Entering Link 1 = C:\G09W\l1.exe PID= 3580. 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 ti1_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 0.39827 0.38099 -0.06357 C 0.95586 -1.02686 -0.06339 H 0.77547 0.93103 -0.96601 H 0.77187 0.91157 0.85192 H 0.57869 -1.57689 0.83903 H 0.57862 -1.57709 -0.96567 C -1.14173 0.38099 -0.06357 C -1.85835 0.65168 -1.1458 H -1.59832 0.13864 0.90544 H -2.95662 0.6517 -1.1458 H -1.40176 0.89402 -2.11481 C 2.49586 -1.02683 -0.06346 C 3.21246 -1.59851 -1.02144 H 2.95249 -0.51497 0.79425 H 4.31072 -1.59851 -1.02148 H 2.75583 -2.11038 -1.87915 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) -104.05 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 75.9513 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 17.3197 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -162.679 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 135.8623 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -44.1365 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -120.82 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 59.1813 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 117.8093 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -62.1894 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 0.5467 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -179.4521 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 0.398273 0.380988 -0.063570 2 6 0 0.955864 -1.026863 -0.063392 3 1 0 0.775467 0.931026 -0.966006 4 1 0 0.771866 0.911573 0.851923 5 1 0 0.578689 -1.576887 0.839027 6 1 0 0.578625 -1.577088 -0.965667 7 6 0 -1.141727 0.380988 -0.063570 8 6 0 -1.858351 0.651678 -1.145804 9 1 0 -1.598322 0.138642 0.905436 10 1 0 -2.956617 0.651696 -1.145799 11 1 0 -1.401756 0.894019 -2.114810 12 6 0 2.495864 -1.026834 -0.063458 13 6 0 3.212457 -1.598514 -1.021440 14 1 0 2.952486 -0.514967 0.794255 15 1 0 4.310723 -1.598510 -1.021478 16 1 0 2.755835 -2.110377 -1.879155 --------------------------------------------------------------------- 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 3.450930 2.654686 3.313080 3.852949 9 H 2.232508 2.969999 3.124906 2.493607 2.772513 10 H 3.535505 4.392798 3.746839 4.237926 4.626500 11 H 2.776850 3.668308 2.461996 3.677832 4.330438 12 C 2.526233 1.540000 2.758183 2.750911 2.189200 13 C 3.571495 2.517311 3.512914 3.970707 3.224676 14 H 2.839472 2.232508 3.151004 2.606424 2.600882 15 H 4.488126 3.535505 4.347375 4.725850 4.170135 16 H 3.880896 2.776850 3.742437 4.530684 3.523221 6 7 8 9 10 6 H 0.000000 7 C 2.758161 0.000000 8 C 3.307370 1.325916 0.000000 9 H 3.344227 1.098263 2.130353 0.000000 10 H 4.183045 2.130336 1.098267 2.513117 0.000000 11 H 3.368800 2.130353 1.098263 3.119474 1.848052 12 C 2.189193 3.900517 4.790413 4.365713 5.806761 13 C 2.634510 4.877998 5.549047 5.465725 6.567830 14 H 3.140165 4.277988 5.316863 4.598849 6.327907 15 H 3.732577 5.879219 6.567821 6.453488 7.608753 16 H 2.420558 4.969330 5.427473 5.636552 6.387407 11 12 13 14 15 11 H 0.000000 12 C 4.805119 0.000000 13 C 5.357158 1.325916 0.000000 14 H 5.422852 1.098263 2.130353 0.000000 15 H 6.327757 2.130336 1.098267 2.513117 0.000000 16 H 5.134929 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 0.557448 -0.473160 -0.491198 2 6 0 -0.522375 -0.240904 0.544655 3 1 0 0.444819 0.274003 -1.320819 4 1 0 0.421011 -1.499836 -0.923100 5 1 0 -0.409757 -0.988054 1.374251 6 1 0 -0.390696 0.776945 0.998308 7 6 0 1.965483 -0.357750 0.121759 8 6 0 2.741739 0.701635 -0.060404 9 1 0 2.274584 -1.223998 0.721971 10 1 0 3.745901 0.783932 0.376718 11 1 0 2.432637 1.567884 -0.660612 12 6 0 -1.930398 -0.356254 -0.068342 13 6 0 -2.806917 0.638281 -0.042505 14 1 0 -2.149717 -1.329000 -0.528611 15 1 0 -3.811069 0.556012 -0.479653 16 1 0 -2.587597 1.611028 0.417761 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3429036 1.4482016 1.3831457 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 211.7034574572 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) = -231.683918895 A.U. after 11 cycles Convg = 0.5774D-08 -V/T = 2.0040 ********************************************************************** 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 -- -11.18069 -11.18029 -11.17656 -11.17599 -11.16679 Alpha occ. eigenvalues -- -11.16633 -1.09385 -1.04555 -0.97303 -0.85040 Alpha occ. eigenvalues -- -0.75189 -0.74996 -0.65402 -0.62435 -0.60025 Alpha occ. eigenvalues -- -0.58466 -0.54603 -0.52011 -0.49801 -0.47126 Alpha occ. eigenvalues -- -0.45047 -0.37175 -0.35395 Alpha virt. eigenvalues -- 0.18196 0.18958 0.27095 0.28712 0.29691 Alpha virt. eigenvalues -- 0.30164 0.33186 0.34543 0.35197 0.35669 Alpha virt. eigenvalues -- 0.37584 0.38378 0.45259 0.50480 0.51536 Alpha virt. eigenvalues -- 0.59384 0.60130 0.87496 0.90181 0.94133 Alpha virt. eigenvalues -- 0.95779 0.97034 0.99185 1.00719 1.02751 Alpha virt. eigenvalues -- 1.08264 1.10111 1.11512 1.11646 1.13751 Alpha virt. eigenvalues -- 1.16623 1.18198 1.26179 1.29251 1.31872 Alpha virt. eigenvalues -- 1.33782 1.36243 1.37188 1.38341 1.39295 Alpha virt. eigenvalues -- 1.42107 1.45616 1.59902 1.62192 1.71337 Alpha virt. eigenvalues -- 1.73645 1.80952 1.99213 2.13209 2.22408 Alpha virt. eigenvalues -- 2.51171 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.477786 0.205947 0.388607 0.384862 -0.052207 -0.045281 2 C 0.205947 5.476037 -0.045783 -0.053589 0.383613 0.387771 3 H 0.388607 -0.045783 0.495624 -0.020160 0.003116 -0.001145 4 H 0.384862 -0.053589 -0.020160 0.522517 -0.001467 0.003203 5 H -0.052207 0.383613 0.003116 -0.001467 0.521132 -0.021218 6 H -0.045281 0.387771 -0.001145 0.003203 -0.021218 0.498746 7 C 0.280565 -0.084808 -0.044506 -0.042825 0.000343 -0.000599 8 C -0.082996 0.000658 0.001684 0.001477 0.000261 0.001488 9 H -0.039040 0.001048 0.001769 -0.000723 0.001012 0.000155 10 H 0.002477 -0.000065 0.000049 -0.000051 0.000000 -0.000015 11 H -0.002343 0.000168 0.001968 0.000056 0.000004 0.000145 12 C -0.083192 0.276542 -0.000055 -0.000101 -0.044008 -0.045297 13 C 0.001357 -0.079162 0.000680 0.000166 0.000315 0.002156 14 H 0.000235 -0.039699 0.000267 0.001783 0.000119 0.001830 15 H -0.000070 0.002548 -0.000010 0.000001 -0.000057 0.000068 16 H 0.000091 -0.002348 0.000047 0.000002 0.000086 0.002160 7 8 9 10 11 12 1 C 0.280565 -0.082996 -0.039040 0.002477 -0.002343 -0.083192 2 C -0.084808 0.000658 0.001048 -0.000065 0.000168 0.276542 3 H -0.044506 0.001684 0.001769 0.000049 0.001968 -0.000055 4 H -0.042825 0.001477 -0.000723 -0.000051 0.000056 -0.000101 5 H 0.000343 0.000261 0.001012 0.000000 0.000004 -0.044008 6 H -0.000599 0.001488 0.000155 -0.000015 0.000145 -0.045297 7 C 5.263155 0.540385 0.393915 -0.047643 -0.051732 0.004595 8 C 0.540385 5.194483 -0.034622 0.390794 0.397142 -0.000034 9 H 0.393915 -0.034622 0.455483 -0.001849 0.001891 -0.000066 10 H -0.047643 0.390794 -0.001849 0.473221 -0.023046 0.000001 11 H -0.051732 0.397142 0.001891 -0.023046 0.471095 -0.000006 12 C 0.004595 -0.000034 -0.000066 0.000001 -0.000006 5.262359 13 C -0.000052 0.000000 0.000000 0.000000 0.000000 0.545306 14 H -0.000069 0.000000 0.000002 0.000000 0.000000 0.392456 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.048224 16 H -0.000003 0.000000 0.000000 0.000000 0.000000 -0.051407 13 14 15 16 1 C 0.001357 0.000235 -0.000070 0.000091 2 C -0.079162 -0.039699 0.002548 -0.002348 3 H 0.000680 0.000267 -0.000010 0.000047 4 H 0.000166 0.001783 0.000001 0.000002 5 H 0.000315 0.000119 -0.000057 0.000086 6 H 0.002156 0.001830 0.000068 0.002160 7 C -0.000052 -0.000069 0.000000 -0.000003 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000002 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 0.545306 0.392456 -0.048224 -0.051407 13 C 5.188957 -0.034183 0.390630 0.396964 14 H -0.034183 0.457358 -0.001829 0.001893 15 H 0.390630 -0.001829 0.474721 -0.023108 16 H 0.396964 0.001893 -0.023108 0.470966 Mulliken atomic charges: 1 1 C -0.436798 2 C -0.428880 3 H 0.217847 4 H 0.204848 5 H 0.208955 6 H 0.215834 7 C -0.210721 8 C -0.410718 9 H 0.221025 10 H 0.206127 11 H 0.204658 12 C -0.208868 13 C -0.413134 14 H 0.219837 15 H 0.205330 16 H 0.204656 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014103 2 C -0.004091 7 C 0.010305 8 C 0.000067 12 C 0.010969 13 C -0.003148 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 892.5953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0233 Y= -0.1843 Z= 0.0344 Tot= 0.1889 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3355 YY= -36.8504 ZZ= -41.3458 XY= 0.1286 XZ= 1.9055 YZ= -0.3414 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1583 YY= 2.3268 ZZ= -2.1686 XY= 0.1286 XZ= 1.9055 YZ= -0.3414 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5973 YYY= -0.0427 ZZZ= 0.2045 XYY= -0.3700 XXY= 5.0957 XXZ= 0.1168 XZZ= 0.7487 YZZ= -0.6979 YYZ= -0.0309 XYZ= -4.7624 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -973.7213 YYYY= -133.4278 ZZZZ= -94.6035 XXXY= 3.0988 XXXZ= 40.5118 YYYX= -0.6348 YYYZ= 0.3432 ZZZX= 1.0025 ZZZY= -2.0758 XXYY= -182.6803 XXZZ= -199.2948 YYZZ= -36.7563 XXYZ= -0.9413 YYXZ= -1.2944 ZZXY= 0.3739 N-N= 2.117034574572D+02 E-N=-9.611699000931D+02 KE= 2.307675196933D+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 -0.003772816 0.032605598 -0.000517494 2 6 0.003373559 -0.035168298 -0.002465069 3 1 -0.008117280 -0.010933542 0.020607270 4 1 -0.008198631 -0.007565538 -0.019765915 5 1 0.008353673 0.010248359 -0.017503534 6 1 0.008858245 0.011185458 0.019862348 7 6 0.007196066 0.003735650 -0.000265507 8 6 -0.008789353 -0.000004096 -0.001766044 9 1 0.002336406 0.003051335 -0.016429675 10 1 0.017050652 -0.001349280 0.002202348 11 1 -0.003986330 -0.003231441 0.016383241 12 6 -0.008043887 -0.003882537 -0.000991379 13 6 0.009125232 -0.000355404 -0.001906114 14 1 -0.002520427 -0.008265051 -0.014059238 15 1 -0.017000306 0.001455180 0.002038277 16 1 0.004135198 0.008473608 0.014576485 ------------------------------------------------------------------- Cartesian Forces: Max 0.035168298 RMS 0.011722674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024660282 RMS 0.008912033 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 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 1556895 trying DSYEV. 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=-1.61648023D-02 EMin= 2.36824099D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04034759 RMS(Int)= 0.00055173 Iteration 2 RMS(Cart)= 0.00076153 RMS(Int)= 0.00009380 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00009380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86152 0.01748 0.00000 0.05370 0.05370 2.91522 R2 2.12055 -0.02466 0.00000 -0.07481 -0.07481 2.04574 R3 2.12055 -0.02243 0.00000 -0.06805 -0.06805 2.05250 R4 2.91018 -0.01381 0.00000 -0.04582 -0.04582 2.86436 R5 2.12049 -0.02191 0.00000 -0.06645 -0.06645 2.05404 R6 2.12050 -0.02443 0.00000 -0.07412 -0.07412 2.04639 R7 2.91018 -0.01430 0.00000 -0.04747 -0.04747 2.86271 R8 2.50562 -0.01697 0.00000 -0.02734 -0.02734 2.47828 R9 2.07542 -0.01614 0.00000 -0.04548 -0.04548 2.02994 R10 2.07542 -0.01705 0.00000 -0.04804 -0.04804 2.02738 R11 2.07542 -0.01683 0.00000 -0.04741 -0.04741 2.02801 R12 2.50562 -0.01678 0.00000 -0.02702 -0.02702 2.47860 R13 2.07542 -0.01588 0.00000 -0.04474 -0.04474 2.03067 R14 2.07542 -0.01700 0.00000 -0.04790 -0.04790 2.02752 R15 2.07542 -0.01705 0.00000 -0.04805 -0.04805 2.02737 A1 1.90927 0.00057 0.00000 0.00700 0.00699 1.91626 A2 1.89327 0.00217 0.00000 0.01806 0.01807 1.91134 A3 1.94790 -0.00007 0.00000 0.00283 0.00283 1.95073 A4 1.88854 -0.00137 0.00000 -0.01654 -0.01664 1.87191 A5 1.91361 0.00005 0.00000 -0.00079 -0.00084 1.91277 A6 1.91020 -0.00139 0.00000 -0.01106 -0.01113 1.89907 A7 1.90927 0.00031 0.00000 0.00329 0.00332 1.91259 A8 1.90922 0.00027 0.00000 0.00696 0.00695 1.91617 A9 1.94788 0.00159 0.00000 0.00734 0.00733 1.95521 A10 1.86847 0.00005 0.00000 -0.00192 -0.00198 1.86649 A11 1.91365 -0.00154 0.00000 -0.01294 -0.01296 1.90069 A12 1.91363 -0.00074 0.00000 -0.00307 -0.00313 1.91050 A13 2.14180 0.00523 0.00000 0.02216 0.02206 2.16386 A14 1.99956 0.00237 0.00000 0.01725 0.01715 2.01671 A15 2.14183 -0.00761 0.00000 -0.03941 -0.03949 2.10234 A16 2.14180 -0.00112 0.00000 -0.00636 -0.00636 2.13544 A17 2.14183 -0.00287 0.00000 -0.01631 -0.01631 2.12553 A18 1.99956 0.00399 0.00000 0.02267 0.02267 2.02222 A19 2.14180 0.00643 0.00000 0.02722 0.02720 2.16899 A20 1.99956 0.00144 0.00000 0.01283 0.01280 2.01236 A21 2.14183 -0.00787 0.00000 -0.04005 -0.04007 2.10176 A22 2.14180 -0.00121 0.00000 -0.00684 -0.00684 2.13495 A23 2.14183 -0.00277 0.00000 -0.01572 -0.01572 2.12612 A24 1.99956 0.00397 0.00000 0.02256 0.02256 2.02211 D1 3.14158 -0.00035 0.00000 -0.00029 -0.00029 3.14129 D2 -1.10008 0.00004 0.00000 0.00328 0.00326 -1.09681 D3 1.02073 0.00033 0.00000 0.00896 0.00897 1.02970 D4 1.08507 -0.00027 0.00000 0.00524 0.00525 1.09032 D5 3.12659 0.00011 0.00000 0.00881 0.00881 3.13540 D6 -1.03579 0.00041 0.00000 0.01449 0.01451 -1.02127 D7 -1.02078 0.00006 0.00000 0.00533 0.00532 -1.01546 D8 1.02074 0.00045 0.00000 0.00890 0.00888 1.02962 D9 3.14155 0.00074 0.00000 0.01459 0.01459 -3.12705 D10 -1.81602 0.00028 0.00000 -0.00980 -0.00964 -1.82565 D11 1.32560 -0.00050 0.00000 -0.03506 -0.03525 1.29035 D12 0.30229 0.00099 0.00000 0.00037 0.00050 0.30279 D13 -2.83928 0.00021 0.00000 -0.02490 -0.02511 -2.86440 D14 2.37124 -0.00148 0.00000 -0.02685 -0.02662 2.34462 D15 -0.77033 -0.00226 0.00000 -0.05212 -0.05224 -0.82257 D16 -2.10871 0.00017 0.00000 0.01021 0.01029 -2.09842 D17 1.03291 -0.00021 0.00000 -0.00209 -0.00217 1.03073 D18 2.05616 -0.00022 0.00000 0.01004 0.01015 2.06631 D19 -1.08541 -0.00060 0.00000 -0.00226 -0.00231 -1.08772 D20 0.00954 0.00106 0.00000 0.02174 0.02179 0.03134 D21 -3.13203 0.00068 0.00000 0.00944 0.00933 -3.12270 D22 -3.14157 -0.00110 0.00000 -0.02809 -0.02784 3.11378 D23 0.00003 -0.00116 0.00000 -0.02931 -0.02906 -0.02903 D24 0.00000 -0.00025 0.00000 -0.00077 -0.00102 -0.00103 D25 -3.14159 -0.00031 0.00000 -0.00200 -0.00225 3.13935 D26 -3.14157 -0.00039 0.00000 -0.01048 -0.01036 3.13125 D27 0.00003 -0.00037 0.00000 -0.01025 -0.01014 -0.01011 D28 0.00000 0.00003 0.00000 0.00282 0.00271 0.00270 D29 -3.14159 0.00004 0.00000 0.00305 0.00293 -3.13866 Item Value Threshold Converged? Maximum Force 0.024660 0.000450 NO RMS Force 0.008912 0.000300 NO Maximum Displacement 0.123410 0.001800 NO RMS Displacement 0.040212 0.001200 NO Predicted change in Energy=-8.554582D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.392586 0.392545 -0.087391 2 6 0 0.961856 -1.041229 -0.080792 3 1 0 0.750160 0.924932 -0.959534 4 1 0 0.750428 0.928970 0.786617 5 1 0 0.601041 -1.572438 0.796186 6 1 0 0.602731 -1.582263 -0.947386 7 6 0 -1.123122 0.395616 -0.076013 8 6 0 -1.863448 0.663271 -1.124908 9 1 0 -1.579909 0.135377 0.860748 10 1 0 -2.935425 0.633590 -1.093660 11 1 0 -1.429773 0.927516 -2.070323 12 6 0 2.476679 -1.050991 -0.071691 13 6 0 3.217383 -1.603522 -1.002504 14 1 0 2.934121 -0.552566 0.763207 15 1 0 4.289609 -1.583902 -0.969317 16 1 0 2.784457 -2.104337 -1.846744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542666 0.000000 3 H 1.082556 2.163976 0.000000 4 H 1.086137 2.163049 1.746156 0.000000 5 H 2.164560 1.086950 3.056411 2.505883 0.000000 6 H 2.164167 1.082900 2.511555 3.055302 1.743600 7 C 1.515754 2.532129 2.137749 2.130443 2.758025 8 C 2.497884 3.460902 2.631873 3.249134 3.842226 9 H 2.203597 2.954906 3.060400 2.462875 2.770802 10 H 3.485160 4.361161 3.699514 4.148277 4.576535 11 H 2.745761 3.681586 2.446622 3.593797 4.311710 12 C 2.535249 1.514882 2.770092 2.763491 2.131464 13 C 3.577876 2.500626 3.533005 3.962366 3.175138 14 H 2.841857 2.200217 3.149687 2.638942 2.546467 15 H 4.457681 3.486820 4.338439 4.682268 4.089336 16 H 3.879534 2.751483 3.755260 4.502534 3.469193 6 7 8 9 10 6 H 0.000000 7 C 2.765839 0.000000 8 C 3.340056 1.311450 0.000000 9 H 3.314145 1.074197 2.074101 0.000000 10 H 4.177314 2.092052 1.072844 2.430093 0.000000 11 H 3.419218 2.086677 1.073176 3.039934 1.818585 12 C 2.135596 3.879595 4.783792 4.328143 5.759610 13 C 2.615319 4.867743 5.564906 5.432264 6.547521 14 H 3.069492 4.250242 5.297160 4.567193 6.269489 15 H 3.686943 5.832164 6.552412 6.384066 7.558694 16 H 2.416885 4.965322 5.457446 5.603081 6.385956 11 12 13 14 15 11 H 0.000000 12 C 4.813458 0.000000 13 C 5.398374 1.311620 0.000000 14 H 5.409538 1.074586 2.074243 0.000000 15 H 6.342772 2.091994 1.072919 2.429535 0.000000 16 H 5.196330 2.086882 1.072838 3.040105 1.818300 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 0.571140 -0.457258 -0.497643 2 6 0 -0.536567 -0.220547 0.549625 3 1 0 0.473498 0.259596 -1.302948 4 1 0 0.455216 -1.446402 -0.931060 5 1 0 -0.435540 -0.942104 1.356228 6 1 0 -0.421450 0.762381 0.989254 7 6 0 1.954273 -0.350357 0.113115 8 6 0 2.750997 0.678152 -0.052122 9 1 0 2.253369 -1.177158 0.730238 10 1 0 3.715874 0.737493 0.413157 11 1 0 2.474717 1.514408 -0.665353 12 6 0 -1.921871 -0.346034 -0.050419 13 6 0 -2.813557 0.615833 -0.057761 14 1 0 -2.143768 -1.297155 -0.498601 15 1 0 -3.783517 0.495568 -0.500331 16 1 0 -2.614889 1.574638 0.380653 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8911427 1.4465270 1.3894611 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6309753247 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) = -231.692000818 A.U. after 11 cycles Convg = 0.4318D-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 -0.005138419 0.005486900 0.001132908 2 6 0.004706820 -0.005929419 0.000844882 3 1 0.001241923 -0.001239760 -0.001408373 4 1 0.001691446 -0.000808324 0.000354600 5 1 -0.001171842 0.001514544 0.000892995 6 1 -0.001266694 0.001266700 -0.001097131 7 6 0.007389865 -0.002339342 0.002668443 8 6 -0.004642955 0.001315490 -0.004078282 9 1 -0.001556587 -0.000965136 0.000912893 10 1 -0.000532413 -0.000015277 0.000893091 11 1 0.000869671 0.000314787 -0.000999157 12 6 -0.007257283 0.003027811 0.002524571 13 6 0.004433317 -0.001713150 -0.003612513 14 1 0.001689087 0.000360237 0.001085902 15 1 0.000462407 0.000250968 0.000919871 16 1 -0.000918344 -0.000527029 -0.001034701 ------------------------------------------------------------------- Cartesian Forces: Max 0.007389865 RMS 0.002734694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006106844 RMS 0.001412244 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= -8.08D-03 DEPred=-8.55D-03 R= 9.45D-01 SS= 1.41D+00 RLast= 2.42D-01 DXNew= 5.0454D-01 7.2495D-01 Trust test= 9.45D-01 RLast= 2.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00577 0.01434 0.01440 Eigenvalues --- 0.03068 0.03069 0.03069 0.03077 0.04144 Eigenvalues --- 0.04181 0.05447 0.05476 0.09172 0.09298 Eigenvalues --- 0.12719 0.12745 0.15720 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16029 0.21592 0.21942 Eigenvalues --- 0.21989 0.22010 0.28035 0.28519 0.30611 Eigenvalues --- 0.31342 0.31348 0.31349 0.31852 0.33829 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.35807 Eigenvalues --- 0.60480 0.63721 RFO step: Lambda=-8.92663974D-04 EMin= 2.36705529D-03 Quartic linear search produced a step of -0.02374. Iteration 1 RMS(Cart)= 0.06072186 RMS(Int)= 0.00151124 Iteration 2 RMS(Cart)= 0.00207961 RMS(Int)= 0.00005438 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00005436 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91522 0.00188 -0.00127 0.00907 0.00780 2.92302 R2 2.04574 0.00094 0.00178 -0.00151 0.00026 2.04600 R3 2.05250 0.00044 0.00162 -0.00264 -0.00103 2.05148 R4 2.86436 -0.00154 0.00109 -0.00795 -0.00686 2.85750 R5 2.05404 0.00037 0.00158 -0.00278 -0.00120 2.05284 R6 2.04639 0.00067 0.00176 -0.00231 -0.00055 2.04583 R7 2.86271 -0.00160 0.00113 -0.00827 -0.00714 2.85557 R8 2.47828 0.00611 0.00065 0.00825 0.00890 2.48718 R9 2.02994 0.00169 0.00108 0.00218 0.00326 2.03320 R10 2.02738 0.00056 0.00114 -0.00122 -0.00008 2.02730 R11 2.02801 0.00131 0.00113 0.00097 0.00210 2.03011 R12 2.47860 0.00573 0.00064 0.00766 0.00831 2.48691 R13 2.03067 0.00173 0.00106 0.00233 0.00340 2.03407 R14 2.02752 0.00050 0.00114 -0.00140 -0.00026 2.02726 R15 2.02737 0.00143 0.00114 0.00128 0.00242 2.02979 A1 1.91626 -0.00067 -0.00017 -0.01029 -0.01044 1.90582 A2 1.91134 -0.00098 -0.00043 -0.01152 -0.01192 1.89942 A3 1.95073 -0.00172 -0.00007 -0.00890 -0.00895 1.94178 A4 1.87191 0.00030 0.00039 0.00601 0.00620 1.87810 A5 1.91277 0.00144 0.00002 0.01171 0.01163 1.92440 A6 1.89907 0.00172 0.00026 0.01379 0.01396 1.91303 A7 1.91259 -0.00094 -0.00008 -0.01264 -0.01271 1.89987 A8 1.91617 -0.00114 -0.00016 -0.01266 -0.01280 1.90337 A9 1.95521 -0.00125 -0.00017 -0.00730 -0.00747 1.94775 A10 1.86649 0.00062 0.00005 0.01088 0.01072 1.87721 A11 1.90069 0.00123 0.00031 0.00913 0.00932 1.91001 A12 1.91050 0.00158 0.00007 0.01363 0.01361 1.92411 A13 2.16386 0.00174 -0.00052 0.00903 0.00851 2.17237 A14 2.01671 0.00007 -0.00041 0.00291 0.00251 2.01921 A15 2.10234 -0.00181 0.00094 -0.01194 -0.01100 2.09134 A16 2.13544 -0.00089 0.00015 -0.00580 -0.00566 2.12978 A17 2.12553 0.00007 0.00039 -0.00059 -0.00021 2.12531 A18 2.02222 0.00082 -0.00054 0.00639 0.00585 2.02807 A19 2.16899 0.00149 -0.00065 0.00820 0.00755 2.17655 A20 2.01236 0.00033 -0.00030 0.00405 0.00374 2.01610 A21 2.10176 -0.00181 0.00095 -0.01220 -0.01126 2.09051 A22 2.13495 -0.00097 0.00016 -0.00628 -0.00612 2.12883 A23 2.12612 0.00011 0.00037 -0.00033 0.00004 2.12616 A24 2.02211 0.00086 -0.00054 0.00661 0.00607 2.02819 D1 3.14129 0.00004 0.00001 0.01808 0.01809 -3.12380 D2 -1.09681 -0.00042 -0.00008 0.01646 0.01638 -1.08044 D3 1.02970 -0.00005 -0.00021 0.02002 0.01980 1.04949 D4 1.09032 0.00065 -0.00012 0.02363 0.02351 1.11383 D5 3.13540 0.00019 -0.00021 0.02200 0.02179 -3.12599 D6 -1.02127 0.00056 -0.00034 0.02556 0.02521 -0.99606 D7 -1.01546 0.00025 -0.00013 0.01983 0.01971 -0.99575 D8 1.02962 -0.00021 -0.00021 0.01820 0.01799 1.04762 D9 -3.12705 0.00016 -0.00035 0.02176 0.02141 -3.10564 D10 -1.82565 -0.00047 0.00023 -0.12540 -0.12518 -1.95083 D11 1.29035 -0.00043 0.00084 -0.12529 -0.12445 1.16590 D12 0.30279 -0.00147 -0.00001 -0.13628 -0.13639 0.16640 D13 -2.86440 -0.00143 0.00060 -0.13617 -0.13566 -3.00006 D14 2.34462 0.00069 0.00063 -0.11456 -0.11384 2.23078 D15 -0.82257 0.00073 0.00124 -0.11445 -0.11311 -0.93567 D16 -2.09842 0.00013 -0.00024 0.04981 0.04956 -2.04886 D17 1.03073 0.00022 0.00005 0.05423 0.05430 1.08503 D18 2.06631 0.00129 -0.00024 0.06421 0.06405 2.13036 D19 -1.08772 0.00137 0.00005 0.06863 0.06879 -1.01893 D20 0.03134 -0.00104 -0.00052 0.03836 0.03774 0.06907 D21 -3.12270 -0.00096 -0.00022 0.04279 0.04248 -3.08022 D22 3.11378 0.00023 0.00066 0.00499 0.00565 3.11942 D23 -0.02903 0.00001 0.00069 -0.00184 -0.00116 -0.03019 D24 -0.00103 0.00016 0.00002 0.00465 0.00468 0.00366 D25 3.13935 -0.00006 0.00005 -0.00218 -0.00212 3.13723 D26 3.13125 0.00027 0.00025 0.00877 0.00900 3.14025 D27 -0.01011 0.00012 0.00024 0.00406 0.00429 -0.00582 D28 0.00270 0.00016 -0.00006 0.00401 0.00396 0.00666 D29 -3.13866 0.00001 -0.00007 -0.00070 -0.00075 -3.13941 Item Value Threshold Converged? Maximum Force 0.006107 0.000450 NO RMS Force 0.001412 0.000300 NO Maximum Displacement 0.233628 0.001800 NO RMS Displacement 0.060908 0.001200 NO Predicted change in Energy=-4.941916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.394169 0.376784 -0.135616 2 6 0 0.964917 -1.059316 -0.069027 3 1 0 0.744251 0.857380 -1.040435 4 1 0 0.776056 0.944997 0.706887 5 1 0 0.595841 -1.542375 0.831261 6 1 0 0.598857 -1.624788 -0.916543 7 6 0 -1.117474 0.368185 -0.098495 8 6 0 -1.889320 0.709511 -1.108461 9 1 0 -1.559530 0.034017 0.823747 10 1 0 -2.959530 0.669800 -1.045409 11 1 0 -1.481535 1.051147 -2.041780 12 6 0 2.475955 -1.057233 -0.055169 13 6 0 3.234584 -1.594447 -0.986715 14 1 0 2.931201 -0.566823 0.787950 15 1 0 4.305660 -1.566451 -0.933111 16 1 0 2.815272 -2.089815 -1.842590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546794 0.000000 3 H 1.082695 2.160104 0.000000 4 H 1.085594 2.157541 1.749807 0.000000 5 H 2.158401 1.086316 3.046982 2.496992 0.000000 6 H 2.158248 1.082609 2.489508 3.044786 1.749749 7 C 1.512123 2.524872 2.143032 2.137009 2.729494 8 C 2.504288 3.515088 2.638597 3.233446 3.874215 9 H 2.203362 2.892275 3.075794 2.509682 2.670337 10 H 3.487245 4.398232 3.708532 4.135321 4.588712 11 H 2.757987 3.785622 2.448338 3.558532 4.392746 12 C 2.529171 1.511103 2.763202 2.734832 2.134467 13 C 3.560629 2.505974 3.495154 3.919365 3.204795 14 H 2.860053 2.200735 3.186549 2.633785 2.531301 15 H 4.439811 3.487749 4.309305 4.631962 4.108083 16 H 3.854817 2.762475 3.690330 4.457389 3.517818 6 7 8 9 10 6 H 0.000000 7 C 2.754440 0.000000 8 C 3.417135 1.316161 0.000000 9 H 3.230926 1.075924 2.073277 0.000000 10 H 4.236019 2.093033 1.072801 2.420323 0.000000 11 H 3.571389 2.091730 1.074286 3.041690 1.822814 12 C 2.141863 3.866060 4.825602 4.271821 5.788584 13 C 2.636835 4.856055 5.619381 5.377100 6.595249 14 H 3.076429 4.248741 5.335057 4.530890 6.292150 15 H 3.707299 5.818057 6.602161 6.328389 7.602396 16 H 2.446693 4.954808 5.523438 5.546071 6.449753 11 12 13 14 15 11 H 0.000000 12 C 4.904447 0.000000 13 C 5.509456 1.316015 0.000000 14 H 5.486113 1.076384 2.073039 0.000000 15 H 6.447681 2.092345 1.072782 2.418769 0.000000 16 H 5.326149 2.091945 1.074120 3.041823 1.822723 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 0.562633 -0.368156 -0.528057 2 6 0 -0.548752 -0.274099 0.543645 3 1 0 0.457141 0.454939 -1.223481 4 1 0 0.432840 -1.289406 -1.087493 5 1 0 -0.426877 -1.091681 1.248478 6 1 0 -0.432170 0.651181 1.093471 7 6 0 1.936387 -0.347248 0.103513 8 6 0 2.798271 0.639695 -0.020499 9 1 0 2.185556 -1.202669 0.706655 10 1 0 3.756387 0.622296 0.461799 11 1 0 2.583607 1.506438 -0.617798 12 6 0 -1.925543 -0.344695 -0.075139 13 6 0 -2.821068 0.618185 -0.022316 14 1 0 -2.154179 -1.259474 -0.594280 15 1 0 -3.786876 0.521394 -0.479161 16 1 0 -2.626997 1.544888 0.484924 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2315961 1.4296983 1.3815339 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3993494042 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) = -231.692533235 A.U. after 11 cycles Convg = 0.5921D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002612707 0.001794394 0.000463931 2 6 0.002174605 -0.001687951 0.000086373 3 1 0.000050890 0.000013562 -0.000782628 4 1 0.000272192 0.000569070 0.000617256 5 1 -0.000213705 -0.000122398 0.000488498 6 1 -0.000076790 -0.000371090 -0.000674995 7 6 0.001692399 0.000179813 -0.001221576 8 6 0.000149593 0.000570324 0.000258950 9 1 -0.000197008 -0.000436449 0.000521423 10 1 -0.000439710 -0.000115695 0.000330371 11 1 0.000213104 -0.000164394 -0.000292755 12 6 -0.001269026 -0.000619017 -0.000034711 13 6 -0.000197415 0.000083301 -0.000072773 14 1 0.000271364 0.000153722 0.000374879 15 1 0.000460161 0.000430130 0.000105366 16 1 -0.000277948 -0.000277322 -0.000167608 ------------------------------------------------------------------- Cartesian Forces: Max 0.002612707 RMS 0.000774492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002564114 RMS 0.000466083 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= -5.32D-04 DEPred=-4.94D-04 R= 1.08D+00 SS= 1.41D+00 RLast= 3.43D-01 DXNew= 8.4853D-01 1.0294D+00 Trust test= 1.08D+00 RLast= 3.43D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00237 0.00565 0.01428 0.01439 Eigenvalues --- 0.03067 0.03069 0.03073 0.03126 0.04216 Eigenvalues --- 0.04250 0.05482 0.05532 0.09031 0.09370 Eigenvalues --- 0.12658 0.12692 0.15218 0.15999 0.16000 Eigenvalues --- 0.16000 0.16021 0.16079 0.20858 0.21965 Eigenvalues --- 0.22008 0.22146 0.27125 0.28535 0.30307 Eigenvalues --- 0.31348 0.31349 0.31371 0.32399 0.33857 Eigenvalues --- 0.33875 0.33875 0.33875 0.33966 0.35900 Eigenvalues --- 0.60481 0.64621 RFO step: Lambda=-1.08455726D-04 EMin= 2.24948083D-03 Quartic linear search produced a step of 0.22340. Iteration 1 RMS(Cart)= 0.03059781 RMS(Int)= 0.00031710 Iteration 2 RMS(Cart)= 0.00047725 RMS(Int)= 0.00001532 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92302 0.00256 0.00174 0.00971 0.01146 2.93447 R2 2.04600 0.00068 0.00006 0.00193 0.00199 2.04799 R3 2.05148 0.00087 -0.00023 0.00291 0.00268 2.05416 R4 2.85750 -0.00143 -0.00153 -0.00574 -0.00727 2.85023 R5 2.05284 0.00053 -0.00027 0.00161 0.00135 2.05419 R6 2.04583 0.00075 -0.00012 0.00231 0.00219 2.04802 R7 2.85557 -0.00101 -0.00160 -0.00394 -0.00553 2.85004 R8 2.48718 -0.00011 0.00199 -0.00148 0.00050 2.48769 R9 2.03320 0.00066 0.00073 0.00161 0.00234 2.03554 R10 2.02730 0.00046 -0.00002 0.00125 0.00123 2.02853 R11 2.03011 0.00028 0.00047 0.00035 0.00082 2.03093 R12 2.48691 -0.00001 0.00186 -0.00122 0.00064 2.48755 R13 2.03407 0.00048 0.00076 0.00093 0.00169 2.03576 R14 2.02726 0.00048 -0.00006 0.00132 0.00126 2.02852 R15 2.02979 0.00037 0.00054 0.00062 0.00116 2.03096 A1 1.90582 -0.00013 -0.00233 -0.00015 -0.00248 1.90334 A2 1.89942 0.00002 -0.00266 0.00258 -0.00008 1.89935 A3 1.94178 0.00017 -0.00200 0.00178 -0.00021 1.94157 A4 1.87810 0.00011 0.00138 0.00074 0.00208 1.88018 A5 1.92440 -0.00008 0.00260 -0.00270 -0.00013 1.92427 A6 1.91303 -0.00010 0.00312 -0.00222 0.00088 1.91390 A7 1.89987 0.00002 -0.00284 0.00134 -0.00150 1.89837 A8 1.90337 0.00010 -0.00286 0.00225 -0.00060 1.90277 A9 1.94775 -0.00024 -0.00167 -0.00079 -0.00245 1.94529 A10 1.87721 0.00004 0.00239 0.00043 0.00278 1.87999 A11 1.91001 0.00007 0.00208 -0.00115 0.00090 1.91091 A12 1.92411 0.00002 0.00304 -0.00199 0.00102 1.92514 A13 2.17237 0.00063 0.00190 0.00271 0.00461 2.17698 A14 2.01921 -0.00039 0.00056 -0.00246 -0.00191 2.01731 A15 2.09134 -0.00023 -0.00246 -0.00014 -0.00261 2.08873 A16 2.12978 -0.00036 -0.00126 -0.00212 -0.00339 2.12638 A17 2.12531 0.00007 -0.00005 0.00042 0.00036 2.12568 A18 2.02807 0.00029 0.00131 0.00176 0.00306 2.03113 A19 2.17655 0.00011 0.00169 -0.00005 0.00160 2.17815 A20 2.01610 0.00002 0.00084 -0.00006 0.00074 2.01684 A21 2.09051 -0.00013 -0.00251 0.00000 -0.00255 2.08796 A22 2.12883 -0.00028 -0.00137 -0.00148 -0.00285 2.12598 A23 2.12616 -0.00001 0.00001 -0.00021 -0.00020 2.12596 A24 2.02819 0.00029 0.00136 0.00170 0.00306 2.03124 D1 -3.12380 0.00006 0.00404 0.01042 0.01446 -3.10934 D2 -1.08044 0.00017 0.00366 0.01295 0.01661 -1.06383 D3 1.04949 0.00010 0.00442 0.01146 0.01588 1.06538 D4 1.11383 -0.00002 0.00525 0.00815 0.01341 1.12723 D5 -3.12599 0.00010 0.00487 0.01068 0.01555 -3.11044 D6 -0.99606 0.00003 0.00563 0.00919 0.01482 -0.98124 D7 -0.99575 -0.00001 0.00440 0.00809 0.01250 -0.98325 D8 1.04762 0.00010 0.00402 0.01063 0.01465 1.06226 D9 -3.10564 0.00003 0.00478 0.00914 0.01392 -3.09172 D10 -1.95083 -0.00009 -0.02796 -0.03397 -0.06194 -2.01277 D11 1.16590 -0.00003 -0.02780 -0.02912 -0.05692 1.10897 D12 0.16640 -0.00019 -0.03047 -0.03480 -0.06529 0.10110 D13 -3.00006 -0.00013 -0.03031 -0.02995 -0.06028 -3.06034 D14 2.23078 -0.00016 -0.02543 -0.03687 -0.06228 2.16850 D15 -0.93567 -0.00010 -0.02527 -0.03203 -0.05727 -0.99294 D16 -2.04886 0.00013 0.01107 0.02542 0.03649 -2.01237 D17 1.08503 -0.00006 0.01213 0.00827 0.02040 1.10543 D18 2.13036 0.00021 0.01431 0.02501 0.03934 2.16970 D19 -1.01893 0.00002 0.01537 0.00787 0.02325 -0.99568 D20 0.06907 0.00011 0.00843 0.02637 0.03478 0.10385 D21 -3.08022 -0.00008 0.00949 0.00923 0.01869 -3.06153 D22 3.11942 0.00004 0.00126 0.00196 0.00322 3.12265 D23 -0.03019 0.00025 -0.00026 0.01130 0.01104 -0.01916 D24 0.00366 -0.00003 0.00105 -0.00305 -0.00200 0.00166 D25 3.13723 0.00019 -0.00047 0.00629 0.00582 -3.14014 D26 3.14025 -0.00037 0.00201 -0.02071 -0.01869 3.12156 D27 -0.00582 -0.00023 0.00096 -0.01453 -0.01357 -0.01939 D28 0.00666 -0.00018 0.00088 -0.00289 -0.00201 0.00465 D29 -3.13941 -0.00004 -0.00017 0.00329 0.00312 -3.13629 Item Value Threshold Converged? Maximum Force 0.002564 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.098478 0.001800 NO RMS Displacement 0.030636 0.001200 NO Predicted change in Energy=-7.546145D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393618 0.365459 -0.160934 2 6 0 0.966555 -1.074473 -0.062436 3 1 0 0.736513 0.820364 -1.082888 4 1 0 0.783910 0.955463 0.664392 5 1 0 0.593411 -1.537894 0.847309 6 1 0 0.604478 -1.656853 -0.901654 7 6 0 -1.113824 0.358417 -0.111328 8 6 0 -1.898497 0.736887 -1.098259 9 1 0 -1.547356 -0.004749 0.805424 10 1 0 -2.968216 0.696582 -1.018429 11 1 0 -1.502568 1.103259 -2.027794 12 6 0 2.474574 -1.067995 -0.041772 13 6 0 3.240940 -1.587100 -0.977722 14 1 0 2.925659 -0.576264 0.803954 15 1 0 4.311934 -1.539501 -0.922966 16 1 0 2.828245 -2.081031 -1.838404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552856 0.000000 3 H 1.083749 2.164405 0.000000 4 H 1.087012 2.163856 1.753135 0.000000 5 H 2.163152 1.087029 3.050823 2.507304 0.000000 6 H 2.163995 1.083768 2.487345 3.051047 1.753039 7 C 1.508275 2.526567 2.140343 2.135322 2.725735 8 C 2.504062 3.544358 2.636377 3.217145 3.894800 9 H 2.199610 2.866572 3.076132 2.525213 2.633471 10 H 3.485235 4.419613 3.707357 4.120359 4.599896 11 H 2.761346 3.834281 2.446704 3.535207 4.431144 12 C 2.529698 1.508175 2.769599 2.729724 2.133084 13 C 3.547798 2.504668 3.475500 3.898481 3.215986 14 H 2.868638 2.199303 3.209844 2.636807 2.523092 15 H 4.422982 3.485445 4.286977 4.603423 4.118408 16 H 3.837529 2.762809 3.655714 4.434364 3.535892 6 7 8 9 10 6 H 0.000000 7 C 2.763782 0.000000 8 C 3.468938 1.316428 0.000000 9 H 3.205301 1.077160 2.073002 0.000000 10 H 4.279771 2.091879 1.073451 2.416019 0.000000 11 H 3.650487 2.092547 1.074720 3.042501 1.825467 12 C 2.140890 3.862136 4.847424 4.245487 5.804443 13 C 2.638481 4.847643 5.641743 5.348946 6.615926 14 H 3.076467 4.246033 5.349324 4.509379 6.299125 15 H 3.709373 5.805144 6.616806 6.298736 7.616414 16 H 2.450013 4.947081 5.552528 5.517849 6.479695 11 12 13 14 15 11 H 0.000000 12 C 4.947352 0.000000 13 C 5.553517 1.316354 0.000000 14 H 5.518042 1.077279 2.072573 0.000000 15 H 6.481763 2.091581 1.073449 2.414919 0.000000 16 H 5.378802 2.092656 1.074736 3.042346 1.825545 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 -0.559471 -0.312531 0.540124 2 6 0 0.557961 -0.308914 -0.538160 3 1 0 -0.454290 0.569083 1.161580 4 1 0 -0.429527 -1.183810 1.176979 5 1 0 0.428478 -1.177398 -1.178942 6 1 0 0.450281 0.575348 -1.155443 7 6 0 -1.928592 -0.345568 -0.091783 8 6 0 -2.820362 0.618457 -0.000207 9 1 0 -2.154251 -1.227913 -0.666953 10 1 0 -3.776421 0.553157 -0.483925 11 1 0 -2.630548 1.513704 0.563288 12 6 0 1.929340 -0.345910 0.088372 13 6 0 2.821380 0.618164 0.001118 14 1 0 2.155595 -1.230808 0.659592 15 1 0 3.778466 0.548703 0.482215 16 1 0 2.630681 1.517736 -0.555176 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3954616 1.4224668 1.3780047 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3011033250 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) = -231.692596428 A.U. after 13 cycles Convg = 0.4835D-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 0.000188329 -0.000197902 -0.000020191 2 6 -0.000041658 -0.000237251 0.000259333 3 1 0.000132065 -0.000085767 0.000127581 4 1 0.000040902 -0.000119501 -0.000087530 5 1 -0.000267990 0.000067647 -0.000142397 6 1 -0.000029434 0.000096171 0.000106207 7 6 -0.000654022 0.000162076 -0.000268574 8 6 0.000208895 -0.000300451 0.000241233 9 1 0.000089217 0.000050584 -0.000050757 10 1 0.000052275 0.000173727 -0.000022879 11 1 -0.000096239 -0.000015614 0.000082304 12 6 0.000693645 0.000655572 -0.000471247 13 6 -0.000226258 0.000252643 0.000101244 14 1 -0.000137123 -0.000258586 0.000032857 15 1 -0.000047541 -0.000206049 -0.000016487 16 1 0.000094939 -0.000037297 0.000129303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693645 RMS 0.000231897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000398710 RMS 0.000148291 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 2 3 4 DE= -6.32D-05 DEPred=-7.55D-05 R= 8.37D-01 SS= 1.41D+00 RLast= 1.75D-01 DXNew= 1.4270D+00 5.2430D-01 Trust test= 8.37D-01 RLast= 1.75D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00219 0.00246 0.00554 0.01421 0.01533 Eigenvalues --- 0.03023 0.03069 0.03074 0.03230 0.04245 Eigenvalues --- 0.04277 0.05502 0.05582 0.08910 0.09043 Eigenvalues --- 0.12650 0.12688 0.15557 0.15998 0.16000 Eigenvalues --- 0.16003 0.16021 0.16076 0.20649 0.22003 Eigenvalues --- 0.22031 0.22282 0.28248 0.28542 0.30328 Eigenvalues --- 0.31348 0.31350 0.31374 0.32552 0.33856 Eigenvalues --- 0.33875 0.33875 0.33875 0.33956 0.36313 Eigenvalues --- 0.60479 0.65037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.77928985D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87649 0.12351 Iteration 1 RMS(Cart)= 0.00443922 RMS(Int)= 0.00001611 Iteration 2 RMS(Cart)= 0.00002076 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93447 -0.00029 -0.00142 0.00121 -0.00021 2.93427 R2 2.04799 -0.00010 -0.00025 0.00006 -0.00018 2.04781 R3 2.05416 -0.00012 -0.00033 0.00016 -0.00017 2.05399 R4 2.85023 0.00040 0.00090 -0.00005 0.00085 2.85108 R5 2.05419 -0.00006 -0.00017 0.00009 -0.00008 2.05411 R6 2.04802 -0.00012 -0.00027 0.00005 -0.00022 2.04780 R7 2.85004 0.00038 0.00068 0.00021 0.00089 2.85093 R8 2.48769 -0.00036 -0.00006 -0.00053 -0.00059 2.48710 R9 2.03554 -0.00010 -0.00029 0.00014 -0.00015 2.03539 R10 2.02853 -0.00006 -0.00015 0.00006 -0.00009 2.02844 R11 2.03093 -0.00011 -0.00010 -0.00017 -0.00027 2.03066 R12 2.48755 -0.00026 -0.00008 -0.00034 -0.00042 2.48713 R13 2.03576 -0.00015 -0.00021 -0.00012 -0.00033 2.03543 R14 2.02852 -0.00006 -0.00016 0.00008 -0.00008 2.02845 R15 2.03096 -0.00012 -0.00014 -0.00014 -0.00028 2.03068 A1 1.90334 -0.00020 0.00031 -0.00139 -0.00108 1.90226 A2 1.89935 -0.00016 0.00001 -0.00110 -0.00109 1.89825 A3 1.94157 0.00036 0.00003 0.00169 0.00172 1.94329 A4 1.88018 0.00004 -0.00026 -0.00025 -0.00050 1.87968 A5 1.92427 0.00003 0.00002 0.00107 0.00109 1.92536 A6 1.91390 -0.00008 -0.00011 -0.00013 -0.00023 1.91367 A7 1.89837 -0.00005 0.00018 -0.00067 -0.00049 1.89789 A8 1.90277 0.00003 0.00007 -0.00078 -0.00071 1.90206 A9 1.94529 -0.00032 0.00030 -0.00162 -0.00132 1.94398 A10 1.87999 -0.00008 -0.00034 -0.00008 -0.00042 1.87957 A11 1.91091 0.00031 -0.00011 0.00276 0.00265 1.91357 A12 1.92514 0.00011 -0.00013 0.00042 0.00029 1.92543 A13 2.17698 0.00012 -0.00057 0.00127 0.00070 2.17768 A14 2.01731 -0.00011 0.00024 -0.00090 -0.00067 2.01664 A15 2.08873 0.00000 0.00032 -0.00030 0.00002 2.08875 A16 2.12638 0.00007 0.00042 -0.00020 0.00022 2.12660 A17 2.12568 0.00003 -0.00005 0.00021 0.00016 2.12584 A18 2.03113 -0.00009 -0.00038 -0.00001 -0.00039 2.03074 A19 2.17815 -0.00008 -0.00020 -0.00004 -0.00025 2.17789 A20 2.01684 -0.00004 -0.00009 -0.00014 -0.00024 2.01660 A21 2.08796 0.00013 0.00031 0.00035 0.00065 2.08861 A22 2.12598 0.00012 0.00035 0.00018 0.00053 2.12651 A23 2.12596 -0.00001 0.00002 -0.00008 -0.00006 2.12590 A24 2.03124 -0.00011 -0.00038 -0.00010 -0.00048 2.03076 D1 -3.10934 0.00000 -0.00179 0.00430 0.00251 -3.10683 D2 -1.06383 -0.00011 -0.00205 0.00339 0.00134 -1.06249 D3 1.06538 -0.00015 -0.00196 0.00232 0.00036 1.06574 D4 1.12723 0.00016 -0.00166 0.00599 0.00434 1.13157 D5 -3.11044 0.00005 -0.00192 0.00508 0.00316 -3.10728 D6 -0.98124 0.00001 -0.00183 0.00402 0.00218 -0.97905 D7 -0.98325 0.00013 -0.00154 0.00581 0.00426 -0.97899 D8 1.06226 0.00003 -0.00181 0.00490 0.00309 1.06535 D9 -3.09172 -0.00001 -0.00172 0.00383 0.00211 -3.08961 D10 -2.01277 -0.00002 0.00765 -0.00734 0.00031 -2.01247 D11 1.10897 0.00003 0.00703 -0.00329 0.00374 1.11271 D12 0.10110 -0.00002 0.00806 -0.00724 0.00082 0.10193 D13 -3.06034 0.00004 0.00745 -0.00319 0.00426 -3.05608 D14 2.16850 0.00000 0.00769 -0.00697 0.00072 2.16922 D15 -0.99294 0.00005 0.00707 -0.00292 0.00415 -0.98879 D16 -2.01237 -0.00007 -0.00451 0.00664 0.00213 -2.01024 D17 1.10543 0.00011 -0.00252 0.01488 0.01236 1.11779 D18 2.16970 0.00000 -0.00486 0.00669 0.00183 2.17153 D19 -0.99568 0.00018 -0.00287 0.01493 0.01206 -0.98362 D20 0.10385 -0.00016 -0.00430 0.00484 0.00055 0.10440 D21 -3.06153 0.00002 -0.00231 0.01308 0.01077 -3.05076 D22 3.12265 0.00016 -0.00040 0.00598 0.00559 3.12823 D23 -0.01916 0.00001 -0.00136 0.00326 0.00190 -0.01726 D24 0.00166 0.00011 0.00025 0.00178 0.00203 0.00369 D25 -3.14014 -0.00004 -0.00072 -0.00094 -0.00166 3.14138 D26 3.12156 0.00024 0.00231 0.00655 0.00886 3.13042 D27 -0.01939 0.00001 0.00168 0.00085 0.00253 -0.01686 D28 0.00465 0.00005 0.00025 -0.00199 -0.00174 0.00291 D29 -3.13629 -0.00018 -0.00039 -0.00769 -0.00808 3.13882 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000148 0.000300 YES Maximum Displacement 0.013508 0.001800 NO RMS Displacement 0.004433 0.001200 NO Predicted change in Energy=-6.998233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393362 0.363827 -0.163356 2 6 0 0.966896 -1.075626 -0.063072 3 1 0 0.736744 0.816773 -1.085977 4 1 0 0.785304 0.954501 0.660590 5 1 0 0.591528 -1.538582 0.845946 6 1 0 0.605950 -1.658105 -0.902555 7 6 0 -1.114472 0.358948 -0.111715 8 6 0 -1.900499 0.736047 -1.097676 9 1 0 -1.546552 0.001399 0.807835 10 1 0 -2.970093 0.701948 -1.014018 11 1 0 -1.506218 1.098300 -2.029358 12 6 0 2.475365 -1.066425 -0.041806 13 6 0 3.242638 -1.583144 -0.978018 14 1 0 2.924904 -0.583412 0.809527 15 1 0 4.313627 -1.541110 -0.919565 16 1 0 2.830890 -2.074769 -1.840286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552747 0.000000 3 H 1.083652 2.163442 0.000000 4 H 1.086923 2.162887 1.752662 0.000000 5 H 2.162665 1.086988 3.049773 2.507463 0.000000 6 H 2.163289 1.083649 2.485110 3.049804 1.752641 7 C 1.508726 2.528331 2.141446 2.135483 2.725467 8 C 2.504656 3.546056 2.638504 3.217570 3.893816 9 H 2.199507 2.869823 3.076492 2.523418 2.635219 10 H 3.485798 4.423116 3.709314 4.119600 4.600499 11 H 2.762213 3.835170 2.449511 3.536605 4.429567 12 C 2.528859 1.508647 2.767585 2.726501 2.135387 13 C 3.545806 2.504736 3.471420 3.893991 3.218262 14 H 2.872711 2.199432 3.215820 2.639176 2.521571 15 H 4.423699 3.485809 4.287353 4.601525 4.119594 16 H 3.834109 2.762472 3.649034 4.428915 3.538090 6 7 8 9 10 6 H 0.000000 7 C 2.766547 0.000000 8 C 3.471645 1.316116 0.000000 9 H 3.211332 1.077083 2.072670 0.000000 10 H 4.286066 2.091682 1.073403 2.415862 0.000000 11 H 3.650850 2.092238 1.074577 3.042119 1.825087 12 C 2.141422 3.863095 4.848912 4.247111 5.807353 13 C 2.638832 4.848361 5.643121 5.351297 6.619741 14 H 3.076319 4.248916 5.353775 4.509537 6.303052 15 H 3.709562 5.807504 6.620614 6.301186 7.621864 16 H 2.450165 4.947405 5.553215 5.521324 6.484156 11 12 13 14 15 11 H 0.000000 12 C 4.948676 0.000000 13 C 5.554015 1.316130 0.000000 14 H 5.524696 1.077105 2.072616 0.000000 15 H 6.486041 2.091649 1.073407 2.415677 0.000000 16 H 5.377232 2.092292 1.074588 3.042121 1.825111 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 -0.558597 -0.308613 0.539804 2 6 0 0.558545 -0.310227 -0.538628 3 1 0 -0.451864 0.575823 1.156798 4 1 0 -0.426988 -1.176498 1.180785 5 1 0 0.426498 -1.180083 -1.176951 6 1 0 0.451473 0.572280 -1.158315 7 6 0 -1.929314 -0.345989 -0.089474 8 6 0 -2.821753 0.617402 -0.002340 9 1 0 -2.156191 -1.233421 -0.656130 10 1 0 -3.780469 0.546193 -0.479821 11 1 0 -2.631512 1.516940 0.553857 12 6 0 1.929619 -0.345883 0.089782 13 6 0 2.821366 0.618055 0.001403 14 1 0 2.158602 -1.233857 0.654781 15 1 0 3.781123 0.546943 0.476810 16 1 0 2.630128 1.517210 -0.555092 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4140241 1.4218084 1.3773105 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2883275269 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) = -231.692600959 A.U. after 9 cycles Convg = 0.6583D-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 0.000085086 -0.000213741 -0.000056069 2 6 -0.000150803 0.000220475 -0.000100829 3 1 -0.000006525 0.000005980 0.000033037 4 1 -0.000049403 -0.000002256 -0.000029967 5 1 0.000091227 -0.000008066 -0.000070420 6 1 0.000016384 -0.000000357 0.000017246 7 6 -0.000093727 0.000170886 0.000124810 8 6 0.000027250 0.000029906 0.000043173 9 1 0.000043354 -0.000028671 -0.000022083 10 1 0.000015088 -0.000033810 -0.000060493 11 1 -0.000030218 -0.000012223 -0.000023232 12 6 0.000151022 -0.000301508 0.000300595 13 6 -0.000054541 -0.000106965 0.000096983 14 1 -0.000052161 0.000135846 -0.000102467 15 1 -0.000020554 0.000073769 -0.000098382 16 1 0.000028523 0.000070735 -0.000051903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301508 RMS 0.000102725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000160414 RMS 0.000049777 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 2 3 4 5 DE= -4.53D-06 DEPred=-7.00D-06 R= 6.47D-01 SS= 1.41D+00 RLast= 2.76D-02 DXNew= 1.4270D+00 8.2873D-02 Trust test= 6.47D-01 RLast= 2.76D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00246 0.00534 0.01428 0.01897 Eigenvalues --- 0.03014 0.03070 0.03102 0.03853 0.04229 Eigenvalues --- 0.04383 0.05498 0.05533 0.09023 0.09259 Eigenvalues --- 0.12623 0.12775 0.15342 0.15986 0.16000 Eigenvalues --- 0.16000 0.16021 0.16069 0.20507 0.21267 Eigenvalues --- 0.22007 0.22117 0.27839 0.28543 0.30282 Eigenvalues --- 0.31348 0.31371 0.31395 0.32466 0.33859 Eigenvalues --- 0.33873 0.33875 0.33876 0.33950 0.36203 Eigenvalues --- 0.60484 0.64699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.10335121D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69882 0.26391 0.03727 Iteration 1 RMS(Cart)= 0.00136192 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000232 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 2.93427 -0.00008 -0.00036 -0.00010 -0.00047 2.93380 R2 2.04781 -0.00003 -0.00002 -0.00004 -0.00006 2.04774 R3 2.05399 -0.00004 -0.00005 -0.00007 -0.00012 2.05387 R4 2.85108 0.00004 0.00001 0.00035 0.00036 2.85144 R5 2.05411 -0.00009 -0.00003 -0.00015 -0.00018 2.05393 R6 2.04780 -0.00002 -0.00001 -0.00004 -0.00006 2.04774 R7 2.85093 0.00005 -0.00006 0.00042 0.00036 2.85129 R8 2.48710 0.00002 0.00016 -0.00016 0.00000 2.48710 R9 2.03539 -0.00003 -0.00004 -0.00003 -0.00007 2.03532 R10 2.02844 -0.00002 -0.00002 -0.00002 -0.00004 2.02840 R11 2.03066 0.00000 0.00005 -0.00004 0.00001 2.03067 R12 2.48713 0.00000 0.00010 -0.00011 -0.00001 2.48711 R13 2.03543 -0.00004 0.00004 -0.00014 -0.00011 2.03533 R14 2.02845 -0.00002 -0.00002 -0.00002 -0.00005 2.02840 R15 2.03068 0.00000 0.00004 -0.00005 -0.00001 2.03067 A1 1.90226 -0.00003 0.00042 -0.00046 -0.00004 1.90222 A2 1.89825 0.00000 0.00033 -0.00046 -0.00013 1.89812 A3 1.94329 0.00012 -0.00051 0.00108 0.00057 1.94386 A4 1.87968 0.00001 0.00007 -0.00026 -0.00019 1.87949 A5 1.92536 -0.00002 -0.00032 0.00051 0.00018 1.92554 A6 1.91367 -0.00008 0.00004 -0.00045 -0.00042 1.91326 A7 1.89789 0.00005 0.00020 -0.00001 0.00020 1.89808 A8 1.90206 0.00000 0.00024 -0.00017 0.00006 1.90212 A9 1.94398 0.00002 0.00049 -0.00053 -0.00004 1.94394 A10 1.87957 0.00000 0.00002 -0.00013 -0.00010 1.87946 A11 1.91357 -0.00007 -0.00083 0.00062 -0.00022 1.91335 A12 1.92543 0.00000 -0.00012 0.00022 0.00010 1.92553 A13 2.17768 -0.00004 -0.00038 0.00024 -0.00014 2.17754 A14 2.01664 -0.00002 0.00027 -0.00041 -0.00014 2.01650 A15 2.08875 0.00005 0.00009 0.00017 0.00026 2.08901 A16 2.12660 0.00003 0.00006 0.00017 0.00024 2.12683 A17 2.12584 0.00002 -0.00006 0.00016 0.00010 2.12594 A18 2.03074 -0.00005 0.00000 -0.00033 -0.00033 2.03041 A19 2.17789 -0.00009 0.00002 -0.00037 -0.00036 2.17754 A20 2.01660 0.00001 0.00004 -0.00013 -0.00009 2.01651 A21 2.08861 0.00008 -0.00010 0.00049 0.00039 2.08900 A22 2.12651 0.00004 -0.00005 0.00035 0.00030 2.12681 A23 2.12590 0.00001 0.00003 0.00003 0.00006 2.12595 A24 2.03076 -0.00005 0.00003 -0.00038 -0.00034 2.03042 D1 -3.10683 -0.00003 -0.00130 0.00162 0.00033 -3.10650 D2 -1.06249 0.00000 -0.00102 0.00137 0.00035 -1.06214 D3 1.06574 0.00001 -0.00070 0.00119 0.00049 1.06623 D4 1.13157 -0.00002 -0.00181 0.00246 0.00065 1.13222 D5 -3.10728 0.00000 -0.00153 0.00220 0.00067 -3.10661 D6 -0.97905 0.00002 -0.00121 0.00202 0.00081 -0.97824 D7 -0.97899 0.00000 -0.00175 0.00265 0.00090 -0.97809 D8 1.06535 0.00002 -0.00148 0.00239 0.00092 1.06626 D9 -3.08961 0.00004 -0.00115 0.00221 0.00106 -3.08855 D10 -2.01247 0.00002 0.00222 0.00054 0.00276 -2.00971 D11 1.11271 -0.00002 0.00100 0.00000 0.00099 1.11370 D12 0.10193 0.00005 0.00219 0.00102 0.00321 0.10513 D13 -3.05608 0.00001 0.00096 0.00048 0.00144 -3.05464 D14 2.16922 0.00000 0.00210 0.00073 0.00283 2.17205 D15 -0.98879 -0.00004 0.00088 0.00018 0.00107 -0.98772 D16 -2.01024 0.00006 -0.00200 0.00267 0.00067 -2.00957 D17 1.11779 -0.00006 -0.00448 0.00064 -0.00384 1.11395 D18 2.17153 0.00003 -0.00202 0.00261 0.00059 2.17213 D19 -0.98362 -0.00009 -0.00450 0.00058 -0.00392 -0.98754 D20 0.10440 0.00007 -0.00146 0.00225 0.00079 0.10519 D21 -3.05076 -0.00005 -0.00394 0.00022 -0.00372 -3.05448 D22 3.12823 -0.00007 -0.00180 0.00024 -0.00156 3.12667 D23 -0.01726 0.00000 -0.00098 0.00028 -0.00070 -0.01796 D24 0.00369 -0.00002 -0.00054 0.00081 0.00028 0.00396 D25 3.14138 0.00004 0.00028 0.00085 0.00113 -3.14067 D26 3.13042 -0.00016 -0.00197 -0.00195 -0.00392 3.12649 D27 -0.01686 0.00001 -0.00026 -0.00054 -0.00079 -0.01766 D28 0.00291 -0.00003 0.00060 0.00017 0.00077 0.00368 D29 3.13882 0.00014 0.00232 0.00158 0.00390 -3.14047 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.004519 0.001800 NO RMS Displacement 0.001362 0.001200 NO Predicted change in Energy=-1.399076D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393699 0.363443 -0.162926 2 6 0 0.966399 -1.076124 -0.063314 3 1 0 0.737541 0.816671 -1.085198 4 1 0 0.786047 0.953412 0.661249 5 1 0 0.590458 -1.539648 0.845063 6 1 0 0.605691 -1.657899 -0.903349 7 6 0 -1.114316 0.360205 -0.110916 8 6 0 -1.900044 0.735730 -1.097719 9 1 0 -1.546405 0.003724 0.808998 10 1 0 -2.969666 0.701726 -1.014619 11 1 0 -1.505573 1.095909 -2.030130 12 6 0 2.475046 -1.067583 -0.040994 13 6 0 3.242362 -1.583440 -0.977638 14 1 0 2.924100 -0.582147 0.809144 15 1 0 4.313320 -1.539153 -0.920749 16 1 0 2.830715 -2.074254 -1.840410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552501 0.000000 3 H 1.083618 2.163167 0.000000 4 H 1.086860 2.162529 1.752463 0.000000 5 H 2.162524 1.086892 3.049554 2.507467 0.000000 6 H 2.163097 1.083619 2.484743 3.049498 1.752472 7 C 1.508916 2.528771 2.141719 2.135302 2.725728 8 C 2.504735 3.545322 2.638857 3.218143 3.892859 9 H 2.199555 2.870746 3.076568 2.522712 2.636187 10 H 3.485978 4.422481 3.709660 4.120347 4.599637 11 H 2.762281 3.833633 2.449986 3.537704 4.427894 12 C 2.528775 1.508836 2.767615 2.725854 2.135325 13 C 3.545276 2.504668 3.470767 3.892948 3.218190 14 H 2.870886 2.199497 3.213449 2.636491 2.522693 15 H 4.422397 3.485896 4.285224 4.599701 4.120412 16 H 3.833453 2.762247 3.648173 4.427835 3.537841 6 7 8 9 10 6 H 0.000000 7 C 2.767512 0.000000 8 C 3.470728 1.316118 0.000000 9 H 3.213198 1.077044 2.072791 0.000000 10 H 4.285253 2.091802 1.073383 2.416290 0.000000 11 H 3.648360 2.092301 1.074582 3.042234 1.824887 12 C 2.141638 3.863546 4.848713 4.247617 5.807175 13 C 2.638767 4.848670 5.642456 5.351957 6.619111 14 H 3.076506 4.247746 5.352130 4.508732 6.301659 15 H 3.709571 5.807119 6.619087 6.301498 7.620514 16 H 2.449932 4.947829 5.552269 5.522367 6.483241 11 12 13 14 15 11 H 0.000000 12 C 4.947998 0.000000 13 C 5.552435 1.316124 0.000000 14 H 5.522622 1.077048 2.072792 0.000000 15 H 6.483348 2.091793 1.073383 2.416262 0.000000 16 H 5.374879 2.092315 1.074582 3.042242 1.824891 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 -0.558241 -0.309209 0.539419 2 6 0 0.558282 -0.309313 -0.539299 3 1 0 -0.451229 0.574355 1.157554 4 1 0 -0.426064 -1.177793 1.179229 5 1 0 0.425967 -1.177967 -1.179040 6 1 0 0.451221 0.574192 -1.157512 7 6 0 -1.929730 -0.346515 -0.088637 8 6 0 -2.821240 0.617788 -0.002069 9 1 0 -2.157021 -1.233926 -0.655087 10 1 0 -3.779985 0.547547 -0.479590 11 1 0 -2.630011 1.517750 0.553114 12 6 0 1.929748 -0.346527 0.088621 13 6 0 2.821214 0.617816 0.001936 14 1 0 2.157176 -1.233942 0.655016 15 1 0 3.779931 0.547684 0.479528 16 1 0 2.629813 1.517866 -0.553042 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4094685 1.4220341 1.3774560 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2913641162 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) = -231.692602295 A.U. after 8 cycles Convg = 0.6687D-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 0.000029209 -0.000019424 0.000002121 2 6 -0.000085057 0.000012934 -0.000006073 3 1 -0.000031627 0.000016557 -0.000002853 4 1 -0.000011394 0.000033345 0.000003130 5 1 0.000027094 -0.000023758 -0.000008599 6 1 0.000031541 -0.000022604 0.000000625 7 6 0.000035658 -0.000030802 -0.000002711 8 6 0.000022515 0.000009789 0.000009944 9 1 0.000014477 0.000015498 0.000006614 10 1 0.000000301 -0.000005632 -0.000009097 11 1 -0.000003258 0.000006052 -0.000003848 12 6 0.000005010 0.000016383 0.000006660 13 6 -0.000023427 0.000032781 -0.000000987 14 1 -0.000013835 -0.000013439 0.000005325 15 1 0.000000426 -0.000008321 -0.000005100 16 1 0.000002368 -0.000019359 0.000004849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085057 RMS 0.000020690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000069609 RMS 0.000017487 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 2 3 4 5 6 DE= -1.34D-06 DEPred=-1.40D-06 R= 9.55D-01 SS= 1.41D+00 RLast= 1.09D-02 DXNew= 1.4270D+00 3.2641D-02 Trust test= 9.55D-01 RLast= 1.09D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00226 0.00244 0.00511 0.01429 0.01935 Eigenvalues --- 0.03030 0.03070 0.03134 0.04010 0.04248 Eigenvalues --- 0.04532 0.05493 0.05567 0.09016 0.09329 Eigenvalues --- 0.12578 0.12759 0.14923 0.15979 0.15999 Eigenvalues --- 0.16000 0.16023 0.16079 0.20237 0.20962 Eigenvalues --- 0.22014 0.22867 0.28373 0.29014 0.30277 Eigenvalues --- 0.31333 0.31360 0.31407 0.32684 0.33852 Eigenvalues --- 0.33864 0.33875 0.33875 0.33968 0.36288 Eigenvalues --- 0.60483 0.64812 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.16821501D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89463 0.06740 0.03415 0.00382 Iteration 1 RMS(Cart)= 0.00038043 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93380 0.00000 0.00001 -0.00008 -0.00007 2.93373 R2 2.04774 0.00000 0.00001 -0.00001 0.00000 2.04774 R3 2.05387 0.00002 0.00001 0.00003 0.00004 2.05390 R4 2.85144 -0.00007 -0.00004 -0.00012 -0.00017 2.85127 R5 2.05393 -0.00001 0.00002 -0.00005 -0.00003 2.05390 R6 2.04774 0.00000 0.00001 -0.00001 0.00000 2.04774 R7 2.85129 -0.00003 -0.00005 0.00001 -0.00004 2.85124 R8 2.48710 -0.00001 0.00002 -0.00002 0.00000 2.48711 R9 2.03532 -0.00001 0.00000 -0.00002 -0.00002 2.03530 R10 2.02840 0.00000 0.00000 -0.00001 0.00000 2.02840 R11 2.03067 0.00000 0.00001 0.00001 0.00002 2.03068 R12 2.48711 -0.00001 0.00001 -0.00002 -0.00001 2.48711 R13 2.03533 -0.00001 0.00002 -0.00004 -0.00002 2.03530 R14 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03067 0.00000 0.00001 0.00001 0.00002 2.03068 A1 1.90222 0.00003 0.00006 0.00011 0.00017 1.90239 A2 1.89812 0.00003 0.00006 0.00021 0.00026 1.89838 A3 1.94386 -0.00003 -0.00012 0.00005 -0.00007 1.94378 A4 1.87949 -0.00001 0.00003 -0.00007 -0.00004 1.87945 A5 1.92554 -0.00001 -0.00006 -0.00013 -0.00019 1.92535 A6 1.91326 -0.00001 0.00005 -0.00017 -0.00012 1.91314 A7 1.89808 0.00004 0.00000 0.00029 0.00030 1.89838 A8 1.90212 0.00004 0.00002 0.00024 0.00026 1.90238 A9 1.94394 -0.00004 0.00006 -0.00025 -0.00018 1.94376 A10 1.87946 -0.00001 0.00002 -0.00004 -0.00002 1.87944 A11 1.91335 -0.00001 -0.00008 -0.00010 -0.00018 1.91317 A12 1.92553 -0.00001 -0.00003 -0.00013 -0.00016 1.92537 A13 2.17754 -0.00002 -0.00003 -0.00009 -0.00012 2.17742 A14 2.01650 0.00000 0.00005 -0.00008 -0.00003 2.01647 A15 2.08901 0.00003 -0.00002 0.00017 0.00015 2.08916 A16 2.12683 0.00001 -0.00002 0.00007 0.00005 2.12689 A17 2.12594 0.00000 -0.00002 0.00004 0.00002 2.12596 A18 2.03041 -0.00001 0.00004 -0.00012 -0.00008 2.03033 A19 2.17754 -0.00002 0.00004 -0.00017 -0.00013 2.17741 A20 2.01651 0.00000 0.00002 -0.00004 -0.00002 2.01649 A21 2.08900 0.00002 -0.00006 0.00021 0.00015 2.08915 A22 2.12681 0.00001 -0.00004 0.00012 0.00008 2.12689 A23 2.12595 0.00000 0.00000 0.00001 0.00001 2.12596 A24 2.03042 -0.00001 0.00004 -0.00013 -0.00008 2.03033 D1 -3.10650 0.00000 -0.00019 0.00072 0.00054 -3.10596 D2 -1.06214 0.00003 -0.00015 0.00097 0.00082 -1.06132 D3 1.06623 0.00002 -0.00013 0.00080 0.00068 1.06691 D4 1.13222 -0.00002 -0.00028 0.00062 0.00034 1.13256 D5 -3.10661 0.00001 -0.00025 0.00088 0.00063 -3.10598 D6 -0.97824 -0.00001 -0.00023 0.00071 0.00048 -0.97776 D7 -0.97809 -0.00001 -0.00030 0.00066 0.00036 -0.97773 D8 1.06626 0.00001 -0.00027 0.00092 0.00065 1.06691 D9 -3.08855 0.00000 -0.00024 0.00075 0.00050 -3.08805 D10 -2.00971 0.00000 -0.00007 0.00036 0.00030 -2.00941 D11 1.11370 0.00001 -0.00003 0.00062 0.00059 1.11430 D12 0.10513 0.00001 -0.00012 0.00045 0.00033 0.10546 D13 -3.05464 0.00001 -0.00008 0.00071 0.00063 -3.05402 D14 2.17205 -0.00002 -0.00009 0.00018 0.00009 2.17215 D15 -0.98772 -0.00001 -0.00005 0.00044 0.00039 -0.98733 D16 -2.00957 0.00000 -0.00029 0.00027 -0.00002 -2.00959 D17 1.11395 0.00000 -0.00014 0.00020 0.00005 1.11400 D18 2.17213 -0.00002 -0.00028 0.00012 -0.00016 2.17197 D19 -0.98754 -0.00001 -0.00013 0.00005 -0.00008 -0.98763 D20 0.10519 0.00001 -0.00024 0.00031 0.00007 0.10527 D21 -3.05448 0.00002 -0.00009 0.00024 0.00015 -3.05433 D22 3.12667 0.00000 -0.00006 -0.00002 -0.00008 3.12659 D23 -0.01796 0.00000 -0.00004 0.00007 0.00003 -0.01792 D24 0.00396 -0.00001 -0.00010 -0.00029 -0.00039 0.00357 D25 -3.14067 -0.00001 -0.00008 -0.00019 -0.00027 -3.14094 D26 3.12649 0.00001 0.00015 -0.00005 0.00010 3.12660 D27 -0.01766 -0.00001 0.00004 -0.00036 -0.00032 -0.01798 D28 0.00368 0.00000 -0.00001 0.00003 0.00002 0.00370 D29 -3.14047 -0.00002 -0.00012 -0.00028 -0.00040 -3.14087 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001187 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-7.891080D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5525 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5089 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.0869 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5088 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3161 -DE/DX = 0.0 ! ! 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) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.077 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.989 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7544 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.3748 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.687 -DE/DX = 0.0 ! ! A5 A(3,1,7) 110.3255 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.6214 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.7522 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.9834 -DE/DX = 0.0 ! ! A9 A(1,2,12) 111.3794 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.6854 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.6269 -DE/DX = 0.0 ! ! A12 A(6,2,12) 110.3245 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.7636 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.5368 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6915 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8586 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8073 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3338 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.7637 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.5377 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6906 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8573 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8082 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3344 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.9893 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -60.8562 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 61.0905 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 64.8713 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -177.9956 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -56.0489 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -56.0407 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 61.0925 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) -176.9609 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -115.1477 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 63.8105 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 6.0236 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -175.0181 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 124.4494 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -56.5924 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -115.1397 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 63.8246 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 124.4536 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -56.5821 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 6.0271 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -175.0086 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 179.145 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -1.029 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.2271 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.9469 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.1349 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -1.0116 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.2107 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9359 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393699 0.363443 -0.162926 2 6 0 0.966399 -1.076124 -0.063314 3 1 0 0.737541 0.816671 -1.085198 4 1 0 0.786047 0.953412 0.661249 5 1 0 0.590458 -1.539648 0.845063 6 1 0 0.605691 -1.657899 -0.903349 7 6 0 -1.114316 0.360205 -0.110916 8 6 0 -1.900044 0.735730 -1.097719 9 1 0 -1.546405 0.003724 0.808998 10 1 0 -2.969666 0.701726 -1.014619 11 1 0 -1.505573 1.095909 -2.030130 12 6 0 2.475046 -1.067583 -0.040994 13 6 0 3.242362 -1.583440 -0.977638 14 1 0 2.924100 -0.582147 0.809144 15 1 0 4.313320 -1.539153 -0.920749 16 1 0 2.830715 -2.074254 -1.840410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552501 0.000000 3 H 1.083618 2.163167 0.000000 4 H 1.086860 2.162529 1.752463 0.000000 5 H 2.162524 1.086892 3.049554 2.507467 0.000000 6 H 2.163097 1.083619 2.484743 3.049498 1.752472 7 C 1.508916 2.528771 2.141719 2.135302 2.725728 8 C 2.504735 3.545322 2.638857 3.218143 3.892859 9 H 2.199555 2.870746 3.076568 2.522712 2.636187 10 H 3.485978 4.422481 3.709660 4.120347 4.599637 11 H 2.762281 3.833633 2.449986 3.537704 4.427894 12 C 2.528775 1.508836 2.767615 2.725854 2.135325 13 C 3.545276 2.504668 3.470767 3.892948 3.218190 14 H 2.870886 2.199497 3.213449 2.636491 2.522693 15 H 4.422397 3.485896 4.285224 4.599701 4.120412 16 H 3.833453 2.762247 3.648173 4.427835 3.537841 6 7 8 9 10 6 H 0.000000 7 C 2.767512 0.000000 8 C 3.470728 1.316118 0.000000 9 H 3.213198 1.077044 2.072791 0.000000 10 H 4.285253 2.091802 1.073383 2.416290 0.000000 11 H 3.648360 2.092301 1.074582 3.042234 1.824887 12 C 2.141638 3.863546 4.848713 4.247617 5.807175 13 C 2.638767 4.848670 5.642456 5.351957 6.619111 14 H 3.076506 4.247746 5.352130 4.508732 6.301659 15 H 3.709571 5.807119 6.619087 6.301498 7.620514 16 H 2.449932 4.947829 5.552269 5.522367 6.483241 11 12 13 14 15 11 H 0.000000 12 C 4.947998 0.000000 13 C 5.552435 1.316124 0.000000 14 H 5.522622 1.077048 2.072792 0.000000 15 H 6.483348 2.091793 1.073383 2.416262 0.000000 16 H 5.374879 2.092315 1.074582 3.042242 1.824891 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 -0.558241 -0.309209 0.539419 2 6 0 0.558282 -0.309313 -0.539299 3 1 0 -0.451229 0.574355 1.157554 4 1 0 -0.426064 -1.177793 1.179229 5 1 0 0.425967 -1.177967 -1.179040 6 1 0 0.451221 0.574192 -1.157512 7 6 0 -1.929730 -0.346515 -0.088637 8 6 0 -2.821240 0.617788 -0.002069 9 1 0 -2.157021 -1.233926 -0.655087 10 1 0 -3.779985 0.547547 -0.479590 11 1 0 -2.630011 1.517750 0.553114 12 6 0 1.929748 -0.346527 0.088621 13 6 0 2.821214 0.617816 0.001936 14 1 0 2.157176 -1.233942 0.655016 15 1 0 3.779931 0.547684 0.479528 16 1 0 2.629813 1.517866 -0.553042 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4094685 1.4220341 1.3774560 ********************************************************************** 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 -- -11.17264 -11.17241 -11.16819 -11.16798 -11.15764 Alpha occ. eigenvalues -- -11.15763 -1.09899 -1.05384 -0.97653 -0.86590 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63384 -0.60302 Alpha occ. eigenvalues -- -0.59556 -0.54878 -0.51602 -0.50735 -0.48285 Alpha occ. eigenvalues -- -0.46335 -0.37326 -0.35180 Alpha virt. eigenvalues -- 0.18366 0.19669 0.27885 0.29814 0.30481 Alpha virt. eigenvalues -- 0.30704 0.33666 0.35887 0.36284 0.36847 Alpha virt. eigenvalues -- 0.38329 0.39354 0.43974 0.51372 0.52698 Alpha virt. eigenvalues -- 0.60497 0.60500 0.86229 0.89316 0.93995 Alpha virt. eigenvalues -- 0.94998 0.97507 0.99922 1.01445 1.01997 Alpha virt. eigenvalues -- 1.08618 1.10570 1.12082 1.12152 1.12709 Alpha virt. eigenvalues -- 1.16565 1.19380 1.28794 1.31662 1.34271 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39102 1.41118 1.41356 Alpha virt. eigenvalues -- 1.45482 1.47139 1.62023 1.64193 1.73416 Alpha virt. eigenvalues -- 1.73439 1.79844 1.99834 2.14826 2.23385 Alpha virt. eigenvalues -- 2.53133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464791 0.233691 0.389202 0.385479 -0.050115 -0.042692 2 C 0.233691 5.464829 -0.042682 -0.050114 0.385486 0.389204 3 H 0.389202 -0.042682 0.488037 -0.022515 0.003077 -0.001117 4 H 0.385479 -0.050114 -0.022515 0.512205 -0.000972 0.003077 5 H -0.050115 0.385486 0.003077 -0.000972 0.512203 -0.022515 6 H -0.042692 0.389204 -0.001117 0.003077 -0.022515 0.488048 7 C 0.272636 -0.081826 -0.047343 -0.048091 0.000345 0.000412 8 C -0.079725 0.000816 0.001735 0.000964 0.000192 0.000844 9 H -0.040290 -0.000068 0.002133 -0.000487 0.001577 0.000191 10 H 0.002630 -0.000068 0.000057 -0.000062 0.000000 -0.000009 11 H -0.001867 0.000054 0.002198 0.000057 0.000004 0.000054 12 C -0.081822 0.272608 0.000413 0.000345 -0.048085 -0.047354 13 C 0.000816 -0.079737 0.000844 0.000192 0.000964 0.001735 14 H -0.000068 -0.040292 0.000191 0.001576 -0.000488 0.002133 15 H -0.000068 0.002630 -0.000009 0.000000 -0.000062 0.000057 16 H 0.000055 -0.001866 0.000055 0.000004 0.000057 0.002198 7 8 9 10 11 12 1 C 0.272636 -0.079725 -0.040290 0.002630 -0.001867 -0.081822 2 C -0.081826 0.000816 -0.000068 -0.000068 0.000054 0.272608 3 H -0.047343 0.001735 0.002133 0.000057 0.002198 0.000413 4 H -0.048091 0.000964 -0.000487 -0.000062 0.000057 0.000345 5 H 0.000345 0.000192 0.001577 0.000000 0.000004 -0.048085 6 H 0.000412 0.000844 0.000191 -0.000009 0.000054 -0.047354 7 C 5.269371 0.545280 0.397886 -0.051333 -0.054730 0.004566 8 C 0.545280 5.194362 -0.040767 0.396087 0.399764 -0.000035 9 H 0.397886 -0.040767 0.460092 -0.002133 0.002314 -0.000063 10 H -0.051333 0.396087 -0.002133 0.466454 -0.021609 0.000001 11 H -0.054730 0.399764 0.002314 -0.021609 0.468187 -0.000002 12 C 0.004566 -0.000035 -0.000063 0.000001 -0.000002 5.269390 13 C -0.000035 0.000000 0.000000 0.000000 0.000000 0.545286 14 H -0.000063 0.000000 0.000002 0.000000 0.000000 0.397888 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051335 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.054729 13 14 15 16 1 C 0.000816 -0.000068 -0.000068 0.000055 2 C -0.079737 -0.040292 0.002630 -0.001866 3 H 0.000844 0.000191 -0.000009 0.000055 4 H 0.000192 0.001576 0.000000 0.000004 5 H 0.000964 -0.000488 -0.000062 0.000057 6 H 0.001735 0.002133 0.000057 0.002198 7 C -0.000035 -0.000063 0.000001 -0.000002 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000002 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 0.545286 0.397888 -0.051335 -0.054729 13 C 5.194359 -0.040764 0.396087 0.399764 14 H -0.040764 0.460089 -0.002133 0.002314 15 H 0.396087 -0.002133 0.466455 -0.021609 16 H 0.399764 0.002314 -0.021609 0.468183 Mulliken atomic charges: 1 1 C -0.452652 2 C -0.452664 3 H 0.225725 4 H 0.218343 5 H 0.218334 6 H 0.225732 7 C -0.207073 8 C -0.419516 9 H 0.219613 10 H 0.209987 11 H 0.205575 12 C -0.207071 13 C -0.419510 14 H 0.219615 15 H 0.209986 16 H 0.205576 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008584 2 C -0.008598 7 C 0.012540 8 C -0.003955 12 C 0.012544 13 C -0.003948 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9796 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.2019 Z= 0.0003 Tot= 0.2019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1933 YY= -37.1327 ZZ= -40.7030 XY= 0.0002 XZ= 1.8727 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1837 YY= 1.8770 ZZ= -1.6933 XY= 0.0002 XZ= 1.8727 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0033 YYY= -0.0815 ZZZ= 0.0009 XYY= 0.0010 XXY= 4.8138 XXZ= 0.0025 XZZ= -0.0008 YZZ= -0.7229 YYZ= 0.0004 XYZ= -5.0236 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3131 YYYY= -120.6972 ZZZZ= -94.9240 XXXY= -0.0002 XXXZ= 41.5983 YYYX= 0.0016 YYYZ= 0.0009 ZZZX= 1.2429 ZZZY= 0.0006 XXYY= -185.2611 XXZZ= -198.6908 YYZZ= -33.6527 XXYZ= 0.0031 YYXZ= -1.9404 ZZXY= 0.0000 N-N= 2.132913641162D+02 E-N=-9.647629866347D+02 KE= 2.312825181969D+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,0.3936992598,0.363 4425463,-0.1629256886|C,0.9663988464,-1.0761237375,-0.0633136825|H,0.7 375412503,0.8166705957,-1.0851976799|H,0.7860473206,0.9534119694,0.661 2490563|H,0.5904583719,-1.5396477833,0.8450633024|H,0.6056914846,-1.65 78992477,-0.9033485743|C,-1.1143164677,0.3602051089,-0.1109163431|C,-1 .9000443438,0.7357301188,-1.0977189032|H,-1.5464054965,0.0037236985,0. 8089982338|H,-2.969665776,0.7017257327,-1.0146186644|H,-1.505573063,1. 09590877,-2.0301303707|C,2.4750455777,-1.0675829125,-0.040994212|C,3.2 423615318,-1.5834396261,-0.9776378732|H,2.9240997749,-0.5821470517,0.8 091435228|H,4.3133201534,-1.5391533059,-0.9207486461|H,2.8307152856,-2 .0742539256,-1.8404097974||Version=IA32W-G09RevB.01|State=1-A|HF=-231. 6926023|RMSD=6.687e-009|RMSF=2.069e-005|Dipole=0.0007615,0.0058925,0.0 792261|Quadrupole=0.7184707,-2.0960751,1.3776044,0.4969747,-0.0300694, 0.2496549|PG=C01 [X(C6H10)]||@ ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 14:16:54 2011.