Entering Link 1 = C:\G09W\l1.exe PID= 2660. 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 08-Feb-2012 ****************************************** %mem=500MB %chk=\\icfs16.cc.ic.ac.uk\ja2209\COMPLABS\Module3\CopeProducts\HF321G\cope_prod_ gau_4_ja2209.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 1.69761 -0.01753 -2.81458 H 2.23078 -0.94523 -2.81458 H 0.90851 0.14391 -3.51896 C 2.01834 0.95369 -1.92551 H 2.80745 0.79225 -1.22113 C 1.25099 2.28889 -1.92551 H 1.94791 3.1008 -1.92551 H 0.63594 2.34679 -2.79916 C 0.36578 2.37222 -0.66811 H 0.10982 3.39383 -0.47918 H -0.5273 1.80342 -0.82231 C 1.13433 1.80384 0.53932 H 1.32359 0.7527 0.60406 C 1.57177 2.63041 1.52013 H 1.38553 3.68241 1.46092 H 2.10522 2.22965 2.35662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.8865 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.2269 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -130.6 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -10.6 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 109.4 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 49.4 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 169.4 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -70.6 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 160.1151 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -79.8849 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 40.1151 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 40.1152 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 160.1152 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -79.8848 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -79.8849 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 40.1151 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 160.1151 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -70.6 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 109.4 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 169.4 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -10.6 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 49.4 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -130.6 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 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 1.697613 -0.017528 -2.814578 2 1 0 2.230777 -0.945233 -2.814578 3 1 0 0.908508 0.143906 -3.518959 4 6 0 2.018343 0.953688 -1.925512 5 1 0 2.807449 0.792255 -1.221131 6 6 0 1.250986 2.288890 -1.925512 7 1 0 1.947914 3.100796 -1.925510 8 1 0 0.635942 2.346789 -2.799164 9 6 0 0.365779 2.372221 -0.668109 10 1 0 0.109818 3.393833 -0.479182 11 1 0 -0.527299 1.803420 -0.822311 12 6 0 1.134327 1.803841 0.539318 13 1 0 1.323586 0.752704 0.604061 14 6 0 1.571768 2.630408 1.520134 15 1 0 1.385525 3.682409 1.460919 16 1 0 2.105223 2.229647 2.356624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.103938 2.427032 3.050630 1.070000 0.000000 6 C 2.511867 3.494278 2.693941 1.540000 2.271265 7 H 3.252236 4.152205 3.516055 2.148263 2.562092 8 H 2.591791 3.658025 2.333472 2.148263 3.101968 9 C 3.477357 4.369330 3.658864 2.514810 2.960385 10 H 4.428605 5.364702 4.521080 3.418866 3.820459 11 H 3.497887 4.373923 3.476699 2.901619 3.507428 12 C 3.857887 4.473056 4.390443 2.753113 2.630936 13 H 3.524237 3.923402 4.188343 2.630936 2.352603 14 C 5.081056 5.657670 5.658185 3.857887 3.524237 15 H 5.662757 6.356839 6.127621 4.394803 4.191450 16 H 5.653077 6.069346 6.348616 4.469039 3.919127 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.357187 2.599119 1.070000 0.000000 11 H 2.148263 3.004482 2.357187 1.070000 1.747303 12 C 2.514810 2.901619 3.418866 1.540000 2.148263 13 H 2.960385 3.507428 3.820459 2.271265 3.101968 14 C 3.477357 3.497887 4.428606 2.511867 2.591791 15 H 3.664412 3.481732 4.527038 2.699859 2.339808 16 H 4.366912 4.372679 5.362338 3.492135 3.657700 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.562092 1.070000 0.000000 14 C 3.252236 1.355200 2.103938 0.000000 15 H 3.521738 2.107479 3.053066 1.070000 0.000000 16 H 4.149394 2.103938 2.421527 1.070000 1.852234 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 2.530935 -0.542090 -0.219951 2 1 0 3.024319 -1.489761 -0.278203 3 1 0 2.993648 0.326599 -0.639683 4 6 0 1.322009 -0.438282 0.383612 5 1 0 0.859295 -1.306971 0.803344 6 6 0 0.611904 0.925655 0.467452 7 1 0 0.291998 1.099967 1.473522 8 1 0 1.288617 1.699004 0.169309 9 6 0 -0.611735 0.925666 -0.467591 10 1 0 -1.288310 1.699199 -0.169608 11 1 0 -0.291798 1.099712 -1.473696 12 6 0 -1.322083 -0.438126 -0.383467 13 1 0 -0.859525 -1.306985 -0.803018 14 6 0 -2.531028 -0.541593 0.220118 15 1 0 -2.998540 0.323725 0.641494 16 1 0 -3.019717 -1.491865 0.275492 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7478853 1.9227959 1.7141823 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 218.4034875880 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) = -231.680247380 A.U. after 11 cycles Convg = 0.5440D-08 -V/T = 2.0023 ********************************************************************** 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 -- -11.17668 -11.17653 -11.16573 -11.16550 -11.15996 Alpha occ. eigenvalues -- -11.15994 -1.09693 -1.03652 -0.97072 -0.85978 Alpha occ. eigenvalues -- -0.78242 -0.73550 -0.66013 -0.63547 -0.60514 Alpha occ. eigenvalues -- -0.57237 -0.54377 -0.53926 -0.51528 -0.47287 Alpha occ. eigenvalues -- -0.46150 -0.35965 -0.34703 Alpha virt. eigenvalues -- 0.17494 0.19185 0.28082 0.29605 0.30398 Alpha virt. eigenvalues -- 0.31597 0.33364 0.35413 0.36414 0.37194 Alpha virt. eigenvalues -- 0.39494 0.40343 0.45377 0.47132 0.52577 Alpha virt. eigenvalues -- 0.57940 0.59413 0.87660 0.90165 0.94519 Alpha virt. eigenvalues -- 0.95417 0.99458 1.01157 1.02042 1.03694 Alpha virt. eigenvalues -- 1.08194 1.09406 1.09479 1.09910 1.11720 Alpha virt. eigenvalues -- 1.19354 1.22943 1.25938 1.31198 1.33432 Alpha virt. eigenvalues -- 1.35691 1.38268 1.39560 1.40324 1.41899 Alpha virt. eigenvalues -- 1.43798 1.46575 1.62283 1.69470 1.71787 Alpha virt. eigenvalues -- 1.76186 1.78186 1.99504 2.10584 2.31929 Alpha virt. eigenvalues -- 2.52806 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218548 0.393864 0.399791 0.530106 -0.038831 -0.086381 2 H 0.393864 0.465199 -0.019010 -0.050917 -0.001136 0.002613 3 H 0.399791 -0.019010 0.464775 -0.053983 0.001943 -0.001924 4 C 0.530106 -0.050917 -0.053983 5.317476 0.396945 0.285060 5 H -0.038831 -0.001136 0.001943 0.396945 0.437204 -0.031346 6 C -0.086381 0.002613 -0.001924 0.285060 -0.031346 5.454310 7 H 0.001675 -0.000058 0.000067 -0.045008 -0.000337 0.385035 8 H 0.000234 0.000081 0.002060 -0.045270 0.001701 0.390956 9 C 0.002833 -0.000084 0.000054 -0.091107 -0.000912 0.227222 10 H -0.000047 0.000001 -0.000001 0.004191 -0.000018 -0.042297 11 H 0.000917 -0.000004 0.000038 0.001398 0.000112 -0.047142 12 C -0.000340 0.000002 -0.000007 -0.022690 0.002207 -0.091045 13 H 0.000461 0.000009 -0.000006 0.002216 -0.000910 -0.000908 14 C 0.000004 0.000000 0.000000 -0.000339 0.000461 0.002817 15 H 0.000000 0.000000 0.000000 -0.000007 -0.000005 0.000053 16 H 0.000000 0.000000 0.000000 0.000002 0.000009 -0.000085 7 8 9 10 11 12 1 C 0.001675 0.000234 0.002833 -0.000047 0.000917 -0.000340 2 H -0.000058 0.000081 -0.000084 0.000001 -0.000004 0.000002 3 H 0.000067 0.002060 0.000054 -0.000001 0.000038 -0.000007 4 C -0.045008 -0.045270 -0.091107 0.004191 0.001398 -0.022690 5 H -0.000337 0.001701 -0.000912 -0.000018 0.000112 0.002207 6 C 0.385035 0.390956 0.227222 -0.042297 -0.047142 -0.091045 7 H 0.496491 -0.021235 -0.047149 -0.002342 0.003175 0.001399 8 H -0.021235 0.490037 -0.042294 -0.000038 -0.002345 0.004190 9 C -0.047149 -0.042294 5.454739 0.390983 0.385011 0.284641 10 H -0.002342 -0.000038 0.390983 0.490001 -0.021239 -0.045240 11 H 0.003175 -0.002345 0.385011 -0.021239 0.496552 -0.044992 12 C 0.001399 0.004190 0.284641 -0.045240 -0.044992 5.317028 13 H 0.000112 -0.000018 -0.031362 0.001700 -0.000336 0.397152 14 C 0.000915 -0.000046 -0.086337 0.000225 0.001671 0.530370 15 H 0.000037 -0.000001 -0.001890 0.002027 0.000065 -0.053217 16 H -0.000004 0.000001 0.002649 0.000081 -0.000059 -0.051575 13 14 15 16 1 C 0.000461 0.000004 0.000000 0.000000 2 H 0.000009 0.000000 0.000000 0.000000 3 H -0.000006 0.000000 0.000000 0.000000 4 C 0.002216 -0.000339 -0.000007 0.000002 5 H -0.000910 0.000461 -0.000005 0.000009 6 C -0.000908 0.002817 0.000053 -0.000085 7 H 0.000112 0.000915 0.000037 -0.000004 8 H -0.000018 -0.000046 -0.000001 0.000001 9 C -0.031362 -0.086337 -0.001890 0.002649 10 H 0.001700 0.000225 0.002027 0.000081 11 H -0.000336 0.001671 0.000065 -0.000059 12 C 0.397152 0.530370 -0.053217 -0.051575 13 H 0.436956 -0.038871 0.001917 -0.001170 14 C -0.038871 5.218501 0.399640 0.393946 15 H 0.001917 0.399640 0.463871 -0.019021 16 H -0.001170 0.393946 -0.019021 0.466100 Mulliken atomic charges: 1 1 C -0.422834 2 H 0.209440 3 H 0.206203 4 C -0.228072 5 H 0.232912 6 C -0.446936 7 H 0.227228 8 H 0.221988 9 C -0.446998 10 H 0.222013 11 H 0.227178 12 C -0.227883 13 H 0.233058 14 C -0.422954 15 H 0.206531 16 H 0.209126 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007191 4 C 0.004840 6 C 0.002280 9 C 0.002194 12 C 0.005175 14 C -0.007297 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 756.8662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= 0.1850 Z= 0.0000 Tot= 0.1850 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8379 YY= -36.3704 ZZ= -41.0499 XY= -0.0104 XZ= -2.5643 YZ= 0.0057 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7518 YY= 2.7157 ZZ= -1.9639 XY= -0.0104 XZ= -2.5643 YZ= 0.0057 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0035 YYY= -2.6294 ZZZ= 0.0020 XYY= 0.0142 XXY= -0.2987 XXZ= 0.0115 XZZ= -0.0077 YZZ= 1.8654 YYZ= -0.0073 XYZ= -1.4768 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -756.6726 YYYY= -184.1220 ZZZZ= -95.9419 XXXY= -0.2689 XXXZ= -33.9729 YYYX= -0.0086 YYYZ= 0.0152 ZZZX= -2.7350 ZZZY= 0.0079 XXYY= -142.5445 XXZZ= -156.4680 YYZZ= -48.2848 XXYZ= 0.0611 YYXZ= -1.9874 ZZXY= -0.0108 N-N= 2.184034875880D+02 E-N=-9.749120884028D+02 KE= 2.311420154334D+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 0.016461187 0.034573070 0.037778233 2 1 -0.002030623 -0.003636182 -0.003422304 3 1 -0.000538714 -0.004032342 -0.003521696 4 6 -0.023428817 -0.022622372 -0.050151501 5 1 0.001128125 0.003971456 0.001163402 6 6 0.011093709 -0.023326193 0.010334130 7 1 0.006518138 0.008103114 -0.000009191 8 1 -0.002503477 0.001479985 -0.009363309 9 6 0.019405581 -0.014534538 0.013620606 10 1 -0.004905445 0.007712518 0.003537174 11 1 -0.008765888 -0.005323138 -0.001764085 12 6 0.001039196 0.050624527 0.032413288 13 1 -0.002928180 -0.001660124 -0.002546573 14 6 -0.013979347 -0.037975912 -0.035655128 15 1 0.001419202 0.002487696 0.003970307 16 1 0.002015352 0.004158435 0.003616647 ------------------------------------------------------------------- Cartesian Forces: Max 0.050624527 RMS 0.017737269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042826586 RMS 0.009997813 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 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.05667531D-02 EMin= 2.36824105D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13398996 RMS(Int)= 0.00381879 Iteration 2 RMS(Cart)= 0.00605403 RMS(Int)= 0.00046700 Iteration 3 RMS(Cart)= 0.00001376 RMS(Int)= 0.00046690 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00214 0.00000 0.00545 0.00545 2.02746 R2 2.02201 0.00211 0.00000 0.00536 0.00536 2.02737 R3 2.56096 -0.04280 0.00000 -0.07644 -0.07644 2.48451 R4 2.02201 0.00100 0.00000 0.00254 0.00254 2.02455 R5 2.91018 -0.01135 0.00000 -0.03711 -0.03711 2.87307 R6 2.02201 0.01039 0.00000 0.02646 0.02646 2.04846 R7 2.02201 0.00916 0.00000 0.02333 0.02333 2.04533 R8 2.91018 0.01819 0.00000 0.05948 0.05948 2.96966 R9 2.02201 0.00916 0.00000 0.02332 0.02332 2.04533 R10 2.02201 0.01040 0.00000 0.02647 0.02647 2.04848 R11 2.91018 -0.01130 0.00000 -0.03697 -0.03697 2.87321 R12 2.02201 0.00096 0.00000 0.00244 0.00244 2.02445 R13 2.56096 -0.04283 0.00000 -0.07649 -0.07649 2.48446 R14 2.02201 0.00198 0.00000 0.00504 0.00504 2.02704 R15 2.02201 0.00227 0.00000 0.00579 0.00579 2.02780 A1 2.09241 -0.00664 0.00000 -0.03679 -0.03679 2.05562 A2 2.09836 0.00331 0.00000 0.01834 0.01834 2.11669 A3 2.09241 0.00333 0.00000 0.01846 0.01846 2.11087 A4 2.09241 -0.00246 0.00000 -0.00478 -0.00478 2.08763 A5 2.09836 0.01280 0.00000 0.05320 0.05320 2.15156 A6 2.09241 -0.01034 0.00000 -0.04842 -0.04842 2.04399 A7 1.91063 -0.00464 0.00000 -0.00384 -0.00507 1.90556 A8 1.91063 -0.00924 0.00000 -0.04834 -0.04865 1.86198 A9 1.91063 0.02195 0.00000 0.10019 0.09973 2.01036 A10 1.91063 0.00193 0.00000 -0.02152 -0.02234 1.88830 A11 1.91063 -0.00619 0.00000 -0.01606 -0.01729 1.89334 A12 1.91063 -0.00381 0.00000 -0.01044 -0.00967 1.90096 A13 1.91063 -0.00381 0.00000 -0.01047 -0.00969 1.90094 A14 1.91063 -0.00620 0.00000 -0.01611 -0.01735 1.89328 A15 1.91063 0.02196 0.00000 0.10025 0.09978 2.01042 A16 1.91063 0.00194 0.00000 -0.02151 -0.02233 1.88830 A17 1.91063 -0.00925 0.00000 -0.04844 -0.04875 1.86188 A18 1.91063 -0.00463 0.00000 -0.00372 -0.00496 1.90567 A19 2.09241 -0.01032 0.00000 -0.04827 -0.04827 2.04415 A20 2.09836 0.01290 0.00000 0.05362 0.05362 2.15197 A21 2.09241 -0.00257 0.00000 -0.00535 -0.00535 2.08706 A22 2.09836 0.00238 0.00000 0.01318 0.01318 2.11153 A23 2.09241 0.00426 0.00000 0.02358 0.02358 2.11599 A24 2.09241 -0.00664 0.00000 -0.03675 -0.03675 2.05566 D1 0.00000 0.00044 0.00000 0.00931 0.00931 0.00931 D2 3.14159 0.00041 0.00000 0.00859 0.00858 -3.13301 D3 3.14159 0.00037 0.00000 0.00798 0.00798 -3.13361 D4 0.00000 0.00035 0.00000 0.00725 0.00725 0.00725 D5 -2.27940 0.00247 0.00000 0.00726 0.00733 -2.27207 D6 -0.18500 -0.00366 0.00000 -0.05104 -0.05026 -0.23527 D7 1.90939 -0.00054 0.00000 -0.03208 -0.03293 1.87646 D8 0.86219 0.00245 0.00000 0.00654 0.00661 0.86880 D9 2.95659 -0.00368 0.00000 -0.05176 -0.05098 2.90560 D10 -1.23220 -0.00057 0.00000 -0.03280 -0.03365 -1.26585 D11 2.79454 0.00399 0.00000 0.09167 0.09173 2.88627 D12 -1.39425 0.00023 0.00000 0.04905 0.04891 -1.34534 D13 0.70014 0.00421 0.00000 0.09602 0.09585 0.79599 D14 0.70014 0.00003 0.00000 0.04485 0.04493 0.74507 D15 2.79454 -0.00373 0.00000 0.00223 0.00211 2.79665 D16 -1.39425 0.00024 0.00000 0.04920 0.04905 -1.34520 D17 -1.39425 0.00379 0.00000 0.08742 0.08771 -1.30654 D18 0.70014 0.00002 0.00000 0.04481 0.04489 0.74503 D19 2.79454 0.00400 0.00000 0.09177 0.09183 2.88637 D20 -1.23220 -0.00056 0.00000 -0.03276 -0.03361 -1.26581 D21 1.90939 -0.00054 0.00000 -0.03202 -0.03287 1.87652 D22 2.95659 -0.00368 0.00000 -0.05166 -0.05088 2.90571 D23 -0.18500 -0.00366 0.00000 -0.05092 -0.05015 -0.23515 D24 0.86219 0.00245 0.00000 0.00663 0.00670 0.86889 D25 -2.27940 0.00247 0.00000 0.00736 0.00743 -2.27197 D26 0.00000 0.00035 0.00000 0.00720 0.00720 0.00720 D27 3.14159 0.00041 0.00000 0.00862 0.00862 -3.13298 D28 -3.14159 0.00037 0.00000 0.00794 0.00795 -3.13365 D29 0.00000 0.00044 0.00000 0.00936 0.00937 0.00937 Item Value Threshold Converged? Maximum Force 0.042827 0.000450 NO RMS Force 0.009998 0.000300 NO Maximum Displacement 0.391829 0.001800 NO RMS Displacement 0.130379 0.001200 NO Predicted change in Energy=-1.151593D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.698385 -0.023973 -2.942942 2 1 0 2.243896 -0.944440 -3.021925 3 1 0 0.863505 0.120501 -3.601034 4 6 0 2.037815 0.897833 -2.069086 5 1 0 2.879911 0.734368 -1.427265 6 6 0 1.291048 2.212690 -1.910993 7 1 0 2.002628 3.030318 -1.924995 8 1 0 0.647188 2.310251 -2.775513 9 6 0 0.418512 2.333925 -0.609643 10 1 0 0.147002 3.371576 -0.464649 11 1 0 -0.491695 1.762629 -0.751837 12 6 0 1.099685 1.878070 0.670953 13 1 0 1.239642 0.823965 0.801112 14 6 0 1.513199 2.707675 1.603290 15 1 0 1.378045 3.766721 1.499520 16 1 0 1.997493 2.349937 2.491518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072884 0.000000 3 H 1.072838 1.837102 0.000000 4 C 1.314748 2.084308 2.080892 0.000000 5 H 2.066001 2.401219 3.027870 1.071345 0.000000 6 C 2.496699 3.479879 2.723286 1.520363 2.223492 7 H 3.233802 4.130395 3.545948 2.137638 2.507738 8 H 2.565472 3.633622 2.350167 2.104236 3.047332 9 C 3.555565 4.460807 3.747757 2.610455 3.047223 10 H 4.480902 5.437335 4.573814 3.502684 3.917944 11 H 3.576218 4.468218 3.556835 2.980174 3.589046 12 C 4.127523 4.786765 4.625441 3.057575 2.979895 13 H 3.866185 4.330288 4.473839 2.980029 2.768424 14 C 5.307016 5.938390 5.848124 4.127602 3.866019 15 H 5.848714 6.586972 6.290892 4.626096 4.474018 16 H 5.937867 6.427416 6.586008 4.786370 4.329617 6 7 8 9 10 6 C 0.000000 7 H 1.084000 0.000000 8 H 1.082344 1.754735 0.000000 9 C 1.571474 2.173600 2.178037 0.000000 10 H 2.178020 2.385878 2.591658 1.082341 0.000000 11 H 2.173562 3.033971 2.385835 1.084009 1.754743 12 C 2.610563 2.980256 3.502808 1.520437 2.104224 13 H 3.047412 3.589122 3.918201 2.223615 3.047349 14 C 3.555917 3.576651 4.481276 2.497018 2.565858 15 H 3.748891 3.558047 4.575081 2.724367 2.351503 16 H 4.460942 4.468616 5.437509 3.480034 3.634141 11 12 13 14 15 11 H 0.000000 12 C 2.137791 0.000000 13 H 2.508041 1.071292 0.000000 14 C 3.234090 1.314721 2.065596 0.000000 15 H 3.546960 2.081108 3.027662 1.072666 0.000000 16 H 4.130416 2.084028 2.400083 1.073064 1.837131 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 2.643235 -0.487029 -0.232313 2 1 0 3.202707 -1.401791 -0.268096 3 1 0 3.062987 0.374953 -0.713746 4 6 0 1.481054 -0.421143 0.378881 5 1 0 1.085247 -1.293247 0.859038 6 6 0 0.645659 0.847257 0.448039 7 1 0 0.350477 1.023682 1.476046 8 1 0 1.288818 1.660272 0.136881 9 6 0 -0.645360 0.847395 -0.447952 10 1 0 -1.288355 1.660517 -0.136742 11 1 0 -0.350086 1.023856 -1.475935 12 6 0 -1.481157 -0.420828 -0.378794 13 1 0 -1.085721 -1.293102 -0.858830 14 6 0 -2.643416 -0.486885 0.232173 15 1 0 -3.063789 0.374460 0.713819 16 1 0 -3.202367 -1.402201 0.267361 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5560100 1.7275465 1.5873281 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0691361167 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) = -231.688600871 A.U. after 11 cycles Convg = 0.8569D-08 -V/T = 2.0019 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 0.001107790 -0.000168206 0.001493265 2 1 -0.001048027 -0.000668099 -0.002149639 3 1 -0.000566956 -0.002521770 -0.001906242 4 6 -0.006053125 0.004380762 0.004571740 5 1 0.001678306 0.000779103 0.003031626 6 6 0.002844070 -0.004405677 0.003475448 7 1 0.000509448 0.000422564 0.000678801 8 1 -0.002642794 0.005188769 0.000876909 9 6 0.004172549 -0.004239443 0.002064313 10 1 -0.002680076 0.001410430 -0.005055973 11 1 -0.000170203 -0.000832970 -0.000401262 12 6 0.001019400 0.001827655 -0.008559452 13 1 0.000267346 -0.003266121 -0.001527972 14 6 0.000571017 -0.001956275 -0.000098522 15 1 0.001205633 0.001795129 0.002390656 16 1 -0.000214378 0.002254150 0.001116306 ------------------------------------------------------------------- Cartesian Forces: Max 0.008559452 RMS 0.002781536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010888688 RMS 0.003208281 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= -8.35D-03 DEPred=-1.15D-02 R= 7.25D-01 SS= 1.41D+00 RLast= 3.46D-01 DXNew= 5.0454D-01 1.0375D+00 Trust test= 7.25D-01 RLast= 3.46D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00248 0.01242 0.01242 Eigenvalues --- 0.02681 0.02681 0.02681 0.02687 0.03726 Eigenvalues --- 0.03804 0.05261 0.05340 0.09597 0.09738 Eigenvalues --- 0.13014 0.13137 0.14961 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.20829 0.22000 Eigenvalues --- 0.22058 0.25634 0.27692 0.28519 0.32105 Eigenvalues --- 0.36563 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37653 Eigenvalues --- 0.53930 0.56137 RFO step: Lambda=-2.86347499D-03 EMin= 2.35894832D-03 Quartic linear search produced a step of -0.13444. Iteration 1 RMS(Cart)= 0.07109542 RMS(Int)= 0.00226096 Iteration 2 RMS(Cart)= 0.00252157 RMS(Int)= 0.00010508 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00010505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02746 0.00020 -0.00073 0.00170 0.00097 2.02843 R2 2.02737 0.00127 -0.00072 0.00414 0.00342 2.03079 R3 2.48451 0.00419 0.01028 -0.01097 -0.00069 2.48382 R4 2.02455 0.00302 -0.00034 0.00748 0.00714 2.03169 R5 2.87307 -0.00448 0.00499 -0.02183 -0.01684 2.85623 R6 2.04846 0.00064 -0.00356 0.00755 0.00399 2.05245 R7 2.04533 0.00134 -0.00314 0.00842 0.00528 2.05061 R8 2.96966 -0.01089 -0.00800 -0.01882 -0.02682 2.94284 R9 2.04533 0.00135 -0.00314 0.00843 0.00530 2.05062 R10 2.04848 0.00063 -0.00356 0.00753 0.00397 2.05245 R11 2.87321 -0.00455 0.00497 -0.02200 -0.01702 2.85618 R12 2.02445 0.00306 -0.00033 0.00756 0.00724 2.03168 R13 2.48446 0.00423 0.01028 -0.01092 -0.00064 2.48383 R14 2.02704 0.00139 -0.00068 0.00433 0.00366 2.03070 R15 2.02780 0.00008 -0.00078 0.00150 0.00072 2.02852 A1 2.05562 -0.00362 0.00495 -0.02742 -0.02249 2.03313 A2 2.11669 0.00127 -0.00247 0.01086 0.00838 2.12508 A3 2.11087 0.00235 -0.00248 0.01657 0.01407 2.12494 A4 2.08763 0.00019 0.00064 0.00209 0.00273 2.09036 A5 2.15156 0.00312 -0.00715 0.02415 0.01699 2.16855 A6 2.04399 -0.00331 0.00651 -0.02624 -0.01973 2.02426 A7 1.90556 0.00316 0.00068 0.00638 0.00680 1.91236 A8 1.86198 0.00692 0.00654 0.03548 0.04197 1.90395 A9 2.01036 -0.01055 -0.01341 -0.01907 -0.03241 1.97796 A10 1.88830 -0.00165 0.00300 -0.00636 -0.00358 1.88472 A11 1.89334 0.00256 0.00232 -0.00667 -0.00429 1.88906 A12 1.90096 -0.00010 0.00130 -0.00895 -0.00740 1.89357 A13 1.90094 -0.00009 0.00130 -0.00889 -0.00734 1.89361 A14 1.89328 0.00257 0.00233 -0.00662 -0.00423 1.88906 A15 2.01042 -0.01056 -0.01342 -0.01912 -0.03246 1.97796 A16 1.88830 -0.00165 0.00300 -0.00635 -0.00356 1.88474 A17 1.86188 0.00693 0.00655 0.03553 0.04203 1.90392 A18 1.90567 0.00315 0.00067 0.00624 0.00665 1.91232 A19 2.04415 -0.00332 0.00649 -0.02629 -0.01981 2.02434 A20 2.15197 0.00303 -0.00721 0.02389 0.01668 2.16865 A21 2.08706 0.00029 0.00072 0.00241 0.00312 2.09019 A22 2.11153 0.00226 -0.00177 0.01491 0.01312 2.12465 A23 2.11599 0.00137 -0.00317 0.01255 0.00936 2.12535 A24 2.05566 -0.00363 0.00494 -0.02744 -0.02251 2.03315 D1 0.00931 -0.00050 -0.00125 -0.01370 -0.01496 -0.00565 D2 -3.13301 -0.00043 -0.00115 -0.00979 -0.01093 3.13925 D3 -3.13361 -0.00013 -0.00107 -0.00309 -0.00418 -3.13779 D4 0.00725 -0.00006 -0.00097 0.00082 -0.00014 0.00711 D5 -2.27207 -0.00154 -0.00099 0.01581 0.01466 -2.25741 D6 -0.23527 0.00187 0.00676 0.03075 0.03774 -0.19753 D7 1.87646 0.00012 0.00443 0.03315 0.03754 1.91400 D8 0.86880 -0.00147 -0.00089 0.01964 0.01857 0.88737 D9 2.90560 0.00194 0.00685 0.03458 0.04164 2.94725 D10 -1.26585 0.00019 0.00452 0.03698 0.04145 -1.22440 D11 2.88627 0.00050 -0.01233 0.12499 0.11273 2.99899 D12 -1.34534 -0.00008 -0.00658 0.10875 0.10214 -1.24320 D13 0.79599 -0.00135 -0.01289 0.09844 0.08563 0.88162 D14 0.74507 0.00176 -0.00604 0.13514 0.12906 0.87413 D15 2.79665 0.00118 -0.00028 0.11890 0.11847 2.91512 D16 -1.34520 -0.00009 -0.00659 0.10859 0.10196 -1.24324 D17 -1.30654 0.00235 -0.01179 0.15145 0.13973 -1.16681 D18 0.74503 0.00177 -0.00604 0.13522 0.12914 0.87418 D19 2.88637 0.00050 -0.01235 0.12490 0.11263 2.99900 D20 -1.26581 0.00019 0.00452 0.03700 0.04146 -1.22434 D21 1.87652 0.00012 0.00442 0.03320 0.03758 1.91410 D22 2.90571 0.00194 0.00684 0.03452 0.04157 2.94727 D23 -0.23515 0.00187 0.00674 0.03072 0.03768 -0.19747 D24 0.86889 -0.00147 -0.00090 0.01960 0.01852 0.88741 D25 -2.27197 -0.00154 -0.00100 0.01580 0.01464 -2.25733 D26 0.00720 -0.00005 -0.00097 0.00086 -0.00009 0.00711 D27 -3.13298 -0.00044 -0.00116 -0.00988 -0.01102 3.13919 D28 -3.13365 -0.00013 -0.00107 -0.00302 -0.00410 -3.13775 D29 0.00937 -0.00051 -0.00126 -0.01376 -0.01503 -0.00566 Item Value Threshold Converged? Maximum Force 0.010889 0.000450 NO RMS Force 0.003208 0.000300 NO Maximum Displacement 0.237619 0.001800 NO RMS Displacement 0.070830 0.001200 NO Predicted change in Energy=-2.017649D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.676339 -0.019700 -2.952869 2 1 0 2.193723 -0.957489 -3.023928 3 1 0 0.894123 0.151701 -3.669545 4 6 0 1.989952 0.876274 -2.043764 5 1 0 2.780714 0.672880 -1.344324 6 6 0 1.302079 2.213866 -1.894908 7 1 0 2.046592 3.003832 -1.858980 8 1 0 0.671434 2.386907 -2.760857 9 6 0 0.421641 2.315433 -0.614422 10 1 0 0.085390 3.341700 -0.508367 11 1 0 -0.454090 1.688226 -0.753485 12 6 0 1.146797 1.900294 0.645031 13 1 0 1.365385 0.851822 0.738890 14 6 0 1.513098 2.730746 1.595704 15 1 0 1.307858 3.783888 1.536266 16 1 0 2.025225 2.391668 2.476068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073398 0.000000 3 H 1.074646 1.826495 0.000000 4 C 1.314380 2.089242 2.090218 0.000000 5 H 2.070442 2.413241 3.039327 1.075123 0.000000 6 C 2.499634 3.482414 2.751053 1.511450 2.205480 7 H 3.236577 4.131685 3.569452 2.136318 2.497427 8 H 2.615045 3.683959 2.423108 2.129489 3.064884 9 C 3.534890 4.433735 3.773427 2.563941 2.965799 10 H 4.450362 5.408895 4.563244 3.473201 3.884095 11 H 3.506142 4.377858 3.561180 2.880526 3.441509 12 C 4.112381 4.766995 4.662295 2.998191 2.851976 13 H 3.805960 4.256589 4.488492 2.851990 2.524869 14 C 5.318000 5.950406 5.895546 4.112443 3.805973 15 H 5.895371 6.637830 6.361166 4.662198 4.488372 16 H 5.950611 6.441676 6.638178 4.767236 4.256805 6 7 8 9 10 6 C 0.000000 7 H 1.086111 0.000000 8 H 1.085138 1.756428 0.000000 9 C 1.557283 2.159464 2.162103 0.000000 10 H 2.162137 2.405124 2.515709 1.085144 0.000000 11 H 2.159461 3.034197 2.405100 1.086109 1.756445 12 C 2.563929 2.880538 3.473160 1.511428 2.129451 13 H 2.965816 3.441529 3.884107 2.205508 3.064887 14 C 3.534978 3.506285 4.450422 2.499684 2.615097 15 H 3.773322 3.561167 4.563098 2.750854 2.422907 16 H 4.433957 4.378109 5.409081 3.482588 3.684070 11 12 13 14 15 11 H 0.000000 12 C 2.136272 0.000000 13 H 2.497448 1.075121 0.000000 14 C 3.236567 1.314384 2.070340 0.000000 15 H 3.569204 2.090016 3.039101 1.074600 0.000000 16 H 4.131809 2.089444 2.413359 1.073447 1.826506 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 2.650502 -0.468974 -0.212185 2 1 0 3.208981 -1.383514 -0.274641 3 1 0 3.119872 0.408028 -0.618908 4 6 0 1.459580 -0.422108 0.341985 5 1 0 1.021331 -1.318632 0.742075 6 6 0 0.626318 0.833118 0.462655 7 1 0 0.290693 0.949716 1.489007 8 1 0 1.240015 1.691988 0.211173 9 6 0 -0.626275 0.833124 -0.462623 10 1 0 -1.239985 1.692005 -0.211185 11 1 0 -0.290644 0.949648 -1.488979 12 6 0 -1.459564 -0.422056 -0.341933 13 1 0 -1.021384 -1.318652 -0.741931 14 6 0 -2.650544 -0.468983 0.212116 15 1 0 -3.119747 0.408133 0.618664 16 1 0 -3.209235 -1.383447 0.274637 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8536621 1.7396049 1.5971806 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.9840082280 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) = -231.690784955 A.U. after 11 cycles Convg = 0.5434D-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 0.000001542 -0.001659192 -0.001615507 2 1 -0.000489333 -0.000313958 -0.000125359 3 1 0.000066277 -0.000355208 -0.000252764 4 6 -0.001095056 0.002417676 0.002079137 5 1 0.000310633 0.000082134 -0.000083034 6 6 0.000651501 0.000220807 0.000298354 7 1 0.000218125 -0.000877070 0.000156955 8 1 0.000554072 0.001237942 0.000448618 9 6 -0.000260848 -0.000695068 0.000015012 10 1 -0.000952865 -0.000746698 -0.000768254 11 1 0.000684934 -0.000244851 0.000553088 12 6 -0.000428491 -0.000529945 -0.003250972 13 1 -0.000226372 -0.000205096 0.000136371 14 6 0.000488548 0.001047369 0.002000374 15 1 0.000133924 0.000158179 0.000426062 16 1 0.000343409 0.000462979 -0.000018082 ------------------------------------------------------------------- Cartesian Forces: Max 0.003250972 RMS 0.000927746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003066662 RMS 0.000710914 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= -2.18D-03 DEPred=-2.02D-03 R= 1.08D+00 SS= 1.41D+00 RLast= 3.81D-01 DXNew= 8.4853D-01 1.1430D+00 Trust test= 1.08D+00 RLast= 3.81D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00237 0.00248 0.01256 0.01256 Eigenvalues --- 0.02681 0.02682 0.02682 0.02723 0.03909 Eigenvalues --- 0.03996 0.05339 0.05440 0.09259 0.09714 Eigenvalues --- 0.12823 0.12966 0.14884 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16042 0.20560 0.22000 Eigenvalues --- 0.22013 0.24936 0.27656 0.28519 0.31538 Eigenvalues --- 0.37026 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37254 0.37443 Eigenvalues --- 0.53930 0.55096 RFO step: Lambda=-1.00200145D-03 EMin= 2.22960951D-03 Quartic linear search produced a step of 0.30718. Iteration 1 RMS(Cart)= 0.12469004 RMS(Int)= 0.00426838 Iteration 2 RMS(Cart)= 0.00737500 RMS(Int)= 0.00005418 Iteration 3 RMS(Cart)= 0.00002620 RMS(Int)= 0.00005291 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02843 0.00005 0.00030 -0.00023 0.00007 2.02850 R2 2.03079 0.00006 0.00105 -0.00076 0.00029 2.03107 R3 2.48382 0.00307 -0.00021 0.00938 0.00917 2.49299 R4 2.03169 0.00016 0.00219 -0.00127 0.00092 2.03261 R5 2.85623 -0.00070 -0.00517 0.00206 -0.00311 2.85311 R6 2.05245 -0.00048 0.00123 -0.00332 -0.00210 2.05036 R7 2.05061 -0.00048 0.00162 -0.00355 -0.00193 2.04869 R8 2.94284 -0.00067 -0.00824 0.00194 -0.00630 2.93654 R9 2.05062 -0.00049 0.00163 -0.00356 -0.00194 2.04869 R10 2.05245 -0.00048 0.00122 -0.00331 -0.00209 2.05035 R11 2.85618 -0.00070 -0.00523 0.00213 -0.00310 2.85308 R12 2.03168 0.00017 0.00222 -0.00127 0.00096 2.03264 R13 2.48383 0.00307 -0.00020 0.00936 0.00917 2.49300 R14 2.03070 0.00011 0.00112 -0.00067 0.00045 2.03115 R15 2.02852 0.00000 0.00022 -0.00033 -0.00010 2.02842 A1 2.03313 -0.00060 -0.00691 0.00191 -0.00502 2.02811 A2 2.12508 0.00033 0.00258 0.00004 0.00259 2.12766 A3 2.12494 0.00027 0.00432 -0.00183 0.00247 2.12741 A4 2.09036 -0.00033 0.00084 -0.00243 -0.00159 2.08878 A5 2.16855 0.00064 0.00522 -0.00204 0.00317 2.17173 A6 2.02426 -0.00031 -0.00606 0.00447 -0.00159 2.02267 A7 1.91236 0.00037 0.00209 0.00037 0.00232 1.91468 A8 1.90395 0.00063 0.01289 -0.00503 0.00782 1.91177 A9 1.97796 -0.00150 -0.00995 -0.00325 -0.01319 1.96477 A10 1.88472 -0.00038 -0.00110 -0.00086 -0.00208 1.88264 A11 1.88906 0.00062 -0.00132 0.00599 0.00464 1.89369 A12 1.89357 0.00029 -0.00227 0.00296 0.00082 1.89438 A13 1.89361 0.00029 -0.00225 0.00289 0.00077 1.89437 A14 1.88906 0.00062 -0.00130 0.00597 0.00464 1.89370 A15 1.97796 -0.00150 -0.00997 -0.00324 -0.01319 1.96477 A16 1.88474 -0.00038 -0.00109 -0.00090 -0.00210 1.88264 A17 1.90392 0.00063 0.01291 -0.00499 0.00788 1.91180 A18 1.91232 0.00037 0.00204 0.00043 0.00234 1.91466 A19 2.02434 -0.00032 -0.00608 0.00440 -0.00169 2.02265 A20 2.16865 0.00061 0.00512 -0.00213 0.00300 2.17165 A21 2.09019 -0.00029 0.00096 -0.00227 -0.00131 2.08888 A22 2.12465 0.00032 0.00403 -0.00105 0.00295 2.12760 A23 2.12535 0.00028 0.00288 -0.00073 0.00212 2.12747 A24 2.03315 -0.00061 -0.00692 0.00190 -0.00504 2.02811 D1 -0.00565 0.00032 -0.00460 0.01802 0.01342 0.00777 D2 3.13925 0.00033 -0.00336 0.01762 0.01427 -3.12967 D3 -3.13779 0.00004 -0.00128 0.00271 0.00142 -3.13636 D4 0.00711 0.00005 -0.00004 0.00232 0.00228 0.00939 D5 -2.25741 -0.00009 0.00450 -0.03264 -0.02818 -2.28559 D6 -0.19753 0.00004 0.01159 -0.03642 -0.02471 -0.22225 D7 1.91400 -0.00014 0.01153 -0.03838 -0.02691 1.88710 D8 0.88737 -0.00008 0.00570 -0.03301 -0.02736 0.86001 D9 2.94725 0.00005 0.01279 -0.03679 -0.02389 2.92336 D10 -1.22440 -0.00013 0.01273 -0.03875 -0.02608 -1.25048 D11 2.99899 0.00059 0.03463 0.16195 0.19660 -3.08759 D12 -1.24320 0.00063 0.03138 0.16569 0.19705 -1.04616 D13 0.88162 0.00056 0.02630 0.16836 0.19467 1.07629 D14 0.87413 0.00066 0.03964 0.15935 0.19900 1.07313 D15 2.91512 0.00070 0.03639 0.16309 0.19944 3.11456 D16 -1.24324 0.00063 0.03132 0.16577 0.19707 -1.04617 D17 -1.16681 0.00061 0.04292 0.15553 0.19849 -0.96832 D18 0.87418 0.00065 0.03967 0.15927 0.19894 1.07312 D19 2.99900 0.00058 0.03460 0.16194 0.19656 -3.08762 D20 -1.22434 -0.00013 0.01274 -0.03877 -0.02609 -1.25044 D21 1.91410 -0.00014 0.01155 -0.03849 -0.02700 1.88710 D22 2.94727 0.00005 0.01277 -0.03675 -0.02387 2.92340 D23 -0.19747 0.00004 0.01158 -0.03648 -0.02478 -0.22225 D24 0.88741 -0.00008 0.00569 -0.03299 -0.02736 0.86005 D25 -2.25733 -0.00009 0.00450 -0.03271 -0.02827 -2.28560 D26 0.00711 0.00005 -0.00003 0.00228 0.00226 0.00937 D27 3.13919 0.00033 -0.00339 0.01776 0.01438 -3.12962 D28 -3.13775 0.00004 -0.00126 0.00258 0.00132 -3.13643 D29 -0.00566 0.00032 -0.00462 0.01806 0.01344 0.00778 Item Value Threshold Converged? Maximum Force 0.003067 0.000450 NO RMS Force 0.000711 0.000300 NO Maximum Displacement 0.328383 0.001800 NO RMS Displacement 0.126155 0.001200 NO Predicted change in Energy=-8.390600D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.620858 0.002631 -3.038211 2 1 0 2.072335 -0.964728 -3.150672 3 1 0 0.867034 0.261258 -3.759357 4 6 0 1.969339 0.826229 -2.068356 5 1 0 2.731798 0.532791 -1.368718 6 6 0 1.362670 2.191156 -1.848288 7 1 0 2.151050 2.926009 -1.723080 8 1 0 0.779949 2.473364 -2.717833 9 6 0 0.440451 2.239563 -0.598518 10 1 0 -0.000948 3.227645 -0.533899 11 1 0 -0.363584 1.524128 -0.736027 12 6 0 1.181394 1.932908 0.680707 13 1 0 1.481171 0.908781 0.815873 14 6 0 1.473334 2.826657 1.606110 15 1 0 1.187130 3.858214 1.509896 16 1 0 2.012277 2.565441 2.496882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073435 0.000000 3 H 1.074798 1.823811 0.000000 4 C 1.319231 2.095123 2.096128 0.000000 5 H 2.074238 2.419259 3.044048 1.075612 0.000000 6 C 2.504440 3.487038 2.760860 1.509803 2.203332 7 H 3.249125 4.145124 3.591103 2.135723 2.488038 8 H 2.629504 3.698390 2.446584 2.132962 3.065232 9 C 3.514161 4.409537 3.753208 2.548615 2.959147 10 H 4.393467 5.359291 4.467262 3.464591 3.927730 11 H 3.398972 4.237761 3.499969 2.775733 3.311259 12 C 4.213010 4.885646 4.754725 3.066422 2.926470 13 H 3.961638 4.426397 4.661456 2.926414 2.545167 14 C 5.437517 6.112313 5.978052 4.213007 3.961711 15 H 5.978203 6.765002 6.387925 4.754858 4.661637 16 H 6.112156 6.660373 6.764715 4.885499 4.426313 6 7 8 9 10 6 C 0.000000 7 H 1.085002 0.000000 8 H 1.084119 1.753380 0.000000 9 C 1.553949 2.159167 2.159032 0.000000 10 H 2.159024 2.477142 2.438916 1.084120 0.000000 11 H 2.159167 3.043506 2.477150 1.085001 1.753377 12 C 2.548601 2.775729 3.464582 1.509785 2.132966 13 H 2.959101 3.311228 3.927685 2.203311 3.065239 14 C 3.514110 3.398922 4.393413 2.504378 2.629436 15 H 3.753304 3.500040 4.467359 2.760973 2.446680 16 H 4.409374 4.237611 5.359139 3.486880 3.698273 11 12 13 14 15 11 H 0.000000 12 C 2.135695 0.000000 13 H 2.488004 1.075627 0.000000 14 C 3.249069 1.319236 2.074315 0.000000 15 H 3.591217 2.096280 3.044221 1.074840 0.000000 16 H 4.144967 2.094983 2.419171 1.073392 1.823807 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 -2.711156 -0.384672 0.203290 2 1 0 -3.314701 -1.264428 0.321710 3 1 0 -3.148750 0.539239 0.535088 4 6 0 -1.500027 -0.434874 -0.317302 5 1 0 -1.098706 -1.378434 -0.642230 6 6 0 -0.597591 0.762203 -0.496525 7 1 0 -0.204910 0.776123 -1.507878 8 1 0 -1.168469 1.671925 -0.348814 9 6 0 0.597634 0.762165 0.496549 10 1 0 1.168526 1.671884 0.348871 11 1 0 0.204955 0.776057 1.507903 12 6 0 1.500010 -0.434929 0.317300 13 1 0 1.098606 -1.378488 0.642174 14 6 0 2.711138 -0.384662 -0.203303 15 1 0 3.148884 0.539212 -0.535139 16 1 0 3.314517 -1.264479 -0.321738 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6705835 1.6726014 1.5650256 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5220481865 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) = -231.691472572 A.U. after 12 cycles Convg = 0.7732D-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 0.000600119 0.001881416 0.003053916 2 1 0.000184640 0.000081912 0.000134292 3 1 0.000192512 0.000341912 -0.000028701 4 6 -0.000867880 -0.002013810 -0.003005222 5 1 -0.000088709 -0.000418152 -0.000075017 6 6 -0.000079443 -0.000456283 -0.000605760 7 1 -0.000030439 0.000148699 0.000468907 8 1 -0.000013009 -0.000016049 -0.000522644 9 6 0.000077500 0.000441376 0.000596525 10 1 -0.000241868 0.000332651 0.000324161 11 1 0.000125807 -0.000269155 -0.000395812 12 6 0.000394949 0.002617789 0.002626672 13 1 0.000323017 0.000142697 0.000269538 14 6 -0.000174452 -0.002409167 -0.002728137 15 1 -0.000353416 -0.000181286 -0.000108841 16 1 -0.000049328 -0.000224549 -0.000003875 ------------------------------------------------------------------- Cartesian Forces: Max 0.003053916 RMS 0.001092086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004027590 RMS 0.000735224 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 3 4 DE= -6.88D-04 DEPred=-8.39D-04 R= 8.20D-01 SS= 1.41D+00 RLast= 6.01D-01 DXNew= 1.4270D+00 1.8029D+00 Trust test= 8.20D-01 RLast= 6.01D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00237 0.00296 0.01256 0.01263 Eigenvalues --- 0.02677 0.02681 0.02681 0.02738 0.03978 Eigenvalues --- 0.04082 0.05352 0.05476 0.09143 0.09624 Eigenvalues --- 0.12746 0.13038 0.14970 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16030 0.20450 0.21991 Eigenvalues --- 0.22000 0.24687 0.27647 0.28519 0.31450 Eigenvalues --- 0.37060 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37300 0.37424 Eigenvalues --- 0.53930 0.61229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.54293459D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.02706 -0.02706 Iteration 1 RMS(Cart)= 0.03942601 RMS(Int)= 0.00059541 Iteration 2 RMS(Cart)= 0.00073456 RMS(Int)= 0.00000929 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000929 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02850 -0.00001 0.00000 0.00001 0.00001 2.02851 R2 2.03107 -0.00003 0.00001 -0.00005 -0.00004 2.03103 R3 2.49299 -0.00402 0.00025 -0.00721 -0.00696 2.48603 R4 2.03261 0.00000 0.00003 0.00007 0.00010 2.03271 R5 2.85311 0.00011 -0.00008 -0.00004 -0.00013 2.85299 R6 2.05036 0.00013 -0.00006 0.00029 0.00023 2.05059 R7 2.04869 0.00042 -0.00005 0.00107 0.00102 2.04971 R8 2.93654 0.00042 -0.00017 0.00140 0.00123 2.93777 R9 2.04869 0.00042 -0.00005 0.00107 0.00102 2.04971 R10 2.05035 0.00013 -0.00006 0.00029 0.00024 2.05059 R11 2.85308 0.00013 -0.00008 0.00002 -0.00007 2.85301 R12 2.03264 -0.00001 0.00003 0.00003 0.00006 2.03270 R13 2.49300 -0.00403 0.00025 -0.00722 -0.00697 2.48602 R14 2.03115 -0.00007 0.00001 -0.00014 -0.00013 2.03103 R15 2.02842 0.00003 0.00000 0.00010 0.00009 2.02851 A1 2.02811 0.00033 -0.00014 0.00160 0.00145 2.02956 A2 2.12766 -0.00013 0.00007 -0.00051 -0.00046 2.12721 A3 2.12741 -0.00021 0.00007 -0.00107 -0.00102 2.12639 A4 2.08878 -0.00036 -0.00004 -0.00265 -0.00271 2.08606 A5 2.17173 -0.00007 0.00009 0.00018 0.00025 2.17198 A6 2.02267 0.00043 -0.00004 0.00243 0.00237 2.02504 A7 1.91468 0.00045 0.00006 0.00181 0.00186 1.91654 A8 1.91177 -0.00017 0.00021 -0.00055 -0.00033 1.91144 A9 1.96477 -0.00043 -0.00036 -0.00323 -0.00359 1.96118 A10 1.88264 0.00002 -0.00006 0.00178 0.00173 1.88437 A11 1.89369 -0.00040 0.00013 -0.00459 -0.00446 1.88923 A12 1.89438 0.00055 0.00002 0.00497 0.00500 1.89938 A13 1.89437 0.00056 0.00002 0.00497 0.00499 1.89937 A14 1.89370 -0.00040 0.00013 -0.00460 -0.00447 1.88922 A15 1.96477 -0.00043 -0.00036 -0.00323 -0.00359 1.96118 A16 1.88264 0.00002 -0.00006 0.00178 0.00172 1.88436 A17 1.91180 -0.00018 0.00021 -0.00057 -0.00036 1.91144 A18 1.91466 0.00045 0.00006 0.00186 0.00191 1.91657 A19 2.02265 0.00043 -0.00005 0.00245 0.00238 2.02503 A20 2.17165 -0.00005 0.00008 0.00027 0.00033 2.17198 A21 2.08888 -0.00039 -0.00004 -0.00276 -0.00281 2.08607 A22 2.12760 -0.00024 0.00008 -0.00125 -0.00119 2.12641 A23 2.12747 -0.00009 0.00006 -0.00033 -0.00029 2.12718 A24 2.02811 0.00034 -0.00014 0.00161 0.00145 2.02956 D1 0.00777 -0.00014 0.00036 -0.00715 -0.00678 0.00099 D2 -3.12967 0.00000 0.00039 0.00473 0.00511 -3.12456 D3 -3.13636 0.00018 0.00004 0.00369 0.00374 -3.13262 D4 0.00939 0.00032 0.00006 0.01557 0.01562 0.02501 D5 -2.28559 -0.00024 -0.00076 0.01679 0.01601 -2.26958 D6 -0.22225 -0.00005 -0.00067 0.01971 0.01903 -0.20321 D7 1.88710 0.00024 -0.00073 0.02350 0.02277 1.90986 D8 0.86001 -0.00010 -0.00074 0.02827 0.02753 0.88755 D9 2.92336 0.00009 -0.00065 0.03119 0.03056 2.95391 D10 -1.25048 0.00038 -0.00071 0.03499 0.03429 -1.21619 D11 -3.08759 0.00004 0.00532 0.03486 0.04019 -3.04741 D12 -1.04616 0.00015 0.00533 0.03717 0.04250 -1.00365 D13 1.07629 0.00016 0.00527 0.03423 0.03951 1.11580 D14 1.07313 0.00003 0.00539 0.03785 0.04323 1.11635 D15 3.11456 0.00014 0.00540 0.04016 0.04554 -3.12308 D16 -1.04617 0.00015 0.00533 0.03722 0.04255 -1.00362 D17 -0.96832 -0.00008 0.00537 0.03552 0.04090 -0.92743 D18 1.07312 0.00003 0.00538 0.03783 0.04321 1.11633 D19 -3.08762 0.00004 0.00532 0.03490 0.04022 -3.04740 D20 -1.25044 0.00038 -0.00071 0.03489 0.03419 -1.21624 D21 1.88710 0.00025 -0.00073 0.02350 0.02277 1.90987 D22 2.92340 0.00009 -0.00065 0.03112 0.03048 2.95388 D23 -0.22225 -0.00005 -0.00067 0.01973 0.01906 -0.20319 D24 0.86005 -0.00010 -0.00074 0.02819 0.02746 0.88751 D25 -2.28560 -0.00024 -0.00076 0.01681 0.01603 -2.26956 D26 0.00937 0.00032 0.00006 0.01560 0.01565 0.02501 D27 -3.12962 0.00000 0.00039 0.00462 0.00500 -3.12462 D28 -3.13643 0.00018 0.00004 0.00382 0.00386 -3.13257 D29 0.00778 -0.00014 0.00036 -0.00716 -0.00679 0.00099 Item Value Threshold Converged? Maximum Force 0.004028 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.125048 0.001800 NO RMS Displacement 0.039278 0.001200 NO Predicted change in Energy=-7.322853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.609916 0.008861 -3.061482 2 1 0 2.039960 -0.967736 -3.178074 3 1 0 0.888059 0.302509 -3.801641 4 6 0 1.953498 0.805817 -2.072805 5 1 0 2.686242 0.477124 -1.357196 6 6 0 1.371569 2.179589 -1.841698 7 1 0 2.171699 2.899234 -1.702432 8 1 0 0.797963 2.481171 -2.711474 9 6 0 0.449572 2.228767 -0.590983 10 1 0 -0.010509 3.209338 -0.533651 11 1 0 -0.339819 1.495798 -0.721817 12 6 0 1.201063 1.948640 0.688130 13 1 0 1.547344 0.938900 0.820627 14 6 0 1.460917 2.849438 1.611006 15 1 0 1.125927 3.866659 1.520562 16 1 0 2.012859 2.607937 2.499439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073440 0.000000 3 H 1.074775 1.824619 0.000000 4 C 1.315549 2.091551 2.092212 0.000000 5 H 2.069382 2.412654 3.039615 1.075663 0.000000 6 C 2.501348 3.484006 2.756553 1.509735 2.204879 7 H 3.242973 4.141055 3.577344 2.137097 2.500112 8 H 2.625660 3.695299 2.437857 2.133066 3.068529 9 C 3.518202 4.409082 3.769756 2.546051 2.942453 10 H 4.388481 5.352135 4.465068 3.464568 3.926282 11 H 3.389171 4.214920 3.523767 2.749644 3.255526 12 C 4.241402 4.914929 4.792260 3.081390 2.924803 13 H 3.992450 4.457302 4.712219 2.924828 2.500648 14 C 5.470212 6.151536 6.009306 4.241402 3.992432 15 H 6.009324 6.803236 6.409804 4.792277 4.712220 16 H 6.151537 6.709719 6.803218 4.914934 4.457291 6 7 8 9 10 6 C 0.000000 7 H 1.085123 0.000000 8 H 1.084659 1.755019 0.000000 9 C 1.554602 2.156518 2.163693 0.000000 10 H 2.163680 2.494844 2.434496 1.084658 0.000000 11 H 2.156514 3.039566 2.494843 1.085125 1.755013 12 C 2.546064 2.749646 3.464590 1.509748 2.133076 13 H 2.942478 3.255543 3.926310 2.204881 3.068528 14 C 3.518217 3.389183 4.388504 2.501362 2.625677 15 H 3.769793 3.523811 4.465117 2.756587 2.437899 16 H 4.409105 4.214951 5.352164 3.484013 3.695313 11 12 13 14 15 11 H 0.000000 12 C 2.137131 0.000000 13 H 2.500130 1.075658 0.000000 14 C 3.243001 1.315546 2.069378 0.000000 15 H 3.577381 2.092220 3.039617 1.074773 0.000000 16 H 4.141067 2.091537 2.412633 1.073441 1.824618 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 -2.728018 -0.364209 0.196740 2 1 0 -3.338070 -1.236532 0.335174 3 1 0 -3.168966 0.574571 0.478517 4 6 0 -1.511506 -0.438573 -0.298473 5 1 0 -1.109806 -1.397088 -0.575847 6 6 0 -0.596859 0.745880 -0.497957 7 1 0 -0.197539 0.736334 -1.506890 8 1 0 -1.159792 1.664094 -0.369602 9 6 0 0.596845 0.745877 0.497963 10 1 0 1.159764 1.664098 0.369605 11 1 0 0.197517 0.736346 1.506894 12 6 0 1.511512 -0.438574 0.298461 13 1 0 1.109832 -1.397083 0.575867 14 6 0 2.728024 -0.364199 -0.196746 15 1 0 3.168990 0.574574 -0.478511 16 1 0 3.338083 -1.236525 -0.335131 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9668132 1.6559326 1.5526629 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5223108167 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) = -231.691522298 A.U. after 11 cycles Convg = 0.2143D-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 0.000008717 -0.000463841 -0.001149564 2 1 -0.000012282 -0.000001729 -0.000012691 3 1 -0.000153525 -0.000120328 0.000073903 4 6 -0.000215871 0.000309902 0.001144440 5 1 0.000113723 0.000081163 -0.000044514 6 6 0.000610612 0.000302131 -0.000109368 7 1 0.000028979 0.000186383 -0.000137934 8 1 0.000013193 -0.000113154 0.000022576 9 6 -0.000512133 -0.000417098 0.000184266 10 1 0.000094797 -0.000019897 0.000064371 11 1 -0.000223029 0.000057033 -0.000013046 12 6 0.000393832 -0.000545708 -0.001005006 13 1 -0.000124413 -0.000066298 0.000033740 14 6 -0.000212378 0.000713122 0.000996374 15 1 0.000188442 0.000078822 -0.000049510 16 1 0.000001335 0.000019496 0.000001964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149564 RMS 0.000387579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001216774 RMS 0.000229826 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 4 5 DE= -4.97D-05 DEPred=-7.32D-05 R= 6.79D-01 SS= 1.41D+00 RLast= 1.58D-01 DXNew= 2.4000D+00 4.7256D-01 Trust test= 6.79D-01 RLast= 1.58D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00234 0.00237 0.00300 0.01253 0.01358 Eigenvalues --- 0.02681 0.02682 0.02715 0.02842 0.04003 Eigenvalues --- 0.04259 0.05360 0.05516 0.09106 0.09610 Eigenvalues --- 0.12722 0.12749 0.14940 0.15977 0.15999 Eigenvalues --- 0.16000 0.16001 0.16032 0.20477 0.21990 Eigenvalues --- 0.22000 0.24431 0.27658 0.28519 0.31652 Eigenvalues --- 0.37011 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37295 0.37448 Eigenvalues --- 0.53930 0.67554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.02383130D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76019 0.24381 -0.00399 Iteration 1 RMS(Cart)= 0.00523633 RMS(Int)= 0.00001872 Iteration 2 RMS(Cart)= 0.00001834 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02851 0.00000 0.00000 -0.00002 -0.00002 2.02849 R2 2.03103 0.00002 0.00001 0.00001 0.00002 2.03105 R3 2.48603 0.00121 0.00171 -0.00043 0.00127 2.48730 R4 2.03271 0.00002 -0.00002 0.00005 0.00003 2.03274 R5 2.85299 0.00008 0.00002 0.00036 0.00038 2.85336 R6 2.05059 0.00013 -0.00006 0.00035 0.00029 2.05087 R7 2.04971 -0.00006 -0.00025 0.00021 -0.00005 2.04966 R8 2.93777 0.00040 -0.00032 0.00144 0.00112 2.93889 R9 2.04971 -0.00005 -0.00025 0.00021 -0.00004 2.04966 R10 2.05059 0.00013 -0.00006 0.00035 0.00028 2.05087 R11 2.85301 0.00007 0.00000 0.00035 0.00035 2.85337 R12 2.03270 0.00003 -0.00001 0.00004 0.00003 2.03273 R13 2.48602 0.00122 0.00171 -0.00043 0.00128 2.48730 R14 2.03103 0.00002 0.00003 -0.00002 0.00001 2.03104 R15 2.02851 0.00000 -0.00002 0.00001 -0.00001 2.02850 A1 2.02956 -0.00005 -0.00037 0.00042 0.00006 2.02962 A2 2.12721 -0.00001 0.00012 -0.00032 -0.00020 2.12700 A3 2.12639 0.00006 0.00025 -0.00009 0.00016 2.12656 A4 2.08606 0.00005 0.00064 -0.00040 0.00023 2.08630 A5 2.17198 -0.00002 -0.00005 -0.00021 -0.00027 2.17171 A6 2.02504 -0.00003 -0.00057 0.00070 0.00012 2.02516 A7 1.91654 0.00006 -0.00044 0.00182 0.00138 1.91792 A8 1.91144 -0.00008 0.00011 -0.00162 -0.00151 1.90993 A9 1.96118 0.00001 0.00081 -0.00066 0.00015 1.96133 A10 1.88437 -0.00004 -0.00042 0.00008 -0.00034 1.88403 A11 1.88923 0.00009 0.00109 0.00000 0.00109 1.89032 A12 1.89938 -0.00003 -0.00119 0.00041 -0.00079 1.89859 A13 1.89937 -0.00003 -0.00119 0.00042 -0.00077 1.89859 A14 1.88922 0.00009 0.00109 0.00001 0.00110 1.89032 A15 1.96118 0.00001 0.00081 -0.00066 0.00015 1.96133 A16 1.88436 -0.00004 -0.00042 0.00009 -0.00033 1.88403 A17 1.91144 -0.00008 0.00012 -0.00163 -0.00151 1.90993 A18 1.91657 0.00006 -0.00045 0.00180 0.00135 1.91792 A19 2.02503 -0.00002 -0.00058 0.00071 0.00013 2.02516 A20 2.17198 -0.00002 -0.00007 -0.00019 -0.00026 2.17172 A21 2.08607 0.00005 0.00067 -0.00044 0.00022 2.08629 A22 2.12641 0.00006 0.00030 -0.00017 0.00013 2.12655 A23 2.12718 -0.00001 0.00008 -0.00025 -0.00017 2.12701 A24 2.02956 -0.00005 -0.00037 0.00043 0.00006 2.02962 D1 0.00099 0.00008 0.00168 0.00235 0.00403 0.00502 D2 -3.12456 -0.00008 -0.00117 -0.00402 -0.00519 -3.12975 D3 -3.13262 -0.00009 -0.00089 0.00095 0.00006 -3.13257 D4 0.02501 -0.00025 -0.00374 -0.00543 -0.00916 0.01585 D5 -2.26958 0.00014 -0.00395 0.00730 0.00335 -2.26623 D6 -0.20321 0.00008 -0.00466 0.00752 0.00286 -0.20036 D7 1.90986 -0.00002 -0.00557 0.00648 0.00091 1.91077 D8 0.88755 -0.00002 -0.00671 0.00113 -0.00558 0.88197 D9 2.95391 -0.00008 -0.00742 0.00135 -0.00607 2.94784 D10 -1.21619 -0.00017 -0.00833 0.00031 -0.00802 -1.22421 D11 -3.04741 0.00004 -0.00885 0.00331 -0.00554 -3.05295 D12 -1.00365 0.00002 -0.00941 0.00366 -0.00574 -1.00940 D13 1.11580 0.00016 -0.00870 0.00550 -0.00320 1.11261 D14 1.11635 -0.00010 -0.00957 0.00145 -0.00812 1.10823 D15 -3.12308 -0.00012 -0.01012 0.00180 -0.00833 -3.13141 D16 -1.00362 0.00002 -0.00942 0.00364 -0.00578 -1.00940 D17 -0.92743 -0.00009 -0.00901 0.00113 -0.00789 -0.93532 D18 1.11633 -0.00010 -0.00957 0.00147 -0.00809 1.10823 D19 -3.04740 0.00004 -0.00886 0.00332 -0.00555 -3.05295 D20 -1.21624 -0.00017 -0.00830 0.00036 -0.00795 -1.22419 D21 1.90987 -0.00002 -0.00557 0.00646 0.00089 1.91076 D22 2.95388 -0.00008 -0.00741 0.00139 -0.00602 2.94786 D23 -0.20319 0.00008 -0.00467 0.00749 0.00282 -0.20037 D24 0.88751 -0.00002 -0.00669 0.00117 -0.00552 0.88199 D25 -2.26956 0.00014 -0.00396 0.00728 0.00332 -2.26624 D26 0.02501 -0.00025 -0.00374 -0.00542 -0.00916 0.01585 D27 -3.12462 -0.00007 -0.00114 -0.00396 -0.00509 -3.12971 D28 -3.13257 -0.00010 -0.00092 0.00089 -0.00003 -3.13260 D29 0.00099 0.00008 0.00168 0.00236 0.00404 0.00502 Item Value Threshold Converged? Maximum Force 0.001217 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.016333 0.001800 NO RMS Displacement 0.005234 0.001200 NO Predicted change in Energy=-8.933034D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.611491 0.008075 -3.061124 2 1 0 2.045906 -0.966357 -3.179515 3 1 0 0.883479 0.297302 -3.796999 4 6 0 1.954368 0.806326 -2.072350 5 1 0 2.693444 0.482264 -1.361132 6 6 0 1.370962 2.179904 -1.842519 7 1 0 2.169498 2.902211 -1.706735 8 1 0 0.795349 2.477600 -2.712278 9 6 0 0.449124 2.229757 -0.590977 10 1 0 -0.007150 3.211998 -0.532244 11 1 0 -0.343505 1.500125 -0.722118 12 6 0 1.200528 1.947656 0.687975 13 1 0 1.538700 0.935543 0.823420 14 6 0 1.461122 2.847988 1.612061 15 1 0 1.134023 3.867513 1.518638 16 1 0 2.008922 2.604142 2.502408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073430 0.000000 3 H 1.074786 1.824652 0.000000 4 C 1.316223 2.092033 2.092922 0.000000 5 H 2.070134 2.413364 3.040334 1.075677 0.000000 6 C 2.501938 3.484548 2.757140 1.509934 2.205148 7 H 3.243727 4.141277 3.578910 2.138384 2.500021 8 H 2.624182 3.693649 2.436819 2.132132 3.067528 9 C 3.519744 4.411960 3.768505 2.546837 2.946836 10 H 4.390940 5.355533 4.466240 3.465074 3.928322 11 H 3.393990 4.222750 3.522381 2.754034 3.266105 12 C 4.241062 4.915650 4.789487 3.080633 2.928312 13 H 3.994393 4.460714 4.710089 2.928303 2.512202 14 C 5.470500 6.152268 6.008128 4.241056 3.994389 15 H 6.008116 6.802241 6.408212 4.789470 4.710072 16 H 6.152268 6.710744 6.802254 4.915641 4.460704 6 7 8 9 10 6 C 0.000000 7 H 1.085276 0.000000 8 H 1.084635 1.754906 0.000000 9 C 1.555194 2.157961 2.163612 0.000000 10 H 2.163615 2.492628 2.436369 1.084635 0.000000 11 H 2.157961 3.041464 2.492626 1.085276 1.754907 12 C 2.546839 2.754036 3.465074 1.509936 2.132131 13 H 2.946829 3.266094 3.928316 2.205149 3.067527 14 C 3.519743 3.393986 4.390939 2.501944 2.624190 15 H 3.768493 3.522364 4.466230 2.757137 2.436821 16 H 4.411957 4.222738 5.355532 3.484560 3.693663 11 12 13 14 15 11 H 0.000000 12 C 2.138384 0.000000 13 H 2.500028 1.075675 0.000000 14 C 3.243734 1.316223 2.070125 0.000000 15 H 3.578911 2.092911 3.040319 1.074780 0.000000 16 H 4.141297 2.092042 2.413365 1.073435 1.824653 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 2.728152 -0.365581 -0.196927 2 1 0 3.339060 -1.238055 -0.330468 3 1 0 3.166859 0.571682 -0.487165 4 6 0 1.511050 -0.438691 0.298816 5 1 0 1.111599 -1.395596 0.584915 6 6 0 0.597551 0.747021 0.497588 7 1 0 0.200213 0.741767 1.507498 8 1 0 1.162121 1.663644 0.365320 9 6 0 -0.597550 0.747032 -0.497582 10 1 0 -1.162118 1.663654 -0.365300 11 1 0 -0.200211 0.741792 -1.507492 12 6 0 -1.511055 -0.438680 -0.298831 13 1 0 -1.111604 -1.395584 -0.584927 14 6 0 -2.728152 -0.365585 0.196927 15 1 0 -3.166846 0.571671 0.487187 16 1 0 -3.339056 -1.238066 0.330484 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9471384 1.6557252 1.5522596 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4664000077 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) = -231.691529557 A.U. after 13 cycles Convg = 0.5631D-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 -0.000110412 -0.000142961 -0.000155676 2 1 -0.000032703 -0.000016244 0.000012775 3 1 0.000008008 -0.000016217 -0.000012155 4 6 0.000318758 0.000307746 0.000059780 5 1 -0.000059337 -0.000041127 0.000062077 6 6 -0.000099964 -0.000056955 -0.000017387 7 1 -0.000003294 -0.000071873 -0.000018177 8 1 -0.000007820 0.000013862 0.000014653 9 6 0.000071970 0.000090882 -0.000001262 10 1 -0.000000823 -0.000003259 -0.000021820 11 1 0.000048522 0.000015791 0.000053576 12 6 -0.000325485 -0.000295921 -0.000069131 13 1 0.000084013 0.000006905 -0.000041999 14 6 0.000078482 0.000185533 0.000129627 15 1 0.000002100 0.000005769 0.000022372 16 1 0.000027984 0.000018070 -0.000017252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000325485 RMS 0.000109277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000259313 RMS 0.000054859 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 4 5 6 DE= -7.26D-06 DEPred=-8.93D-06 R= 8.13D-01 SS= 1.41D+00 RLast= 3.12D-02 DXNew= 2.4000D+00 9.3636D-02 Trust test= 8.13D-01 RLast= 3.12D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00234 0.00237 0.00295 0.01253 0.01800 Eigenvalues --- 0.02681 0.02681 0.02722 0.02917 0.04001 Eigenvalues --- 0.04576 0.05358 0.05537 0.09109 0.09590 Eigenvalues --- 0.12723 0.12963 0.14938 0.15953 0.16000 Eigenvalues --- 0.16000 0.16001 0.16030 0.20451 0.21989 Eigenvalues --- 0.22000 0.24511 0.27703 0.28519 0.30921 Eigenvalues --- 0.37071 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37266 0.37307 0.37497 Eigenvalues --- 0.53930 0.63295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.93506029D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.63877 0.26731 0.09307 0.00085 Iteration 1 RMS(Cart)= 0.00133009 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02849 0.00000 0.00001 -0.00001 0.00000 2.02849 R2 2.03105 0.00000 0.00000 0.00000 0.00000 2.03105 R3 2.48730 0.00026 0.00019 0.00023 0.00041 2.48772 R4 2.03274 0.00001 -0.00002 0.00004 0.00002 2.03276 R5 2.85336 -0.00003 -0.00012 0.00007 -0.00005 2.85331 R6 2.05087 -0.00005 -0.00012 0.00006 -0.00007 2.05081 R7 2.04966 0.00000 -0.00008 0.00007 -0.00001 2.04965 R8 2.93889 0.00005 -0.00051 0.00073 0.00021 2.93910 R9 2.04966 0.00000 -0.00008 0.00007 -0.00001 2.04965 R10 2.05087 -0.00005 -0.00012 0.00006 -0.00007 2.05081 R11 2.85337 -0.00003 -0.00012 0.00006 -0.00006 2.85331 R12 2.03273 0.00001 -0.00002 0.00004 0.00002 2.03276 R13 2.48730 0.00026 0.00019 0.00023 0.00042 2.48772 R14 2.03104 0.00000 0.00001 0.00000 0.00001 2.03105 R15 2.02850 0.00000 0.00000 0.00000 -0.00001 2.02849 A1 2.02962 -0.00002 -0.00015 0.00005 -0.00010 2.02952 A2 2.12700 0.00000 0.00011 -0.00012 0.00000 2.12700 A3 2.12656 0.00002 0.00003 0.00007 0.00011 2.12666 A4 2.08630 0.00001 0.00017 -0.00012 0.00005 2.08635 A5 2.17171 -0.00002 0.00007 -0.00012 -0.00005 2.17166 A6 2.02516 0.00001 -0.00026 0.00024 -0.00002 2.02514 A7 1.91792 -0.00007 -0.00068 0.00027 -0.00041 1.91752 A8 1.90993 0.00002 0.00057 -0.00045 0.00012 1.91005 A9 1.96133 0.00005 0.00029 -0.00003 0.00027 1.96159 A10 1.88403 0.00001 -0.00004 0.00000 -0.00004 1.88400 A11 1.89032 0.00002 0.00002 0.00009 0.00011 1.89043 A12 1.89859 -0.00003 -0.00018 0.00013 -0.00006 1.89853 A13 1.89859 -0.00003 -0.00019 0.00013 -0.00006 1.89853 A14 1.89032 0.00002 0.00002 0.00009 0.00011 1.89043 A15 1.96133 0.00005 0.00030 -0.00003 0.00026 1.96159 A16 1.88403 0.00001 -0.00004 0.00001 -0.00004 1.88400 A17 1.90993 0.00002 0.00057 -0.00045 0.00012 1.91005 A18 1.91792 -0.00007 -0.00067 0.00026 -0.00040 1.91752 A19 2.02516 0.00001 -0.00027 0.00025 -0.00002 2.02514 A20 2.17172 -0.00002 0.00006 -0.00012 -0.00006 2.17166 A21 2.08629 0.00001 0.00019 -0.00013 0.00006 2.08634 A22 2.12655 0.00002 0.00006 0.00005 0.00011 2.12666 A23 2.12701 0.00000 0.00009 -0.00010 -0.00001 2.12701 A24 2.02962 -0.00002 -0.00015 0.00005 -0.00010 2.02952 D1 0.00502 -0.00001 -0.00083 -0.00015 -0.00098 0.00404 D2 -3.12975 0.00007 0.00138 0.00112 0.00251 -3.12724 D3 -3.13257 -0.00003 -0.00037 -0.00158 -0.00195 -3.13452 D4 0.01585 0.00005 0.00184 -0.00031 0.00154 0.01738 D5 -2.26623 -0.00003 -0.00269 0.00167 -0.00102 -2.26724 D6 -0.20036 -0.00004 -0.00280 0.00157 -0.00123 -0.20159 D7 1.91077 -0.00003 -0.00244 0.00140 -0.00105 1.90973 D8 0.88197 0.00005 -0.00055 0.00291 0.00236 0.88433 D9 2.94784 0.00003 -0.00066 0.00280 0.00215 2.94999 D10 -1.22421 0.00004 -0.00030 0.00263 0.00233 -1.22188 D11 -3.05295 -0.00002 -0.00194 0.00033 -0.00162 -3.05456 D12 -1.00940 -0.00002 -0.00208 0.00045 -0.00163 -1.01103 D13 1.11261 -0.00006 -0.00272 0.00082 -0.00190 1.11071 D14 1.10823 0.00002 -0.00130 -0.00005 -0.00135 1.10688 D15 -3.13141 0.00003 -0.00144 0.00007 -0.00137 -3.13277 D16 -1.00940 -0.00002 -0.00208 0.00044 -0.00163 -1.01103 D17 -0.93532 0.00002 -0.00116 -0.00017 -0.00133 -0.93665 D18 1.10823 0.00002 -0.00130 -0.00005 -0.00135 1.10688 D19 -3.05295 -0.00002 -0.00194 0.00032 -0.00162 -3.05456 D20 -1.22419 0.00004 -0.00032 0.00262 0.00230 -1.22189 D21 1.91076 -0.00003 -0.00244 0.00141 -0.00103 1.90973 D22 2.94786 0.00003 -0.00067 0.00279 0.00212 2.94998 D23 -0.20037 -0.00004 -0.00279 0.00158 -0.00121 -0.20158 D24 0.88199 0.00005 -0.00056 0.00289 0.00233 0.88432 D25 -2.26624 -0.00003 -0.00268 0.00168 -0.00100 -2.26724 D26 0.01585 0.00005 0.00184 -0.00031 0.00153 0.01738 D27 -3.12971 0.00007 0.00136 0.00110 0.00246 -3.12725 D28 -3.13260 -0.00003 -0.00035 -0.00156 -0.00191 -3.13451 D29 0.00502 -0.00001 -0.00083 -0.00015 -0.00098 0.00404 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.004321 0.001800 NO RMS Displacement 0.001330 0.001200 NO Predicted change in Energy=-1.045700D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.612177 0.007992 -3.060358 2 1 0 2.045866 -0.966948 -3.177229 3 1 0 0.884132 0.296374 -3.796531 4 6 0 1.955266 0.807421 -2.072318 5 1 0 2.693068 0.483395 -1.359745 6 6 0 1.370582 2.180493 -1.842896 7 1 0 2.168714 2.903261 -1.707467 8 1 0 0.794771 2.477558 -2.712732 9 6 0 0.448624 2.230274 -0.591300 10 1 0 -0.007125 3.212732 -0.532226 11 1 0 -0.344393 1.501163 -0.722709 12 6 0 1.199376 1.946903 0.687718 13 1 0 1.538645 0.934948 0.821686 14 6 0 1.461318 2.846978 1.611986 15 1 0 1.134729 3.866734 1.519260 16 1 0 2.010511 2.602768 2.501371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073430 0.000000 3 H 1.074786 1.824594 0.000000 4 C 1.316442 2.092229 2.093181 0.000000 5 H 2.070367 2.413631 3.040584 1.075688 0.000000 6 C 2.502068 3.484658 2.757395 1.509906 2.205118 7 H 3.243860 4.141715 3.579134 2.138041 2.500321 8 H 2.624453 3.693997 2.437246 2.132190 3.067701 9 C 3.519750 4.411398 3.768705 2.547134 2.946119 10 H 4.391349 5.355421 4.467121 3.465311 3.927481 11 H 3.394456 4.222509 3.522666 2.755205 3.266165 12 C 4.240030 4.913744 4.788748 3.080192 2.926615 13 H 3.991857 4.457106 4.707875 2.926618 2.509030 14 C 5.469315 6.150147 6.007561 4.240032 3.991856 15 H 6.007558 6.800857 6.408424 4.788748 4.707873 16 H 6.150152 6.707505 6.800864 4.913752 4.457112 6 7 8 9 10 6 C 0.000000 7 H 1.085241 0.000000 8 H 1.084629 1.754850 0.000000 9 C 1.555306 2.158112 2.163663 0.000000 10 H 2.163666 2.492236 2.436827 1.084630 0.000000 11 H 2.158113 3.041601 2.492235 1.085241 1.754851 12 C 2.547132 2.755203 3.465307 1.509905 2.132189 13 H 2.946120 3.266169 3.927480 2.205118 3.067700 14 C 3.519751 3.394458 4.391349 2.502068 2.624452 15 H 3.768704 3.522666 4.467118 2.757391 2.437241 16 H 4.411404 4.222517 5.355425 3.484661 3.693998 11 12 13 14 15 11 H 0.000000 12 C 2.138039 0.000000 13 H 2.500317 1.075688 0.000000 14 C 3.243858 1.316443 2.070365 0.000000 15 H 3.579127 2.093177 3.040580 1.074784 0.000000 16 H 4.141715 2.092233 2.413633 1.073432 1.824594 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 -2.727548 -0.366420 0.197058 2 1 0 -3.337287 -1.239513 0.331890 3 1 0 -3.166867 0.570403 0.487792 4 6 0 -1.510625 -0.438498 -0.299855 5 1 0 -1.109915 -1.395258 -0.584718 6 6 0 -0.597651 0.747761 -0.497552 7 1 0 -0.200545 0.743220 -1.507520 8 1 0 -1.162551 1.664089 -0.364697 9 6 0 0.597650 0.747761 0.497552 10 1 0 1.162552 1.664089 0.364699 11 1 0 0.200546 0.743216 1.507520 12 6 0 1.510623 -0.438498 0.299852 13 1 0 1.109916 -1.395258 0.584718 14 6 0 2.727549 -0.366420 -0.197057 15 1 0 3.166865 0.570404 -0.487785 16 1 0 3.337294 -1.239511 -0.331885 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9346900 1.6563712 1.5526843 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4641160751 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) = -231.691530267 A.U. after 13 cycles Convg = 0.5657D-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 -0.000034478 0.000004957 0.000060240 2 1 0.000018483 0.000009195 -0.000010956 3 1 0.000026448 0.000013264 -0.000012821 4 6 -0.000044063 -0.000021919 0.000024788 5 1 0.000019764 0.000002167 -0.000028939 6 6 0.000011703 -0.000007506 -0.000031083 7 1 -0.000013082 -0.000009771 0.000014018 8 1 -0.000009797 0.000010123 0.000016442 9 6 -0.000013210 0.000009895 0.000029688 10 1 0.000003972 -0.000002855 -0.000021552 11 1 0.000019291 0.000001906 -0.000009174 12 6 0.000045514 0.000019268 -0.000021783 13 1 -0.000023000 0.000002099 0.000025697 14 6 0.000038714 -0.000010828 -0.000056457 15 1 -0.000026456 -0.000011970 0.000012921 16 1 -0.000019801 -0.000008024 0.000008970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060240 RMS 0.000022982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000046842 RMS 0.000015696 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -7.11D-07 DEPred=-1.05D-06 R= 6.79D-01 SS= 1.41D+00 RLast= 9.32D-03 DXNew= 2.4000D+00 2.7958D-02 Trust test= 6.79D-01 RLast= 9.32D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00228 0.00237 0.00305 0.01253 0.02122 Eigenvalues --- 0.02681 0.02681 0.02860 0.03345 0.04000 Eigenvalues --- 0.04519 0.05358 0.05530 0.09111 0.09812 Eigenvalues --- 0.12689 0.12725 0.14908 0.15853 0.16000 Eigenvalues --- 0.16000 0.16001 0.16052 0.20409 0.21990 Eigenvalues --- 0.22000 0.24314 0.27664 0.28519 0.31660 Eigenvalues --- 0.36994 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37297 0.37472 Eigenvalues --- 0.53930 0.66278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.97713227D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.62502 0.26262 0.08785 0.02475 -0.00024 Iteration 1 RMS(Cart)= 0.00027885 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R2 2.03105 -0.00001 0.00000 -0.00001 -0.00001 2.03104 R3 2.48772 -0.00005 -0.00013 0.00010 -0.00003 2.48769 R4 2.03276 -0.00001 -0.00001 0.00000 -0.00001 2.03275 R5 2.85331 -0.00002 -0.00002 -0.00002 -0.00004 2.85327 R6 2.05081 -0.00001 -0.00001 -0.00002 -0.00004 2.05077 R7 2.04965 -0.00001 -0.00002 0.00000 -0.00001 2.04964 R8 2.93910 -0.00004 -0.00024 0.00015 -0.00008 2.93902 R9 2.04965 -0.00001 -0.00002 0.00000 -0.00001 2.04964 R10 2.05081 -0.00001 -0.00001 -0.00002 -0.00004 2.05077 R11 2.85331 -0.00002 -0.00002 -0.00002 -0.00004 2.85327 R12 2.03276 -0.00001 -0.00001 0.00000 -0.00001 2.03275 R13 2.48772 -0.00005 -0.00013 0.00010 -0.00003 2.48769 R14 2.03105 0.00000 0.00000 -0.00001 -0.00001 2.03104 R15 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 A1 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 A2 2.12700 0.00000 0.00004 -0.00004 -0.00001 2.12699 A3 2.12666 0.00000 -0.00003 0.00003 -0.00001 2.12666 A4 2.08635 -0.00001 0.00002 -0.00007 -0.00004 2.08630 A5 2.17166 -0.00001 0.00004 -0.00007 -0.00003 2.17163 A6 2.02514 0.00002 -0.00006 0.00014 0.00008 2.02522 A7 1.91752 0.00001 -0.00005 0.00003 -0.00002 1.91750 A8 1.91005 0.00002 0.00013 0.00000 0.00013 1.91018 A9 1.96159 -0.00001 -0.00003 0.00001 -0.00002 1.96157 A10 1.88400 0.00000 0.00001 0.00004 0.00005 1.88405 A11 1.89043 -0.00001 -0.00005 -0.00002 -0.00007 1.89035 A12 1.89853 -0.00001 -0.00001 -0.00005 -0.00006 1.89847 A13 1.89853 -0.00001 -0.00001 -0.00005 -0.00006 1.89847 A14 1.89043 -0.00001 -0.00005 -0.00002 -0.00007 1.89036 A15 1.96159 -0.00001 -0.00003 0.00001 -0.00002 1.96157 A16 1.88400 0.00000 0.00001 0.00004 0.00005 1.88405 A17 1.91005 0.00002 0.00013 0.00000 0.00013 1.91018 A18 1.91752 0.00001 -0.00005 0.00003 -0.00002 1.91750 A19 2.02514 0.00002 -0.00007 0.00014 0.00008 2.02522 A20 2.17166 -0.00001 0.00004 -0.00008 -0.00003 2.17163 A21 2.08634 -0.00001 0.00002 -0.00006 -0.00004 2.08630 A22 2.12666 0.00000 -0.00003 0.00003 0.00000 2.12666 A23 2.12701 0.00000 0.00003 -0.00004 -0.00001 2.12699 A24 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 D1 0.00404 -0.00001 0.00008 -0.00017 -0.00008 0.00396 D2 -3.12724 -0.00003 -0.00048 -0.00021 -0.00069 -3.12793 D3 -3.13452 0.00004 0.00063 0.00034 0.00098 -3.13354 D4 0.01738 0.00002 0.00007 0.00031 0.00038 0.01776 D5 -2.26724 0.00000 -0.00039 0.00035 -0.00004 -2.26729 D6 -0.20159 0.00002 -0.00033 0.00042 0.00008 -0.20150 D7 1.90973 0.00001 -0.00027 0.00036 0.00008 1.90981 D8 0.88433 -0.00002 -0.00094 0.00032 -0.00062 0.88371 D9 2.94999 0.00000 -0.00088 0.00038 -0.00050 2.94949 D10 -1.22188 -0.00001 -0.00082 0.00032 -0.00050 -1.22238 D11 -3.05456 0.00000 0.00029 0.00003 0.00032 -3.05424 D12 -1.01103 0.00000 0.00026 0.00004 0.00031 -1.01073 D13 1.11071 -0.00001 0.00015 0.00006 0.00021 1.11092 D14 1.10688 0.00000 0.00041 0.00001 0.00042 1.10730 D15 -3.13277 0.00000 0.00038 0.00002 0.00040 -3.13237 D16 -1.01103 0.00000 0.00027 0.00004 0.00031 -1.01073 D17 -0.93665 0.00001 0.00043 0.00000 0.00043 -0.93621 D18 1.10688 0.00000 0.00040 0.00001 0.00042 1.10730 D19 -3.05456 0.00000 0.00029 0.00003 0.00032 -3.05424 D20 -1.22189 -0.00001 -0.00081 0.00032 -0.00049 -1.22238 D21 1.90973 0.00001 -0.00028 0.00036 0.00008 1.90981 D22 2.94998 0.00000 -0.00087 0.00038 -0.00049 2.94949 D23 -0.20158 0.00002 -0.00034 0.00042 0.00008 -0.20150 D24 0.88432 -0.00002 -0.00093 0.00032 -0.00062 0.88371 D25 -2.26724 0.00000 -0.00040 0.00035 -0.00005 -2.26729 D26 0.01738 0.00002 0.00007 0.00031 0.00038 0.01776 D27 -3.12725 -0.00003 -0.00047 -0.00021 -0.00068 -3.12793 D28 -3.13451 0.00004 0.00063 0.00034 0.00097 -3.13354 D29 0.00404 -0.00001 0.00008 -0.00017 -0.00009 0.00396 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000764 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-1.038976D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0757 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5099 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0852 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0846 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5553 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0846 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0852 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5099 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2828 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8682 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8488 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.5388 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.4268 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.032 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.8657 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.4379 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.3909 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9451 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3136 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7778 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.778 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3136 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3908 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9451 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4379 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8656 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.032 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.4269 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5387 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8486 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8684 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2828 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.2316 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.1778 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.5948 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.9959 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -129.9035 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -11.55 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 109.4193 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 50.6683 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 169.0219 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -70.0088 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -175.0136 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -57.9278 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 63.6389 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 63.4195 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -179.4947 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.928 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -53.666 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 63.4197 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -175.0135 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -70.0092 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 109.4196 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 169.0214 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -11.5499 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 50.6679 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -129.9033 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.9958 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.1783 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.5942 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2317 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.612177 0.007992 -3.060358 2 1 0 2.045866 -0.966948 -3.177229 3 1 0 0.884132 0.296374 -3.796531 4 6 0 1.955266 0.807421 -2.072318 5 1 0 2.693068 0.483395 -1.359745 6 6 0 1.370582 2.180493 -1.842896 7 1 0 2.168714 2.903261 -1.707467 8 1 0 0.794771 2.477558 -2.712732 9 6 0 0.448624 2.230274 -0.591300 10 1 0 -0.007125 3.212732 -0.532226 11 1 0 -0.344393 1.501163 -0.722709 12 6 0 1.199376 1.946903 0.687718 13 1 0 1.538645 0.934948 0.821686 14 6 0 1.461318 2.846978 1.611986 15 1 0 1.134729 3.866734 1.519260 16 1 0 2.010511 2.602768 2.501371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073430 0.000000 3 H 1.074786 1.824594 0.000000 4 C 1.316442 2.092229 2.093181 0.000000 5 H 2.070367 2.413631 3.040584 1.075688 0.000000 6 C 2.502068 3.484658 2.757395 1.509906 2.205118 7 H 3.243860 4.141715 3.579134 2.138041 2.500321 8 H 2.624453 3.693997 2.437246 2.132190 3.067701 9 C 3.519750 4.411398 3.768705 2.547134 2.946119 10 H 4.391349 5.355421 4.467121 3.465311 3.927481 11 H 3.394456 4.222509 3.522666 2.755205 3.266165 12 C 4.240030 4.913744 4.788748 3.080192 2.926615 13 H 3.991857 4.457106 4.707875 2.926618 2.509030 14 C 5.469315 6.150147 6.007561 4.240032 3.991856 15 H 6.007558 6.800857 6.408424 4.788748 4.707873 16 H 6.150152 6.707505 6.800864 4.913752 4.457112 6 7 8 9 10 6 C 0.000000 7 H 1.085241 0.000000 8 H 1.084629 1.754850 0.000000 9 C 1.555306 2.158112 2.163663 0.000000 10 H 2.163666 2.492236 2.436827 1.084630 0.000000 11 H 2.158113 3.041601 2.492235 1.085241 1.754851 12 C 2.547132 2.755203 3.465307 1.509905 2.132189 13 H 2.946120 3.266169 3.927480 2.205118 3.067700 14 C 3.519751 3.394458 4.391349 2.502068 2.624452 15 H 3.768704 3.522666 4.467118 2.757391 2.437241 16 H 4.411404 4.222517 5.355425 3.484661 3.693998 11 12 13 14 15 11 H 0.000000 12 C 2.138039 0.000000 13 H 2.500317 1.075688 0.000000 14 C 3.243858 1.316443 2.070365 0.000000 15 H 3.579127 2.093177 3.040580 1.074784 0.000000 16 H 4.141715 2.092233 2.413633 1.073432 1.824594 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 -2.727548 -0.366420 0.197058 2 1 0 -3.337287 -1.239513 0.331890 3 1 0 -3.166867 0.570403 0.487792 4 6 0 -1.510625 -0.438498 -0.299855 5 1 0 -1.109915 -1.395258 -0.584718 6 6 0 -0.597651 0.747761 -0.497552 7 1 0 -0.200545 0.743220 -1.507520 8 1 0 -1.162551 1.664089 -0.364697 9 6 0 0.597650 0.747761 0.497552 10 1 0 1.162552 1.664089 0.364699 11 1 0 0.200546 0.743216 1.507520 12 6 0 1.510623 -0.438498 0.299852 13 1 0 1.109916 -1.395258 0.584718 14 6 0 2.727549 -0.366420 -0.197057 15 1 0 3.166865 0.570404 -0.487785 16 1 0 3.337294 -1.239511 -0.331885 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9346900 1.6563712 1.5526843 ********************************************************************** 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 -- -11.17196 -11.17195 -11.16803 -11.16786 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09949 -1.05162 -0.97617 -0.86653 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65876 -0.64044 -0.61204 Alpha occ. eigenvalues -- -0.56499 -0.55840 -0.53462 -0.50903 -0.47434 Alpha occ. eigenvalues -- -0.45903 -0.37322 -0.35205 Alpha virt. eigenvalues -- 0.18511 0.18928 0.28324 0.29461 0.31107 Alpha virt. eigenvalues -- 0.32003 0.33533 0.34622 0.36224 0.37542 Alpha virt. eigenvalues -- 0.38046 0.39774 0.45086 0.49779 0.52816 Alpha virt. eigenvalues -- 0.58398 0.61656 0.85086 0.89119 0.94308 Alpha virt. eigenvalues -- 0.94644 0.98751 1.01038 1.02235 1.03407 Alpha virt. eigenvalues -- 1.09214 1.09386 1.11382 1.11959 1.13216 Alpha virt. eigenvalues -- 1.19799 1.20945 1.28278 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34869 1.37778 1.39424 1.41417 1.43194 Alpha virt. eigenvalues -- 1.43665 1.45671 1.63142 1.64850 1.67824 Alpha virt. eigenvalues -- 1.72739 1.76904 1.99120 2.09015 2.35744 Alpha virt. eigenvalues -- 2.49750 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196548 0.396478 0.399735 0.541329 -0.041776 -0.081018 2 H 0.396478 0.466158 -0.021693 -0.051304 -0.001996 0.002588 3 H 0.399735 -0.021693 0.469886 -0.054860 0.002279 -0.001878 4 C 0.541329 -0.051304 -0.054860 5.292867 0.398308 0.269579 5 H -0.041776 -0.001996 0.002279 0.398308 0.454078 -0.038329 6 C -0.081018 0.002588 -0.001878 0.269579 -0.038329 5.452826 7 H 0.001477 -0.000060 0.000056 -0.046027 -0.000703 0.382229 8 H 0.001129 0.000060 0.002310 -0.050751 0.002160 0.391602 9 C 0.000614 -0.000067 0.000052 -0.089680 -0.000600 0.249718 10 H -0.000035 0.000001 -0.000002 0.003774 -0.000032 -0.039374 11 H 0.001358 -0.000012 0.000085 -0.000133 0.000241 -0.048012 12 C 0.000114 0.000002 0.000000 0.000226 0.001727 -0.089681 13 H 0.000110 -0.000002 0.000000 0.001727 0.000276 -0.000600 14 C 0.000000 0.000000 0.000000 0.000114 0.000110 0.000614 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 16 H 0.000000 0.000000 0.000000 0.000002 -0.000002 -0.000067 7 8 9 10 11 12 1 C 0.001477 0.001129 0.000614 -0.000035 0.001358 0.000114 2 H -0.000060 0.000060 -0.000067 0.000001 -0.000012 0.000002 3 H 0.000056 0.002310 0.000052 -0.000002 0.000085 0.000000 4 C -0.046027 -0.050751 -0.089680 0.003774 -0.000133 0.000226 5 H -0.000703 0.002160 -0.000600 -0.000032 0.000241 0.001727 6 C 0.382229 0.391602 0.249718 -0.039374 -0.048012 -0.089681 7 H 0.503035 -0.022061 -0.048012 -0.000593 0.003399 -0.000134 8 H -0.022061 0.496423 -0.039374 -0.002237 -0.000593 0.003774 9 C -0.048012 -0.039374 5.452826 0.391603 0.382229 0.269579 10 H -0.000593 -0.002237 0.391603 0.496423 -0.022061 -0.050751 11 H 0.003399 -0.000593 0.382229 -0.022061 0.503035 -0.046028 12 C -0.000134 0.003774 0.269579 -0.050751 -0.046028 5.292869 13 H 0.000241 -0.000032 -0.038329 0.002160 -0.000703 0.398308 14 C 0.001358 -0.000035 -0.081018 0.001129 0.001477 0.541329 15 H 0.000085 -0.000002 -0.001878 0.002310 0.000056 -0.054861 16 H -0.000012 0.000001 0.002588 0.000060 -0.000060 -0.051303 13 14 15 16 1 C 0.000110 0.000000 0.000000 0.000000 2 H -0.000002 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.001727 0.000114 0.000000 0.000002 5 H 0.000276 0.000110 0.000000 -0.000002 6 C -0.000600 0.000614 0.000052 -0.000067 7 H 0.000241 0.001358 0.000085 -0.000012 8 H -0.000032 -0.000035 -0.000002 0.000001 9 C -0.038329 -0.081018 -0.001878 0.002588 10 H 0.002160 0.001129 0.002310 0.000060 11 H -0.000703 0.001477 0.000056 -0.000060 12 C 0.398308 0.541329 -0.054861 -0.051303 13 H 0.454079 -0.041776 0.002279 -0.001996 14 C -0.041776 5.196548 0.399735 0.396478 15 H 0.002279 0.399735 0.469887 -0.021693 16 H -0.001996 0.396478 -0.021693 0.466158 Mulliken atomic charges: 1 1 C -0.416063 2 H 0.209848 3 H 0.204031 4 C -0.215170 5 H 0.224257 6 C -0.450250 7 H 0.225722 8 H 0.217626 9 C -0.450250 10 H 0.217626 11 H 0.225722 12 C -0.215170 13 H 0.224256 14 C -0.416064 15 H 0.204031 16 H 0.209848 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002185 4 C 0.009087 6 C -0.006901 9 C -0.006901 12 C 0.009086 14 C -0.002185 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.8615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1280 Z= 0.0000 Tot= 0.1280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8416 YY= -36.5663 ZZ= -41.5240 XY= 0.0000 XZ= -2.1836 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1357 YY= 2.4110 ZZ= -2.5467 XY= 0.0000 XZ= -2.1836 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -1.6828 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.4879 XXZ= 0.0001 XZZ= 0.0000 YZZ= 1.2965 YYZ= 0.0000 XYZ= -0.7444 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.4408 YYYY= -147.3291 ZZZZ= -92.3656 XXXY= -0.0002 XXXZ= -35.2627 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.2465 ZZZY= 0.0000 XXYY= -156.3767 XXZZ= -180.4067 YYZZ= -42.7063 XXYZ= 0.0000 YYXZ= -1.9470 ZZXY= 0.0000 N-N= 2.164641160751D+02 E-N=-9.711146534617D+02 KE= 2.312809573137D+02 1|1|UNPC-CHWS-LAP44|FOpt|RHF|3-21G|C6H10|JA2209|08-Feb-2012|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,1.6121771743,0.0 079921436,-3.0603584121|H,2.045866053,-0.9669480395,-3.1772285034|H,0. 8841319324,0.2963741183,-3.796530922|C,1.9552655905,0.8074213351,-2.07 23179564|H,2.6930678219,0.4833954337,-1.3597449795|C,1.370582474,2.180 4933492,-1.8428957905|H,2.1687137854,2.9032608923,-1.7074671196|H,0.79 47709163,2.477557642,-2.71273184|C,0.4486240344,2.230273511,-0.5913002 761|H,-0.0071249288,3.2127319002,-0.5322259287|H,-0.3443934087,1.50116 29477,-0.7227088192|C,1.1993757935,1.9469033475,0.6877175753|H,1.53864 46772,0.9349479035,0.8216858397|C,1.4613183502,2.8469778989,1.61198640 48|H,1.1347286969,3.86673381,1.5192602594|H,2.0105106075,2.6027683966, 2.5013714083||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6915303|RMSD= 5.657e-009|RMSF=2.298e-005|Dipole=-0.028347,0.0351533,-0.0222744|Quadr upole=-0.9427738,1.1955286,-0.2527548,-0.9635465,1.9595313,0.2838117|P G=C01 [X(C6H10)]||@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 08 12:56:35 2012.