217 0.00000 0.00000 0.00000 0.00000 2.18218 A18 2.08870 0.00000 0.00000 -0.00003 -0.00003 2.08868 A19 2.12864 0.00000 0.00000 -0.00001 -0.00001 2.12863 A20 2.12539 0.00000 0.00000 0.00002 0.00002 2.12540 A21 2.02916 0.00000 0.00000 -0.00001 -0.00001 2.02915 A22 2.12547 0.00000 0.00000 -0.00001 -0.00001 2.12547 A23 2.12657 0.00000 0.00000 0.00001 0.00001 2.12658 A24 2.03114 0.00000 0.00000 0.00000 0.00000 2.03113 D1 -3.06997 0.00000 0.00000 0.00020 0.00020 -3.06977 D2 1.16573 0.00000 0.00000 0.00025 0.00025 1.16598 D3 -0.93449 0.00000 0.00000 0.00025 0.00025 -0.93424 D4 1.16982 0.00000 0.00000 0.00025 0.00025 1.17007 D5 -0.87766 0.00000 0.00000 0.00030 0.00030 -0.87736 D6 -2.97788 0.00000 0.00000 0.00030 0.00030 -2.97758 D7 -0.95427 0.00000 0.00000 0.00021 0.00021 -0.95406 D8 -3.00176 0.00000 0.00000 0.00027 0.00027 -3.00149 D9 1.18121 0.00000 0.00000 0.00026 0.00026 1.18147 D10 1.08878 0.00000 0.00000 -0.00015 -0.00015 1.08863 D11 -2.06924 0.00000 0.00000 -0.00003 -0.00003 -2.06927 D12 -3.13578 0.00000 0.00000 -0.00012 -0.00012 -3.13590 D13 -0.01061 0.00000 0.00000 0.00000 0.00000 -0.01061 D14 -1.01594 0.00000 0.00000 -0.00011 -0.00011 -1.01605 D15 2.10923 0.00000 0.00000 0.00001 0.00001 2.10924 D16 1.09014 0.00000 0.00000 0.00004 0.00004 1.09017 D17 -2.04567 0.00000 0.00000 -0.00005 -0.00005 -2.04572 D18 -3.06848 0.00000 0.00000 0.00004 0.00004 -3.06844 D19 0.07890 0.00000 0.00000 -0.00005 -0.00005 0.07885 D20 -1.00390 0.00000 0.00000 0.00007 0.00007 -1.00383 D21 2.14348 0.00000 0.00000 -0.00002 -0.00002 2.14346 D22 0.01152 -0.00001 0.00000 -0.00023 -0.00023 0.01129 D23 -3.13163 0.00000 0.00000 -0.00018 -0.00018 -3.13181 D24 3.13602 0.00000 0.00000 -0.00011 -0.00011 3.13591 D25 -0.00713 0.00000 0.00000 -0.00006 -0.00006 -0.00719 D26 -0.00587 0.00000 0.00000 0.00003 0.00003 -0.00584 D27 3.13898 0.00000 0.00000 0.00003 0.00003 3.13900 D28 -3.14144 0.00000 0.00000 -0.00007 -0.00007 -3.14151 D29 0.00340 0.00000 0.00000 -0.00007 -0.00007 0.00334 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000397 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-4.203933D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0844 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5533 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5084 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5093 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0751 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3163 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0773 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3165 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0748 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0735 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5335 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6432 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7254 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.32 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.7425 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.7742 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.1899 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.4595 -DE/DX = 0.0 ! ! A9 A(1,4,9) 111.8682 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8767 -DE/DX = 0.0 ! ! A11 A(5,4,9) 110.2805 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.065 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.5467 -DE/DX = 0.0 ! ! A14 A(1,7,11) 124.5323 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.9144 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.2961 -DE/DX = 0.0 ! ! A17 A(4,9,14) 125.0293 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.6738 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.9618 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.7758 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2623 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.7807 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8436 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3755 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -175.8965 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 66.7913 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) -53.5423 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 67.0257 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -50.2865 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) -170.6201 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -54.6759 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -171.9881 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) 67.6783 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 62.3826 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) -118.5585 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -179.6669 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) -0.6079 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -58.2091 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) 120.8498 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) 62.4602 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) -117.2082 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -175.8107 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) 4.5208 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) -57.5194 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) 122.8122 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) 0.6603 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) -179.4291 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 179.6807 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -0.4086 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) -0.3362 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) 179.85 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -179.9912 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 0.1951 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702853 0.958184 -0.262487 2 1 0 -0.536212 1.326091 -1.271846 3 1 0 -1.362783 1.659476 0.236040 4 6 0 0.659677 0.916480 0.482071 5 1 0 0.515503 0.482961 1.464685 6 1 0 1.010183 1.936412 0.615601 7 6 0 -1.352478 -0.402114 -0.317195 8 1 0 -0.772718 -1.174077 -0.790203 9 6 0 1.696998 0.135452 -0.287221 10 1 0 1.955508 0.539410 -1.251832 11 6 0 -2.537757 -0.683570 0.181385 12 1 0 -3.142832 0.061232 0.665495 13 1 0 -2.954545 -1.671255 0.125433 14 6 0 2.275890 -0.969749 0.132930 15 1 0 2.043515 -1.402192 1.088687 16 1 0 3.007516 -1.486166 -0.458961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087166 0.000000 3 H 1.084365 1.751595 0.000000 4 C 1.553253 2.161980 2.168621 0.000000 5 H 2.166414 3.050504 2.534110 1.083631 0.000000 6 H 2.159273 2.515211 2.419034 1.086713 1.754472 7 C 1.508448 2.136432 2.134556 2.535012 2.729067 8 H 2.197704 2.557099 3.070891 2.835642 3.080553 9 C 2.537082 2.715573 3.458137 1.509255 2.141464 10 H 2.867239 2.613032 3.805176 2.197221 3.075104 11 C 2.501850 3.186973 2.621720 3.588057 3.511417 12 H 2.760285 3.485344 2.430512 3.901816 3.768285 13 H 3.483468 4.096926 3.693198 4.459391 4.298311 14 C 3.570181 3.892582 4.490367 2.508367 2.642518 15 H 3.865176 4.435159 4.658721 2.767531 2.455605 16 H 4.447503 4.596475 5.429328 3.488638 3.713220 6 7 8 9 10 6 H 0.000000 7 C 3.452677 0.000000 8 H 3.850995 1.075074 0.000000 9 C 2.128441 3.096640 2.840309 0.000000 10 H 2.516458 3.564097 3.254590 1.077258 0.000000 11 C 4.431786 1.316315 2.073630 4.338610 4.872291 12 H 4.557008 2.094215 3.043433 4.933268 5.467894 13 H 5.382805 2.091233 2.417839 5.007127 5.558104 14 C 3.206362 3.699983 3.191855 1.316477 2.073107 15 H 3.526735 3.809124 3.393145 2.092259 3.042301 16 H 4.105857 4.494977 3.807531 2.092032 2.416262 11 12 13 14 15 11 C 0.000000 12 H 1.074806 0.000000 13 H 1.073482 1.824453 0.000000 14 C 4.822390 5.541579 5.277274 0.000000 15 H 4.725216 5.405451 5.097142 1.074466 0.000000 16 H 5.639526 6.440933 5.993492 1.073451 1.825257 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702853 0.958184 -0.262487 2 1 0 -0.536212 1.326091 -1.271846 3 1 0 -1.362783 1.659476 0.236040 4 6 0 0.659677 0.916480 0.482071 5 1 0 0.515503 0.482961 1.464685 6 1 0 1.010183 1.936412 0.615601 7 6 0 -1.352478 -0.402114 -0.317195 8 1 0 -0.772718 -1.174077 -0.790203 9 6 0 1.696998 0.135452 -0.287221 10 1 0 1.955508 0.539410 -1.251832 11 6 0 -2.537757 -0.683570 0.181385 12 1 0 -3.142832 0.061232 0.665495 13 1 0 -2.954545 -1.671255 0.125433 14 6 0 2.275890 -0.969749 0.132930 15 1 0 2.043515 -1.402192 1.088687 16 1 0 3.007516 -1.486166 -0.458961 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0072908 1.9302415 1.6596012 1|1|UNPC-TARDIS|FOpt|RHF|3-21G|C6H10|DOCTOR|07-Dec-2012|0||# opt hf/3- 21g geom=connectivity||Title Card Required||0,1|C,-0.702853,0.958184,- 0.262487|H,-0.536212,1.326091,-1.271846|H,-1.362783,1.659476,0.23604|C ,0.659677,0.91648,0.482071|H,0.515503,0.482961,1.464685|H,1.010183,1.9 36412,0.615601|C,-1.352478,-0.402114,-0.317195|H,-0.772718,-1.174077,- 0.790203|C,1.696998,0.135452,-0.287221|H,1.955508,0.53941,-1.251832|C, -2.537757,-0.68357,0.181385|H,-3.142832,0.061232,0.665495|H,-2.954545, -1.671255,0.125433|C,2.27589,-0.969749,0.13293|H,2.043515,-1.402192,1. 088687|H,3.007516,-1.486166,-0.458961||Version=IA32W-G09RevB.01|State= 1-A|HF=-231.6926612|RMSD=2.663e-009|RMSF=4.776e-006|Dipole=0.0624642,0 .1167846,-0.0203164|Quadrupole=-0.8531085,1.0884129,-0.2353044,-0.6618 96,-1.561981,-0.1214668|PG=C01 [X(C6H10)]||@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 13:03:36 2012.