Entering Link 1 = C:\G09W\l1.exe PID= 480. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Dec-2011 ****************************************** %mem=500MB %chk=\\icfs16.cc.ic.ac.uk\sp4109\Desktop\Computational Labs\Module 3\Cope\new\an ti4_sp4109.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 0.47355 1.55612 0. C 1.03115 0.14827 0.00018 H 0.85075 2.10616 -0.90244 H 0.84715 2.08671 0.91549 H 0.65397 -0.40175 0.9026 H 0.65391 -0.40195 -0.9021 C -1.06645 1.55612 0. C -1.78307 2.02595 1.01181 H -1.52304 1.13544 -0.90594 H -2.88134 2.02593 1.01182 H -1.32647 2.44664 1.91775 C 2.57115 0.1483 0.00011 C 3.28775 1.26389 -0.00008 H 3.02776 -0.85054 0.00021 H 4.38602 1.26391 -0.00015 H 2.83114 2.26273 -0.00018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5142 estimate D2E/DX2 ! ! R2 R(1,3) 1.1221 estimate D2E/DX2 ! ! R3 R(1,4) 1.1221 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.1221 estimate D2E/DX2 ! ! R6 R(2,6) 1.1221 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3259 estimate D2E/DX2 ! ! R9 R(7,9) 1.0983 estimate D2E/DX2 ! ! R10 R(8,10) 1.0983 estimate D2E/DX2 ! ! R11 R(8,11) 1.0983 estimate D2E/DX2 ! ! R12 R(12,13) 1.3259 estimate D2E/DX2 ! ! R13 R(12,14) 1.0983 estimate D2E/DX2 ! ! R14 R(13,15) 1.0983 estimate D2E/DX2 ! ! R15 R(13,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.3929 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.4766 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.6065 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.2056 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.6417 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4465 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.3931 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.3904 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.6054 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.0555 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.6438 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.643 estimate D2E/DX2 ! ! A13 A(1,7,8) 122.7159 estimate D2E/DX2 ! ! A14 A(1,7,9) 114.5661 estimate D2E/DX2 ! ! A15 A(8,7,9) 122.718 estimate D2E/DX2 ! ! A16 A(7,8,10) 122.7159 estimate D2E/DX2 ! ! A17 A(7,8,11) 122.718 estimate D2E/DX2 ! ! A18 A(10,8,11) 114.5661 estimate D2E/DX2 ! ! A19 A(2,12,13) 122.7159 estimate D2E/DX2 ! ! A20 A(2,12,14) 114.5661 estimate D2E/DX2 ! ! A21 A(13,12,14) 122.718 estimate D2E/DX2 ! ! A22 A(12,13,15) 122.7159 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.718 estimate D2E/DX2 ! ! A24 A(15,13,16) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.9995 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -63.0297 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 58.4834 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 62.1698 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 179.1406 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -59.3463 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -58.4866 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 58.4842 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 179.9973 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 114.9 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -65.0987 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -123.7303 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 56.271 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -5.1877 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 174.8135 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 0.0 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -179.9987 estimate D2E/DX2 ! ! D18 D(5,2,12,13) -121.3707 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 58.6306 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 121.3667 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -58.6321 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.9988 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0016 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.0002 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9998 estimate D2E/DX2 ! ! D26 D(2,12,13,15) -179.9988 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 0.0016 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 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 0.473555 1.556122 0.000000 2 6 0 1.031146 0.148271 0.000178 3 1 0 0.850749 2.106160 -0.902436 4 1 0 0.847148 2.086707 0.915492 5 1 0 0.653971 -0.401753 0.902596 6 1 0 0.653907 -0.401954 -0.902097 7 6 0 -1.066445 1.556122 0.000000 8 6 0 -1.783069 2.025947 1.011815 9 1 0 -1.523040 1.135436 -0.905939 10 1 0 -2.881336 2.025929 1.011823 11 1 0 -1.326474 2.446637 1.917752 12 6 0 2.571146 0.148300 0.000112 13 6 0 3.287749 1.263887 -0.000079 14 1 0 3.027759 -0.850542 0.000213 15 1 0 4.386015 1.263907 -0.000146 16 1 0 2.831136 2.262729 -0.000177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514250 0.000000 3 H 1.122144 2.163466 0.000000 4 H 1.122149 2.151555 1.818036 0.000000 5 H 2.163447 1.122117 3.096206 2.495980 0.000000 6 H 2.163416 1.122122 2.515826 3.087783 1.804693 7 C 1.540000 2.526249 2.189193 2.186661 2.758221 8 C 2.517311 3.531130 3.256960 2.632681 3.441630 9 H 2.232508 2.884338 2.564603 3.136928 3.220733 10 H 3.535505 4.456067 4.195149 3.730223 4.289984 11 H 2.776850 3.810242 3.579062 2.420477 3.614696 12 C 2.526233 1.540000 2.758183 2.750911 2.189200 13 C 2.829327 2.517311 2.731784 2.733466 3.244374 14 H 3.509415 2.232508 3.781037 3.770973 2.578871 15 H 3.923358 3.535505 3.744546 3.746862 4.185394 16 H 2.461195 2.776850 2.181861 2.192177 3.557318 6 7 8 9 10 6 H 0.000000 7 C 2.758161 0.000000 8 C 3.936573 1.325916 0.000000 9 H 2.665085 1.098263 2.130353 0.000000 10 H 4.696343 2.130336 1.098267 2.513117 0.000000 11 H 4.470786 2.130353 1.098263 3.119474 1.848052 12 C 2.189193 3.900517 4.848534 4.307867 5.854793 13 C 3.244346 4.363990 5.226649 4.897016 6.297798 14 H 2.578870 4.749162 5.695752 5.047276 6.649424 15 H 4.185360 5.460285 6.297807 5.979456 7.376933 16 H 3.557291 3.961115 4.729807 4.588032 5.806250 11 12 13 14 15 11 H 0.000000 12 C 4.914381 0.000000 13 C 5.134981 1.325916 0.000000 14 H 5.788583 1.098263 2.130353 0.000000 15 H 6.140824 2.130336 1.098267 2.513117 0.000000 16 H 4.582357 2.130353 1.098263 3.119474 1.848052 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 -0.351115 -0.282274 0.299186 2 6 0 0.539159 0.875796 -0.099862 3 1 0 -0.004903 -0.696671 1.282863 4 1 0 -0.253705 -1.088879 -0.474841 5 1 0 0.192965 1.290179 -1.083519 6 1 0 0.441410 1.698755 0.656670 7 6 0 -1.825802 0.147698 0.408829 8 6 0 -2.770253 -0.319610 -0.395961 9 1 0 -2.031825 0.872759 1.207593 10 1 0 -3.821938 -0.012957 -0.317780 11 1 0 -2.564230 -1.044674 -1.194722 12 6 0 2.013848 0.445812 -0.209434 13 6 0 2.417708 -0.795276 0.024344 14 1 0 2.703909 1.250410 -0.496871 15 1 0 3.469400 -1.101919 -0.053781 16 1 0 1.727647 -1.599875 0.311776 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6155398 1.5959996 1.4892869 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 214.7780477986 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) = -231.681000921 A.U. after 12 cycles Convg = 0.3670D-08 -V/T = 2.0039 ********************************************************************** 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 -- -11.18113 -11.18027 -11.17765 -11.17498 -11.16593 Alpha occ. eigenvalues -- -11.16447 -1.09738 -1.04422 -0.96688 -0.86281 Alpha occ. eigenvalues -- -0.75920 -0.73076 -0.65052 -0.63482 -0.59663 Alpha occ. eigenvalues -- -0.58960 -0.55806 -0.50381 -0.49223 -0.47694 Alpha occ. eigenvalues -- -0.45579 -0.36421 -0.35924 Alpha virt. eigenvalues -- 0.18728 0.18909 0.27454 0.28526 0.29467 Alpha virt. eigenvalues -- 0.31033 0.32640 0.33662 0.35886 0.37006 Alpha virt. eigenvalues -- 0.37563 0.39600 0.42743 0.51228 0.51921 Alpha virt. eigenvalues -- 0.59719 0.60933 0.88461 0.91256 0.93278 Alpha virt. eigenvalues -- 0.96837 0.97520 0.99247 1.03531 1.07005 Alpha virt. eigenvalues -- 1.08021 1.09843 1.11547 1.12094 1.13928 Alpha virt. eigenvalues -- 1.16490 1.19134 1.27043 1.30908 1.31491 Alpha virt. eigenvalues -- 1.33584 1.37509 1.37892 1.38356 1.40743 Alpha virt. eigenvalues -- 1.42619 1.52583 1.60105 1.65246 1.67855 Alpha virt. eigenvalues -- 1.71508 1.74906 1.99365 2.07310 2.21010 Alpha virt. eigenvalues -- 2.61738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.467540 0.220584 0.384798 0.390320 -0.044625 -0.046785 2 C 0.220584 5.461810 -0.050831 -0.047889 0.380417 0.381832 3 H 0.384798 -0.050831 0.513835 -0.022749 0.003252 -0.002244 4 H 0.390320 -0.047889 -0.022749 0.504910 -0.002261 0.003235 5 H -0.044625 0.380417 0.003252 -0.002261 0.508371 -0.025184 6 H -0.046785 0.381832 -0.002244 0.003235 -0.025184 0.522091 7 C 0.288291 -0.084927 -0.042210 -0.045607 -0.000079 -0.000509 8 C -0.082080 0.001242 0.000729 0.002136 0.000869 0.000201 9 H -0.039488 0.000205 -0.000185 0.001837 0.000209 0.001411 10 H 0.002578 -0.000072 -0.000053 0.000065 -0.000010 0.000000 11 H -0.002442 0.000122 0.000080 0.002152 0.000074 0.000002 12 C -0.075421 0.277814 0.000185 -0.000508 -0.041810 -0.042950 13 C -0.013078 -0.077349 -0.000489 -0.000182 0.000971 0.001089 14 H 0.002260 -0.038289 -0.000009 0.000000 -0.000542 -0.000589 15 H 0.000125 0.002483 -0.000005 -0.000004 -0.000041 -0.000042 16 H -0.001108 -0.003588 0.000055 -0.000039 0.000082 0.000080 7 8 9 10 11 12 1 C 0.288291 -0.082080 -0.039488 0.002578 -0.002442 -0.075421 2 C -0.084927 0.001242 0.000205 -0.000072 0.000122 0.277814 3 H -0.042210 0.000729 -0.000185 -0.000053 0.000080 0.000185 4 H -0.045607 0.002136 0.001837 0.000065 0.002152 -0.000508 5 H -0.000079 0.000869 0.000209 -0.000010 0.000074 -0.041810 6 H -0.000509 0.000201 0.001411 0.000000 0.000002 -0.042950 7 C 5.246952 0.544835 0.393087 -0.048002 -0.051470 0.004177 8 C 0.544835 5.192415 -0.034515 0.390412 0.397115 -0.000042 9 H 0.393087 -0.034515 0.457220 -0.001818 0.001893 -0.000045 10 H -0.048002 0.390412 -0.001818 0.474870 -0.023130 0.000001 11 H -0.051470 0.397115 0.001893 -0.023130 0.471547 -0.000005 12 C 0.004177 -0.000042 -0.000045 0.000001 -0.000005 5.241658 13 C 0.000128 -0.000002 -0.000002 0.000000 -0.000001 0.541737 14 H -0.000034 0.000000 0.000000 0.000000 0.000000 0.398760 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.045750 16 H 0.000147 -0.000005 -0.000001 0.000000 0.000000 -0.050139 13 14 15 16 1 C -0.013078 0.002260 0.000125 -0.001108 2 C -0.077349 -0.038289 0.002483 -0.003588 3 H -0.000489 -0.000009 -0.000005 0.000055 4 H -0.000182 0.000000 -0.000004 -0.000039 5 H 0.000971 -0.000542 -0.000041 0.000082 6 H 0.001089 -0.000589 -0.000042 0.000080 7 C 0.000128 -0.000034 -0.000001 0.000147 8 C -0.000002 0.000000 0.000000 -0.000005 9 H -0.000002 0.000000 0.000000 -0.000001 10 H 0.000000 0.000000 0.000000 0.000000 11 H -0.000001 0.000000 0.000000 0.000000 12 C 0.541737 0.398760 -0.045750 -0.050139 13 C 5.221993 -0.036117 0.391301 0.398605 14 H -0.036117 0.453279 -0.002089 0.001740 15 H 0.391301 -0.002089 0.468723 -0.023032 16 H 0.398605 0.001740 -0.023032 0.466283 Mulliken atomic charges: 1 1 C -0.451468 2 C -0.423563 3 H 0.215839 4 H 0.214583 5 H 0.220308 6 H 0.208362 7 C -0.204777 8 C -0.413311 9 H 0.220192 10 H 0.205159 11 H 0.204062 12 C -0.207662 13 C -0.428604 14 H 0.221629 15 H 0.208330 16 H 0.210920 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021046 2 C 0.005107 7 C 0.015416 8 C -0.004090 12 C 0.013967 13 C -0.009354 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 836.2085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0494 Y= 0.2548 Z= 0.0352 Tot= 0.2619 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7023 YY= -38.2915 ZZ= -40.4232 XY= -0.2343 XZ= -0.0149 YZ= 0.8828 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4367 YY= 0.8475 ZZ= -1.2842 XY= -0.2343 XZ= -0.0149 YZ= 0.8828 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2929 YYY= 0.0234 ZZZ= 0.7646 XYY= 4.6770 XXY= 1.5873 XXZ= -4.0396 XZZ= -3.9882 YZZ= 0.8639 YYZ= -0.0250 XYZ= -5.5644 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -865.5150 YYYY= -154.0248 ZZZZ= -84.9269 XXXY= -10.6947 XXXZ= 0.7700 YYYX= -0.5911 YYYZ= 1.7885 ZZZX= 0.8098 ZZZY= 1.8655 XXYY= -177.9381 XXZZ= -180.7179 YYZZ= -37.7772 XXYZ= 5.5544 YYXZ= 0.7628 ZZXY= 1.9603 N-N= 2.147780477986D+02 E-N=-9.673234612773D+02 KE= 2.307804618007D+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 -0.009834439 0.028857779 0.003824310 2 6 0.002756817 -0.026599537 -0.001254128 3 1 -0.009739068 -0.010746152 0.019250912 4 1 -0.010537242 -0.008872830 -0.021194038 5 1 0.008572307 0.010317831 -0.018970591 6 1 0.009209417 0.008729913 0.018318077 7 6 0.008165272 0.003179896 0.001137101 8 6 -0.009192683 0.000299855 0.001866214 9 1 0.002485902 0.006676717 0.015027123 10 1 0.017008385 -0.001362790 -0.002091870 11 1 -0.004106228 -0.006756171 -0.015397758 12 6 -0.005818850 -0.002834759 -0.000646030 13 6 0.011707281 0.003441006 0.000020321 14 1 -0.002377504 0.017281738 0.000076882 15 1 -0.017259676 -0.003086328 0.000052063 16 1 0.008960308 -0.018526171 -0.000018588 ------------------------------------------------------------------- Cartesian Forces: Max 0.028857779 RMS 0.011348094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025727276 RMS 0.010146658 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00577 0.01477 0.01477 Eigenvalues --- 0.03069 0.03069 0.03069 0.03069 0.04192 Eigenvalues --- 0.04243 0.05481 0.05528 0.09048 0.09102 Eigenvalues --- 0.12667 0.12697 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21934 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.30927 Eigenvalues --- 0.31347 0.31347 0.31350 0.31350 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.60481 0.60481 RFO step: Lambda=-2.29471142D-02 EMin= 2.36824099D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15491645 RMS(Int)= 0.00639234 Iteration 2 RMS(Cart)= 0.00958947 RMS(Int)= 0.00038008 Iteration 3 RMS(Cart)= 0.00002446 RMS(Int)= 0.00037979 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86152 0.01628 0.00000 0.04901 0.04901 2.91053 R2 2.12055 -0.02402 0.00000 -0.07141 -0.07141 2.04914 R3 2.12055 -0.02499 0.00000 -0.07430 -0.07430 2.04626 R4 2.91018 -0.01436 0.00000 -0.04660 -0.04660 2.86357 R5 2.12049 -0.02320 0.00000 -0.06894 -0.06894 2.05155 R6 2.12050 -0.02211 0.00000 -0.06570 -0.06570 2.05480 R7 2.91018 -0.00479 0.00000 -0.01554 -0.01554 2.89464 R8 2.50562 -0.01670 0.00000 -0.02660 -0.02660 2.47902 R9 2.07542 -0.01599 0.00000 -0.04420 -0.04420 2.03122 R10 2.07542 -0.01701 0.00000 -0.04702 -0.04702 2.02840 R11 2.07542 -0.01700 0.00000 -0.04699 -0.04699 2.02843 R12 2.50562 -0.01345 0.00000 -0.02142 -0.02142 2.48420 R13 2.07542 -0.01671 0.00000 -0.04619 -0.04619 2.02923 R14 2.07542 -0.01726 0.00000 -0.04772 -0.04772 2.02770 R15 2.07542 -0.02057 0.00000 -0.05688 -0.05688 2.01853 A1 1.90927 0.00099 0.00000 0.00622 0.00612 1.91538 A2 1.89327 0.00350 0.00000 0.03047 0.03043 1.92370 A3 1.94790 -0.00087 0.00000 -0.00296 -0.00294 1.94496 A4 1.88854 -0.00080 0.00000 -0.00563 -0.00598 1.88256 A5 1.91361 -0.00113 0.00000 -0.01616 -0.01620 1.89741 A6 1.91020 -0.00166 0.00000 -0.01159 -0.01168 1.89852 A7 1.90927 -0.00654 0.00000 -0.01912 -0.01892 1.89035 A8 1.90922 -0.00487 0.00000 -0.00702 -0.00682 1.90240 A9 1.94788 0.02573 0.00000 0.11436 0.11405 2.06193 A10 1.86847 0.00272 0.00000 -0.01694 -0.01830 1.85017 A11 1.91365 -0.00839 0.00000 -0.03476 -0.03569 1.87796 A12 1.91363 -0.00964 0.00000 -0.04204 -0.04349 1.87014 A13 2.14180 0.00630 0.00000 0.02595 0.02593 2.16773 A14 1.99956 0.00159 0.00000 0.01297 0.01295 2.01251 A15 2.14183 -0.00790 0.00000 -0.03892 -0.03894 2.10289 A16 2.14180 -0.00117 0.00000 -0.00638 -0.00638 2.13541 A17 2.14183 -0.00279 0.00000 -0.01527 -0.01527 2.12656 A18 1.99956 0.00396 0.00000 0.02165 0.02165 2.02121 A19 2.14180 0.02261 0.00000 0.09306 0.09306 2.23485 A20 1.99956 -0.00609 0.00000 -0.01804 -0.01804 1.98152 A21 2.14183 -0.01652 0.00000 -0.07502 -0.07502 2.06681 A22 2.14180 -0.00458 0.00000 -0.02503 -0.02503 2.11677 A23 2.14183 0.00275 0.00000 0.01505 0.01505 2.15688 A24 1.99956 0.00183 0.00000 0.00998 0.00998 2.00954 D1 3.14158 0.00263 0.00000 0.02673 0.02699 -3.11461 D2 -1.10008 -0.00064 0.00000 -0.00871 -0.00905 -1.10913 D3 1.02073 0.00077 0.00000 0.00854 0.00882 1.02955 D4 1.08507 0.00102 0.00000 0.01248 0.01264 1.09770 D5 3.12659 -0.00225 0.00000 -0.02296 -0.02341 3.10318 D6 -1.03579 -0.00084 0.00000 -0.00571 -0.00554 -1.04132 D7 -1.02078 0.00131 0.00000 0.00867 0.00884 -1.01195 D8 1.02074 -0.00195 0.00000 -0.02677 -0.02721 0.99353 D9 3.14155 -0.00054 0.00000 -0.00952 -0.00934 3.13221 D10 2.00538 0.00075 0.00000 0.00632 0.00620 2.01158 D11 -1.13619 0.00117 0.00000 0.01757 0.01760 -1.11859 D12 -2.15950 0.00065 0.00000 0.00121 0.00109 -2.15842 D13 0.98211 0.00108 0.00000 0.01246 0.01249 0.99460 D14 -0.09054 -0.00198 0.00000 -0.02222 -0.02219 -0.11274 D15 3.05107 -0.00156 0.00000 -0.01096 -0.01079 3.04028 D16 0.00000 -0.00040 0.00000 -0.00308 -0.00286 -0.00286 D17 -3.14157 -0.00046 0.00000 -0.00483 -0.00464 3.13697 D18 -2.11832 -0.00340 0.00000 -0.03068 -0.02982 -2.14813 D19 1.02330 -0.00347 0.00000 -0.03244 -0.03160 0.99170 D20 2.11825 0.00386 0.00000 0.03483 0.03378 2.15203 D21 -1.02332 0.00379 0.00000 0.03307 0.03200 -0.99132 D22 -3.14157 0.00054 0.00000 0.01187 0.01176 -3.12981 D23 0.00003 0.00054 0.00000 0.01190 0.01180 0.01183 D24 0.00000 0.00008 0.00000 -0.00030 -0.00020 -0.00020 D25 -3.14159 0.00008 0.00000 -0.00027 -0.00016 3.14143 D26 -3.14157 -0.00008 0.00000 -0.00177 -0.00175 3.13986 D27 0.00003 -0.00005 0.00000 -0.00128 -0.00126 -0.00123 D28 0.00000 -0.00001 0.00000 0.00012 0.00010 0.00010 D29 -3.14159 0.00002 0.00000 0.00062 0.00060 -3.14099 Item Value Threshold Converged? Maximum Force 0.025727 0.000450 NO RMS Force 0.010147 0.000300 NO Maximum Displacement 0.625939 0.001800 NO RMS Displacement 0.151678 0.001200 NO Predicted change in Energy=-1.243268D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.400210 1.650778 0.015130 2 6 0 1.058373 0.258300 0.015254 3 1 0 0.706145 2.200463 -0.868092 4 1 0 0.717114 2.214593 0.883584 5 1 0 0.715497 -0.280902 0.892921 6 1 0 0.697026 -0.304120 -0.842328 7 6 0 -1.111660 1.548777 0.024858 8 6 0 -1.872422 1.963970 1.009632 9 1 0 -1.546960 1.091570 -0.845102 10 1 0 -2.941258 1.867288 0.989810 11 1 0 -1.460987 2.423259 1.888241 12 6 0 2.588104 0.182275 -0.006719 13 6 0 3.448445 1.175966 -0.029338 14 1 0 2.967586 -0.822240 -0.000678 15 1 0 4.506332 0.996848 -0.041692 16 1 0 3.162368 2.205083 -0.036374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540187 0.000000 3 H 1.084357 2.162490 0.000000 4 H 1.082833 2.167381 1.751767 0.000000 5 H 2.145066 1.085634 3.042766 2.495513 0.000000 6 H 2.155217 1.087352 2.504732 3.053374 1.735503 7 C 1.515338 2.524771 2.127550 2.127236 2.727592 8 C 2.500396 3.533788 3.198560 2.604687 3.427885 9 H 2.200950 2.867457 2.511305 3.061954 3.165930 10 H 3.487446 4.419915 4.106866 3.676355 4.242165 11 H 2.751240 3.813437 3.513327 2.407696 3.611126 12 C 2.635121 1.531777 2.890816 2.902337 2.128507 13 C 3.085314 2.560575 3.045212 3.061429 3.231414 14 H 3.564757 2.193835 3.873404 3.881868 2.482634 15 H 4.158256 3.526630 4.071001 4.086223 4.108111 16 H 2.817699 2.866954 2.593224 2.612601 3.609832 6 7 8 9 10 6 H 0.000000 7 C 2.730674 0.000000 8 C 3.895645 1.311840 0.000000 9 H 2.642618 1.074874 2.075342 0.000000 10 H 4.616151 2.092847 1.073382 2.431606 0.000000 11 H 4.421722 2.087809 1.073397 3.041702 1.818649 12 C 2.123912 3.944183 4.909552 4.316070 5.865678 13 C 3.228300 4.575640 5.478325 5.062279 6.507296 14 H 2.476342 4.718328 5.675330 4.975625 6.567272 15 H 4.104187 5.645431 6.536751 6.107109 7.568901 16 H 3.608819 4.324558 5.147949 4.906294 6.198501 11 12 13 14 15 11 H 0.000000 12 C 5.000802 0.000000 13 C 5.416214 1.314580 0.000000 14 H 5.806336 1.073822 2.055450 0.000000 15 H 6.431810 2.084311 1.073015 2.382961 0.000000 16 H 5.012700 2.102953 1.068162 3.033793 1.807235 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 -0.438271 -0.360038 0.305289 2 6 0 0.525464 0.781282 -0.069917 3 1 0 -0.154272 -0.778888 1.264320 4 1 0 -0.385698 -1.151724 -0.431594 5 1 0 0.204203 1.201046 -1.018175 6 1 0 0.428334 1.581075 0.660311 7 6 0 -1.869460 0.130041 0.393431 8 6 0 -2.833915 -0.262968 -0.404250 9 1 0 -2.061020 0.852457 1.165942 10 1 0 -3.836239 0.112114 -0.321739 11 1 0 -2.666980 -0.982863 -1.182752 12 6 0 2.017784 0.456971 -0.188829 13 6 0 2.612307 -0.701122 -0.005840 14 1 0 2.620533 1.304045 -0.457628 15 1 0 3.673992 -0.806598 -0.120121 16 1 0 2.093687 -1.595658 0.262133 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8155859 1.4944277 1.4147881 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 214.1532624561 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 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) = -231.689863209 A.U. after 13 cycles Convg = 0.2064D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001000681 0.004215577 0.000280107 2 6 0.006276518 -0.006455138 -0.000139587 3 1 0.002117071 0.000109492 -0.001035731 4 1 0.002348528 -0.000092457 0.000538984 5 1 -0.000550394 -0.000288787 0.000804591 6 1 -0.000917287 0.000175383 -0.000497996 7 6 0.007095731 -0.003197084 -0.002926722 8 6 -0.004482693 0.001205879 0.003795217 9 1 -0.001605216 -0.000508615 -0.000612495 10 1 -0.000069216 -0.000196809 -0.001038763 11 1 0.000830573 0.000330310 0.000698840 12 6 -0.009804452 0.004287181 0.000133696 13 6 0.001038402 0.000622046 -0.000021348 14 1 -0.000291737 -0.002462888 0.000029472 15 1 0.000448083 -0.001188017 -0.000024341 16 1 -0.003434591 0.003443927 0.000016077 ------------------------------------------------------------------- Cartesian Forces: Max 0.009804452 RMS 0.002782351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013820061 RMS 0.002978233 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.86D-03 DEPred=-1.24D-02 R= 7.13D-01 SS= 1.41D+00 RLast= 2.91D-01 DXNew= 5.0454D-01 8.7302D-01 Trust test= 7.13D-01 RLast= 2.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00577 0.01427 0.01436 Eigenvalues --- 0.03069 0.03069 0.03069 0.03070 0.03533 Eigenvalues --- 0.04240 0.05406 0.05457 0.09191 0.10212 Eigenvalues --- 0.12666 0.13377 0.15760 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21529 0.21976 Eigenvalues --- 0.22005 0.25340 0.26649 0.28689 0.30971 Eigenvalues --- 0.31344 0.31348 0.31350 0.32490 0.33762 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.38170 Eigenvalues --- 0.60410 0.61358 RFO step: Lambda=-1.33706223D-03 EMin= 2.36823964D-03 Quartic linear search produced a step of -0.16711. Iteration 1 RMS(Cart)= 0.05153398 RMS(Int)= 0.00056934 Iteration 2 RMS(Cart)= 0.00099777 RMS(Int)= 0.00003878 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00003878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91053 -0.00140 -0.00819 0.00710 -0.00109 2.90944 R2 2.04914 0.00150 0.01193 -0.01188 0.00006 2.04919 R3 2.04626 0.00107 0.01242 -0.01364 -0.00123 2.04503 R4 2.86357 -0.00161 0.00779 -0.01497 -0.00718 2.85639 R5 2.05155 0.00097 0.01152 -0.01273 -0.00121 2.05034 R6 2.05480 0.00061 0.01098 -0.01297 -0.00199 2.05281 R7 2.89464 -0.01226 0.00260 -0.03908 -0.03649 2.85815 R8 2.47902 0.00518 0.00444 0.00112 0.00556 2.48458 R9 2.03122 0.00136 0.00739 -0.00649 0.00089 2.03211 R10 2.02840 0.00011 0.00786 -0.01020 -0.00234 2.02606 R11 2.02843 0.00103 0.00785 -0.00792 -0.00007 2.02836 R12 2.48420 0.00090 0.00358 -0.00359 -0.00001 2.48419 R13 2.02923 0.00220 0.00772 -0.00488 0.00284 2.03207 R14 2.02770 0.00064 0.00797 -0.00904 -0.00107 2.02664 R15 2.01853 0.00424 0.00951 -0.00227 0.00724 2.02577 A1 1.91538 -0.00018 -0.00102 -0.00694 -0.00792 1.90746 A2 1.92370 -0.00034 -0.00508 -0.00096 -0.00597 1.91773 A3 1.94496 -0.00348 0.00049 -0.01381 -0.01329 1.93167 A4 1.88256 -0.00050 0.00100 -0.00220 -0.00132 1.88124 A5 1.89741 0.00204 0.00271 0.00898 0.01158 1.90899 A6 1.89852 0.00259 0.00195 0.01559 0.01748 1.91601 A7 1.89035 0.00369 0.00316 0.00719 0.01031 1.90066 A8 1.90240 0.00315 0.00114 0.00503 0.00607 1.90847 A9 2.06193 -0.01382 -0.01906 -0.03152 -0.05060 2.01133 A10 1.85017 -0.00156 0.00306 0.00667 0.00971 1.85988 A11 1.87796 0.00456 0.00596 0.00852 0.01453 1.89248 A12 1.87014 0.00496 0.00727 0.00775 0.01502 1.88516 A13 2.16773 0.00143 -0.00433 0.01105 0.00672 2.17445 A14 2.01251 0.00047 -0.00216 0.00615 0.00398 2.01649 A15 2.10289 -0.00189 0.00651 -0.01718 -0.01067 2.09222 A16 2.13541 -0.00106 0.00107 -0.00683 -0.00577 2.12964 A17 2.12656 0.00006 0.00255 -0.00299 -0.00044 2.12612 A18 2.02121 0.00100 -0.00362 0.00982 0.00620 2.02741 A19 2.23485 -0.00652 -0.01555 -0.00418 -0.01973 2.21512 A20 1.98152 0.00210 0.00301 0.00221 0.00523 1.98674 A21 2.06681 0.00442 0.01254 0.00197 0.01450 2.08132 A22 2.11677 0.00012 0.00418 -0.00473 -0.00055 2.11622 A23 2.15688 -0.00247 -0.00251 -0.00953 -0.01204 2.14484 A24 2.00954 0.00235 -0.00167 0.01426 0.01259 2.02213 D1 -3.11461 -0.00132 -0.00451 -0.01659 -0.02115 -3.13576 D2 -1.10913 0.00046 0.00151 -0.00224 -0.00072 -1.10985 D3 1.02955 -0.00046 -0.00147 -0.01104 -0.01254 1.01701 D4 1.09770 -0.00040 -0.00211 -0.00902 -0.01115 1.08655 D5 3.10318 0.00138 0.00391 0.00533 0.00928 3.11246 D6 -1.04132 0.00046 0.00093 -0.00347 -0.00254 -1.04386 D7 -1.01195 -0.00113 -0.00148 -0.01889 -0.02038 -1.03233 D8 0.99353 0.00065 0.00455 -0.00454 0.00005 0.99358 D9 3.13221 -0.00027 0.00156 -0.01334 -0.01177 3.12044 D10 2.01158 0.00006 -0.00104 0.00150 0.00049 2.01207 D11 -1.11859 0.00001 -0.00294 -0.00015 -0.00310 -1.12169 D12 -2.15842 -0.00101 -0.00018 -0.00993 -0.01018 -2.16860 D13 0.99460 -0.00105 -0.00209 -0.01158 -0.01377 0.98083 D14 -0.11274 0.00098 0.00371 0.00110 0.00491 -0.10783 D15 3.04028 0.00093 0.00180 -0.00055 0.00132 3.04160 D16 -0.00286 0.00011 0.00048 -0.00044 0.00001 -0.00285 D17 3.13697 0.00013 0.00078 0.00049 0.00124 3.13821 D18 -2.14813 0.00130 0.00498 0.00553 0.01048 -2.13765 D19 0.99170 0.00132 0.00528 0.00646 0.01170 1.00340 D20 2.15203 -0.00146 -0.00565 -0.00993 -0.01552 2.13651 D21 -0.99132 -0.00144 -0.00535 -0.00900 -0.01429 -1.00561 D22 -3.12981 -0.00027 -0.00197 -0.00629 -0.00823 -3.13804 D23 0.01183 -0.00009 -0.00197 -0.00157 -0.00352 0.00831 D24 -0.00020 -0.00021 0.00003 -0.00440 -0.00440 -0.00460 D25 3.14143 -0.00003 0.00003 0.00032 0.00032 -3.14143 D26 3.13986 0.00004 0.00029 0.00105 0.00134 3.14120 D27 -0.00123 0.00001 0.00021 0.00055 0.00076 -0.00047 D28 0.00010 0.00002 -0.00002 0.00009 0.00007 0.00017 D29 -3.14099 0.00000 -0.00010 -0.00041 -0.00051 -3.14150 Item Value Threshold Converged? Maximum Force 0.013820 0.000450 NO RMS Force 0.002978 0.000300 NO Maximum Displacement 0.229198 0.001800 NO RMS Displacement 0.052130 0.001200 NO Predicted change in Energy=-9.739389D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434950 1.631692 0.025066 2 6 0 1.050837 0.220641 0.021289 3 1 0 0.768453 2.170469 -0.854928 4 1 0 0.773317 2.178529 0.895468 5 1 0 0.708514 -0.314591 0.900809 6 1 0 0.682631 -0.330437 -0.839401 7 6 0 -1.074646 1.555128 0.024069 8 6 0 -1.843946 1.976179 1.003634 9 1 0 -1.515827 1.113462 -0.851524 10 1 0 -2.912427 1.898650 0.960824 11 1 0 -1.436962 2.421758 1.891286 12 6 0 2.562404 0.176759 -0.007000 13 6 0 3.381870 1.204376 -0.031177 14 1 0 2.968270 -0.819029 -0.005796 15 1 0 4.445394 1.067568 -0.049831 16 1 0 3.041082 2.220754 -0.033682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539609 0.000000 3 H 1.084387 2.156230 0.000000 4 H 1.082184 2.162066 1.750421 0.000000 5 H 2.151693 1.084995 3.043309 2.493967 0.000000 6 H 2.158380 1.086301 2.502427 3.051705 1.740474 7 C 1.511537 2.509689 2.132673 2.136102 2.728402 8 C 2.503923 3.525149 3.211951 2.627301 3.431217 9 H 2.200569 2.854241 2.516985 3.070265 3.171387 10 H 3.485949 4.405212 4.113358 3.696932 4.244201 11 H 2.758811 3.811948 3.531104 2.436421 3.615483 12 C 2.577580 1.512469 2.812849 2.832378 2.121898 13 C 2.978271 2.530653 2.905486 2.934653 3.212894 14 H 3.524868 2.181329 3.807535 3.823015 2.486541 15 H 4.050618 3.499338 3.922304 3.951199 4.096139 16 H 2.672521 2.822154 2.416985 2.451094 3.569611 6 7 8 9 10 6 H 0.000000 7 C 2.718264 0.000000 8 C 3.885981 1.314783 0.000000 9 H 2.630249 1.075347 2.072089 0.000000 10 H 4.597182 2.091162 1.072145 2.419011 0.000000 11 H 4.418587 2.090173 1.073360 3.039879 1.821098 12 C 2.117471 3.889601 4.865718 4.268794 5.820254 13 C 3.208546 4.470639 5.382904 4.966756 6.409700 14 H 2.481484 4.688569 5.655931 4.955492 6.550017 15 H 4.090993 5.542023 6.441363 6.015062 7.473262 16 H 3.566518 4.169606 4.999934 4.760292 6.044590 11 12 13 14 15 11 H 0.000000 12 C 4.963712 0.000000 13 C 5.329073 1.314575 0.000000 14 H 5.788583 1.075324 2.065401 0.000000 15 H 6.340653 2.083514 1.072450 2.396474 0.000000 16 H 4.878400 2.099467 1.071991 3.040783 1.817193 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 -0.403527 -0.355104 0.286788 2 6 0 0.530407 0.813987 -0.075692 3 1 0 -0.091703 -0.782463 1.233373 4 1 0 -0.332054 -1.129954 -0.465290 5 1 0 0.209321 1.240440 -1.020285 6 1 0 0.429964 1.598912 0.668521 7 6 0 -1.834322 0.119481 0.397867 8 6 0 -2.811084 -0.262674 -0.394944 9 1 0 -2.029288 0.823411 1.187070 10 1 0 -3.812286 0.103414 -0.280627 11 1 0 -2.651577 -0.963524 -1.192106 12 6 0 1.996358 0.458276 -0.185319 13 6 0 2.537457 -0.725662 -0.001996 14 1 0 2.627280 1.290226 -0.442459 15 1 0 3.594392 -0.876150 -0.103935 16 1 0 1.964213 -1.594136 0.255512 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5742029 1.5435899 1.4534282 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 215.5426549480 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 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) = -231.690907851 A.U. after 11 cycles Convg = 0.4621D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002853941 -0.000213388 -0.000111558 2 6 0.002691391 -0.000441455 -0.000137696 3 1 0.000511748 0.000149612 -0.001080375 4 1 0.000508080 0.000203514 0.001146447 5 1 -0.001105230 -0.000250399 0.000781250 6 1 -0.001270465 -0.000245274 -0.000628871 7 6 0.002036198 0.001160601 -0.000333511 8 6 -0.000756660 0.000281785 0.000686747 9 1 -0.000561245 -0.000509792 -0.000823404 10 1 -0.000938310 -0.000493783 -0.000207152 11 1 0.000504237 0.000482939 0.000718434 12 6 -0.001829412 -0.000956074 -0.000003742 13 6 0.001321228 0.001273533 -0.000044994 14 1 0.001405992 -0.000684432 0.000015388 15 1 0.000777677 -0.000220373 -0.000013730 16 1 -0.000441288 0.000462985 0.000036767 ------------------------------------------------------------------- Cartesian Forces: Max 0.002853941 RMS 0.000957226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002218900 RMS 0.000676059 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.04D-03 DEPred=-9.74D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 9.55D-02 DXNew= 8.4853D-01 2.8648D-01 Trust test= 1.07D+00 RLast= 9.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00577 0.01426 0.01435 Eigenvalues --- 0.03069 0.03069 0.03069 0.03079 0.03822 Eigenvalues --- 0.04319 0.05495 0.05513 0.08816 0.09606 Eigenvalues --- 0.12583 0.13083 0.15450 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16228 0.21533 0.21990 Eigenvalues --- 0.22122 0.25021 0.27989 0.29527 0.31343 Eigenvalues --- 0.31348 0.31350 0.31605 0.33263 0.33843 Eigenvalues --- 0.33875 0.33875 0.33875 0.34190 0.36078 Eigenvalues --- 0.60388 0.60887 RFO step: Lambda=-1.27850296D-04 EMin= 2.36765375D-03 Quartic linear search produced a step of -0.00251. Iteration 1 RMS(Cart)= 0.00642559 RMS(Int)= 0.00002901 Iteration 2 RMS(Cart)= 0.00004039 RMS(Int)= 0.00001053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90944 0.00159 0.00000 0.00505 0.00505 2.91449 R2 2.04919 0.00111 0.00000 0.00324 0.00324 2.05243 R3 2.04503 0.00118 0.00000 0.00340 0.00340 2.04843 R4 2.85639 -0.00033 0.00002 -0.00163 -0.00161 2.85478 R5 2.05034 0.00111 0.00000 0.00317 0.00317 2.05351 R6 2.05281 0.00105 0.00000 0.00297 0.00298 2.05579 R7 2.85815 0.00124 0.00009 0.00222 0.00231 2.86046 R8 2.48458 0.00168 -0.00001 0.00293 0.00292 2.48750 R9 2.03211 0.00111 0.00000 0.00311 0.00311 2.03522 R10 2.02606 0.00098 0.00001 0.00256 0.00256 2.02862 R11 2.02836 0.00099 0.00000 0.00270 0.00270 2.03105 R12 2.48419 0.00222 0.00000 0.00351 0.00351 2.48770 R13 2.03207 0.00116 -0.00001 0.00336 0.00336 2.03542 R14 2.02664 0.00080 0.00000 0.00211 0.00211 2.02875 R15 2.02577 0.00058 -0.00002 0.00190 0.00188 2.02765 A1 1.90746 -0.00062 0.00002 -0.00479 -0.00477 1.90269 A2 1.91773 -0.00062 0.00002 -0.00417 -0.00416 1.91356 A3 1.93167 0.00122 0.00003 0.00453 0.00457 1.93624 A4 1.88124 0.00039 0.00000 0.00207 0.00206 1.88329 A5 1.90899 -0.00021 -0.00003 0.00064 0.00062 1.90961 A6 1.91601 -0.00018 -0.00004 0.00163 0.00159 1.91760 A7 1.90066 -0.00043 -0.00003 -0.00445 -0.00448 1.89618 A8 1.90847 -0.00051 -0.00002 -0.00488 -0.00490 1.90357 A9 2.01133 -0.00027 0.00013 -0.00274 -0.00261 2.00873 A10 1.85988 -0.00010 -0.00002 -0.00230 -0.00238 1.85750 A11 1.89248 0.00062 -0.00004 0.00670 0.00666 1.89914 A12 1.88516 0.00072 -0.00004 0.00780 0.00775 1.89291 A13 2.17445 0.00062 -0.00002 0.00314 0.00309 2.17754 A14 2.01649 -0.00019 -0.00001 -0.00037 -0.00041 2.01608 A15 2.09222 -0.00043 0.00003 -0.00287 -0.00287 2.08935 A16 2.12964 -0.00035 0.00001 -0.00245 -0.00244 2.12721 A17 2.12612 0.00003 0.00000 0.00007 0.00007 2.12619 A18 2.02741 0.00032 -0.00002 0.00239 0.00237 2.02978 A19 2.21512 -0.00033 0.00005 -0.00219 -0.00214 2.21299 A20 1.98674 0.00123 -0.00001 0.00738 0.00736 1.99411 A21 2.08132 -0.00089 -0.00004 -0.00519 -0.00523 2.07609 A22 2.11622 0.00002 0.00000 -0.00001 -0.00001 2.11622 A23 2.14484 -0.00029 0.00003 -0.00230 -0.00227 2.14256 A24 2.02213 0.00026 -0.00003 0.00231 0.00228 2.02441 D1 -3.13576 0.00016 0.00005 -0.00237 -0.00232 -3.13808 D2 -1.10985 -0.00048 0.00000 -0.01031 -0.01029 -1.12014 D3 1.01701 -0.00013 0.00003 -0.00579 -0.00575 1.01125 D4 1.08655 0.00042 0.00003 0.00043 0.00044 1.08700 D5 3.11246 -0.00022 -0.00002 -0.00751 -0.00753 3.10493 D6 -1.04386 0.00014 0.00001 -0.00299 -0.00299 -1.04686 D7 -1.03233 0.00027 0.00005 -0.00181 -0.00177 -1.03409 D8 0.99358 -0.00038 0.00000 -0.00975 -0.00974 0.98384 D9 3.12044 -0.00002 0.00003 -0.00523 -0.00520 3.11524 D10 2.01207 -0.00011 0.00000 -0.01123 -0.01124 2.00083 D11 -1.12169 0.00010 0.00001 0.00331 0.00332 -1.11837 D12 -2.16860 -0.00024 0.00003 -0.01390 -0.01388 -2.18248 D13 0.98083 -0.00003 0.00003 0.00064 0.00068 0.98151 D14 -0.10783 0.00000 -0.00001 -0.01005 -0.01007 -0.11790 D15 3.04160 0.00021 0.00000 0.00449 0.00449 3.04609 D16 -0.00285 0.00003 0.00000 0.00295 0.00295 0.00010 D17 3.13821 0.00000 0.00000 0.00149 0.00149 3.13970 D18 -2.13765 0.00030 -0.00003 0.00550 0.00549 -2.13216 D19 1.00340 0.00028 -0.00003 0.00404 0.00403 1.00743 D20 2.13651 -0.00027 0.00004 0.00069 0.00072 2.13723 D21 -1.00561 -0.00029 0.00004 -0.00076 -0.00075 -1.00636 D22 -3.13804 0.00038 0.00002 0.01573 0.01575 -3.12229 D23 0.00831 0.00020 0.00001 0.01035 0.01036 0.01866 D24 -0.00460 0.00016 0.00001 0.00061 0.00063 -0.00397 D25 -3.14143 -0.00002 0.00000 -0.00477 -0.00476 3.13699 D26 3.14120 -0.00001 0.00000 -0.00071 -0.00071 3.14049 D27 -0.00047 0.00002 0.00000 0.00011 0.00011 -0.00036 D28 0.00017 0.00001 0.00000 0.00081 0.00081 0.00098 D29 -3.14150 0.00004 0.00000 0.00163 0.00163 -3.13987 Item Value Threshold Converged? Maximum Force 0.002219 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.019346 0.001800 NO RMS Displacement 0.006433 0.001200 NO Predicted change in Energy=-6.399331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436288 1.631167 0.025933 2 6 0 1.050934 0.216658 0.023737 3 1 0 0.776511 2.166229 -0.855867 4 1 0 0.778204 2.175613 0.898681 5 1 0 0.703945 -0.314250 0.906116 6 1 0 0.672797 -0.333798 -0.835034 7 6 0 -1.072896 1.564015 0.021336 8 6 0 -1.845629 1.978257 1.003174 9 1 0 -1.514865 1.121388 -0.855394 10 1 0 -2.914735 1.892293 0.958139 11 1 0 -1.440654 2.420941 1.894910 12 6 0 2.563693 0.174161 -0.008092 13 6 0 3.381108 1.205759 -0.033285 14 1 0 2.978507 -0.819858 -0.007409 15 1 0 4.446122 1.072082 -0.053896 16 1 0 3.034584 2.221250 -0.033943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542280 0.000000 3 H 1.086100 2.156348 0.000000 4 H 1.083982 2.162733 1.754573 0.000000 5 H 2.151978 1.086673 3.043456 2.490982 0.000000 6 H 2.158306 1.087878 2.502264 3.051888 1.741538 7 C 1.510684 2.515160 2.133648 2.137840 2.732742 8 C 2.506515 3.528825 3.219780 2.633319 3.430063 9 H 2.200820 2.859149 2.518352 3.073489 3.176018 10 H 3.488058 4.405382 4.122008 3.704268 4.238677 11 H 2.764006 3.816826 3.542241 2.444584 3.613625 12 C 2.578735 1.513690 2.807325 2.831257 2.129081 13 C 2.975978 2.532051 2.895353 2.929896 3.218712 14 H 3.531502 2.188806 3.805966 3.825595 2.502759 15 H 4.049410 3.502153 3.912334 3.947000 4.104562 16 H 2.665132 2.820741 2.403639 2.441950 3.569923 6 7 8 9 10 6 H 0.000000 7 C 2.717077 0.000000 8 C 3.881633 1.316327 0.000000 9 H 2.627517 1.076992 2.073138 0.000000 10 H 4.587083 2.092304 1.073501 2.417195 0.000000 11 H 4.416770 2.092809 1.074787 3.042781 1.824808 12 C 2.125404 3.893243 4.870271 4.271978 5.822263 13 C 3.216829 4.468723 5.384216 4.965233 6.410296 14 H 2.497502 4.700802 5.667716 4.967686 6.558837 15 H 4.101787 5.541410 6.443965 6.014831 7.475237 16 H 3.570442 4.160097 4.995111 4.752048 6.040433 11 12 13 14 15 11 H 0.000000 12 C 4.970335 0.000000 13 C 5.333292 1.316434 0.000000 14 H 5.800912 1.077100 2.065401 0.000000 15 H 6.345975 2.086121 1.073568 2.394888 0.000000 16 H 4.877305 2.100709 1.072987 3.041740 1.820282 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 -0.402639 -0.355410 0.283871 2 6 0 0.531622 0.817687 -0.076171 3 1 0 -0.083592 -0.784635 1.229169 4 1 0 -0.328034 -1.126504 -0.474328 5 1 0 0.204989 1.244682 -1.020546 6 1 0 0.421763 1.601472 0.670213 7 6 0 -1.834479 0.111485 0.402236 8 6 0 -2.813430 -0.259922 -0.395529 9 1 0 -2.029336 0.813808 1.195132 10 1 0 -3.812606 0.115023 -0.279480 11 1 0 -2.656186 -0.955276 -1.199846 12 6 0 1.998613 0.460356 -0.183451 13 6 0 2.536021 -0.727715 -0.002682 14 1 0 2.638406 1.288871 -0.437168 15 1 0 3.593790 -0.881579 -0.102681 16 1 0 1.956562 -1.594741 0.249895 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5378038 1.5422615 1.4520910 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 215.3624518943 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 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) = -231.690965380 A.U. after 10 cycles Convg = 0.3308D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000704541 0.001026198 -0.000216268 2 6 0.000303152 -0.000465734 -0.000014036 3 1 0.000036375 -0.000050248 0.000107952 4 1 -0.000077673 -0.000049717 -0.000060666 5 1 0.000079125 0.000039038 -0.000047796 6 1 0.000067767 0.000005653 0.000083079 7 6 0.000231070 -0.000559750 0.000569962 8 6 0.000207828 -0.000168242 -0.000066250 9 1 -0.000021564 0.000242454 -0.000063386 10 1 0.000095660 0.000138276 -0.000139323 11 1 -0.000016826 0.000007064 -0.000155762 12 6 -0.000222466 -0.000383875 0.000024180 13 6 -0.000058146 0.000238765 0.000032668 14 1 0.000060703 0.000247378 -0.000034213 15 1 -0.000146057 -0.000050530 0.000002700 16 1 0.000165595 -0.000216730 -0.000022840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026198 RMS 0.000261457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000636951 RMS 0.000152343 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.75D-05 DEPred=-6.40D-05 R= 8.99D-01 SS= 1.41D+00 RLast= 4.15D-02 DXNew= 8.4853D-01 1.2445D-01 Trust test= 8.99D-01 RLast= 4.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00235 0.00237 0.00573 0.01426 0.01570 Eigenvalues --- 0.03050 0.03069 0.03069 0.03191 0.03831 Eigenvalues --- 0.04317 0.05506 0.05523 0.08498 0.09548 Eigenvalues --- 0.12611 0.13069 0.14608 0.15998 0.16000 Eigenvalues --- 0.16000 0.16101 0.16131 0.21467 0.21975 Eigenvalues --- 0.22496 0.24952 0.27517 0.29322 0.31341 Eigenvalues --- 0.31348 0.31349 0.31470 0.33169 0.33822 Eigenvalues --- 0.33853 0.33875 0.33875 0.34805 0.36085 Eigenvalues --- 0.60568 0.61865 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.56604824D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91052 0.08948 Iteration 1 RMS(Cart)= 0.00317454 RMS(Int)= 0.00001304 Iteration 2 RMS(Cart)= 0.00001667 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91449 0.00064 -0.00045 0.00289 0.00243 2.91692 R2 2.05243 -0.00010 -0.00029 0.00022 -0.00007 2.05236 R3 2.04843 -0.00010 -0.00030 0.00024 -0.00006 2.04837 R4 2.85478 -0.00048 0.00014 -0.00196 -0.00182 2.85296 R5 2.05351 -0.00008 -0.00028 0.00025 -0.00003 2.05348 R6 2.05579 -0.00009 -0.00027 0.00019 -0.00008 2.05571 R7 2.86046 -0.00020 -0.00021 -0.00053 -0.00074 2.85972 R8 2.48750 -0.00045 -0.00026 -0.00012 -0.00038 2.48712 R9 2.03522 -0.00004 -0.00028 0.00043 0.00015 2.03537 R10 2.02862 -0.00010 -0.00023 0.00013 -0.00010 2.02852 R11 2.03105 -0.00013 -0.00024 0.00008 -0.00016 2.03090 R12 2.48770 -0.00005 -0.00031 0.00056 0.00024 2.48794 R13 2.03542 -0.00020 -0.00030 0.00004 -0.00026 2.03516 R14 2.02875 -0.00014 -0.00019 -0.00005 -0.00024 2.02851 R15 2.02765 -0.00026 -0.00017 -0.00036 -0.00053 2.02713 A1 1.90269 0.00006 0.00043 -0.00053 -0.00010 1.90259 A2 1.91356 0.00008 0.00037 -0.00089 -0.00051 1.91305 A3 1.93624 -0.00026 -0.00041 -0.00042 -0.00083 1.93541 A4 1.88329 -0.00004 -0.00018 0.00053 0.00034 1.88364 A5 1.90961 0.00013 -0.00006 0.00125 0.00120 1.91081 A6 1.91760 0.00004 -0.00014 0.00009 -0.00006 1.91754 A7 1.89618 -0.00006 0.00040 -0.00093 -0.00053 1.89566 A8 1.90357 -0.00004 0.00044 -0.00074 -0.00030 1.90328 A9 2.00873 0.00028 0.00023 0.00041 0.00065 2.00937 A10 1.85750 0.00004 0.00021 -0.00042 -0.00020 1.85730 A11 1.89914 -0.00012 -0.00060 0.00064 0.00005 1.89919 A12 1.89291 -0.00012 -0.00069 0.00097 0.00028 1.89319 A13 2.17754 -0.00003 -0.00028 0.00059 0.00030 2.17784 A14 2.01608 0.00005 0.00004 0.00027 0.00029 2.01637 A15 2.08935 -0.00001 0.00026 -0.00067 -0.00043 2.08892 A16 2.12721 -0.00007 0.00022 -0.00094 -0.00072 2.12649 A17 2.12619 0.00000 -0.00001 -0.00002 -0.00003 2.12616 A18 2.02978 0.00008 -0.00021 0.00096 0.00074 2.03053 A19 2.21299 0.00009 0.00019 -0.00012 0.00007 2.21306 A20 1.99411 0.00011 -0.00066 0.00211 0.00145 1.99556 A21 2.07609 -0.00020 0.00047 -0.00199 -0.00152 2.07457 A22 2.11622 -0.00015 0.00000 -0.00089 -0.00089 2.11533 A23 2.14256 0.00016 0.00020 0.00041 0.00062 2.14318 A24 2.02441 -0.00001 -0.00020 0.00047 0.00027 2.02468 D1 -3.13808 -0.00001 0.00021 -0.00195 -0.00175 -3.13983 D2 -1.12014 -0.00002 0.00092 -0.00336 -0.00244 -1.12258 D3 1.01125 -0.00001 0.00051 -0.00237 -0.00185 1.00940 D4 1.08700 -0.00004 -0.00004 -0.00177 -0.00181 1.08519 D5 3.10493 -0.00005 0.00067 -0.00317 -0.00249 3.10244 D6 -1.04686 -0.00004 0.00027 -0.00218 -0.00191 -1.04877 D7 -1.03409 0.00003 0.00016 -0.00101 -0.00085 -1.03495 D8 0.98384 0.00002 0.00087 -0.00241 -0.00154 0.98230 D9 3.11524 0.00003 0.00047 -0.00142 -0.00096 3.11428 D10 2.00083 0.00007 0.00101 -0.00253 -0.00152 1.99931 D11 -1.11837 -0.00013 -0.00030 -0.01235 -0.01265 -1.13102 D12 -2.18248 0.00006 0.00124 -0.00264 -0.00140 -2.18388 D13 0.98151 -0.00013 -0.00006 -0.01246 -0.01253 0.96898 D14 -0.11790 0.00012 0.00090 -0.00120 -0.00030 -0.11819 D15 3.04609 -0.00008 -0.00040 -0.01102 -0.01142 3.03467 D16 0.00010 -0.00001 -0.00026 0.00277 0.00250 0.00261 D17 3.13970 0.00000 -0.00013 0.00299 0.00286 -3.14063 D18 -2.13216 -0.00004 -0.00049 0.00320 0.00271 -2.12945 D19 1.00743 -0.00003 -0.00036 0.00342 0.00306 1.01049 D20 2.13723 0.00005 -0.00006 0.00284 0.00277 2.14001 D21 -1.00636 0.00006 0.00007 0.00306 0.00313 -1.00323 D22 -3.12229 -0.00025 -0.00141 -0.00822 -0.00962 -3.13191 D23 0.01866 -0.00004 -0.00093 -0.00274 -0.00367 0.01500 D24 -0.00397 -0.00005 -0.00006 0.00200 0.00194 -0.00202 D25 3.13699 0.00016 0.00043 0.00747 0.00790 -3.13830 D26 3.14049 0.00000 0.00006 0.00015 0.00022 3.14071 D27 -0.00036 -0.00001 -0.00001 -0.00025 -0.00026 -0.00062 D28 0.00098 0.00000 -0.00007 -0.00008 -0.00015 0.00083 D29 -3.13987 -0.00002 -0.00015 -0.00048 -0.00063 -3.14050 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.013494 0.001800 NO RMS Displacement 0.003172 0.001200 NO Predicted change in Energy=-6.212114D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.435354 1.631688 0.025780 2 6 0 1.051531 0.216440 0.025696 3 1 0 0.775541 2.165699 -0.856625 4 1 0 0.776825 2.177076 0.898075 5 1 0 0.705741 -0.312445 0.909738 6 1 0 0.672003 -0.335998 -0.831134 7 6 0 -1.072764 1.562237 0.022028 8 6 0 -1.845799 1.975291 1.003861 9 1 0 -1.515283 1.128528 -0.858967 10 1 0 -2.915122 1.895148 0.954737 11 1 0 -1.441134 2.415742 1.896743 12 6 0 2.563858 0.173997 -0.008085 13 6 0 3.381375 1.205663 -0.033916 14 1 0 2.980072 -0.819287 -0.008722 15 1 0 4.446105 1.071009 -0.056135 16 1 0 3.035613 2.221120 -0.033969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543568 0.000000 3 H 1.086064 2.157376 0.000000 4 H 1.083950 2.163470 1.754737 0.000000 5 H 2.152707 1.086656 3.044029 2.490563 0.000000 6 H 2.159189 1.087836 2.503968 3.052326 1.741359 7 C 1.509721 2.514719 2.133643 2.136929 2.732315 8 C 2.505667 3.527731 3.220107 2.632502 3.428258 9 H 2.200212 2.864100 2.514677 3.072525 3.183971 10 H 3.486842 4.406304 4.120100 3.703130 4.241008 11 H 2.763413 3.814594 3.543615 2.444103 3.609191 12 C 2.580027 1.513300 2.808020 2.833185 2.128761 13 C 2.977264 2.531855 2.896359 2.931882 3.217787 14 H 3.533279 2.189334 3.806447 3.828155 2.504603 15 H 4.050580 3.501445 3.913077 3.949369 4.103313 16 H 2.666898 2.821150 2.405777 2.443925 3.569011 6 7 8 9 10 6 H 0.000000 7 C 2.715768 0.000000 8 C 3.879251 1.316128 0.000000 9 H 2.632457 1.077070 2.072770 0.000000 10 H 4.586373 2.091664 1.073447 2.415943 0.000000 11 H 4.413472 2.092540 1.074705 3.042426 1.825112 12 C 2.125235 3.892703 4.869679 4.274871 5.823111 13 C 3.217604 4.468739 5.384483 4.966278 6.410827 14 H 2.497422 4.700860 5.667806 4.972436 6.561229 15 H 4.101724 5.541239 6.444329 6.015480 7.475877 16 H 3.572251 4.161253 4.996570 4.752371 6.041113 11 12 13 14 15 11 H 0.000000 12 C 4.969281 0.000000 13 C 5.333697 1.316562 0.000000 14 H 5.800282 1.076963 2.064486 0.000000 15 H 6.346780 2.085616 1.073441 2.392640 0.000000 16 H 4.879220 2.100936 1.072709 3.041019 1.820092 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 -0.403600 -0.356750 0.283911 2 6 0 0.531638 0.817247 -0.076180 3 1 0 -0.084027 -0.786689 1.228665 4 1 0 -0.329440 -1.126962 -0.475181 5 1 0 0.205214 1.243525 -1.020932 6 1 0 0.420503 1.601358 0.669612 7 6 0 -1.834100 0.111216 0.401960 8 6 0 -2.813025 -0.257646 -0.396688 9 1 0 -2.031181 0.804381 1.202436 10 1 0 -3.813352 0.112093 -0.274515 11 1 0 -2.655574 -0.949335 -1.204008 12 6 0 1.998567 0.460992 -0.182389 13 6 0 2.536508 -0.727259 -0.003470 14 1 0 2.639440 1.289390 -0.433161 15 1 0 3.594500 -0.879309 -0.102513 16 1 0 1.957984 -1.595251 0.246738 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5422212 1.5420622 1.4521800 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 215.3628921462 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 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) = -231.690969344 A.U. after 9 cycles Convg = 0.6589D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046814 0.000053083 0.000110483 2 6 0.000045574 -0.000122117 -0.000016066 3 1 -0.000069605 -0.000050739 0.000101470 4 1 -0.000006520 -0.000037720 -0.000059038 5 1 0.000049800 0.000050093 -0.000035207 6 1 0.000061339 0.000025360 0.000049268 7 6 -0.000152790 0.000304743 -0.000228152 8 6 0.000053787 0.000102250 -0.000103463 9 1 0.000040358 -0.000119597 0.000149812 10 1 0.000064552 -0.000076346 0.000072949 11 1 -0.000035058 -0.000111185 -0.000020081 12 6 0.000092630 -0.000001062 -0.000038591 13 6 -0.000143153 -0.000066936 0.000001116 14 1 -0.000084168 0.000070717 0.000004296 15 1 -0.000029001 0.000011717 0.000011964 16 1 0.000065441 -0.000032261 -0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304743 RMS 0.000089419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000151320 RMS 0.000057103 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.96D-06 DEPred=-6.21D-06 R= 6.38D-01 SS= 1.41D+00 RLast= 2.69D-02 DXNew= 8.4853D-01 8.0694D-02 Trust test= 6.38D-01 RLast= 2.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00233 0.00239 0.00562 0.01423 0.01993 Eigenvalues --- 0.03067 0.03069 0.03092 0.03824 0.03835 Eigenvalues --- 0.04473 0.05509 0.05525 0.08367 0.09574 Eigenvalues --- 0.12638 0.13081 0.14624 0.15990 0.16000 Eigenvalues --- 0.16005 0.16030 0.16159 0.21638 0.21967 Eigenvalues --- 0.22484 0.25113 0.25510 0.29211 0.31346 Eigenvalues --- 0.31349 0.31363 0.31899 0.33122 0.33841 Eigenvalues --- 0.33870 0.33875 0.33891 0.35274 0.35592 Eigenvalues --- 0.60625 0.61794 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.21959645D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71696 0.25989 0.02315 Iteration 1 RMS(Cart)= 0.00125988 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91692 0.00008 -0.00081 0.00116 0.00035 2.91727 R2 2.05236 -0.00013 -0.00006 -0.00026 -0.00031 2.05205 R3 2.04837 -0.00007 -0.00006 -0.00012 -0.00018 2.04819 R4 2.85296 0.00002 0.00055 -0.00064 -0.00009 2.85287 R5 2.05348 -0.00007 -0.00006 -0.00011 -0.00017 2.05331 R6 2.05571 -0.00007 -0.00005 -0.00014 -0.00019 2.05552 R7 2.85972 -0.00010 0.00016 -0.00052 -0.00036 2.85936 R8 2.48712 -0.00011 0.00004 -0.00025 -0.00021 2.48691 R9 2.03537 -0.00009 -0.00011 -0.00009 -0.00020 2.03517 R10 2.02852 -0.00006 -0.00003 -0.00013 -0.00016 2.02836 R11 2.03090 -0.00008 -0.00002 -0.00018 -0.00019 2.03070 R12 2.48794 -0.00014 -0.00015 -0.00003 -0.00018 2.48776 R13 2.03516 -0.00010 0.00000 -0.00026 -0.00026 2.03490 R14 2.02851 -0.00003 0.00002 -0.00012 -0.00010 2.02841 R15 2.02713 -0.00005 0.00011 -0.00027 -0.00017 2.02696 A1 1.90259 0.00002 0.00014 -0.00006 0.00008 1.90266 A2 1.91305 0.00000 0.00024 -0.00017 0.00007 1.91312 A3 1.93541 -0.00002 0.00013 -0.00035 -0.00022 1.93519 A4 1.88364 0.00000 -0.00015 0.00016 0.00001 1.88365 A5 1.91081 -0.00003 -0.00035 0.00020 -0.00016 1.91065 A6 1.91754 0.00003 -0.00002 0.00025 0.00023 1.91777 A7 1.89566 -0.00003 0.00025 -0.00032 -0.00007 1.89559 A8 1.90328 0.00000 0.00020 -0.00004 0.00016 1.90343 A9 2.00937 0.00011 -0.00012 0.00048 0.00036 2.00973 A10 1.85730 0.00003 0.00011 0.00006 0.00018 1.85748 A11 1.89919 -0.00004 -0.00017 -0.00011 -0.00028 1.89891 A12 1.89319 -0.00006 -0.00026 -0.00009 -0.00035 1.89283 A13 2.17784 -0.00006 -0.00016 -0.00008 -0.00023 2.17761 A14 2.01637 0.00003 -0.00007 0.00019 0.00012 2.01649 A15 2.08892 0.00002 0.00019 -0.00013 0.00006 2.08898 A16 2.12649 0.00003 0.00026 -0.00015 0.00011 2.12659 A17 2.12616 0.00000 0.00001 -0.00001 0.00000 2.12615 A18 2.03053 -0.00003 -0.00027 0.00017 -0.00009 2.03044 A19 2.21306 0.00004 0.00003 0.00009 0.00012 2.21318 A20 1.99556 -0.00007 -0.00058 0.00033 -0.00025 1.99531 A21 2.07457 0.00003 0.00055 -0.00043 0.00013 2.07469 A22 2.11533 -0.00002 0.00025 -0.00044 -0.00019 2.11514 A23 2.14318 0.00006 -0.00012 0.00050 0.00038 2.14356 A24 2.02468 -0.00004 -0.00013 -0.00006 -0.00019 2.02449 D1 -3.13983 0.00000 0.00055 -0.00124 -0.00070 -3.14052 D2 -1.12258 0.00002 0.00093 -0.00136 -0.00044 -1.12302 D3 1.00940 0.00001 0.00066 -0.00118 -0.00053 1.00887 D4 1.08519 0.00000 0.00050 -0.00130 -0.00080 1.08440 D5 3.10244 0.00001 0.00088 -0.00142 -0.00054 3.10190 D6 -1.04877 0.00000 0.00061 -0.00124 -0.00063 -1.04939 D7 -1.03495 -0.00003 0.00028 -0.00126 -0.00098 -1.03593 D8 0.98230 -0.00002 0.00066 -0.00138 -0.00072 0.98158 D9 3.11428 -0.00003 0.00039 -0.00120 -0.00081 3.11347 D10 1.99931 -0.00005 0.00069 -0.00160 -0.00091 1.99840 D11 -1.13102 0.00007 0.00350 0.00009 0.00359 -1.12743 D12 -2.18388 -0.00005 0.00072 -0.00178 -0.00106 -2.18494 D13 0.96898 0.00007 0.00353 -0.00008 0.00345 0.97243 D14 -0.11819 -0.00006 0.00032 -0.00132 -0.00100 -0.11919 D15 3.03467 0.00006 0.00313 0.00037 0.00350 3.03817 D16 0.00261 0.00000 -0.00078 0.00174 0.00096 0.00357 D17 -3.14063 -0.00001 -0.00084 0.00146 0.00062 -3.14001 D18 -2.12945 0.00000 -0.00089 0.00191 0.00101 -2.12844 D19 1.01049 -0.00001 -0.00096 0.00163 0.00067 1.01117 D20 2.14001 0.00002 -0.00080 0.00194 0.00114 2.14115 D21 -1.00323 0.00001 -0.00087 0.00167 0.00080 -1.00243 D22 -3.13191 0.00015 0.00236 0.00147 0.00383 -3.12809 D23 0.01500 -0.00002 0.00080 -0.00010 0.00070 0.01570 D24 -0.00202 0.00003 -0.00056 -0.00029 -0.00085 -0.00288 D25 -3.13830 -0.00014 -0.00213 -0.00185 -0.00398 3.14091 D26 3.14071 -0.00001 -0.00005 -0.00036 -0.00040 3.14031 D27 -0.00062 0.00000 0.00007 -0.00030 -0.00023 -0.00085 D28 0.00083 -0.00001 0.00002 -0.00007 -0.00005 0.00078 D29 -3.14050 0.00000 0.00014 -0.00002 0.00012 -3.14038 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.005325 0.001800 NO RMS Displacement 0.001260 0.001200 NO Predicted change in Energy=-1.243349D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.435353 1.632835 0.025663 2 6 0 1.051347 0.217304 0.025807 3 1 0 0.775684 2.166689 -0.856576 4 1 0 0.776629 2.178217 0.897921 5 1 0 0.705872 -0.311091 0.910153 6 1 0 0.671643 -0.335377 -0.830663 7 6 0 -1.072714 1.563324 0.021268 8 6 0 -1.845830 1.975477 1.003267 9 1 0 -1.514776 1.126524 -0.858298 10 1 0 -2.914899 1.892330 0.955459 11 1 0 -1.441362 2.415620 1.896267 12 6 0 2.563448 0.174042 -0.008432 13 6 0 3.381602 1.205092 -0.033827 14 1 0 2.978812 -0.819447 -0.009494 15 1 0 4.446164 1.069536 -0.056067 16 1 0 3.036939 2.220831 -0.033342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543755 0.000000 3 H 1.085897 2.157474 0.000000 4 H 1.083856 2.163616 1.754536 0.000000 5 H 2.152755 1.086564 3.043945 2.490343 0.000000 6 H 2.159395 1.087737 2.504363 3.052405 1.741322 7 C 1.509674 2.514642 2.133363 2.136980 2.732566 8 C 2.505375 3.527072 3.219925 2.632393 3.427572 9 H 2.200168 2.862396 2.515582 3.072605 3.182049 10 H 3.486552 4.404665 4.120576 3.703029 4.238762 11 H 2.762963 3.813766 3.543361 2.443878 3.608045 12 C 2.580316 1.513108 2.808219 2.833887 2.128319 13 C 2.977732 2.531673 2.896962 2.932747 3.217055 14 H 3.533286 2.188886 3.806354 3.828707 2.504083 15 H 4.050999 3.501112 3.913691 3.950284 4.102377 16 H 2.667859 2.821382 2.407056 2.445009 3.568569 6 7 8 9 10 6 H 0.000000 7 C 2.715443 0.000000 8 C 3.878275 1.316017 0.000000 9 H 2.630275 1.076963 2.072617 0.000000 10 H 4.584342 2.091555 1.073363 2.415888 0.000000 11 H 4.412360 2.092350 1.074602 3.042168 1.824901 12 C 2.124735 3.892642 4.869336 4.273337 5.821846 13 C 3.217432 4.469037 5.384710 4.965927 6.410686 14 H 2.496332 4.700362 5.666962 4.969870 6.559016 15 H 4.101315 5.541463 6.444540 6.014950 7.475655 16 H 3.572750 4.162276 4.997619 4.753543 6.042352 11 12 13 14 15 11 H 0.000000 12 C 4.969009 0.000000 13 C 5.334006 1.316467 0.000000 14 H 5.799614 1.076823 2.064362 0.000000 15 H 6.347165 2.085377 1.073388 2.392394 0.000000 16 H 4.880217 2.100990 1.072622 3.040927 1.819865 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 -0.403812 -0.357591 0.283963 2 6 0 0.531351 0.816691 -0.076192 3 1 0 -0.084174 -0.787565 1.228487 4 1 0 -0.329793 -1.127657 -0.475157 5 1 0 0.205157 1.242478 -1.021139 6 1 0 0.420019 1.600932 0.669289 7 6 0 -1.834154 0.110568 0.402555 8 6 0 -2.812907 -0.257336 -0.396563 9 1 0 -2.030289 0.806183 1.200991 10 1 0 -3.812443 0.114945 -0.276383 11 1 0 -2.655543 -0.948619 -1.204110 12 6 0 1.998323 0.461326 -0.182034 13 6 0 2.536916 -0.726631 -0.003814 14 1 0 2.638535 1.290231 -0.432221 15 1 0 3.594972 -0.877799 -0.102949 16 1 0 1.959259 -1.595293 0.245695 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5460299 1.5420711 1.4522423 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 215.3720323592 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 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) = -231.690970519 A.U. after 8 cycles Convg = 0.6529D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059556 0.000005940 0.000000845 2 6 -0.000012451 -0.000018760 -0.000015550 3 1 0.000021012 -0.000007153 0.000005929 4 1 -0.000000511 -0.000008130 -0.000005701 5 1 -0.000009850 0.000011477 0.000004971 6 1 -0.000014195 0.000008513 0.000007279 7 6 -0.000040921 -0.000046823 -0.000039565 8 6 -0.000019166 -0.000027888 0.000027623 9 1 0.000012666 0.000016473 0.000004098 10 1 -0.000006852 0.000015594 0.000015220 11 1 -0.000008813 0.000021499 -0.000002307 12 6 0.000042032 0.000062291 -0.000004156 13 6 -0.000024839 -0.000046922 0.000004759 14 1 -0.000020871 -0.000015316 -0.000000375 15 1 0.000021721 0.000011894 -0.000000736 16 1 0.000001482 0.000017309 -0.000002334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062291 RMS 0.000022589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000063978 RMS 0.000015742 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.18D-06 DEPred=-1.24D-06 R= 9.45D-01 SS= 1.41D+00 RLast= 9.09D-03 DXNew= 8.4853D-01 2.7280D-02 Trust test= 9.45D-01 RLast= 9.09D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.00239 0.00547 0.01423 0.01959 Eigenvalues --- 0.03064 0.03069 0.03118 0.03817 0.04024 Eigenvalues --- 0.04583 0.05509 0.05527 0.08358 0.09576 Eigenvalues --- 0.12695 0.13074 0.15000 0.15948 0.16000 Eigenvalues --- 0.16005 0.16028 0.16162 0.21552 0.22018 Eigenvalues --- 0.22297 0.25176 0.26922 0.28979 0.31343 Eigenvalues --- 0.31346 0.31372 0.31769 0.33114 0.33806 Eigenvalues --- 0.33862 0.33872 0.33875 0.35191 0.35981 Eigenvalues --- 0.60651 0.62582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.57862875D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87702 0.08240 0.03490 0.00568 Iteration 1 RMS(Cart)= 0.00031469 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91727 -0.00003 -0.00017 0.00006 -0.00011 2.91717 R2 2.05205 0.00000 0.00002 -0.00004 -0.00002 2.05203 R3 2.04819 -0.00001 0.00000 -0.00004 -0.00003 2.04816 R4 2.85287 0.00006 0.00009 0.00012 0.00021 2.85308 R5 2.05331 0.00000 0.00000 -0.00001 0.00000 2.05331 R6 2.05552 -0.00001 0.00001 -0.00003 -0.00002 2.05550 R7 2.85936 0.00002 0.00006 0.00000 0.00006 2.85942 R8 2.48691 0.00005 0.00002 0.00004 0.00007 2.48698 R9 2.03517 -0.00002 0.00000 -0.00005 -0.00005 2.03511 R10 2.02836 0.00000 0.00001 0.00000 0.00001 2.02837 R11 2.03070 0.00000 0.00001 -0.00001 0.00000 2.03070 R12 2.48776 -0.00001 -0.00001 -0.00003 -0.00003 2.48773 R13 2.03490 0.00001 0.00002 -0.00002 0.00000 2.03490 R14 2.02841 0.00002 0.00001 0.00004 0.00005 2.02846 R15 2.02696 0.00002 0.00003 0.00000 0.00003 2.02700 A1 1.90266 -0.00001 0.00002 -0.00009 -0.00007 1.90259 A2 1.91312 0.00001 0.00004 -0.00004 0.00000 1.91311 A3 1.93519 -0.00003 0.00004 -0.00015 -0.00012 1.93507 A4 1.88365 0.00000 -0.00003 0.00002 0.00000 1.88365 A5 1.91065 0.00002 -0.00003 0.00018 0.00015 1.91079 A6 1.91777 0.00001 -0.00003 0.00009 0.00005 1.91782 A7 1.89559 -0.00001 0.00005 -0.00017 -0.00012 1.89547 A8 1.90343 -0.00001 0.00002 -0.00008 -0.00006 1.90338 A9 2.00973 0.00000 -0.00006 0.00007 0.00002 2.00975 A10 1.85748 0.00000 0.00000 0.00001 0.00001 1.85749 A11 1.89891 0.00001 -0.00001 0.00007 0.00006 1.89897 A12 1.89283 0.00001 -0.00001 0.00010 0.00009 1.89292 A13 2.17761 0.00000 0.00000 -0.00003 -0.00003 2.17758 A14 2.01649 -0.00001 -0.00002 -0.00001 -0.00004 2.01646 A15 2.08898 0.00001 0.00003 0.00004 0.00006 2.08904 A16 2.12659 0.00002 0.00003 0.00010 0.00013 2.12673 A17 2.12615 0.00000 0.00000 -0.00001 0.00000 2.12615 A18 2.03044 -0.00002 -0.00003 -0.00010 -0.00013 2.03031 A19 2.21318 0.00002 -0.00001 0.00011 0.00011 2.21329 A20 1.99531 -0.00004 -0.00007 -0.00015 -0.00022 1.99509 A21 2.07469 0.00001 0.00008 0.00003 0.00011 2.07480 A22 2.11514 0.00001 0.00006 0.00002 0.00008 2.11522 A23 2.14356 0.00000 -0.00006 0.00008 0.00002 2.14358 A24 2.02449 -0.00001 0.00000 -0.00010 -0.00010 2.02439 D1 -3.14052 0.00000 0.00017 -0.00059 -0.00042 -3.14095 D2 -1.12302 -0.00001 0.00021 -0.00072 -0.00051 -1.12352 D3 1.00887 -0.00001 0.00017 -0.00060 -0.00042 1.00845 D4 1.08440 0.00000 0.00017 -0.00055 -0.00038 1.08402 D5 3.10190 -0.00001 0.00021 -0.00067 -0.00046 3.10144 D6 -1.04939 0.00000 0.00017 -0.00055 -0.00038 -1.04977 D7 -1.03593 0.00000 0.00017 -0.00053 -0.00037 -1.03629 D8 0.98158 0.00000 0.00021 -0.00065 -0.00045 0.98113 D9 3.11347 0.00000 0.00017 -0.00053 -0.00037 3.11310 D10 1.99840 0.00000 0.00024 -0.00005 0.00018 1.99858 D11 -1.12743 0.00000 0.00005 0.00010 0.00015 -1.12728 D12 -2.18494 -0.00001 0.00027 -0.00015 0.00011 -2.18482 D13 0.97243 -0.00001 0.00008 0.00000 0.00008 0.97251 D14 -0.11919 0.00001 0.00019 0.00004 0.00023 -0.11896 D15 3.03817 0.00000 0.00001 0.00019 0.00020 3.03837 D16 0.00357 0.00000 -0.00024 0.00028 0.00004 0.00361 D17 -3.14001 0.00000 -0.00020 0.00022 0.00002 -3.14000 D18 -2.12844 0.00001 -0.00027 0.00040 0.00014 -2.12830 D19 1.01117 0.00001 -0.00023 0.00034 0.00011 1.01128 D20 2.14115 -0.00001 -0.00026 0.00030 0.00005 2.14119 D21 -1.00243 -0.00001 -0.00022 0.00024 0.00002 -1.00241 D22 -3.12809 -0.00001 -0.00017 0.00004 -0.00013 -3.12822 D23 0.01570 0.00002 0.00000 0.00042 0.00042 0.01612 D24 -0.00288 0.00000 0.00002 -0.00012 -0.00010 -0.00298 D25 3.14091 0.00002 0.00020 0.00026 0.00045 3.14137 D26 3.14031 0.00000 0.00004 -0.00006 -0.00002 3.14029 D27 -0.00085 0.00000 0.00004 -0.00011 -0.00007 -0.00092 D28 0.00078 0.00000 0.00001 0.00000 0.00001 0.00079 D29 -3.14038 0.00000 0.00000 -0.00004 -0.00004 -3.14042 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000828 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-4.672909D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5438 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0859 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0839 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5097 -DE/DX = 0.0001 ! ! R5 R(2,5) 1.0866 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0877 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5131 -DE/DX = 0.0 ! ! R8 R(7,8) 1.316 -DE/DX = 0.0001 ! ! R9 R(7,9) 1.077 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3165 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0726 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0146 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6136 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.878 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9252 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.4721 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.8798 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.6093 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.0586 -DE/DX = 0.0 ! ! A9 A(1,2,12) 115.1489 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.4256 -DE/DX = 0.0 ! ! A11 A(5,2,12) 108.7992 -DE/DX = 0.0 ! ! A12 A(6,2,12) 108.4514 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.7676 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.5365 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6898 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8448 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8197 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3354 -DE/DX = 0.0 ! ! A19 A(2,12,13) 126.806 -DE/DX = 0.0 ! ! A20 A(2,12,14) 114.3227 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8712 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.1887 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.8168 -DE/DX = 0.0 ! ! A24 A(15,13,16) 115.9945 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.9387 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -64.3441 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 57.8042 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 62.1313 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 177.7258 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -60.1259 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -59.3543 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 56.2403 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 178.3886 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 114.4997 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -64.5968 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -125.1876 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 55.7159 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -6.8293 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 174.0742 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 0.2043 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -179.9094 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -121.9507 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 57.9355 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 122.6787 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -57.4351 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -179.2263 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 0.8996 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.1647 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.9611 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.9263 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -0.0487 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.0447 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9303 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.435353 1.632835 0.025663 2 6 0 1.051347 0.217304 0.025807 3 1 0 0.775684 2.166689 -0.856576 4 1 0 0.776629 2.178217 0.897921 5 1 0 0.705872 -0.311091 0.910153 6 1 0 0.671643 -0.335377 -0.830663 7 6 0 -1.072714 1.563324 0.021268 8 6 0 -1.845830 1.975477 1.003267 9 1 0 -1.514776 1.126524 -0.858298 10 1 0 -2.914899 1.892330 0.955459 11 1 0 -1.441362 2.415620 1.896267 12 6 0 2.563448 0.174042 -0.008432 13 6 0 3.381602 1.205092 -0.033827 14 1 0 2.978812 -0.819447 -0.009494 15 1 0 4.446164 1.069536 -0.056067 16 1 0 3.036939 2.220831 -0.033342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543755 0.000000 3 H 1.085897 2.157474 0.000000 4 H 1.083856 2.163616 1.754536 0.000000 5 H 2.152755 1.086564 3.043945 2.490343 0.000000 6 H 2.159395 1.087737 2.504363 3.052405 1.741322 7 C 1.509674 2.514642 2.133363 2.136980 2.732566 8 C 2.505375 3.527072 3.219925 2.632393 3.427572 9 H 2.200168 2.862396 2.515582 3.072605 3.182049 10 H 3.486552 4.404665 4.120576 3.703029 4.238762 11 H 2.762963 3.813766 3.543361 2.443878 3.608045 12 C 2.580316 1.513108 2.808219 2.833887 2.128319 13 C 2.977732 2.531673 2.896962 2.932747 3.217055 14 H 3.533286 2.188886 3.806354 3.828707 2.504083 15 H 4.050999 3.501112 3.913691 3.950284 4.102377 16 H 2.667859 2.821382 2.407056 2.445009 3.568569 6 7 8 9 10 6 H 0.000000 7 C 2.715443 0.000000 8 C 3.878275 1.316017 0.000000 9 H 2.630275 1.076963 2.072617 0.000000 10 H 4.584342 2.091555 1.073363 2.415888 0.000000 11 H 4.412360 2.092350 1.074602 3.042168 1.824901 12 C 2.124735 3.892642 4.869336 4.273337 5.821846 13 C 3.217432 4.469037 5.384710 4.965927 6.410686 14 H 2.496332 4.700362 5.666962 4.969870 6.559016 15 H 4.101315 5.541463 6.444540 6.014950 7.475655 16 H 3.572750 4.162276 4.997619 4.753543 6.042352 11 12 13 14 15 11 H 0.000000 12 C 4.969009 0.000000 13 C 5.334006 1.316467 0.000000 14 H 5.799614 1.076823 2.064362 0.000000 15 H 6.347165 2.085377 1.073388 2.392394 0.000000 16 H 4.880217 2.100990 1.072622 3.040927 1.819865 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 -0.403812 -0.357591 0.283963 2 6 0 0.531351 0.816691 -0.076192 3 1 0 -0.084174 -0.787565 1.228487 4 1 0 -0.329793 -1.127657 -0.475157 5 1 0 0.205157 1.242478 -1.021139 6 1 0 0.420019 1.600932 0.669289 7 6 0 -1.834154 0.110568 0.402555 8 6 0 -2.812907 -0.257336 -0.396563 9 1 0 -2.030289 0.806183 1.200991 10 1 0 -3.812443 0.114945 -0.276383 11 1 0 -2.655543 -0.948619 -1.204110 12 6 0 1.998323 0.461326 -0.182034 13 6 0 2.536916 -0.726631 -0.003814 14 1 0 2.638535 1.290231 -0.432221 15 1 0 3.594972 -0.877799 -0.102949 16 1 0 1.959259 -1.595293 0.245695 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5460299 1.5420711 1.4522423 ********************************************************************** 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 -- -11.17386 -11.17282 -11.16971 -11.16687 -11.15758 Alpha occ. eigenvalues -- -11.15599 -1.10019 -1.05220 -0.97380 -0.87781 Alpha occ. eigenvalues -- -0.76262 -0.74046 -0.65815 -0.64115 -0.60018 Alpha occ. eigenvalues -- -0.59726 -0.56298 -0.50648 -0.50330 -0.48489 Alpha occ. eigenvalues -- -0.46507 -0.36352 -0.36027 Alpha virt. eigenvalues -- 0.19060 0.19466 0.27720 0.29555 0.30168 Alpha virt. eigenvalues -- 0.31644 0.33334 0.34886 0.37020 0.37760 Alpha virt. eigenvalues -- 0.38552 0.40318 0.42081 0.51828 0.52922 Alpha virt. eigenvalues -- 0.60226 0.61152 0.87162 0.89735 0.92709 Alpha virt. eigenvalues -- 0.96659 0.97535 0.99316 1.03591 1.07129 Alpha virt. eigenvalues -- 1.07811 1.09915 1.11736 1.12617 1.13440 Alpha virt. eigenvalues -- 1.17590 1.20392 1.29480 1.33210 1.33787 Alpha virt. eigenvalues -- 1.36372 1.39248 1.39777 1.40969 1.43593 Alpha virt. eigenvalues -- 1.44923 1.49765 1.62180 1.63104 1.67515 Alpha virt. eigenvalues -- 1.73429 1.76184 1.99741 2.08577 2.22872 Alpha virt. eigenvalues -- 2.62220 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.442588 0.243120 0.385760 0.391874 -0.043907 -0.044970 2 C 0.243120 5.454808 -0.049072 -0.042658 0.381416 0.384050 3 H 0.385760 -0.049072 0.505938 -0.024287 0.003376 -0.001967 4 H 0.391874 -0.042658 -0.024287 0.492992 -0.002014 0.003086 5 H -0.043907 0.381416 0.003376 -0.002014 0.503666 -0.027955 6 H -0.044970 0.384050 -0.001967 0.003086 -0.027955 0.515715 7 C 0.281936 -0.087212 -0.046826 -0.048452 0.000275 -0.000277 8 C -0.080897 0.000863 0.001045 0.001749 0.000936 0.000220 9 H -0.040226 -0.000211 -0.000629 0.002180 0.000202 0.001521 10 H 0.002645 -0.000070 -0.000061 0.000056 -0.000011 0.000000 11 H -0.001940 0.000070 0.000060 0.002215 0.000070 0.000004 12 C -0.065698 0.270201 0.000402 -0.000169 -0.046851 -0.049006 13 C -0.005004 -0.070872 0.000793 0.000925 0.000892 0.001086 14 H 0.002251 -0.041535 -0.000012 -0.000008 -0.000705 -0.000779 15 H 0.000052 0.002539 -0.000017 -0.000016 -0.000050 -0.000052 16 H 0.000924 -0.002889 0.000506 0.000387 0.000057 0.000055 7 8 9 10 11 12 1 C 0.281936 -0.080897 -0.040226 0.002645 -0.001940 -0.065698 2 C -0.087212 0.000863 -0.000211 -0.000070 0.000070 0.270201 3 H -0.046826 0.001045 -0.000629 -0.000061 0.000060 0.000402 4 H -0.048452 0.001749 0.002180 0.000056 0.002215 -0.000169 5 H 0.000275 0.000936 0.000202 -0.000011 0.000070 -0.046851 6 H -0.000277 0.000220 0.001521 0.000000 0.000004 -0.049006 7 C 5.262841 0.545334 0.398024 -0.051252 -0.054693 0.003909 8 C 0.545334 5.196018 -0.041050 0.395956 0.399765 -0.000027 9 H 0.398024 -0.041050 0.459703 -0.002105 0.002308 -0.000039 10 H -0.051252 0.395956 -0.002105 0.466395 -0.021580 0.000001 11 H -0.054693 0.399765 0.002308 -0.021580 0.468365 -0.000002 12 C 0.003909 -0.000027 -0.000039 0.000001 -0.000002 5.243271 13 C -0.000019 0.000000 0.000000 0.000000 0.000000 0.546080 14 H -0.000037 0.000000 0.000000 0.000000 0.000000 0.403700 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051189 16 H 0.000034 -0.000001 0.000000 0.000000 0.000000 -0.051092 13 14 15 16 1 C -0.005004 0.002251 0.000052 0.000924 2 C -0.070872 -0.041535 0.002539 -0.002889 3 H 0.000793 -0.000012 -0.000017 0.000506 4 H 0.000925 -0.000008 -0.000016 0.000387 5 H 0.000892 -0.000705 -0.000050 0.000057 6 H 0.001086 -0.000779 -0.000052 0.000055 7 C -0.000019 -0.000037 0.000000 0.000034 8 C 0.000000 0.000000 0.000000 -0.000001 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.546080 0.403700 -0.051189 -0.051092 13 C 5.208945 -0.044321 0.397246 0.398960 14 H -0.044321 0.461642 -0.002687 0.002226 15 H 0.397246 -0.002687 0.465277 -0.022198 16 H 0.398960 0.002226 -0.022198 0.464350 Mulliken atomic charges: 1 1 C -0.468508 2 C -0.442548 3 H 0.224991 4 H 0.222140 5 H 0.230603 6 H 0.219270 7 C -0.203585 8 C -0.419911 9 H 0.220323 10 H 0.210027 11 H 0.205359 12 C -0.203490 13 C -0.434711 14 H 0.220264 15 H 0.211095 16 H 0.208681 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021377 2 C 0.007325 7 C 0.016738 8 C -0.004525 12 C 0.016774 13 C -0.014935 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 850.9683 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0283 Y= 0.2913 Z= 0.0433 Tot= 0.2959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4144 YY= -38.1405 ZZ= -40.2050 XY= -0.2808 XZ= -0.0048 YZ= 0.8466 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5055 YY= 0.7795 ZZ= -1.2850 XY= -0.2808 XZ= -0.0048 YZ= 0.8466 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6010 YYY= 0.0925 ZZZ= 0.7315 XYY= 4.5033 XXY= 2.5116 XXZ= -3.7648 XZZ= -4.2651 YZZ= 0.6314 YYZ= -0.0363 XYZ= -5.0326 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -891.9503 YYYY= -142.4558 ZZZZ= -81.5582 XXXY= -13.2961 XXXZ= 0.6294 YYYX= -0.3582 YYYZ= 1.4709 ZZZX= 1.0835 ZZZY= 1.7975 XXYY= -182.5981 XXZZ= -185.1110 YYZZ= -35.7250 XXYZ= 5.6771 YYXZ= 0.7690 ZZXY= 1.9157 N-N= 2.153720323592D+02 E-N=-9.689117268985D+02 KE= 2.312800459008D+02 1|1|UNPC-CHWS-279|FOpt|RHF|3-21G|C6H10|SP4109|09-Dec-2011|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,0.4353526939,1.632 8351209,0.0256632235|C,1.05134693,0.2173035708,0.0258071325|H,0.775684 3974,2.1666894404,-0.8565762792|H,0.7766294391,2.1782167902,0.89792110 27|H,0.7058721707,-0.311091083,0.9101533402|H,0.6716428842,-0.33537689 97,-0.8306626568|C,-1.0727135501,1.5633239442,0.0212683657|C,-1.845829 7766,1.975477347,1.0032668367|H,-1.514775673,1.1265241425,-0.858297976 8|H,-2.9148988599,1.8923300891,0.9554586354|H,-1.4413618111,2.41562020 63,1.89626654|C,2.5634483104,0.1740420079,-0.0084320478|C,3.3816016515 ,1.2050923122,-0.0338274426|H,2.9788120596,-0.8194470597,-0.0094935303 |H,4.4461636918,1.0695363523,-0.0560671344|H,3.0369394421,2.2208308088 ,-0.0333424587||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6909705|RMS D=6.529e-009|RMSF=2.259e-005|Dipole=-0.0213025,-0.107371,-0.0396124|Qu adrupole=0.5166028,0.1414644,-0.6580672,0.2659616,0.1053289,0.8324061| PG=C01 [X(C6H10)]||@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 14:25:27 2011.