Entering Link 1 = C:\G09W\l1.exe PID= 2640. 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 15-Mar-2012 ****************************************** %mem=250MB %chk=\\icfs18.cc.ic.ac.uk\ew109\Desktop\Computational Chemistry\Module 3\ew109_r eact_gauche_6.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; -------------- react_gauche_6 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.44415 -0.69525 0.35429 H -2.56371 -0.47511 1.39455 H -1.73972 -0.01425 -0.07573 C -1.92953 -2.13747 0.19063 H -0.9871 -2.23838 0.68717 H -2.63396 -2.81847 0.62065 C -1.75745 -2.45431 -1.30657 H -1.40584 -3.41742 -1.61263 C -3.80054 -0.55002 -0.36035 H -4.63026 -1.156 -0.06159 C -3.9433 0.3453 -1.36762 H -3.11359 0.95128 -1.66638 H -4.88573 0.44621 -1.86416 C -2.05136 -1.5133 -2.23645 H -2.40297 -0.55018 -1.93039 H -1.9318 -1.73344 -3.27671 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) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.0 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -60.0 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 120.0 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -180.0 estimate D2E/DX2 ! ! D13 D(3,1,9,11) 0.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(4,1,9,11) -120.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 180.0 estimate D2E/DX2 ! ! D17 D(1,4,7,14) 0.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 60.0 estimate D2E/DX2 ! ! D19 D(5,4,7,14) -120.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -60.0 estimate D2E/DX2 ! ! D21 D(6,4,7,14) 120.0 estimate D2E/DX2 ! ! D22 D(4,7,14,15) 0.0001 estimate D2E/DX2 ! ! D23 D(4,7,14,16) 179.9999 estimate D2E/DX2 ! ! D24 D(8,7,14,15) -179.9999 estimate D2E/DX2 ! ! D25 D(8,7,14,16) -0.0001 estimate D2E/DX2 ! ! D26 D(1,9,11,12) -0.0001 estimate D2E/DX2 ! ! D27 D(1,9,11,13) 179.9999 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 179.9999 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -0.0001 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 -2.444151 -0.695254 0.354290 2 1 0 -2.563711 -0.475112 1.394551 3 1 0 -1.739724 -0.014250 -0.075726 4 6 0 -1.929532 -2.137469 0.190633 5 1 0 -0.987103 -2.238381 0.687166 6 1 0 -2.633959 -2.818473 0.620649 7 6 0 -1.757455 -2.454309 -1.306565 8 1 0 -1.405842 -3.417424 -1.612632 9 6 0 -3.800543 -0.550017 -0.360347 10 1 0 -4.630257 -1.156002 -0.061586 11 6 0 -3.943301 0.345297 -1.367621 12 1 0 -3.113588 0.951282 -1.666381 13 1 0 -4.885729 0.446207 -1.864156 14 6 0 -2.051359 -1.513301 -2.236454 15 1 0 -2.402971 -0.550185 -1.930387 16 1 0 -1.931797 -1.733442 -3.276715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 2.514809 3.444314 2.732978 1.540000 2.148263 8 H 3.515264 4.363601 3.749020 2.272510 2.618121 9 C 1.540000 2.148263 2.148263 2.514809 3.444314 10 H 2.272510 2.618121 3.107890 2.884581 3.873596 11 C 2.509019 3.194673 2.579538 3.556339 4.431325 12 H 2.691159 3.421443 2.312993 3.793530 4.498340 13 H 3.490808 4.106065 3.647992 4.431325 5.377317 14 C 2.745076 3.811107 2.648210 2.509019 3.194673 15 H 2.289649 3.329668 2.041296 2.691159 3.421443 16 H 3.811107 4.878877 3.638522 3.490808 4.106064 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.618121 1.070000 0.000000 9 C 2.732978 2.948875 3.940157 0.000000 10 H 2.685975 3.389479 4.232804 1.070000 0.000000 11 C 3.959424 3.552385 4.544975 1.355200 2.105120 12 H 4.435268 3.683288 4.690936 2.105120 3.052261 13 H 4.680050 4.302325 5.205817 2.105120 2.425200 14 C 3.194673 1.355200 2.105120 2.739952 3.392407 15 H 3.421444 2.105120 3.052261 2.101960 2.969888 16 H 4.106065 2.105120 2.425200 3.660315 4.237000 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 2.790824 2.743626 3.465823 0.000000 15 H 1.868478 1.681987 2.676056 1.070000 0.000000 16 H 3.465825 3.346274 3.933435 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144872 -1.143260 -0.472189 2 1 0 0.331533 -2.194494 -0.542648 3 1 0 0.213304 -0.702875 -1.444958 4 6 0 -1.266067 -0.909577 0.098988 5 1 0 -1.991302 -1.358063 -0.547382 6 1 0 -1.334499 -1.349962 1.071757 7 6 0 -1.534719 0.603414 0.200396 8 1 0 -2.471385 0.956298 0.578588 9 6 0 1.188668 -0.497775 0.458101 10 1 0 1.266370 -0.815371 1.476922 11 6 0 2.008796 0.472500 -0.013622 12 1 0 1.931095 0.790095 -1.032443 13 1 0 2.734030 0.920987 0.632748 14 6 0 -0.584806 1.487903 -0.189361 15 1 0 0.351859 1.135019 -0.567555 16 1 0 -0.771468 2.539137 -0.118904 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2408082 3.2083099 2.2451935 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 228.6741100036 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) = -231.645945846 A.U. after 13 cycles Convg = 0.6037D-08 -V/T = 2.0015 ********************************************************************** 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 -- -11.17845 -11.16718 -11.16514 -11.16484 -11.15947 Alpha occ. eigenvalues -- -11.14233 -1.10617 -1.02708 -0.97360 -0.86513 Alpha occ. eigenvalues -- -0.77915 -0.73022 -0.67247 -0.62705 -0.61973 Alpha occ. eigenvalues -- -0.56001 -0.54884 -0.53559 -0.49256 -0.48702 Alpha occ. eigenvalues -- -0.46624 -0.36458 -0.31897 Alpha virt. eigenvalues -- 0.17080 0.19841 0.28651 0.29431 0.31009 Alpha virt. eigenvalues -- 0.32682 0.35928 0.36373 0.36639 0.37813 Alpha virt. eigenvalues -- 0.38689 0.41125 0.43613 0.49719 0.55091 Alpha virt. eigenvalues -- 0.58230 0.59948 0.89008 0.93018 0.94835 Alpha virt. eigenvalues -- 0.96311 0.98324 1.01468 1.02176 1.05027 Alpha virt. eigenvalues -- 1.07468 1.09139 1.11419 1.12641 1.18132 Alpha virt. eigenvalues -- 1.20899 1.24476 1.31056 1.33641 1.34672 Alpha virt. eigenvalues -- 1.36300 1.39227 1.39800 1.42127 1.43072 Alpha virt. eigenvalues -- 1.46423 1.50546 1.62884 1.66865 1.69242 Alpha virt. eigenvalues -- 1.81615 1.84453 2.05370 2.12144 2.27489 Alpha virt. eigenvalues -- 2.59432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.473174 0.393546 0.394302 0.242577 -0.040071 -0.042949 2 H 0.393546 0.473419 -0.020809 -0.042118 -0.001773 -0.000933 3 H 0.394302 -0.020809 0.486381 -0.043790 -0.002188 0.003282 4 C 0.242577 -0.042118 -0.043790 5.449152 0.387893 0.382011 5 H -0.040071 -0.001773 -0.002188 0.387893 0.496385 -0.025327 6 H -0.042949 -0.000933 0.003282 0.382011 -0.025327 0.510296 7 C -0.083267 0.003533 -0.000337 0.274699 -0.045208 -0.047009 8 H 0.002059 -0.000027 -0.000019 -0.032366 -0.000407 -0.000509 9 C 0.279494 -0.040462 -0.048429 -0.098016 0.003889 -0.001559 10 H -0.029699 -0.000408 0.001647 -0.000190 -0.000017 0.001364 11 C -0.087716 0.001291 0.001320 0.001935 -0.000080 0.000157 12 H -0.000646 -0.000065 0.002089 0.000221 -0.000004 0.000003 13 H 0.002626 -0.000059 0.000100 -0.000088 0.000001 0.000002 14 C -0.011192 0.000033 -0.000450 -0.077522 0.001184 0.001248 15 H -0.007658 0.000417 -0.000569 -0.003500 -0.000009 0.000177 16 H 0.000037 0.000000 -0.000002 0.002799 -0.000055 -0.000052 7 8 9 10 11 12 1 C -0.083267 0.002059 0.279494 -0.029699 -0.087716 -0.000646 2 H 0.003533 -0.000027 -0.040462 -0.000408 0.001291 -0.000065 3 H -0.000337 -0.000019 -0.048429 0.001647 0.001320 0.002089 4 C 0.274699 -0.032366 -0.098016 -0.000190 0.001935 0.000221 5 H -0.045208 -0.000407 0.003889 -0.000017 -0.000080 -0.000004 6 H -0.047009 -0.000509 -0.001559 0.001364 0.000157 0.000003 7 C 5.291102 0.403299 0.005054 0.000196 0.001976 0.000328 8 H 0.403299 0.453878 -0.000169 -0.000005 -0.000042 -0.000003 9 C 0.005054 -0.000169 5.332352 0.399281 0.535449 -0.059071 10 H 0.000196 -0.000005 0.399281 0.434837 -0.037010 0.001855 11 C 0.001976 -0.000042 0.535449 -0.037010 5.311316 0.405720 12 H 0.000328 -0.000003 -0.059071 0.001855 0.405720 0.467195 13 H -0.000032 0.000000 -0.048412 -0.001344 0.396205 -0.016687 14 C 0.537481 -0.040999 -0.044855 0.000182 -0.052107 -0.006916 15 H -0.058418 0.002017 -0.021927 0.000574 -0.024938 -0.004001 16 H -0.047862 -0.001870 0.000510 -0.000008 0.000967 0.000124 13 14 15 16 1 C 0.002626 -0.011192 -0.007658 0.000037 2 H -0.000059 0.000033 0.000417 0.000000 3 H 0.000100 -0.000450 -0.000569 -0.000002 4 C -0.000088 -0.077522 -0.003500 0.002799 5 H 0.000001 0.001184 -0.000009 -0.000055 6 H 0.000002 0.001248 0.000177 -0.000052 7 C -0.000032 0.537481 -0.058418 -0.047862 8 H 0.000000 -0.040999 0.002017 -0.001870 9 C -0.048412 -0.044855 -0.021927 0.000510 10 H -0.001344 0.000182 0.000574 -0.000008 11 C 0.396205 -0.052107 -0.024938 0.000967 12 H -0.016687 -0.006916 -0.004001 0.000124 13 H 0.451316 0.001056 0.000179 -0.000030 14 C 0.001056 5.280233 0.413938 0.395817 15 H 0.000179 0.413938 0.493176 -0.020525 16 H -0.000030 0.395817 -0.020525 0.469079 Mulliken atomic charges: 1 1 C -0.484616 2 H 0.234416 3 H 0.227473 4 C -0.443697 5 H 0.225787 6 H 0.219798 7 C -0.235534 8 H 0.215164 9 C -0.193128 10 H 0.228745 11 C -0.454442 12 H 0.209858 13 H 0.215166 14 C -0.397131 15 H 0.231068 16 H 0.201074 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022728 4 C 0.001888 7 C -0.020370 9 C 0.035617 11 C -0.029418 14 C 0.035011 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 609.0366 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0333 Y= -0.4213 Z= 0.1112 Tot= 0.4370 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4593 YY= -38.1231 ZZ= -38.9839 XY= 1.8832 XZ= -0.3579 YZ= -0.6324 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6039 YY= 0.7323 ZZ= -0.1285 XY= 1.8832 XZ= -0.3579 YZ= -0.6324 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.1528 YYY= 0.5180 ZZZ= 0.7876 XYY= -0.9823 XXY= 4.8216 XXZ= 4.2147 XZZ= 3.3510 YZZ= -2.7845 YYZ= 0.0508 XYZ= -2.2266 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -461.8295 YYYY= -274.1300 ZZZZ= -87.0564 XXXY= 13.4116 XXXZ= 2.0713 YYYX= -2.1536 YYYZ= 0.6468 ZZZX= 0.5432 ZZZY= -3.2826 XXYY= -123.8151 XXZZ= -89.3508 YYZZ= -64.8981 XXYZ= 3.9827 YYXZ= -0.9571 ZZXY= 3.7138 N-N= 2.286741100036D+02 E-N=-9.956327523970D+02 KE= 2.312962953802D+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 -0.024701353 -0.016781564 -0.006626058 2 1 -0.000446206 0.003969212 0.010518196 3 1 0.005376679 0.007442426 0.000229823 4 6 0.002161142 0.005775599 -0.026463483 5 1 0.008740374 -0.003668209 0.006912482 6 1 -0.005217806 -0.008605066 0.006310671 7 6 -0.012209437 0.041458869 -0.021193915 8 1 -0.000966621 -0.004666361 0.003150110 9 6 0.002784173 0.054246759 -0.021681133 10 1 0.000926979 -0.003808712 0.003024216 11 6 -0.024720730 -0.023059368 0.056403234 12 1 -0.006086740 0.008684550 -0.002196831 13 1 0.000505444 0.004126056 -0.004322945 14 6 0.031149678 -0.040145649 0.024329627 15 1 0.022950495 -0.026610403 -0.024505145 16 1 -0.000246072 0.001641861 -0.003888847 ------------------------------------------------------------------- Cartesian Forces: Max 0.056403234 RMS 0.019073883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.196348040 RMS 0.041141917 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 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=-2.56123783D-01 EMin= 2.36824108D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.30560704 RMS(Int)= 0.01538320 Iteration 2 RMS(Cart)= 0.04087369 RMS(Int)= 0.00091196 Iteration 3 RMS(Cart)= 0.00083591 RMS(Int)= 0.00086789 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00086789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01109 0.00000 0.00798 0.00798 2.02999 R2 2.02201 0.00818 0.00000 0.00589 0.00589 2.02789 R3 2.91018 0.05186 0.00000 0.04331 0.04331 2.95349 R4 2.91018 0.01272 0.00000 0.01062 0.01062 2.92080 R5 2.02201 0.01125 0.00000 0.00810 0.00810 2.03010 R6 2.02201 0.01145 0.00000 0.00824 0.00824 2.03024 R7 2.91018 0.03187 0.00000 0.02661 0.02661 2.93679 R8 2.02201 0.00298 0.00000 0.00215 0.00215 2.02415 R9 2.56096 -0.05410 0.00000 -0.03075 -0.03075 2.53020 R10 2.02201 0.00228 0.00000 0.00164 0.00164 2.02365 R11 2.56096 -0.04066 0.00000 -0.02311 -0.02311 2.53785 R12 2.02201 0.00081 0.00000 0.00058 0.00058 2.02259 R13 2.02201 0.00195 0.00000 0.00140 0.00140 2.02341 R14 2.02201 -0.03850 0.00000 -0.02770 -0.02770 1.99431 R15 2.02201 0.00342 0.00000 0.00246 0.00246 2.02446 A1 1.91063 0.01017 0.00000 0.00363 0.00328 1.91391 A2 1.91063 -0.04092 0.00000 -0.04714 -0.04577 1.86487 A3 1.91063 -0.04564 0.00000 -0.05308 -0.05172 1.85892 A4 1.91063 -0.00598 0.00000 0.00503 0.00308 1.91371 A5 1.91063 -0.00853 0.00000 0.00339 0.00117 1.91180 A6 1.91063 0.09090 0.00000 0.08817 0.08766 1.99829 A7 1.91063 -0.03756 0.00000 -0.03104 -0.02981 1.88082 A8 1.91063 -0.06611 0.00000 -0.06292 -0.06410 1.84653 A9 1.91063 0.19635 0.00000 0.19018 0.19086 2.10149 A10 1.91063 0.02400 0.00000 0.01067 0.00726 1.91789 A11 1.91063 -0.07728 0.00000 -0.07720 -0.07787 1.83276 A12 1.91063 -0.03941 0.00000 -0.02970 -0.02957 1.88106 A13 2.09440 -0.06360 0.00000 -0.06098 -0.06104 2.03336 A14 2.09440 0.11855 0.00000 0.11257 0.11252 2.20691 A15 2.09440 -0.05496 0.00000 -0.05159 -0.05165 2.04275 A16 2.09440 -0.03046 0.00000 -0.02952 -0.02961 2.06479 A17 2.09440 0.05224 0.00000 0.04961 0.04952 2.14391 A18 2.09440 -0.02178 0.00000 -0.02008 -0.02017 2.07422 A19 2.09440 0.00802 0.00000 0.00871 0.00870 2.10309 A20 2.09440 0.00172 0.00000 0.00187 0.00186 2.09626 A21 2.09440 -0.00974 0.00000 -0.01058 -0.01059 2.08380 A22 2.09440 0.01795 0.00000 0.01951 0.01947 2.11386 A23 2.09440 -0.00646 0.00000 -0.00702 -0.00706 2.08733 A24 2.09440 -0.01149 0.00000 -0.01249 -0.01253 2.08187 D1 -1.04720 0.02353 0.00000 0.03466 0.03435 -1.01285 D2 1.04720 -0.01055 0.00000 -0.00981 -0.00916 1.03804 D3 3.14159 0.02094 0.00000 0.03175 0.03051 -3.11108 D4 1.04720 0.00727 0.00000 0.01332 0.01296 1.06015 D5 3.14159 -0.02681 0.00000 -0.03115 -0.03055 3.11104 D6 -1.04720 0.00468 0.00000 0.01041 0.00912 -1.03808 D7 3.14159 0.04883 0.00000 0.07454 0.07517 -3.06642 D8 -1.04720 0.01474 0.00000 0.03007 0.03167 -1.01553 D9 1.04720 0.04624 0.00000 0.07163 0.07134 1.11853 D10 -1.04720 -0.00675 0.00000 -0.00985 -0.00941 -1.05661 D11 2.09440 -0.02150 0.00000 -0.03470 -0.03421 2.06019 D12 3.14159 0.01396 0.00000 0.01613 0.01639 -3.12521 D13 0.00000 -0.00078 0.00000 -0.00871 -0.00841 -0.00841 D14 1.04720 -0.02916 0.00000 -0.04609 -0.04686 1.00034 D15 -2.09440 -0.04390 0.00000 -0.07094 -0.07165 -2.16605 D16 3.14159 0.01274 0.00000 0.01912 0.01735 -3.12424 D17 0.00000 0.02483 0.00000 0.03950 0.03770 0.03770 D18 1.04720 -0.01418 0.00000 -0.01206 -0.01011 1.03709 D19 -2.09440 -0.00208 0.00000 0.00833 0.01024 -2.08416 D20 -1.04720 0.02788 0.00000 0.04034 0.04021 -1.00699 D21 2.09440 0.03997 0.00000 0.06072 0.06056 2.15495 D22 0.00000 0.00434 0.00000 0.00641 0.00638 0.00638 D23 3.14159 -0.00619 0.00000 -0.01042 -0.01045 3.13114 D24 -3.14159 0.01644 0.00000 0.02679 0.02682 -3.11477 D25 0.00000 0.00590 0.00000 0.00996 0.00999 0.00999 D26 0.00000 0.00187 0.00000 0.00363 0.00367 0.00367 D27 3.14159 0.00728 0.00000 0.01227 0.01231 -3.12928 D28 3.14159 -0.01288 0.00000 -0.02122 -0.02126 3.12034 D29 0.00000 -0.00747 0.00000 -0.01257 -0.01261 -0.01261 Item Value Threshold Converged? Maximum Force 0.196348 0.000450 NO RMS Force 0.041142 0.000300 NO Maximum Displacement 0.981249 0.001800 NO RMS Displacement 0.336877 0.001200 NO Predicted change in Energy=-1.052467D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.522122 -0.660621 0.346393 2 1 0 -2.631226 -0.560976 1.410405 3 1 0 -1.832133 0.076856 -0.016402 4 6 0 -1.950043 -2.090777 0.081631 5 1 0 -1.019842 -2.175117 0.612383 6 1 0 -2.669189 -2.774376 0.493660 7 6 0 -1.630421 -2.554367 -1.366853 8 1 0 -1.256503 -3.551957 -1.477896 9 6 0 -3.919074 -0.406109 -0.264094 10 1 0 -4.722338 -1.055863 0.017594 11 6 0 -4.171504 0.608185 -1.107337 12 1 0 -3.392669 1.285233 -1.391210 13 1 0 -5.159076 0.750586 -1.495812 14 6 0 -1.755946 -1.823724 -2.481809 15 1 0 -2.095203 -0.825110 -2.444124 16 1 0 -1.493736 -2.252697 -3.427807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074223 0.000000 3 H 1.073116 1.755323 0.000000 4 C 1.562920 2.137743 2.173050 0.000000 5 H 2.149719 2.416372 2.475191 1.074284 0.000000 6 H 2.123976 2.396039 3.015021 1.074358 1.758849 7 C 2.704924 3.562075 2.964412 1.554084 2.105709 8 H 3.645496 4.379283 3.954187 2.246813 2.514153 9 C 1.545622 2.118132 2.156370 2.614329 3.507584 10 H 2.259486 2.560778 3.104431 2.959859 3.913436 11 C 2.538437 3.174652 2.635357 3.692280 4.542816 12 H 2.750175 3.440542 2.405316 3.955739 4.649593 13 H 3.512656 4.068945 3.702852 4.567227 5.489761 14 C 3.152548 4.184493 3.113879 2.584611 3.199898 15 H 2.827773 3.900574 2.603187 2.828855 3.510150 16 H 4.223372 5.250153 4.144757 3.542681 4.068627 6 7 8 9 10 6 H 0.000000 7 C 2.142183 0.000000 8 H 2.547027 1.071135 0.000000 9 C 2.783001 3.327014 4.296389 0.000000 10 H 2.719439 3.704342 4.525371 1.070869 0.000000 11 C 4.032600 4.065241 5.093263 1.342972 2.082773 12 H 4.533937 4.224765 5.288584 2.099555 3.038664 13 H 4.752146 4.836398 5.808809 2.095871 2.396747 14 C 3.254408 1.338927 2.060115 3.406907 3.954252 15 H 3.572069 2.089705 3.012093 2.873082 3.607650 16 H 4.126953 2.087396 2.355102 4.393317 4.871044 11 12 13 14 15 11 C 0.000000 12 H 1.070309 0.000000 13 H 1.070742 1.848508 0.000000 14 C 3.693004 3.678842 4.379561 0.000000 15 H 2.855234 2.691764 3.573434 1.055341 0.000000 16 H 4.554083 4.502291 5.117327 1.071300 1.835048 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524555 -1.027682 0.466363 2 1 0 -0.912346 -2.029029 0.495962 3 1 0 -0.517870 -0.613715 1.456396 4 6 0 0.939285 -1.124534 -0.072628 5 1 0 1.488658 -1.772060 0.585388 6 1 0 0.863435 -1.572088 -1.046377 7 6 0 1.815116 0.152479 -0.204285 8 1 0 2.802776 0.016420 -0.595881 9 6 0 -1.484320 -0.211300 -0.428802 10 1 0 -1.609755 -0.515029 -1.448005 11 6 0 -2.184857 0.840973 0.024565 12 1 0 -2.094565 1.155255 1.043699 13 1 0 -2.846312 1.368753 -0.631496 14 6 0 1.464122 1.397022 0.143047 15 1 0 0.515348 1.600339 0.558060 16 1 0 2.161889 2.199401 0.012692 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2955553 2.4201134 1.8259368 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 218.2601284873 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) = -231.681680988 A.U. after 13 cycles Convg = 0.6471D-08 -V/T = 2.0026 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 -0.016632040 -0.010383716 -0.021291422 2 1 0.004421448 0.001650509 0.008722140 3 1 0.003456885 0.006724352 -0.000635015 4 6 -0.002969167 0.001313105 -0.021047403 5 1 0.003720434 -0.002959864 0.010481394 6 1 -0.000035220 -0.010491967 0.005223002 7 6 -0.012282740 0.033231039 -0.014503348 8 1 -0.000432756 -0.004755904 0.006866034 9 6 0.013611537 0.026017275 -0.020707394 10 1 0.000679540 -0.005118284 0.002586548 11 6 0.004441973 -0.030118484 0.026306844 12 1 -0.000859658 0.003354732 -0.003366960 13 1 0.000019719 0.004025693 -0.002494750 14 6 0.008718933 -0.025625640 0.030717620 15 1 -0.005545053 0.010322373 -0.003950733 16 1 -0.000313835 0.002814779 -0.002906558 ------------------------------------------------------------------- Cartesian Forces: Max 0.033231039 RMS 0.012980061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030687591 RMS 0.007625108 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= -3.57D-02 DEPred=-1.05D-01 R= 3.40D-01 Trust test= 3.40D-01 RLast= 3.50D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00260 0.01221 0.01243 Eigenvalues --- 0.02681 0.02682 0.02682 0.02693 0.03310 Eigenvalues --- 0.04166 0.05345 0.05427 0.09427 0.10322 Eigenvalues --- 0.12922 0.13573 0.15957 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16025 0.21973 0.22016 Eigenvalues --- 0.22131 0.27985 0.28462 0.28519 0.36866 Eigenvalues --- 0.37079 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.52520 Eigenvalues --- 0.53880 1.06341 RFO step: Lambda=-8.95140628D-03 EMin= 2.36819602D-03 Quartic linear search produced a step of -0.13634. Iteration 1 RMS(Cart)= 0.06091701 RMS(Int)= 0.00183261 Iteration 2 RMS(Cart)= 0.00204564 RMS(Int)= 0.00015321 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00015318 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 0.00834 -0.00109 0.02196 0.02087 2.05086 R2 2.02789 0.00706 -0.00080 0.01824 0.01744 2.04534 R3 2.95349 -0.00871 -0.00591 -0.00983 -0.01574 2.93775 R4 2.92080 -0.01739 -0.00145 -0.04719 -0.04864 2.87217 R5 2.03010 0.00863 -0.00110 0.02265 0.02155 2.05165 R6 2.03024 0.00870 -0.00112 0.02287 0.02174 2.05199 R7 2.93679 -0.02192 -0.00363 -0.05466 -0.05829 2.87851 R8 2.02415 0.00357 -0.00029 0.00890 0.00861 2.03276 R9 2.53020 -0.02695 0.00419 -0.05491 -0.05071 2.47949 R10 2.02365 0.00328 -0.00022 0.00805 0.00783 2.03147 R11 2.53785 -0.03069 0.00315 -0.05769 -0.05454 2.48331 R12 2.02259 0.00239 -0.00008 0.00564 0.00556 2.02815 R13 2.02341 0.00142 -0.00019 0.00376 0.00357 2.02698 R14 1.99431 0.01141 0.00378 0.01520 0.01897 2.01328 R15 2.02446 0.00136 -0.00034 0.00403 0.00369 2.02816 A1 1.91391 -0.00243 -0.00045 -0.01511 -0.01543 1.89848 A2 1.86487 -0.00146 0.00624 -0.02127 -0.01524 1.84963 A3 1.85892 0.00450 0.00705 0.01870 0.02560 1.88452 A4 1.91371 0.00433 -0.00042 0.01432 0.01417 1.92788 A5 1.91180 0.00024 -0.00016 -0.00981 -0.00966 1.90214 A6 1.99829 -0.00528 -0.01195 0.01164 -0.00025 1.99804 A7 1.88082 0.00255 0.00406 -0.00907 -0.00503 1.87579 A8 1.84653 0.01017 0.00874 0.02971 0.03874 1.88527 A9 2.10149 -0.01857 -0.02602 -0.00295 -0.02894 2.07256 A10 1.91789 -0.00615 -0.00099 -0.03085 -0.03132 1.88657 A11 1.83276 0.00887 0.01062 0.01450 0.02516 1.85793 A12 1.88106 0.00285 0.00403 -0.00636 -0.00208 1.87898 A13 2.03336 -0.00824 0.00832 -0.06147 -0.05319 1.98017 A14 2.20691 0.00136 -0.01534 0.04316 0.02778 2.23470 A15 2.04275 0.00687 0.00704 0.01856 0.02557 2.06831 A16 2.06479 -0.00754 0.00404 -0.04438 -0.04034 2.02445 A17 2.14391 0.00580 -0.00675 0.03862 0.03187 2.17579 A18 2.07422 0.00173 0.00275 0.00584 0.00859 2.08282 A19 2.10309 0.00260 -0.00119 0.01585 0.01466 2.11775 A20 2.09626 0.00325 -0.00025 0.01718 0.01692 2.11318 A21 2.08380 -0.00585 0.00144 -0.03300 -0.03155 2.05225 A22 2.11386 0.00295 -0.00265 0.02101 0.01800 2.13186 A23 2.08733 0.00240 0.00096 0.01036 0.01096 2.09830 A24 2.08187 -0.00532 0.00171 -0.03067 -0.02932 2.05255 D1 -1.01285 0.00199 -0.00468 0.00918 0.00460 -1.00825 D2 1.03804 0.00129 0.00125 -0.01581 -0.01458 1.02346 D3 -3.11108 0.00094 -0.00416 -0.00060 -0.00472 -3.11581 D4 1.06015 0.00059 -0.00177 -0.01328 -0.01495 1.04520 D5 3.11104 -0.00010 0.00416 -0.03827 -0.03414 3.07691 D6 -1.03808 -0.00045 -0.00124 -0.02306 -0.02427 -1.06235 D7 -3.06642 0.00045 -0.01025 -0.00651 -0.01677 -3.08319 D8 -1.01553 -0.00025 -0.00432 -0.03150 -0.03595 -1.05148 D9 1.11853 -0.00060 -0.00973 -0.01629 -0.02609 1.09245 D10 -1.05661 -0.00011 0.00128 -0.01752 -0.01630 -1.07291 D11 2.06019 -0.00046 0.00466 -0.01345 -0.00893 2.05125 D12 -3.12521 0.00011 -0.00223 -0.00496 -0.00717 -3.13238 D13 -0.00841 -0.00024 0.00115 -0.00088 0.00020 -0.00821 D14 1.00034 -0.00195 0.00639 -0.02464 -0.01809 0.98225 D15 -2.16605 -0.00229 0.00977 -0.02057 -0.01072 -2.17677 D16 -3.12424 -0.00142 -0.00237 -0.05001 -0.05240 3.10654 D17 0.03770 -0.00143 -0.00514 -0.06490 -0.06978 -0.03208 D18 1.03709 0.00014 0.00138 -0.04822 -0.04716 0.98993 D19 -2.08416 0.00012 -0.00140 -0.06311 -0.06454 -2.14870 D20 -1.00699 0.00145 -0.00548 -0.01704 -0.02261 -1.02959 D21 2.15495 0.00144 -0.00826 -0.03193 -0.03998 2.11497 D22 0.00638 -0.00213 -0.00087 -0.04741 -0.04806 -0.04169 D23 3.13114 -0.00031 0.00142 0.00141 0.00304 3.13418 D24 -3.11477 -0.00198 -0.00366 -0.06155 -0.06541 3.10301 D25 0.00999 -0.00017 -0.00136 -0.01273 -0.01430 -0.00431 D26 0.00367 0.00064 -0.00050 0.01071 0.01015 0.01381 D27 -3.12928 0.00060 -0.00168 0.00703 0.00529 -3.12399 D28 3.12034 0.00017 0.00290 0.01414 0.01710 3.13744 D29 -0.01261 0.00012 0.00172 0.01046 0.01224 -0.00037 Item Value Threshold Converged? Maximum Force 0.030688 0.000450 NO RMS Force 0.007625 0.000300 NO Maximum Displacement 0.310574 0.001800 NO RMS Displacement 0.060664 0.001200 NO Predicted change in Energy=-4.553206D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.521293 -0.671034 0.340736 2 1 0 -2.641726 -0.590098 1.416258 3 1 0 -1.818357 0.083120 0.011183 4 6 0 -1.953289 -2.094406 0.079698 5 1 0 -1.024771 -2.181880 0.635505 6 1 0 -2.657129 -2.816123 0.483229 7 6 0 -1.639100 -2.506515 -1.352682 8 1 0 -1.219223 -3.493702 -1.431882 9 6 0 -3.871523 -0.403793 -0.303863 10 1 0 -4.660658 -1.086238 -0.044667 11 6 0 -4.125775 0.594544 -1.119686 12 1 0 -3.363131 1.296943 -1.396945 13 1 0 -5.106303 0.738216 -1.530125 14 6 0 -1.816731 -1.811591 -2.451367 15 1 0 -2.259552 -0.842626 -2.443880 16 1 0 -1.542463 -2.225652 -3.402791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085266 0.000000 3 H 1.082345 1.762213 0.000000 4 C 1.554592 2.126800 2.182778 0.000000 5 H 2.146887 2.399560 2.479876 1.085688 0.000000 6 H 2.154104 2.413705 3.054828 1.085865 1.757852 7 C 2.648569 3.513536 2.932314 1.523240 2.106104 8 H 3.578410 4.308867 3.903211 2.186723 2.456172 9 C 1.519884 2.122717 2.133502 2.585520 3.485399 10 H 2.213100 2.540973 3.073953 2.891663 3.857815 11 C 2.511749 3.168089 2.620038 3.659053 4.517240 12 H 2.757019 3.463445 2.417129 3.958456 4.658432 13 H 3.488321 4.064447 3.689901 4.533958 5.465878 14 C 3.097276 4.138983 3.107102 2.550475 3.208285 15 H 2.802149 3.887222 2.660637 2.833584 3.577834 16 H 4.170004 5.206404 4.130588 3.509093 4.071579 6 7 8 9 10 6 H 0.000000 7 C 2.121982 0.000000 8 H 2.488842 1.075690 0.000000 9 C 2.813113 3.241168 4.225477 0.000000 10 H 2.699131 3.585791 4.423090 1.075010 0.000000 11 C 4.044615 3.981759 5.025860 1.314111 2.065622 12 H 4.577205 4.176186 5.248603 2.084657 3.031795 13 H 4.762917 4.751974 5.747014 2.081486 2.394539 14 C 3.213597 1.312091 2.055691 3.288744 3.795558 15 H 3.552566 2.084274 3.022355 2.714903 3.403069 16 H 4.085619 2.071514 2.365780 4.283345 4.722118 11 12 13 14 15 11 C 0.000000 12 H 1.073249 0.000000 13 H 1.072630 1.835364 0.000000 14 C 3.590897 3.628517 4.262802 0.000000 15 H 2.702173 2.625208 3.382012 1.065382 0.000000 16 H 4.454164 4.443751 4.999234 1.073255 1.829340 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491538 -1.044558 0.439357 2 1 0 -0.848868 -2.069295 0.433797 3 1 0 -0.516550 -0.672415 1.455405 4 6 0 0.971435 -1.098714 -0.083650 5 1 0 1.527173 -1.763371 0.570647 6 1 0 0.957061 -1.537559 -1.076782 7 6 0 1.769808 0.196157 -0.162191 8 1 0 2.780565 0.055991 -0.502530 9 6 0 -1.435361 -0.214059 -0.414762 10 1 0 -1.504539 -0.495203 -1.450048 11 6 0 -2.163433 0.784926 0.031141 12 1 0 -2.122406 1.090194 1.059241 13 1 0 -2.823812 1.322935 -0.620765 14 6 0 1.371019 1.410990 0.132308 15 1 0 0.373257 1.620806 0.441319 16 1 0 2.046538 2.239466 0.036503 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3794109 2.5334886 1.8884278 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 220.9552453993 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) = -231.687052650 A.U. after 12 cycles Convg = 0.2140D-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 -0.004172489 -0.003143525 -0.008002231 2 1 0.001672768 0.003055000 0.000978988 3 1 0.002255485 -0.000140205 0.001140618 4 6 -0.001667928 0.002248479 -0.006904031 5 1 -0.001432181 -0.002016014 0.003729127 6 1 0.001541928 -0.001702943 0.002485421 7 6 -0.001931838 0.001525575 0.007101093 8 1 0.000908876 -0.001137249 0.001147827 9 6 0.004679459 -0.004779364 0.003154973 10 1 0.000020371 -0.001900122 0.000703418 11 6 -0.001633204 0.000559237 0.001748844 12 1 -0.000712636 0.001971952 -0.001316805 13 1 0.000423808 0.001948104 -0.001305934 14 6 0.000341517 -0.001121207 -0.001476737 15 1 -0.000020970 0.002933995 -0.001898798 16 1 -0.000272965 0.001698288 -0.001285772 ------------------------------------------------------------------- Cartesian Forces: Max 0.008002231 RMS 0.002718591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005756302 RMS 0.001882255 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.37D-03 DEPred=-4.55D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 2.40D-01 DXNew= 5.0454D-01 7.2110D-01 Trust test= 1.18D+00 RLast= 2.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00238 0.00258 0.01258 0.01280 Eigenvalues --- 0.02681 0.02681 0.02682 0.02764 0.03397 Eigenvalues --- 0.04117 0.05323 0.05370 0.09425 0.10168 Eigenvalues --- 0.13052 0.13635 0.15045 0.15999 0.16000 Eigenvalues --- 0.16000 0.16021 0.16170 0.21434 0.22004 Eigenvalues --- 0.22096 0.27406 0.28455 0.28571 0.36729 Eigenvalues --- 0.36910 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37345 0.53857 Eigenvalues --- 0.59366 0.96386 RFO step: Lambda=-4.38736607D-03 EMin= 2.35817066D-03 Quartic linear search produced a step of 0.06807. Iteration 1 RMS(Cart)= 0.14355538 RMS(Int)= 0.00793502 Iteration 2 RMS(Cart)= 0.01639112 RMS(Int)= 0.00025435 Iteration 3 RMS(Cart)= 0.00012608 RMS(Int)= 0.00024835 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05086 0.00101 0.00142 -0.00106 0.00036 2.05121 R2 2.04534 0.00102 0.00119 -0.00008 0.00110 2.04644 R3 2.93775 -0.00364 -0.00107 -0.02992 -0.03099 2.90676 R4 2.87217 -0.00412 -0.00331 -0.01756 -0.02087 2.85129 R5 2.05165 0.00085 0.00147 -0.00161 -0.00014 2.05151 R6 2.05199 0.00106 0.00148 -0.00107 0.00041 2.05239 R7 2.87851 -0.00463 -0.00397 -0.02534 -0.02931 2.84920 R8 2.03276 0.00131 0.00059 0.00259 0.00317 2.03593 R9 2.47949 0.00576 -0.00345 0.02555 0.02210 2.50159 R10 2.03147 0.00136 0.00053 0.00295 0.00348 2.03496 R11 2.48331 0.00432 -0.00371 0.01982 0.01610 2.49942 R12 2.02815 0.00112 0.00038 0.00278 0.00316 2.03130 R13 2.02698 0.00037 0.00024 0.00038 0.00062 2.02760 R14 2.01328 0.00266 0.00129 0.01779 0.01908 2.03236 R15 2.02816 0.00041 0.00025 0.00008 0.00033 2.02849 A1 1.89848 -0.00156 -0.00105 -0.02519 -0.02633 1.87216 A2 1.84963 0.00109 -0.00104 0.01499 0.01396 1.86359 A3 1.88452 -0.00062 0.00174 0.00413 0.00590 1.89042 A4 1.92788 -0.00034 0.00096 0.00440 0.00563 1.93351 A5 1.90214 0.00287 -0.00066 0.03653 0.03594 1.93808 A6 1.99804 -0.00158 -0.00002 -0.03641 -0.03627 1.96177 A7 1.87579 0.00105 -0.00034 0.01376 0.01397 1.88976 A8 1.88527 0.00144 0.00264 0.03503 0.03831 1.92358 A9 2.07256 -0.00405 -0.00197 -0.08602 -0.08724 1.98532 A10 1.88657 -0.00262 -0.00213 -0.03807 -0.04090 1.84567 A11 1.85793 0.00185 0.00171 0.04114 0.04264 1.90057 A12 1.87898 0.00221 -0.00014 0.03404 0.03443 1.91341 A13 1.98017 -0.00147 -0.00362 0.01688 0.01306 1.99323 A14 2.23470 0.00048 0.00189 -0.04280 -0.04111 2.19358 A15 2.06831 0.00098 0.00174 0.02583 0.02736 2.09568 A16 2.02445 -0.00217 -0.00275 0.00017 -0.00281 2.02164 A17 2.17579 0.00154 0.00217 -0.01343 -0.01150 2.16429 A18 2.08282 0.00063 0.00058 0.01265 0.01299 2.09581 A19 2.11775 0.00137 0.00100 0.00496 0.00596 2.12371 A20 2.11318 0.00170 0.00115 0.00971 0.01086 2.12403 A21 2.05225 -0.00307 -0.00215 -0.01469 -0.01684 2.03541 A22 2.13186 0.00134 0.00122 0.00074 0.00177 2.13363 A23 2.09830 0.00146 0.00075 0.01215 0.01270 2.11100 A24 2.05255 -0.00277 -0.00200 -0.01180 -0.01399 2.03855 D1 -1.00825 0.00182 0.00031 0.15779 0.15815 -0.85010 D2 1.02346 0.00004 -0.00099 0.13836 0.13753 1.16098 D3 -3.11581 0.00129 -0.00032 0.15113 0.15052 -2.96528 D4 1.04520 0.00041 -0.00102 0.13874 0.13778 1.18298 D5 3.07691 -0.00137 -0.00232 0.11931 0.11715 -3.08912 D6 -1.06235 -0.00012 -0.00165 0.13208 0.13015 -0.93221 D7 -3.08319 0.00277 -0.00114 0.16355 0.16253 -2.92066 D8 -1.05148 0.00099 -0.00245 0.14412 0.14190 -0.90958 D9 1.09245 0.00224 -0.00178 0.15689 0.15490 1.24734 D10 -1.07291 -0.00090 -0.00111 -0.14616 -0.14732 -1.22023 D11 2.05125 -0.00164 -0.00061 -0.18745 -0.18797 1.86329 D12 -3.13238 -0.00027 -0.00049 -0.13856 -0.13928 3.01153 D13 -0.00821 -0.00100 0.00001 -0.17986 -0.17992 -0.18814 D14 0.98225 -0.00093 -0.00123 -0.14659 -0.14776 0.83450 D15 -2.17677 -0.00166 -0.00073 -0.18789 -0.18841 -2.36517 D16 3.10654 -0.00011 -0.00357 0.05700 0.05331 -3.12334 D17 -0.03208 0.00056 -0.00475 0.09553 0.09052 0.05844 D18 0.98993 -0.00027 -0.00321 0.06335 0.06078 1.05071 D19 -2.14870 0.00040 -0.00439 0.10188 0.09799 -2.05071 D20 -1.02959 0.00077 -0.00154 0.07054 0.06870 -0.96090 D21 2.11497 0.00144 -0.00272 0.10907 0.10591 2.22087 D22 -0.04169 0.00052 -0.00327 0.00889 0.00552 -0.03616 D23 3.13418 -0.00064 0.00021 -0.02950 -0.02938 3.10480 D24 3.10301 0.00122 -0.00445 0.04913 0.04477 -3.13541 D25 -0.00431 0.00006 -0.00097 0.01074 0.00986 0.00555 D26 0.01381 0.00015 0.00069 0.01498 0.01577 0.02958 D27 -3.12399 0.00039 0.00036 0.02053 0.02100 -3.10300 D28 3.13744 -0.00063 0.00116 -0.02773 -0.02667 3.11076 D29 -0.00037 -0.00040 0.00083 -0.02218 -0.02144 -0.02182 Item Value Threshold Converged? Maximum Force 0.005756 0.000450 NO RMS Force 0.001882 0.000300 NO Maximum Displacement 0.466370 0.001800 NO RMS Displacement 0.143897 0.001200 NO Predicted change in Energy=-3.122330D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.470407 -0.668370 0.226094 2 1 0 -2.487538 -0.441268 1.287388 3 1 0 -1.760389 0.006493 -0.235609 4 6 0 -2.003066 -2.127686 0.091842 5 1 0 -1.112925 -2.257367 0.699611 6 1 0 -2.746390 -2.799793 0.510545 7 6 0 -1.690718 -2.537364 -1.325146 8 1 0 -1.379657 -3.563518 -1.429889 9 6 0 -3.858173 -0.455872 -0.326664 10 1 0 -4.602129 -1.168753 -0.013706 11 6 0 -4.199970 0.564802 -1.095272 12 1 0 -3.484238 1.306762 -1.399693 13 1 0 -5.207265 0.698623 -1.439785 14 6 0 -1.729667 -1.744562 -2.384557 15 1 0 -2.029185 -0.713701 -2.319177 16 1 0 -1.459306 -2.109261 -3.357260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085455 0.000000 3 H 1.082930 1.746068 0.000000 4 C 1.538192 2.123217 2.172749 0.000000 5 H 2.142869 2.352288 2.533557 1.085611 0.000000 6 H 2.167958 2.496624 3.066625 1.086080 1.731525 7 C 2.550961 3.442945 2.768240 1.507730 2.124120 8 H 3.509116 4.284791 3.783681 2.183097 2.512359 9 C 1.508838 2.117549 2.150063 2.532100 3.440205 10 H 2.202754 2.587195 3.083169 2.772332 3.724036 11 C 2.501621 3.101881 2.646183 3.672209 4.551493 12 H 2.751760 3.356996 2.453048 4.026659 4.767937 13 H 3.483420 4.016683 3.716186 4.538810 5.484389 14 C 2.919313 3.969398 2.772204 2.520731 3.186760 15 H 2.583629 3.645767 2.220853 2.795183 3.512196 16 H 3.992357 5.041052 3.783090 3.491749 4.074324 6 7 8 9 10 6 H 0.000000 7 C 2.133793 0.000000 8 H 2.493295 1.077368 0.000000 9 C 2.725976 3.166613 4.125241 0.000000 10 H 2.525648 3.474087 4.257323 1.076853 0.000000 11 C 4.001505 3.996576 5.010904 1.322634 2.082482 12 H 4.588815 4.242591 5.305639 2.097165 3.049396 13 H 4.700916 4.780257 5.728571 2.095698 2.426311 14 C 3.244820 1.323784 2.083867 3.228961 3.768757 15 H 3.587965 2.104378 3.055189 2.716944 3.484582 16 H 4.134408 2.089572 2.415775 4.203899 4.684148 11 12 13 14 15 11 C 0.000000 12 H 1.074919 0.000000 13 H 1.072959 1.827639 0.000000 14 C 3.619090 3.655004 4.353784 0.000000 15 H 2.800861 2.654224 3.587225 1.075481 0.000000 16 H 4.447295 4.427373 5.060446 1.073429 1.830291 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405502 -0.924756 0.536099 2 1 0 -0.765516 -1.924062 0.759679 3 1 0 -0.344317 -0.387703 1.474484 4 6 0 0.989087 -1.085605 -0.092616 5 1 0 1.569840 -1.755361 0.534045 6 1 0 0.911199 -1.578094 -1.057479 7 6 0 1.739536 0.213078 -0.245915 8 1 0 2.710292 0.111098 -0.701935 9 6 0 -1.386698 -0.266206 -0.402069 10 1 0 -1.417079 -0.662311 -1.402964 11 6 0 -2.222854 0.693755 -0.043353 12 1 0 -2.233846 1.088363 0.956454 13 1 0 -2.930009 1.112369 -0.733233 14 6 0 1.320590 1.400017 0.164042 15 1 0 0.360891 1.540853 0.628588 16 1 0 1.933600 2.273145 0.045238 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6067525 2.5335305 1.9477917 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 222.5797876309 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) = -231.687769450 A.U. after 13 cycles Convg = 0.3284D-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 -0.004528842 -0.003596860 0.007149304 2 1 -0.000634241 0.002491686 0.001563656 3 1 -0.000134992 -0.000519133 -0.000043456 4 6 0.002982189 0.003031278 -0.001886168 5 1 0.002271836 -0.001261341 -0.000661158 6 1 -0.002198657 0.000884270 -0.000517705 7 6 0.002591164 0.003543461 -0.007297258 8 1 -0.000944651 0.000538676 -0.002715438 9 6 -0.001492857 0.013029037 -0.003602032 10 1 0.000802531 -0.000575937 -0.001486520 11 6 -0.000808972 -0.007103577 0.005805708 12 1 -0.000279727 -0.000209345 -0.000611135 13 1 -0.000018724 0.000433641 -0.000386330 14 6 0.002023118 -0.005527192 0.007131449 15 1 0.000918575 -0.005456998 -0.002183355 16 1 -0.000547750 0.000298334 -0.000259561 ------------------------------------------------------------------- Cartesian Forces: Max 0.013029037 RMS 0.003549768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018984618 RMS 0.004069467 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.17D-04 DEPred=-3.12D-03 R= 2.30D-01 Trust test= 2.30D-01 RLast= 6.50D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00580 0.01274 0.01507 Eigenvalues --- 0.02677 0.02681 0.02686 0.02852 0.03774 Eigenvalues --- 0.04653 0.05134 0.05629 0.09178 0.09480 Eigenvalues --- 0.12224 0.13099 0.14518 0.15989 0.16000 Eigenvalues --- 0.16005 0.16022 0.16449 0.21086 0.22001 Eigenvalues --- 0.22179 0.27491 0.28456 0.28723 0.36648 Eigenvalues --- 0.36881 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37280 0.37341 0.53829 Eigenvalues --- 0.58704 1.12522 RFO step: Lambda=-1.02161188D-03 EMin= 2.31972696D-03 Quartic linear search produced a step of -0.39264. Iteration 1 RMS(Cart)= 0.08306371 RMS(Int)= 0.00325280 Iteration 2 RMS(Cart)= 0.00514441 RMS(Int)= 0.00012397 Iteration 3 RMS(Cart)= 0.00001028 RMS(Int)= 0.00012373 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05121 0.00206 -0.00014 0.00383 0.00369 2.05490 R2 2.04644 -0.00039 -0.00043 0.00023 -0.00020 2.04624 R3 2.90676 0.00664 0.01217 -0.00107 0.01110 2.91786 R4 2.85129 0.00254 0.00820 -0.00530 0.00290 2.85419 R5 2.05151 0.00164 0.00006 0.00289 0.00294 2.05445 R6 2.05239 0.00076 -0.00016 0.00180 0.00164 2.05403 R7 2.84920 0.00764 0.01151 0.00155 0.01306 2.86226 R8 2.03593 -0.00052 -0.00125 0.00102 -0.00023 2.03570 R9 2.50159 -0.01022 -0.00868 -0.00121 -0.00988 2.49171 R10 2.03496 -0.00061 -0.00137 0.00103 -0.00033 2.03462 R11 2.49942 -0.00782 -0.00632 -0.00110 -0.00743 2.49199 R12 2.03130 -0.00016 -0.00124 0.00151 0.00027 2.03157 R13 2.02760 0.00020 -0.00024 0.00073 0.00048 2.02808 R14 2.03236 -0.00562 -0.00749 -0.00064 -0.00813 2.02423 R15 2.02849 0.00000 -0.00013 0.00033 0.00020 2.02868 A1 1.87216 0.00037 0.01034 -0.01360 -0.00313 1.86903 A2 1.86359 0.00006 -0.00548 0.02409 0.01850 1.88208 A3 1.89042 -0.00287 -0.00232 0.00476 0.00216 1.89258 A4 1.93351 -0.00197 -0.00221 -0.01438 -0.01664 1.91687 A5 1.93808 -0.00140 -0.01411 0.00323 -0.01091 1.92717 A6 1.96177 0.00561 0.01424 -0.00331 0.01073 1.97250 A7 1.88976 -0.00303 -0.00549 0.00744 0.00160 1.89137 A8 1.92358 -0.00754 -0.01504 -0.00771 -0.02282 1.90076 A9 1.98532 0.01898 0.03425 0.00725 0.04123 2.02655 A10 1.84567 0.00318 0.01606 -0.01194 0.00427 1.84994 A11 1.90057 -0.00747 -0.01674 0.00530 -0.01171 1.88886 A12 1.91341 -0.00521 -0.01352 -0.00146 -0.01497 1.89844 A13 1.99323 -0.00235 -0.00513 0.00318 -0.00214 1.99109 A14 2.19358 0.01010 0.01614 0.00719 0.02314 2.21672 A15 2.09568 -0.00773 -0.01074 -0.00937 -0.02031 2.07537 A16 2.02164 -0.00263 0.00110 -0.00818 -0.00735 2.01429 A17 2.16429 0.00520 0.00452 0.00915 0.01339 2.17768 A18 2.09581 -0.00255 -0.00510 0.00076 -0.00461 2.09119 A19 2.12371 0.00019 -0.00234 0.00386 0.00149 2.12520 A20 2.12403 0.00046 -0.00426 0.00773 0.00343 2.12746 A21 2.03541 -0.00064 0.00661 -0.01148 -0.00491 2.03050 A22 2.13363 0.00200 -0.00070 0.00783 0.00708 2.14071 A23 2.11100 -0.00052 -0.00499 0.00524 0.00019 2.11119 A24 2.03855 -0.00148 0.00549 -0.01306 -0.00763 2.03092 D1 -0.85010 0.00123 -0.06210 0.05165 -0.01029 -0.86039 D2 1.16098 -0.00074 -0.05400 0.03742 -0.01648 1.14450 D3 -2.96528 0.00052 -0.05910 0.03486 -0.02418 -2.98946 D4 1.18298 0.00067 -0.05410 0.04171 -0.01236 1.17062 D5 -3.08912 -0.00130 -0.04600 0.02748 -0.01855 -3.10767 D6 -0.93221 -0.00005 -0.05110 0.02492 -0.02625 -0.95845 D7 -2.92066 0.00152 -0.06382 0.03244 -0.03141 -2.95207 D8 -0.90958 -0.00045 -0.05572 0.01821 -0.03759 -0.94717 D9 1.24734 0.00080 -0.06082 0.01566 -0.04529 1.20205 D10 -1.22023 -0.00197 0.05784 -0.13812 -0.08025 -1.30048 D11 1.86329 -0.00150 0.07380 -0.10359 -0.02984 1.83345 D12 3.01153 0.00013 0.05469 -0.12632 -0.07154 2.93999 D13 -0.18814 0.00059 0.07065 -0.09180 -0.02113 -0.20927 D14 0.83450 -0.00042 0.05802 -0.10735 -0.04933 0.78516 D15 -2.36517 0.00004 0.07398 -0.07282 0.00107 -2.36410 D16 -3.12334 0.00158 -0.02093 -0.04370 -0.06449 3.09536 D17 0.05844 0.00116 -0.03554 -0.07265 -0.10819 -0.04976 D18 1.05071 -0.00175 -0.02386 -0.06179 -0.08574 0.96497 D19 -2.05071 -0.00217 -0.03847 -0.09075 -0.12944 -2.18015 D20 -0.96090 0.00146 -0.02697 -0.04967 -0.07649 -1.03739 D21 2.22087 0.00103 -0.04158 -0.07863 -0.12020 2.10068 D22 -0.03616 -0.00051 -0.00217 0.00110 -0.00117 -0.03733 D23 3.10480 0.00072 0.01154 0.01823 0.02967 3.13446 D24 -3.13541 -0.00110 -0.01758 -0.02971 -0.04719 3.10058 D25 0.00555 0.00013 -0.00387 -0.01258 -0.01636 -0.01081 D26 0.02958 0.00023 -0.00619 -0.00405 -0.01029 0.01929 D27 -3.10300 -0.00031 -0.00824 -0.01926 -0.02756 -3.13056 D28 3.11076 0.00073 0.01047 0.03161 0.04214 -3.13029 D29 -0.02182 0.00018 0.00842 0.01639 0.02487 0.00305 Item Value Threshold Converged? Maximum Force 0.018985 0.000450 NO RMS Force 0.004069 0.000300 NO Maximum Displacement 0.297725 0.001800 NO RMS Displacement 0.084447 0.001200 NO Predicted change in Energy=-1.260759D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485883 -0.662771 0.268088 2 1 0 -2.542158 -0.459174 1.334784 3 1 0 -1.765591 0.029061 -0.150305 4 6 0 -1.984972 -2.112315 0.089077 5 1 0 -1.101330 -2.248263 0.707647 6 1 0 -2.733859 -2.794837 0.482508 7 6 0 -1.641248 -2.528910 -1.325998 8 1 0 -1.253055 -3.530488 -1.407317 9 6 0 -3.851034 -0.430985 -0.335119 10 1 0 -4.583624 -1.191874 -0.126336 11 6 0 -4.182250 0.614991 -1.066700 12 1 0 -3.473230 1.387811 -1.302906 13 1 0 -5.171170 0.738131 -1.465026 14 6 0 -1.773385 -1.805663 -2.420547 15 1 0 -2.186735 -0.817472 -2.413922 16 1 0 -1.491502 -2.198077 -3.379207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087409 0.000000 3 H 1.082823 1.745543 0.000000 4 C 1.544065 2.143623 2.165854 0.000000 5 H 2.150346 2.381203 2.522604 1.087168 0.000000 6 H 2.157121 2.493680 3.051621 1.086948 1.736255 7 C 2.595572 3.489299 2.817966 1.514640 2.122732 8 H 3.542689 4.314379 3.809614 2.187718 2.477941 9 C 1.510371 2.121916 2.143565 2.547352 3.456983 10 H 2.199098 2.615206 3.071248 2.765250 3.733344 11 C 2.508385 3.100138 2.650158 3.688096 4.564932 12 H 2.765459 3.351963 2.467939 4.050113 4.784273 13 H 3.489552 4.022956 3.718768 4.548861 5.495694 14 C 3.007095 4.062826 2.918950 2.537128 3.230040 15 H 2.703073 3.782526 2.453149 2.825302 3.601314 16 H 4.080284 5.133164 3.932057 3.504263 4.105743 6 7 8 9 10 6 H 0.000000 7 C 2.129603 0.000000 8 H 2.511056 1.077248 0.000000 9 C 2.739414 3.204104 4.184019 0.000000 10 H 2.522263 3.447380 4.266464 1.076675 0.000000 11 C 4.015571 4.050684 5.087356 1.318704 2.076089 12 H 4.607485 4.324049 5.397198 2.094604 3.045006 13 H 4.713304 4.811781 5.794485 2.094345 2.421202 14 C 3.213830 1.318554 2.066978 3.248903 3.679345 15 H 3.549454 2.100037 3.040636 2.690852 3.334412 16 H 4.100294 2.085076 2.391762 4.237508 4.599438 11 12 13 14 15 11 C 0.000000 12 H 1.075060 0.000000 13 H 1.073214 1.825202 0.000000 14 C 3.673567 3.786406 4.350730 0.000000 15 H 2.801614 2.784367 3.496735 1.071178 0.000000 16 H 4.527821 4.593132 5.081866 1.073534 1.822414 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445048 -0.974945 0.484826 2 1 0 -0.830282 -1.982447 0.622638 3 1 0 -0.403207 -0.513661 1.463587 4 6 0 0.978722 -1.089137 -0.101668 5 1 0 1.540697 -1.799928 0.499077 6 1 0 0.916018 -1.521739 -1.096846 7 6 0 1.773127 0.198142 -0.178922 8 1 0 2.776502 0.073806 -0.550734 9 6 0 -1.395006 -0.219070 -0.413758 10 1 0 -1.355119 -0.485132 -1.456279 11 6 0 -2.241905 0.705370 -0.004913 12 1 0 -2.300832 1.002510 1.026585 13 1 0 -2.904449 1.207466 -0.683679 14 6 0 1.360797 1.406279 0.151187 15 1 0 0.364734 1.603971 0.492069 16 1 0 2.011821 2.255325 0.063076 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5838382 2.4873349 1.9004690 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 221.5564997525 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) = -231.688882541 A.U. after 11 cycles Convg = 0.9367D-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 -0.000012457 -0.000834811 -0.000329410 2 1 -0.000054297 -0.000667308 0.000243185 3 1 0.000318996 0.000815593 -0.000600852 4 6 0.000499585 0.000890423 0.000301534 5 1 0.000425304 -0.000227242 -0.000465054 6 1 -0.000641897 -0.000684616 -0.000005327 7 6 -0.001367459 0.001640090 -0.001917512 8 1 0.000569544 0.000363862 0.000105233 9 6 -0.000730604 0.002999519 -0.002738410 10 1 -0.000320691 0.000422301 0.000421284 11 6 -0.000079453 -0.002385470 0.001970779 12 1 -0.000175200 0.000209688 0.000269180 13 1 -0.000144888 0.000117304 0.000382323 14 6 0.000237894 -0.001591019 0.002417863 15 1 0.001321108 -0.000882192 0.000017316 16 1 0.000154514 -0.000186122 -0.000072132 ------------------------------------------------------------------- Cartesian Forces: Max 0.002999519 RMS 0.001041106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004352942 RMS 0.001213922 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.11D-03 DEPred=-1.26D-03 R= 8.83D-01 SS= 1.41D+00 RLast= 3.07D-01 DXNew= 8.4853D-01 9.2079D-01 Trust test= 8.83D-01 RLast= 3.07D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00243 0.00589 0.01264 0.01660 Eigenvalues --- 0.02676 0.02680 0.02690 0.02949 0.03604 Eigenvalues --- 0.04753 0.05229 0.05940 0.09315 0.09827 Eigenvalues --- 0.12374 0.13295 0.14523 0.16000 0.16000 Eigenvalues --- 0.16006 0.16029 0.16398 0.21098 0.21979 Eigenvalues --- 0.22579 0.27457 0.28478 0.29229 0.36656 Eigenvalues --- 0.36846 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37340 0.37474 0.53829 Eigenvalues --- 0.58732 0.87981 RFO step: Lambda=-2.48658922D-04 EMin= 2.31569623D-03 Quartic linear search produced a step of -0.03746. Iteration 1 RMS(Cart)= 0.02213540 RMS(Int)= 0.00023258 Iteration 2 RMS(Cart)= 0.00025140 RMS(Int)= 0.00002858 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00002858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05490 0.00012 -0.00014 -0.00012 -0.00026 2.05464 R2 2.04624 0.00097 0.00001 0.00161 0.00162 2.04786 R3 2.91786 0.00098 -0.00042 0.00118 0.00077 2.91862 R4 2.85419 0.00140 -0.00011 0.00503 0.00492 2.85911 R5 2.05445 0.00011 -0.00011 -0.00030 -0.00041 2.05404 R6 2.05403 0.00087 -0.00006 0.00141 0.00135 2.05539 R7 2.86226 -0.00013 -0.00049 0.00024 -0.00025 2.86201 R8 2.03570 -0.00014 0.00001 -0.00076 -0.00076 2.03495 R9 2.49171 -0.00359 0.00037 -0.00495 -0.00458 2.48712 R10 2.03462 0.00000 0.00001 -0.00036 -0.00035 2.03428 R11 2.49199 -0.00299 0.00028 -0.00396 -0.00368 2.48831 R12 2.03157 -0.00002 -0.00001 -0.00018 -0.00019 2.03138 R13 2.02808 0.00001 -0.00002 -0.00009 -0.00011 2.02797 R14 2.02423 -0.00132 0.00030 -0.00271 -0.00240 2.02183 R15 2.02868 0.00017 -0.00001 0.00019 0.00018 2.02887 A1 1.86903 0.00064 0.00012 0.00364 0.00375 1.87278 A2 1.88208 -0.00184 -0.00069 -0.00384 -0.00453 1.87756 A3 1.89258 -0.00119 -0.00008 -0.00190 -0.00196 1.89062 A4 1.91687 -0.00011 0.00062 0.00003 0.00065 1.91753 A5 1.92717 -0.00080 0.00041 -0.00313 -0.00273 1.92444 A6 1.97250 0.00314 -0.00040 0.00512 0.00472 1.97722 A7 1.89137 -0.00051 -0.00006 0.00224 0.00219 1.89356 A8 1.90076 -0.00143 0.00085 -0.00116 -0.00031 1.90045 A9 2.02655 0.00435 -0.00154 0.00400 0.00246 2.02901 A10 1.84994 0.00065 -0.00016 0.00659 0.00643 1.85637 A11 1.88886 -0.00234 0.00044 -0.00852 -0.00807 1.88079 A12 1.89844 -0.00099 0.00056 -0.00278 -0.00223 1.89621 A13 1.99109 -0.00131 0.00008 0.00204 0.00208 1.99317 A14 2.21672 0.00259 -0.00087 0.00177 0.00086 2.21758 A15 2.07537 -0.00128 0.00076 -0.00375 -0.00303 2.07234 A16 2.01429 -0.00055 0.00028 0.00079 0.00095 2.01524 A17 2.17768 0.00152 -0.00050 0.00258 0.00197 2.17964 A18 2.09119 -0.00098 0.00017 -0.00356 -0.00349 2.08770 A19 2.12520 0.00019 -0.00006 -0.00011 -0.00020 2.12500 A20 2.12746 -0.00019 -0.00013 -0.00112 -0.00129 2.12617 A21 2.03050 0.00001 0.00018 0.00133 0.00148 2.03198 A22 2.14071 0.00026 -0.00027 -0.00019 -0.00048 2.14022 A23 2.11119 -0.00029 -0.00001 -0.00087 -0.00090 2.11029 A24 2.03092 0.00006 0.00029 0.00140 0.00166 2.03258 D1 -0.86039 0.00023 0.00039 0.00980 0.01018 -0.85021 D2 1.14450 -0.00003 0.00062 0.01817 0.01878 1.16328 D3 -2.98946 0.00067 0.00091 0.01644 0.01735 -2.97211 D4 1.17062 -0.00011 0.00046 0.01199 0.01245 1.18307 D5 -3.10767 -0.00037 0.00069 0.02036 0.02105 -3.08662 D6 -0.95845 0.00033 0.00098 0.01863 0.01962 -0.93883 D7 -2.95207 0.00102 0.00118 0.01161 0.01279 -2.93927 D8 -0.94717 0.00077 0.00141 0.01998 0.02139 -0.92578 D9 1.20205 0.00147 0.00170 0.01825 0.01996 1.22201 D10 -1.30048 0.00035 0.00301 0.02750 0.03052 -1.26995 D11 1.83345 -0.00053 0.00112 -0.00047 0.00064 1.83409 D12 2.93999 0.00073 0.00268 0.02599 0.02869 2.96868 D13 -0.20927 -0.00014 0.00079 -0.00197 -0.00120 -0.21047 D14 0.78516 -0.00081 0.00185 0.02460 0.02646 0.81162 D15 -2.36410 -0.00168 -0.00004 -0.00337 -0.00342 -2.36752 D16 3.09536 0.00007 0.00242 -0.02957 -0.02717 3.06819 D17 -0.04976 0.00072 0.00405 -0.01239 -0.00832 -0.05808 D18 0.96497 -0.00044 0.00321 -0.02861 -0.02542 0.93955 D19 -2.18015 0.00020 0.00485 -0.01144 -0.00658 -2.18673 D20 -1.03739 0.00054 0.00287 -0.03045 -0.02760 -1.06499 D21 2.10068 0.00118 0.00450 -0.01327 -0.00876 2.09192 D22 -0.03733 0.00041 0.00004 0.00421 0.00427 -0.03306 D23 3.13446 -0.00039 -0.00111 -0.00952 -0.01061 3.12385 D24 3.10058 0.00108 0.00177 0.02213 0.02388 3.12446 D25 -0.01081 0.00028 0.00061 0.00840 0.00899 -0.00181 D26 0.01929 0.00013 0.00039 0.01084 0.01120 0.03049 D27 -3.13056 0.00081 0.00103 0.02692 0.02793 -3.10263 D28 -3.13029 -0.00078 -0.00158 -0.01826 -0.01982 3.13308 D29 0.00305 -0.00010 -0.00093 -0.00217 -0.00308 -0.00003 Item Value Threshold Converged? Maximum Force 0.004353 0.000450 NO RMS Force 0.001214 0.000300 NO Maximum Displacement 0.071522 0.001800 NO RMS Displacement 0.022096 0.001200 NO Predicted change in Energy=-1.270606D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.488051 -0.663719 0.259153 2 1 0 -2.536033 -0.460327 1.326151 3 1 0 -1.769368 0.025561 -0.168345 4 6 0 -1.991739 -2.115624 0.082987 5 1 0 -1.110962 -2.256654 0.704122 6 1 0 -2.749132 -2.795591 0.466407 7 6 0 -1.634178 -2.534879 -1.327728 8 1 0 -1.225250 -3.528232 -1.402767 9 6 0 -3.859696 -0.424508 -0.332845 10 1 0 -4.602466 -1.166354 -0.094528 11 6 0 -4.194078 0.620849 -1.060348 12 1 0 -3.482180 1.385929 -1.312129 13 1 0 -5.193121 0.758730 -1.427178 14 6 0 -1.757911 -1.817054 -2.423909 15 1 0 -2.170081 -0.829725 -2.423423 16 1 0 -1.456778 -2.209235 -3.376901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087269 0.000000 3 H 1.083682 1.748536 0.000000 4 C 1.544470 2.140495 2.167323 0.000000 5 H 2.152164 2.375823 2.530454 1.086953 0.000000 6 H 2.157776 2.497605 3.053154 1.087663 1.740852 7 C 2.597793 3.487145 2.813947 1.514511 2.116501 8 H 3.544302 4.310125 3.801224 2.188706 2.463525 9 C 1.512976 2.122648 2.144550 2.553831 3.462311 10 H 2.201927 2.605177 3.074500 2.783616 3.743954 11 C 2.510324 3.100554 2.651275 3.694021 4.571540 12 H 2.767359 3.356244 2.468313 4.053225 4.791278 13 H 3.490627 4.015848 3.720791 4.559754 5.504453 14 C 3.010333 4.063142 2.912547 2.535419 3.224340 15 H 2.706451 3.785457 2.444885 2.822665 3.597137 16 H 4.083263 5.132462 3.922609 3.502253 4.095923 6 7 8 9 10 6 H 0.000000 7 C 2.128383 0.000000 8 H 2.520475 1.076848 0.000000 9 C 2.737553 3.224344 4.209293 0.000000 10 H 2.530594 3.493476 4.323834 1.076493 0.000000 11 C 4.011348 4.072248 5.113322 1.316755 2.072120 12 H 4.602788 4.334523 5.408413 2.092653 3.041667 13 H 4.710833 4.850137 5.841459 2.091803 2.414700 14 C 3.208424 1.316129 2.062666 3.275551 3.733754 15 H 3.542747 2.096495 3.035850 2.718367 3.384312 16 H 4.096952 2.082457 2.385491 4.269139 4.664432 11 12 13 14 15 11 C 0.000000 12 H 1.074961 0.000000 13 H 1.073155 1.825907 0.000000 14 C 3.706424 3.803716 4.407812 0.000000 15 H 2.838785 2.804586 3.557311 1.069908 0.000000 16 H 4.568217 4.614189 5.154658 1.073630 1.822353 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.448427 -0.961250 0.491838 2 1 0 -0.833282 -1.966643 0.644234 3 1 0 -0.398402 -0.484529 1.463744 4 6 0 0.971002 -1.090403 -0.103081 5 1 0 1.532246 -1.803110 0.495684 6 1 0 0.897258 -1.518803 -1.100099 7 6 0 1.782470 0.185853 -0.183278 8 1 0 2.790353 0.046690 -0.535994 9 6 0 -1.408824 -0.215697 -0.408654 10 1 0 -1.399933 -0.514162 -1.442906 11 6 0 -2.251700 0.712555 -0.006473 12 1 0 -2.295212 1.031101 1.019283 13 1 0 -2.937023 1.186067 -0.683068 14 6 0 1.387669 1.398509 0.141985 15 1 0 0.396374 1.609963 0.484511 16 1 0 2.054479 2.236017 0.060583 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6238052 2.4557861 1.8861535 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 221.2930619904 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) = -231.689008627 A.U. after 10 cycles Convg = 0.8735D-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 -0.000364908 -0.000962779 -0.001896226 2 1 -0.000176127 -0.000048462 0.000111489 3 1 0.000109792 0.000382323 0.000022834 4 6 -0.000036395 0.000129699 -0.000705713 5 1 -0.000131769 -0.000128926 0.000438514 6 1 0.000122102 -0.000383131 0.000424978 7 6 -0.000030643 0.000986859 -0.000061910 8 1 -0.000332548 -0.000390129 0.000468579 9 6 0.000234166 0.001362529 0.000968704 10 1 0.000122189 -0.000486943 -0.000093709 11 6 -0.000260809 -0.000105857 0.001205686 12 1 -0.000157593 0.000166092 -0.000209963 13 1 0.000084969 -0.000078635 -0.000370839 14 6 0.000893228 -0.000431456 0.000135567 15 1 0.000074029 -0.000031166 -0.000267756 16 1 -0.000149685 0.000019980 -0.000170233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001896226 RMS 0.000528939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002334654 RMS 0.000610110 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 Update second derivatives using D2CorX and points 4 5 6 DE= -1.26D-04 DEPred=-1.27D-04 R= 9.92D-01 SS= 1.41D+00 RLast= 9.98D-02 DXNew= 1.4270D+00 2.9931D-01 Trust test= 9.92D-01 RLast= 9.98D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00245 0.00662 0.01266 0.01759 Eigenvalues --- 0.02661 0.02678 0.02758 0.03327 0.03675 Eigenvalues --- 0.04785 0.05205 0.06059 0.09356 0.09867 Eigenvalues --- 0.12566 0.13227 0.14704 0.15974 0.15999 Eigenvalues --- 0.16020 0.16030 0.16964 0.21172 0.21740 Eigenvalues --- 0.22258 0.27734 0.28653 0.28819 0.36621 Eigenvalues --- 0.36890 0.37171 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37337 0.37365 0.52321 Eigenvalues --- 0.54304 0.64957 RFO step: Lambda=-1.25195423D-04 EMin= 2.35290170D-03 Quartic linear search produced a step of 0.00347. Iteration 1 RMS(Cart)= 0.01662547 RMS(Int)= 0.00007250 Iteration 2 RMS(Cart)= 0.00013955 RMS(Int)= 0.00000577 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05464 0.00011 0.00000 -0.00013 -0.00013 2.05451 R2 2.04786 0.00031 0.00001 0.00101 0.00102 2.04888 R3 2.91862 0.00032 0.00000 -0.00104 -0.00104 2.91759 R4 2.85911 -0.00047 0.00002 0.00045 0.00047 2.85958 R5 2.05404 0.00016 0.00000 -0.00020 -0.00020 2.05384 R6 2.05539 0.00030 0.00000 0.00090 0.00090 2.05629 R7 2.86201 -0.00003 0.00000 -0.00062 -0.00062 2.86139 R8 2.03495 0.00020 0.00000 -0.00007 -0.00008 2.03487 R9 2.48712 -0.00007 -0.00002 -0.00079 -0.00080 2.48632 R10 2.03428 0.00023 0.00000 0.00025 0.00025 2.03453 R11 2.48831 -0.00028 -0.00001 -0.00099 -0.00100 2.48730 R12 2.03138 0.00006 0.00000 0.00007 0.00007 2.03145 R13 2.02797 0.00004 0.00000 -0.00002 -0.00002 2.02795 R14 2.02183 -0.00006 -0.00001 -0.00019 -0.00020 2.02163 R15 2.02887 0.00010 0.00000 0.00017 0.00017 2.02904 A1 1.87278 0.00019 0.00001 0.00114 0.00116 1.87394 A2 1.87756 -0.00081 -0.00002 -0.00241 -0.00242 1.87514 A3 1.89062 -0.00091 -0.00001 -0.00495 -0.00495 1.88567 A4 1.91753 0.00010 0.00000 0.00295 0.00294 1.92047 A5 1.92444 -0.00021 -0.00001 0.00065 0.00063 1.92507 A6 1.97722 0.00155 0.00002 0.00235 0.00236 1.97958 A7 1.89356 -0.00051 0.00001 0.00177 0.00178 1.89533 A8 1.90045 -0.00076 0.00000 0.00027 0.00027 1.90072 A9 2.02901 0.00233 0.00001 -0.00054 -0.00054 2.02847 A10 1.85637 0.00003 0.00002 0.00015 0.00018 1.85654 A11 1.88079 -0.00086 -0.00003 -0.00178 -0.00181 1.87899 A12 1.89621 -0.00040 -0.00001 0.00017 0.00016 1.89637 A13 1.99317 -0.00148 0.00001 -0.00028 -0.00028 1.99288 A14 2.21758 0.00188 0.00000 0.00068 0.00067 2.21825 A15 2.07234 -0.00039 -0.00001 -0.00029 -0.00031 2.07203 A16 2.01524 -0.00071 0.00000 -0.00095 -0.00097 2.01427 A17 2.17964 0.00087 0.00001 0.00183 0.00182 2.18147 A18 2.08770 -0.00016 -0.00001 -0.00053 -0.00056 2.08714 A19 2.12500 0.00033 0.00000 0.00119 0.00117 2.12617 A20 2.12617 -0.00004 0.00000 -0.00057 -0.00059 2.12558 A21 2.03198 -0.00028 0.00001 -0.00054 -0.00055 2.03143 A22 2.14022 0.00028 0.00000 0.00020 0.00019 2.14042 A23 2.11029 0.00000 0.00000 0.00037 0.00036 2.11064 A24 2.03258 -0.00027 0.00001 -0.00065 -0.00065 2.03194 D1 -0.85021 0.00034 0.00004 0.01297 0.01301 -0.83720 D2 1.16328 -0.00031 0.00007 0.01425 0.01432 1.17760 D3 -2.97211 0.00025 0.00006 0.01430 0.01436 -2.95775 D4 1.18307 0.00016 0.00004 0.01455 0.01459 1.19766 D5 -3.08662 -0.00049 0.00007 0.01583 0.01590 -3.07072 D6 -0.93883 0.00007 0.00007 0.01588 0.01594 -0.92288 D7 -2.93927 0.00108 0.00004 0.01934 0.01938 -2.91989 D8 -0.92578 0.00043 0.00007 0.02062 0.02069 -0.90509 D9 1.22201 0.00099 0.00007 0.02066 0.02074 1.24275 D10 -1.26995 -0.00023 0.00011 -0.02184 -0.02174 -1.29169 D11 1.83409 -0.00021 0.00000 -0.01106 -0.01106 1.82303 D12 2.96868 0.00019 0.00010 -0.02069 -0.02059 2.94809 D13 -0.21047 0.00021 0.00000 -0.00990 -0.00991 -0.22037 D14 0.81162 -0.00091 0.00009 -0.02676 -0.02667 0.78496 D15 -2.36752 -0.00089 -0.00001 -0.01597 -0.01598 -2.38351 D16 3.06819 0.00028 -0.00009 0.01285 0.01276 3.08095 D17 -0.05808 0.00030 -0.00003 0.00378 0.00375 -0.05433 D18 0.93955 0.00001 -0.00009 0.01230 0.01221 0.95176 D19 -2.18673 0.00004 -0.00002 0.00323 0.00321 -2.18352 D20 -1.06499 0.00063 -0.00010 0.01296 0.01286 -1.05213 D21 2.09192 0.00066 -0.00003 0.00389 0.00386 2.09578 D22 -0.03306 0.00000 0.00001 0.00373 0.00374 -0.02932 D23 3.12385 0.00012 -0.00004 0.01027 0.01024 3.13409 D24 3.12446 0.00003 0.00008 -0.00571 -0.00562 3.11884 D25 -0.00181 0.00015 0.00003 0.00084 0.00087 -0.00094 D26 0.03049 0.00004 0.00004 -0.00071 -0.00067 0.02982 D27 -3.10263 -0.00032 0.00010 -0.01130 -0.01120 -3.11383 D28 3.13308 0.00005 -0.00007 0.01049 0.01042 -3.13968 D29 -0.00003 -0.00031 -0.00001 -0.00010 -0.00011 -0.00015 Item Value Threshold Converged? Maximum Force 0.002335 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.060392 0.001800 NO RMS Displacement 0.016588 0.001200 NO Predicted change in Energy=-6.296141D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485428 -0.661077 0.248886 2 1 0 -2.525466 -0.452546 1.315150 3 1 0 -1.769113 0.025324 -0.188472 4 6 0 -1.995535 -2.115438 0.079974 5 1 0 -1.119357 -2.260957 0.706372 6 1 0 -2.759474 -2.791073 0.459400 7 6 0 -1.629788 -2.539101 -1.326971 8 1 0 -1.237028 -3.539172 -1.398480 9 6 0 -3.863437 -0.419719 -0.327901 10 1 0 -4.599640 -1.169962 -0.094951 11 6 0 -4.208417 0.628624 -1.045126 12 1 0 -3.502400 1.398125 -1.300139 13 1 0 -5.209544 0.760319 -1.408501 14 6 0 -1.737728 -1.822264 -2.424955 15 1 0 -2.138123 -0.830225 -2.429286 16 1 0 -1.440545 -2.221694 -3.376279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087201 0.000000 3 H 1.084221 1.749659 0.000000 4 C 1.543921 2.138153 2.169375 0.000000 5 H 2.152918 2.370254 2.539686 1.086848 0.000000 6 H 2.157846 2.501155 3.054938 1.088141 1.741265 7 C 2.596617 3.483784 2.809247 1.514184 2.114802 8 H 3.543409 4.307101 3.801692 2.188190 2.465376 9 C 1.513224 2.119165 2.145623 2.555559 3.462636 10 H 2.201608 2.608691 3.073977 2.775947 3.734267 11 C 2.511272 3.093890 2.654813 3.700347 4.578178 12 H 2.770203 3.349495 2.474807 4.064538 4.805607 13 H 3.491147 4.011681 3.723607 4.562388 5.507306 14 C 3.009458 4.060178 2.901107 2.535169 3.221807 15 H 2.705889 3.783315 2.426804 2.822851 3.594054 16 H 4.082784 5.129955 3.913970 3.502140 4.095453 6 7 8 9 10 6 H 0.000000 7 C 2.128568 0.000000 8 H 2.515792 1.076808 0.000000 9 C 2.731647 3.237145 4.216058 0.000000 10 H 2.514262 3.494629 4.315032 1.076626 0.000000 11 C 4.007163 4.094294 5.130744 1.316224 2.071425 12 H 4.604051 4.359947 5.433091 2.092881 3.041625 13 H 4.701518 4.869032 5.853768 2.090978 2.413168 14 C 3.209682 1.315704 2.062068 3.299001 3.747660 15 H 3.546196 2.096130 3.035280 2.749734 3.409340 16 H 4.095875 2.082360 2.385132 4.290702 4.674733 11 12 13 14 15 11 C 0.000000 12 H 1.074999 0.000000 13 H 1.073145 1.825617 0.000000 14 C 3.743673 3.840596 4.444820 0.000000 15 H 2.886218 2.846360 3.606308 1.069802 0.000000 16 H 4.606485 4.654534 5.193256 1.073722 1.821976 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.450207 -0.945738 0.499458 2 1 0 -0.838063 -1.947545 0.666655 3 1 0 -0.393747 -0.455248 1.464740 4 6 0 0.963720 -1.091639 -0.103215 5 1 0 1.521722 -1.809737 0.491938 6 1 0 0.879548 -1.519190 -1.100293 7 6 0 1.789080 0.175023 -0.187498 8 1 0 2.789262 0.026011 -0.557563 9 6 0 -1.417224 -0.213804 -0.405527 10 1 0 -1.400047 -0.514172 -1.439262 11 6 0 -2.266059 0.711899 -0.011826 12 1 0 -2.312737 1.040101 1.010782 13 1 0 -2.947759 1.181134 -0.695013 14 6 0 1.412163 1.391313 0.143632 15 1 0 0.427734 1.613766 0.498443 16 1 0 2.085249 2.222552 0.049422 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6622521 2.4275664 1.8756357 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 221.0952829244 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) = -231.689087847 A.U. after 10 cycles Convg = 0.4909D-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 -0.000761763 -0.000146800 -0.000759367 2 1 0.000257164 0.000189656 0.000269575 3 1 -0.000083908 0.000008003 0.000338416 4 6 0.000200088 0.000057841 -0.001120424 5 1 -0.000184456 0.000054363 0.000685890 6 1 0.000398585 -0.000166973 0.000268591 7 6 -0.000862636 0.000160724 0.000004331 8 1 -0.000030982 -0.000321790 0.000484338 9 6 0.000814561 -0.000253065 -0.000080575 10 1 0.000035943 -0.000182067 0.000271525 11 6 -0.000087210 0.000077102 0.000114333 12 1 -0.000181809 0.000227315 0.000060231 13 1 -0.000034818 0.000159320 -0.000011462 14 6 0.000388642 -0.000421430 -0.000305799 15 1 -0.000009331 0.000364884 -0.000174970 16 1 0.000141930 0.000192918 -0.000044634 ------------------------------------------------------------------- Cartesian Forces: Max 0.001120424 RMS 0.000361659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001327716 RMS 0.000351428 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= -7.92D-05 DEPred=-6.30D-05 R= 1.26D+00 SS= 1.41D+00 RLast= 7.47D-02 DXNew= 1.4270D+00 2.2422D-01 Trust test= 1.26D+00 RLast= 7.47D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 0 Eigenvalues --- 0.00235 0.00269 0.00575 0.01265 0.01770 Eigenvalues --- 0.02676 0.02718 0.02799 0.03465 0.03830 Eigenvalues --- 0.04661 0.05244 0.05395 0.09437 0.09999 Eigenvalues --- 0.12583 0.13509 0.14219 0.15911 0.16000 Eigenvalues --- 0.16024 0.16032 0.16450 0.20560 0.22108 Eigenvalues --- 0.23243 0.26062 0.28633 0.29366 0.35604 Eigenvalues --- 0.36681 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37240 0.37342 0.38296 0.43327 Eigenvalues --- 0.54059 0.68298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.33405372D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37236 -0.37236 Iteration 1 RMS(Cart)= 0.02613897 RMS(Int)= 0.00024840 Iteration 2 RMS(Cart)= 0.00037678 RMS(Int)= 0.00000661 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000661 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05451 0.00029 -0.00005 0.00099 0.00094 2.05546 R2 2.04888 -0.00019 0.00038 -0.00009 0.00029 2.04917 R3 2.91759 0.00011 -0.00039 -0.00129 -0.00168 2.91591 R4 2.85958 -0.00063 0.00017 -0.00174 -0.00157 2.85801 R5 2.05384 0.00024 -0.00007 0.00059 0.00052 2.05437 R6 2.05629 -0.00008 0.00034 0.00026 0.00060 2.05689 R7 2.86139 -0.00005 -0.00023 -0.00086 -0.00109 2.86030 R8 2.03487 0.00026 -0.00003 0.00057 0.00054 2.03542 R9 2.48632 0.00047 -0.00030 0.00020 -0.00010 2.48622 R10 2.03453 0.00016 0.00009 0.00051 0.00061 2.03514 R11 2.48730 0.00036 -0.00037 -0.00001 -0.00038 2.48692 R12 2.03145 0.00003 0.00003 0.00017 0.00019 2.03165 R13 2.02795 0.00006 -0.00001 0.00017 0.00016 2.02811 R14 2.02163 0.00034 -0.00007 0.00109 0.00102 2.02265 R15 2.02904 0.00001 0.00006 0.00006 0.00012 2.02916 A1 1.87394 -0.00014 0.00043 -0.00285 -0.00241 1.87152 A2 1.87514 -0.00027 -0.00090 0.00000 -0.00090 1.87423 A3 1.88567 -0.00007 -0.00184 0.00006 -0.00178 1.88389 A4 1.92047 0.00021 0.00110 0.00192 0.00302 1.92349 A5 1.92507 0.00007 0.00023 0.00113 0.00136 1.92642 A6 1.97958 0.00018 0.00088 -0.00051 0.00036 1.97995 A7 1.89533 -0.00057 0.00066 -0.00015 0.00050 1.89583 A8 1.90072 -0.00032 0.00010 -0.00061 -0.00051 1.90022 A9 2.02847 0.00133 -0.00020 0.00224 0.00203 2.03051 A10 1.85654 -0.00009 0.00007 -0.00431 -0.00424 1.85230 A11 1.87899 -0.00010 -0.00067 0.00382 0.00315 1.88213 A12 1.89637 -0.00036 0.00006 -0.00156 -0.00150 1.89486 A13 1.99288 -0.00103 -0.00011 -0.00294 -0.00306 1.98982 A14 2.21825 0.00101 0.00025 0.00194 0.00218 2.22043 A15 2.07203 0.00002 -0.00011 0.00095 0.00082 2.07285 A16 2.01427 -0.00048 -0.00036 -0.00289 -0.00327 2.01101 A17 2.18147 0.00044 0.00068 0.00247 0.00313 2.18459 A18 2.08714 0.00003 -0.00021 0.00008 -0.00015 2.08699 A19 2.12617 0.00020 0.00044 0.00178 0.00220 2.12837 A20 2.12558 0.00004 -0.00022 0.00032 0.00009 2.12567 A21 2.03143 -0.00023 -0.00021 -0.00208 -0.00230 2.02913 A22 2.14042 0.00016 0.00007 0.00096 0.00102 2.14144 A23 2.11064 0.00007 0.00013 0.00134 0.00147 2.11211 A24 2.03194 -0.00023 -0.00024 -0.00215 -0.00240 2.02954 D1 -0.83720 0.00043 0.00484 -0.00497 -0.00013 -0.83733 D2 1.17760 -0.00015 0.00533 -0.01049 -0.00516 1.17244 D3 -2.95775 0.00008 0.00535 -0.01144 -0.00609 -2.96384 D4 1.19766 0.00022 0.00543 -0.00734 -0.00191 1.19575 D5 -3.07072 -0.00036 0.00592 -0.01285 -0.00693 -3.07765 D6 -0.92288 -0.00013 0.00594 -0.01380 -0.00787 -0.93075 D7 -2.91989 0.00060 0.00722 -0.00474 0.00248 -2.91741 D8 -0.90509 0.00002 0.00771 -0.01026 -0.00255 -0.90764 D9 1.24275 0.00025 0.00772 -0.01120 -0.00348 1.23927 D10 -1.29169 -0.00002 -0.00809 -0.02001 -0.02811 -1.31980 D11 1.82303 -0.00026 -0.00412 -0.03461 -0.03872 1.78431 D12 2.94809 0.00016 -0.00767 -0.01725 -0.02492 2.92316 D13 -0.22037 -0.00009 -0.00369 -0.03185 -0.03553 -0.25591 D14 0.78496 -0.00030 -0.00993 -0.02028 -0.03022 0.75474 D15 -2.38351 -0.00054 -0.00595 -0.03488 -0.04083 -2.42433 D16 3.08095 0.00004 0.00475 0.01948 0.02424 3.10519 D17 -0.05433 0.00025 0.00140 0.03005 0.03145 -0.02288 D18 0.95176 -0.00005 0.00455 0.01517 0.01972 0.97148 D19 -2.18352 0.00016 0.00119 0.02574 0.02693 -2.15659 D20 -1.05213 0.00029 0.00479 0.01903 0.02382 -1.02831 D21 2.09578 0.00050 0.00144 0.02959 0.03103 2.12680 D22 -0.02932 -0.00002 0.00139 -0.00291 -0.00152 -0.03083 D23 3.13409 -0.00028 0.00381 -0.01154 -0.00773 3.12636 D24 3.11884 0.00020 -0.00209 0.00810 0.00601 3.12485 D25 -0.00094 -0.00006 0.00032 -0.00054 -0.00021 -0.00115 D26 0.02982 -0.00005 -0.00025 0.00301 0.00276 0.03259 D27 -3.11383 0.00020 -0.00417 0.01319 0.00902 -3.10481 D28 -3.13968 -0.00031 0.00388 -0.01219 -0.00831 3.13519 D29 -0.00015 -0.00006 -0.00004 -0.00201 -0.00206 -0.00220 Item Value Threshold Converged? Maximum Force 0.001328 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.089673 0.001800 NO RMS Displacement 0.026248 0.001200 NO Predicted change in Energy=-5.216686D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484496 -0.657466 0.235877 2 1 0 -2.524392 -0.442621 1.301402 3 1 0 -1.769235 0.028906 -0.203629 4 6 0 -1.994520 -2.111970 0.076840 5 1 0 -1.118033 -2.253599 0.704175 6 1 0 -2.756639 -2.784769 0.465756 7 6 0 -1.635730 -2.550073 -1.326850 8 1 0 -1.265110 -3.559446 -1.389643 9 6 0 -3.863205 -0.420757 -0.338985 10 1 0 -4.588867 -1.186109 -0.121116 11 6 0 -4.225732 0.641285 -1.026414 12 1 0 -3.534444 1.430735 -1.260365 13 1 0 -5.230358 0.769024 -1.381702 14 6 0 -1.717867 -1.836066 -2.428843 15 1 0 -2.090670 -0.832825 -2.441300 16 1 0 -1.421727 -2.245086 -3.376482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087700 0.000000 3 H 1.084375 1.748632 0.000000 4 C 1.543034 2.137064 2.170891 0.000000 5 H 2.152711 2.369423 2.541259 1.087123 0.000000 6 H 2.156925 2.497579 3.056110 1.088457 1.738969 7 C 2.597014 3.484075 2.816129 1.513608 2.116830 8 H 3.542698 4.306055 3.812747 2.185817 2.472032 9 C 1.512394 2.117490 2.145979 2.554427 3.461713 10 H 2.198929 2.615032 3.071384 2.761710 3.723886 11 C 2.512376 3.080282 2.662022 3.711589 4.586184 12 H 2.775196 3.330513 2.489534 4.087816 4.824186 13 H 3.491589 3.998672 3.730282 4.571446 5.513470 14 C 3.012898 4.062868 2.903849 2.535962 3.217132 15 H 2.711666 3.787901 2.419313 2.826038 3.585894 16 H 4.086460 5.132967 3.919031 3.503034 4.091952 6 7 8 9 10 6 H 0.000000 7 C 2.127194 0.000000 8 H 2.503455 1.077096 0.000000 9 C 2.731419 3.235971 4.207772 0.000000 10 H 2.501438 3.469180 4.276593 1.076948 0.000000 11 C 4.015302 4.121059 5.152024 1.316023 2.071425 12 H 4.621141 4.410937 5.483474 2.094050 3.042626 13 H 4.707636 4.892930 5.870171 2.090920 2.413117 14 C 3.218352 1.315652 2.062756 3.312564 3.740413 15 H 3.564348 2.097119 3.036774 2.780541 3.427689 16 H 4.103175 2.083220 2.387384 4.302950 4.663649 11 12 13 14 15 11 C 0.000000 12 H 1.075102 0.000000 13 H 1.073229 1.824475 0.000000 14 C 3.793871 3.916284 4.496732 0.000000 15 H 2.955231 2.933052 3.680531 1.070341 0.000000 16 H 4.660085 4.738479 5.250684 1.073786 1.821135 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454503 -0.931587 0.502432 2 1 0 -0.850887 -1.929863 0.673947 3 1 0 -0.397115 -0.438735 1.466627 4 6 0 0.957508 -1.093129 -0.098470 5 1 0 1.509294 -1.813438 0.500299 6 1 0 0.869674 -1.529672 -1.091674 7 6 0 1.793334 0.164913 -0.197141 8 1 0 2.783727 0.003479 -0.588544 9 6 0 -1.415263 -0.198831 -0.407152 10 1 0 -1.377493 -0.488741 -1.443657 11 6 0 -2.288145 0.705478 -0.016998 12 1 0 -2.362765 1.018774 1.008731 13 1 0 -2.968413 1.168840 -0.705731 14 6 0 1.440823 1.383879 0.150420 15 1 0 0.468563 1.617964 0.531925 16 1 0 2.122890 2.207057 0.049531 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7092171 2.3948446 1.8639202 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 220.8635607953 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) = -231.689144198 A.U. after 10 cycles Convg = 0.6945D-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 -0.000235968 0.000429587 -0.000243926 2 1 0.000268279 0.000060349 0.000046560 3 1 -0.000074505 -0.000191482 0.000206480 4 6 -0.000345497 -0.000335390 -0.000571275 5 1 0.000060456 0.000152132 0.000155542 6 1 0.000265805 0.000100954 0.000104714 7 6 0.000038024 -0.000115604 0.000181322 8 1 -0.000185762 -0.000161504 0.000166970 9 6 0.000031252 -0.000614848 0.000471190 10 1 0.000050617 -0.000057909 -0.000175039 11 6 -0.000032166 0.000553029 -0.000081616 12 1 0.000065693 -0.000111592 -0.000055180 13 1 0.000008538 -0.000075008 -0.000075470 14 6 0.000373368 0.000164798 -0.000274747 15 1 -0.000228670 0.000233276 0.000069246 16 1 -0.000059467 -0.000030789 0.000075231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614848 RMS 0.000234767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000395001 RMS 0.000142749 Search for a local minimum. Step number 8 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 8 DE= -5.64D-05 DEPred=-5.22D-05 R= 1.08D+00 SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.4270D+00 3.2250D-01 Trust test= 1.08D+00 RLast= 1.07D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00218 0.00253 0.00514 0.01268 0.01796 Eigenvalues --- 0.02673 0.02709 0.02805 0.03633 0.04153 Eigenvalues --- 0.04686 0.05246 0.05522 0.09454 0.10013 Eigenvalues --- 0.12637 0.13486 0.14620 0.15885 0.16004 Eigenvalues --- 0.16024 0.16046 0.16198 0.21213 0.22064 Eigenvalues --- 0.23649 0.25753 0.28601 0.29095 0.35807 Eigenvalues --- 0.36673 0.37223 0.37230 0.37230 0.37231 Eigenvalues --- 0.37232 0.37240 0.37340 0.38385 0.42765 Eigenvalues --- 0.54009 0.65214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.69936735D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04341 0.10847 -0.15188 Iteration 1 RMS(Cart)= 0.01514153 RMS(Int)= 0.00016292 Iteration 2 RMS(Cart)= 0.00024098 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05546 0.00005 0.00002 0.00005 0.00007 2.05552 R2 2.04917 -0.00025 0.00017 -0.00074 -0.00057 2.04860 R3 2.91591 -0.00002 -0.00023 -0.00003 -0.00027 2.91565 R4 2.85801 -0.00019 0.00000 0.00017 0.00018 2.85819 R5 2.05437 0.00012 -0.00001 0.00015 0.00014 2.05451 R6 2.05689 -0.00021 0.00016 -0.00063 -0.00046 2.05642 R7 2.86030 -0.00024 -0.00014 -0.00037 -0.00051 2.85979 R8 2.03542 0.00008 0.00001 0.00002 0.00003 2.03545 R9 2.48622 0.00030 -0.00013 0.00020 0.00007 2.48630 R10 2.03514 -0.00003 0.00006 -0.00022 -0.00016 2.03498 R11 2.48692 0.00040 -0.00017 0.00048 0.00031 2.48723 R12 2.03165 -0.00003 0.00002 -0.00017 -0.00015 2.03150 R13 2.02811 0.00001 0.00000 -0.00002 -0.00001 2.02810 R14 2.02265 0.00030 0.00001 0.00057 0.00058 2.02324 R15 2.02916 -0.00007 0.00003 -0.00023 -0.00020 2.02896 A1 1.87152 -0.00013 0.00007 -0.00093 -0.00086 1.87066 A2 1.87423 0.00002 -0.00041 0.00050 0.00010 1.87433 A3 1.88389 0.00025 -0.00083 0.00324 0.00241 1.88629 A4 1.92349 0.00004 0.00058 -0.00079 -0.00021 1.92327 A5 1.92642 0.00015 0.00015 -0.00025 -0.00010 1.92632 A6 1.97995 -0.00032 0.00037 -0.00162 -0.00125 1.97869 A7 1.89583 -0.00011 0.00029 -0.00080 -0.00051 1.89533 A8 1.90022 0.00001 0.00002 0.00013 0.00015 1.90037 A9 2.03051 -0.00006 0.00001 -0.00057 -0.00056 2.02995 A10 1.85230 -0.00004 -0.00016 0.00008 -0.00007 1.85223 A11 1.88213 0.00011 -0.00014 0.00059 0.00045 1.88258 A12 1.89486 0.00010 -0.00004 0.00062 0.00057 1.89544 A13 1.98982 -0.00009 -0.00018 0.00039 0.00021 1.99004 A14 2.22043 -0.00023 0.00020 -0.00181 -0.00161 2.21882 A15 2.07285 0.00032 -0.00001 0.00140 0.00139 2.07425 A16 2.01101 0.00019 -0.00029 0.00141 0.00112 2.01213 A17 2.18459 -0.00033 0.00041 -0.00159 -0.00118 2.18342 A18 2.08699 0.00014 -0.00009 0.00027 0.00017 2.08716 A19 2.12837 -0.00008 0.00027 -0.00072 -0.00045 2.12792 A20 2.12567 0.00001 -0.00009 -0.00027 -0.00035 2.12532 A21 2.02913 0.00007 -0.00018 0.00099 0.00081 2.02994 A22 2.14144 -0.00009 0.00007 -0.00086 -0.00079 2.14065 A23 2.11211 0.00000 0.00012 -0.00019 -0.00007 2.11204 A24 2.02954 0.00009 -0.00020 0.00101 0.00081 2.03035 D1 -0.83733 0.00012 0.00197 -0.00479 -0.00282 -0.84015 D2 1.17244 0.00002 0.00195 -0.00504 -0.00309 1.16935 D3 -2.96384 0.00010 0.00192 -0.00453 -0.00261 -2.96645 D4 1.19575 0.00000 0.00213 -0.00603 -0.00390 1.19186 D5 -3.07765 -0.00010 0.00211 -0.00629 -0.00417 -3.08183 D6 -0.93075 -0.00002 0.00208 -0.00577 -0.00369 -0.93444 D7 -2.91741 -0.00001 0.00305 -0.00818 -0.00512 -2.92254 D8 -0.90764 -0.00012 0.00303 -0.00843 -0.00540 -0.91304 D9 1.23927 -0.00003 0.00300 -0.00792 -0.00492 1.23435 D10 -1.31980 -0.00004 -0.00452 -0.00387 -0.00839 -1.32819 D11 1.78431 0.00007 -0.00336 -0.00116 -0.00452 1.77979 D12 2.92316 -0.00012 -0.00421 -0.00450 -0.00871 2.91446 D13 -0.25591 -0.00001 -0.00305 -0.00178 -0.00483 -0.26074 D14 0.75474 -0.00005 -0.00536 -0.00205 -0.00742 0.74732 D15 -2.42433 0.00006 -0.00420 0.00066 -0.00354 -2.42788 D16 3.10519 0.00005 0.00299 0.02927 0.03226 3.13745 D17 -0.02288 0.00003 0.00194 0.03075 0.03268 0.00980 D18 0.97148 0.00015 0.00271 0.03025 0.03296 1.00444 D19 -2.15659 0.00012 0.00166 0.03173 0.03338 -2.12321 D20 -1.02831 0.00009 0.00299 0.02954 0.03252 -0.99578 D21 2.12680 0.00007 0.00193 0.03101 0.03295 2.15975 D22 -0.03083 -0.00009 0.00050 -0.00302 -0.00252 -0.03335 D23 3.12636 0.00006 0.00122 -0.00013 0.00109 3.12745 D24 3.12485 -0.00011 -0.00059 -0.00147 -0.00207 3.12278 D25 -0.00115 0.00004 0.00012 0.00142 0.00155 0.00040 D26 0.03259 0.00004 0.00002 0.00076 0.00078 0.03336 D27 -3.10481 -0.00014 -0.00131 -0.00154 -0.00285 -3.10765 D28 3.13519 0.00016 0.00122 0.00360 0.00482 3.14001 D29 -0.00220 -0.00003 -0.00011 0.00130 0.00120 -0.00100 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.073155 0.001800 NO RMS Displacement 0.015143 0.001200 NO Predicted change in Energy=-1.304324D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484267 -0.655948 0.233504 2 1 0 -2.518803 -0.437399 1.298499 3 1 0 -1.771689 0.029449 -0.211105 4 6 0 -1.993474 -2.110288 0.076857 5 1 0 -1.111792 -2.247429 0.698011 6 1 0 -2.751095 -2.782460 0.474850 7 6 0 -1.645219 -2.553003 -1.327746 8 1 0 -1.303296 -3.572247 -1.394115 9 6 0 -3.865162 -0.423867 -0.338232 10 1 0 -4.587520 -1.192830 -0.122519 11 6 0 -4.231465 0.637686 -1.024729 12 1 0 -3.541998 1.428238 -1.259959 13 1 0 -5.236474 0.761613 -1.380263 14 6 0 -1.705642 -1.830967 -2.425951 15 1 0 -2.051959 -0.817898 -2.432856 16 1 0 -1.421170 -2.243486 -3.375526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087736 0.000000 3 H 1.084072 1.747864 0.000000 4 C 1.542894 2.137039 2.170388 0.000000 5 H 2.152270 2.369910 2.538922 1.087200 0.000000 6 H 2.156734 2.496331 3.055585 1.088211 1.738785 7 C 2.596213 3.483689 2.816369 1.513337 2.116981 8 H 3.542405 4.307540 3.819832 2.185733 2.483709 9 C 1.512487 2.119376 2.145760 2.553337 3.461247 10 H 2.199698 2.620985 3.070948 2.758723 3.723726 11 C 2.511840 3.080001 2.661285 3.711260 4.585202 12 H 2.773636 3.327647 2.488112 4.087318 4.821833 13 H 3.491184 3.999891 3.729307 4.570346 5.512401 14 C 3.009922 4.058915 2.893277 2.534742 3.207061 15 H 2.706029 3.779647 2.394311 2.823535 3.567884 16 H 4.083571 5.129645 3.911861 3.502032 4.085271 6 7 8 9 10 6 H 0.000000 7 C 2.127196 0.000000 8 H 2.492572 1.077114 0.000000 9 C 2.732254 3.231177 4.194085 0.000000 10 H 2.501246 3.458291 4.250259 1.076865 0.000000 11 C 4.017167 4.118371 5.141415 1.316187 2.071605 12 H 4.622237 4.410515 5.480386 2.093874 3.042513 13 H 4.709460 4.887387 5.852557 2.090858 2.413071 14 C 3.226912 1.315691 2.063643 3.316932 3.744094 15 H 3.578135 2.096973 3.037419 2.798289 3.450696 16 H 4.109087 2.083124 2.388617 4.302241 4.659582 11 12 13 14 15 11 C 0.000000 12 H 1.075022 0.000000 13 H 1.073222 1.824859 0.000000 14 C 3.799665 3.918438 4.503522 0.000000 15 H 2.975197 2.939563 3.707283 1.070650 0.000000 16 H 4.661025 4.738680 5.250547 1.073680 1.821764 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455046 -0.927039 0.506834 2 1 0 -0.851248 -1.923744 0.687863 3 1 0 -0.395999 -0.426694 1.466719 4 6 0 0.955989 -1.093889 -0.094549 5 1 0 1.509223 -1.806749 0.511888 6 1 0 0.867159 -1.542086 -1.082189 7 6 0 1.789529 0.164050 -0.208519 8 1 0 2.768335 0.004856 -0.628959 9 6 0 -1.414937 -0.199452 -0.407958 10 1 0 -1.373515 -0.490963 -1.443788 11 6 0 -2.288766 0.706049 -0.022161 12 1 0 -2.363538 1.023704 1.002132 13 1 0 -2.966877 1.167833 -0.714061 14 6 0 1.446283 1.380116 0.158100 15 1 0 0.483850 1.610177 0.566860 16 1 0 2.124294 2.204650 0.043059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7097400 2.3929446 1.8660529 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 220.8813028072 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) = -231.689157366 A.U. after 10 cycles Convg = 0.4113D-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 -0.000282506 0.000193745 -0.000104436 2 1 0.000092655 0.000042380 -0.000016992 3 1 0.000021968 0.000017707 0.000168826 4 6 -0.000168551 -0.000235859 -0.000334037 5 1 0.000094187 0.000031144 0.000164413 6 1 0.000153155 0.000071092 0.000068677 7 6 -0.000105122 -0.000043528 0.000146135 8 1 -0.000056851 -0.000054108 0.000067771 9 6 0.000205003 -0.000306404 0.000170719 10 1 0.000028351 -0.000003119 0.000024872 11 6 0.000011537 0.000083984 -0.000114485 12 1 -0.000007568 0.000035371 0.000030023 13 1 0.000016768 0.000023813 -0.000053733 14 6 0.000027829 -0.000015504 -0.000155809 15 1 -0.000089428 0.000066347 -0.000063895 16 1 0.000058573 0.000092939 0.000001951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334037 RMS 0.000122947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000279207 RMS 0.000085475 Search for a local minimum. Step number 9 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 8 9 DE= -1.32D-05 DEPred=-1.30D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 8.32D-02 DXNew= 1.4270D+00 2.4971D-01 Trust test= 1.01D+00 RLast= 8.32D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00183 0.00255 0.00675 0.01257 0.01804 Eigenvalues --- 0.02673 0.02758 0.02845 0.03632 0.04212 Eigenvalues --- 0.04584 0.05187 0.05571 0.09413 0.09934 Eigenvalues --- 0.12638 0.13468 0.14683 0.15865 0.15993 Eigenvalues --- 0.16019 0.16046 0.16161 0.21100 0.22095 Eigenvalues --- 0.23372 0.25580 0.28499 0.29284 0.35671 Eigenvalues --- 0.36680 0.37220 0.37227 0.37230 0.37232 Eigenvalues --- 0.37232 0.37283 0.37359 0.37893 0.42985 Eigenvalues --- 0.54129 0.65218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.15891975D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14354 -0.08318 -0.18057 0.12021 Iteration 1 RMS(Cart)= 0.00468826 RMS(Int)= 0.00001096 Iteration 2 RMS(Cart)= 0.00001942 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05552 -0.00001 0.00008 -0.00013 -0.00005 2.05547 R2 2.04860 -0.00004 -0.00019 0.00019 0.00001 2.04861 R3 2.91565 0.00007 -0.00001 0.00026 0.00024 2.91589 R4 2.85819 -0.00028 -0.00013 -0.00081 -0.00094 2.85725 R5 2.05451 0.00017 0.00008 0.00043 0.00051 2.05502 R6 2.05642 -0.00013 -0.00014 -0.00012 -0.00026 2.05616 R7 2.85979 -0.00005 -0.00007 -0.00046 -0.00053 2.85926 R8 2.03545 0.00003 0.00005 0.00005 0.00010 2.03555 R9 2.48630 0.00026 0.00010 0.00027 0.00037 2.48666 R10 2.03498 -0.00001 -0.00002 0.00000 -0.00002 2.03496 R11 2.48723 0.00018 0.00014 0.00011 0.00026 2.48749 R12 2.03150 0.00001 -0.00002 0.00008 0.00006 2.03156 R13 2.02810 0.00000 0.00001 0.00001 0.00002 2.02811 R14 2.02324 0.00009 0.00017 0.00005 0.00022 2.02345 R15 2.02896 -0.00002 -0.00004 -0.00001 -0.00005 2.02891 A1 1.87066 -0.00011 -0.00041 -0.00091 -0.00132 1.86935 A2 1.87433 0.00006 0.00025 -0.00084 -0.00059 1.87374 A3 1.88629 0.00014 0.00083 -0.00013 0.00070 1.88700 A4 1.92327 0.00009 -0.00020 0.00079 0.00059 1.92386 A5 1.92632 0.00008 -0.00001 0.00098 0.00097 1.92729 A6 1.97869 -0.00026 -0.00044 -0.00003 -0.00047 1.97823 A7 1.89533 -0.00008 -0.00026 -0.00069 -0.00095 1.89438 A8 1.90037 0.00002 -0.00004 0.00025 0.00021 1.90058 A9 2.02995 -0.00003 0.00011 0.00043 0.00054 2.03048 A10 1.85223 -0.00004 -0.00029 -0.00070 -0.00099 1.85124 A11 1.88258 0.00011 0.00047 -0.00028 0.00019 1.88277 A12 1.89544 0.00001 -0.00003 0.00087 0.00085 1.89628 A13 1.99004 -0.00010 -0.00012 -0.00081 -0.00093 1.98911 A14 2.21882 0.00004 -0.00018 0.00062 0.00044 2.21926 A15 2.07425 0.00006 0.00029 0.00018 0.00046 2.07471 A16 2.01213 0.00003 0.00008 0.00006 0.00014 2.01227 A17 2.18342 -0.00013 -0.00020 -0.00032 -0.00052 2.18289 A18 2.08716 0.00010 0.00008 0.00034 0.00042 2.08759 A19 2.12792 -0.00002 -0.00007 -0.00003 -0.00011 2.12782 A20 2.12532 0.00006 0.00003 0.00037 0.00040 2.12572 A21 2.02994 -0.00004 0.00004 -0.00034 -0.00029 2.02965 A22 2.14065 0.00003 -0.00007 0.00026 0.00018 2.14084 A23 2.11204 0.00006 0.00004 0.00031 0.00035 2.11239 A24 2.03035 -0.00008 0.00005 -0.00057 -0.00052 2.02983 D1 -0.84015 0.00005 -0.00198 -0.00533 -0.00731 -0.84746 D2 1.16935 -0.00003 -0.00248 -0.00640 -0.00887 1.16048 D3 -2.96645 -0.00001 -0.00247 -0.00471 -0.00718 -2.97363 D4 1.19186 0.00000 -0.00243 -0.00647 -0.00890 1.18296 D5 -3.08183 -0.00008 -0.00293 -0.00753 -0.01046 -3.09229 D6 -0.93444 -0.00006 -0.00292 -0.00585 -0.00877 -0.94321 D7 -2.92254 -0.00002 -0.00292 -0.00459 -0.00751 -2.93004 D8 -0.91304 -0.00010 -0.00342 -0.00566 -0.00907 -0.92211 D9 1.23435 -0.00008 -0.00341 -0.00397 -0.00738 1.22697 D10 -1.32819 -0.00001 -0.00029 -0.00207 -0.00235 -1.33055 D11 1.77979 0.00002 -0.00166 0.00077 -0.00089 1.77891 D12 2.91446 -0.00001 -0.00028 -0.00144 -0.00172 2.91274 D13 -0.26074 0.00002 -0.00165 0.00140 -0.00025 -0.26099 D14 0.74732 0.00000 0.00032 -0.00322 -0.00290 0.74442 D15 -2.42788 0.00003 -0.00105 -0.00038 -0.00143 -2.42931 D16 3.13745 -0.00003 0.00456 0.00144 0.00600 -3.13973 D17 0.00980 -0.00002 0.00614 0.00186 0.00800 0.01780 D18 1.00444 0.00001 0.00445 0.00227 0.00672 1.01116 D19 -2.12321 0.00002 0.00603 0.00269 0.00872 -2.11449 D20 -0.99578 0.00000 0.00456 0.00280 0.00736 -0.98843 D21 2.15975 0.00000 0.00614 0.00322 0.00936 2.16911 D22 -0.03335 -0.00006 -0.00090 -0.00153 -0.00244 -0.03579 D23 3.12745 -0.00008 -0.00154 -0.00185 -0.00339 3.12406 D24 3.12278 -0.00006 0.00074 -0.00108 -0.00034 3.12244 D25 0.00040 -0.00007 0.00010 -0.00140 -0.00129 -0.00090 D26 0.03336 -0.00005 0.00036 -0.00233 -0.00197 0.03139 D27 -3.10765 -0.00005 0.00148 -0.00394 -0.00246 -3.11011 D28 3.14001 -0.00002 -0.00106 0.00061 -0.00045 3.13956 D29 -0.00100 -0.00002 0.00006 -0.00100 -0.00094 -0.00194 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.014775 0.001800 NO RMS Displacement 0.004688 0.001200 NO Predicted change in Energy=-2.478498D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484919 -0.655606 0.234582 2 1 0 -2.521896 -0.439015 1.299868 3 1 0 -1.771804 0.031829 -0.206008 4 6 0 -1.991923 -2.109260 0.077223 5 1 0 -1.106934 -2.243020 0.694875 6 1 0 -2.745412 -2.782512 0.480814 7 6 0 -1.649031 -2.553425 -1.327940 8 1 0 -1.311115 -3.574077 -1.394022 9 6 0 -3.864292 -0.425225 -0.340199 10 1 0 -4.585271 -1.196883 -0.129605 11 6 0 -4.230433 0.637558 -1.025138 12 1 0 -3.541989 1.430704 -1.254707 13 1 0 -5.233936 0.759992 -1.385438 14 6 0 -1.707516 -1.831114 -2.426303 15 1 0 -2.050245 -0.816705 -2.433248 16 1 0 -1.424307 -2.244075 -3.376035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087710 0.000000 3 H 1.084075 1.746996 0.000000 4 C 1.543022 2.136691 2.170929 0.000000 5 H 2.151881 2.371195 2.535464 1.087470 0.000000 6 H 2.156899 2.492546 3.056166 1.088071 1.738241 7 C 2.596518 3.483964 2.820877 1.513057 2.117074 8 H 3.542264 4.307162 3.824417 2.184891 2.485335 9 C 1.511992 2.119443 2.146022 2.552642 3.461037 10 H 2.199338 2.622074 3.071020 2.756929 3.724647 11 C 2.511172 3.079571 2.661341 3.710947 4.583930 12 H 2.772737 3.326002 2.488006 4.087552 4.819399 13 H 3.490770 4.000456 3.729294 4.569751 5.511617 14 C 3.011061 4.060235 2.899035 2.534935 3.205014 15 H 2.707806 3.781701 2.399612 2.824281 3.565019 16 H 4.084690 5.130986 3.917852 3.502193 4.083263 6 7 8 9 10 6 H 0.000000 7 C 2.127469 0.000000 8 H 2.489737 1.077164 0.000000 9 C 2.735463 3.226802 4.188619 0.000000 10 H 2.504378 3.449307 4.239091 1.076855 0.000000 11 C 4.021201 4.115544 5.137739 1.316323 2.071970 12 H 4.625771 4.411569 5.481244 2.093961 3.042779 13 H 4.714338 4.881965 5.845746 2.091216 2.413968 14 C 3.230126 1.315885 2.064136 3.313614 3.736113 15 H 3.583212 2.097350 3.037993 2.797298 3.446398 16 H 4.112240 2.083481 2.389581 4.298610 4.650550 11 12 13 14 15 11 C 0.000000 12 H 1.075053 0.000000 13 H 1.073231 1.824727 0.000000 14 C 3.797725 3.921401 4.498096 0.000000 15 H 2.975042 2.943656 3.704021 1.070765 0.000000 16 H 4.658849 4.742216 5.244060 1.073655 1.821546 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455876 -0.929136 0.505050 2 1 0 -0.852091 -1.926711 0.681033 3 1 0 -0.399694 -0.433941 1.467778 4 6 0 0.956774 -1.093864 -0.093449 5 1 0 1.510209 -1.803759 0.516754 6 1 0 0.871239 -1.546525 -1.079188 7 6 0 1.787596 0.165326 -0.209717 8 1 0 2.765123 0.006994 -0.633573 9 6 0 -1.412474 -0.197876 -0.409443 10 1 0 -1.366250 -0.483300 -1.446753 11 6 0 -2.288033 0.705366 -0.021815 12 1 0 -2.367410 1.016358 1.004207 13 1 0 -2.962743 1.172282 -0.713611 14 6 0 1.444727 1.380693 0.160255 15 1 0 0.483281 1.609700 0.572219 16 1 0 2.122052 2.205845 0.045846 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7043139 2.3958015 1.8675013 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 220.9025397579 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) = -231.689159882 A.U. after 9 cycles Convg = 0.4409D-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 -0.000078876 0.000051711 0.000151671 2 1 0.000023799 0.000018081 0.000045378 3 1 -0.000028236 -0.000041213 -0.000024051 4 6 -0.000004011 -0.000021184 -0.000044965 5 1 0.000033534 0.000006562 0.000014479 6 1 -0.000003227 0.000062568 -0.000014971 7 6 0.000042694 -0.000011605 -0.000049983 8 1 -0.000024773 -0.000005354 -0.000046210 9 6 0.000037440 -0.000039356 -0.000081157 10 1 0.000014001 0.000019728 -0.000002036 11 6 0.000002216 -0.000023327 -0.000057560 12 1 0.000005759 -0.000011510 0.000003025 13 1 -0.000008670 0.000021302 0.000036878 14 6 0.000044088 -0.000017468 0.000060882 15 1 -0.000038192 -0.000003132 0.000007567 16 1 -0.000017546 -0.000005803 0.000001051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151671 RMS 0.000040065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000081280 RMS 0.000030099 Search for a local minimum. Step number 10 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 8 9 10 DE= -2.52D-06 DEPred=-2.48D-06 R= 1.01D+00 SS= 1.41D+00 RLast= 3.27D-02 DXNew= 1.4270D+00 9.7986D-02 Trust test= 1.01D+00 RLast= 3.27D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00169 0.00256 0.00632 0.01315 0.01802 Eigenvalues --- 0.02678 0.02745 0.02887 0.03631 0.04268 Eigenvalues --- 0.05004 0.05119 0.05596 0.09358 0.09842 Eigenvalues --- 0.12645 0.13504 0.15026 0.15926 0.15979 Eigenvalues --- 0.16029 0.16066 0.16416 0.20985 0.22442 Eigenvalues --- 0.22638 0.25840 0.28424 0.29126 0.35792 Eigenvalues --- 0.36692 0.36867 0.37223 0.37230 0.37231 Eigenvalues --- 0.37234 0.37255 0.37362 0.37813 0.43610 Eigenvalues --- 0.54224 0.66986 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.68377960D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87392 0.19461 -0.08791 -0.04004 0.05942 Iteration 1 RMS(Cart)= 0.00111352 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05547 0.00005 0.00000 0.00006 0.00006 2.05554 R2 2.04861 -0.00003 -0.00011 0.00004 -0.00006 2.04854 R3 2.91589 0.00001 0.00005 0.00010 0.00015 2.91604 R4 2.85725 -0.00001 0.00013 -0.00022 -0.00009 2.85716 R5 2.05502 0.00003 -0.00005 0.00015 0.00010 2.05512 R6 2.05616 -0.00004 -0.00006 -0.00006 -0.00012 2.05603 R7 2.85926 0.00004 0.00009 0.00006 0.00014 2.85941 R8 2.03555 0.00000 -0.00002 0.00001 0.00000 2.03554 R9 2.48666 -0.00007 0.00001 -0.00006 -0.00006 2.48661 R10 2.03496 -0.00002 -0.00004 -0.00003 -0.00006 2.03490 R11 2.48749 0.00000 0.00006 -0.00002 0.00004 2.48753 R12 2.03156 -0.00001 -0.00003 0.00001 -0.00001 2.03154 R13 2.02811 0.00000 0.00000 0.00000 -0.00001 2.02810 R14 2.02345 0.00001 0.00000 -0.00002 -0.00002 2.02344 R15 2.02891 0.00000 -0.00002 0.00001 -0.00001 2.02891 A1 1.86935 0.00000 0.00009 0.00006 0.00015 1.86949 A2 1.87374 0.00004 0.00024 0.00004 0.00028 1.87402 A3 1.88700 0.00005 0.00041 0.00011 0.00052 1.88752 A4 1.92386 -0.00001 -0.00032 -0.00002 -0.00034 1.92352 A5 1.92729 0.00000 -0.00019 -0.00014 -0.00033 1.92696 A6 1.97823 -0.00007 -0.00017 -0.00004 -0.00021 1.97802 A7 1.89438 0.00001 -0.00003 0.00001 -0.00002 1.89436 A8 1.90058 -0.00003 -0.00002 -0.00037 -0.00039 1.90019 A9 2.03048 -0.00003 -0.00011 0.00019 0.00007 2.03056 A10 1.85124 0.00001 0.00019 -0.00003 0.00016 1.85140 A11 1.88277 0.00002 0.00005 0.00005 0.00010 1.88287 A12 1.89628 0.00002 -0.00005 0.00014 0.00009 1.89637 A13 1.98911 0.00008 0.00021 0.00005 0.00026 1.98937 A14 2.21926 -0.00008 -0.00025 0.00011 -0.00013 2.21913 A15 2.07471 0.00000 0.00004 -0.00015 -0.00011 2.07460 A16 2.01227 0.00000 0.00018 -0.00014 0.00004 2.01231 A17 2.18289 -0.00001 -0.00018 0.00010 -0.00009 2.18281 A18 2.08759 0.00000 -0.00001 0.00003 0.00003 2.08761 A19 2.12782 -0.00002 -0.00013 0.00001 -0.00012 2.12770 A20 2.12572 0.00001 -0.00004 0.00011 0.00007 2.12578 A21 2.02965 0.00001 0.00017 -0.00012 0.00005 2.02971 A22 2.14084 -0.00002 -0.00011 0.00003 -0.00008 2.14076 A23 2.11239 0.00001 -0.00010 0.00010 0.00000 2.11239 A24 2.02983 0.00001 0.00021 -0.00015 0.00005 2.02988 D1 -0.84746 0.00001 -0.00004 -0.00022 -0.00027 -0.84772 D2 1.16048 0.00001 0.00016 -0.00045 -0.00029 1.16018 D3 -2.97363 -0.00001 -0.00001 -0.00043 -0.00044 -2.97407 D4 1.18296 0.00002 0.00002 -0.00014 -0.00011 1.18285 D5 -3.09229 0.00002 0.00022 -0.00036 -0.00014 -3.09243 D6 -0.94321 0.00001 0.00006 -0.00035 -0.00029 -0.94350 D7 -2.93004 -0.00004 -0.00060 -0.00037 -0.00097 -2.93102 D8 -0.92211 -0.00004 -0.00041 -0.00060 -0.00100 -0.92311 D9 1.22697 -0.00006 -0.00057 -0.00058 -0.00115 1.22582 D10 -1.33055 0.00001 0.00156 0.00019 0.00174 -1.32880 D11 1.77891 0.00000 0.00121 -0.00013 0.00108 1.77999 D12 2.91274 -0.00002 0.00133 0.00012 0.00145 2.91419 D13 -0.26099 -0.00002 0.00098 -0.00019 0.00079 -0.26020 D14 0.74442 0.00005 0.00203 0.00029 0.00231 0.74673 D15 -2.42931 0.00004 0.00168 -0.00003 0.00165 -2.42766 D16 -3.13973 0.00002 0.00023 0.00130 0.00153 -3.13821 D17 0.01780 0.00000 0.00040 0.00004 0.00044 0.01824 D18 1.01116 0.00002 0.00030 0.00111 0.00142 1.01258 D19 -2.11449 -0.00001 0.00048 -0.00015 0.00033 -2.11416 D20 -0.98843 -0.00002 0.00008 0.00105 0.00113 -0.98730 D21 2.16911 -0.00004 0.00025 -0.00021 0.00004 2.16915 D22 -0.03579 -0.00002 -0.00006 -0.00029 -0.00035 -0.03614 D23 3.12406 0.00003 0.00004 0.00086 0.00090 3.12497 D24 3.12244 -0.00004 0.00012 -0.00161 -0.00149 3.12095 D25 -0.00090 0.00000 0.00022 -0.00046 -0.00024 -0.00113 D26 0.03139 0.00001 0.00029 -0.00010 0.00019 0.03158 D27 -3.11011 0.00004 0.00061 0.00061 0.00121 -3.10890 D28 3.13956 0.00000 -0.00007 -0.00043 -0.00050 3.13906 D29 -0.00194 0.00003 0.00025 0.00028 0.00053 -0.00142 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003249 0.001800 NO RMS Displacement 0.001114 0.001200 YES Predicted change in Energy=-3.245488D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485101 -0.655716 0.235392 2 1 0 -2.522269 -0.439285 1.300738 3 1 0 -1.772095 0.031827 -0.205125 4 6 0 -1.991577 -2.109210 0.077443 5 1 0 -1.106353 -2.242826 0.694880 6 1 0 -2.744909 -2.782494 0.481097 7 6 0 -1.649027 -2.552994 -1.328007 8 1 0 -1.312137 -3.573929 -1.394888 9 6 0 -3.864116 -0.425657 -0.340255 10 1 0 -4.585509 -1.196635 -0.128757 11 6 0 -4.229648 0.636588 -1.026389 12 1 0 -3.540757 1.429203 -1.256426 13 1 0 -5.233186 0.759504 -1.386411 14 6 0 -1.707820 -1.830235 -2.426023 15 1 0 -2.050849 -0.815932 -2.432412 16 1 0 -1.425671 -2.243042 -3.376134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087743 0.000000 3 H 1.084042 1.747092 0.000000 4 C 1.543100 2.136992 2.170727 0.000000 5 H 2.151974 2.371633 2.535206 1.087522 0.000000 6 H 2.156630 2.492390 3.055760 1.088006 1.738335 7 C 2.596709 3.484339 2.820870 1.513134 2.117256 8 H 3.542545 4.307762 3.824732 2.185132 2.486225 9 C 1.511946 2.119811 2.145718 2.552494 3.461050 10 H 2.199298 2.621830 3.070870 2.757497 3.725240 11 C 2.511093 3.080287 2.660785 3.710365 4.583532 12 H 2.772511 3.326808 2.487179 4.086506 4.818476 13 H 3.490712 4.000867 3.728821 4.569510 5.511489 14 C 3.011111 4.060396 2.898929 2.534894 3.205001 15 H 2.707660 3.781601 2.399417 2.824084 3.564836 16 H 4.084742 5.131199 3.917950 3.502193 4.083518 6 7 8 9 10 6 H 0.000000 7 C 2.127554 0.000000 8 H 2.489684 1.077162 0.000000 9 C 2.735311 3.226118 4.187656 0.000000 10 H 2.504931 3.449758 4.239054 1.076822 0.000000 11 C 4.020831 4.113880 5.135768 1.316343 2.071976 12 H 4.625014 4.409269 5.478800 2.093904 3.042724 13 H 4.714325 4.880805 5.844087 2.091268 2.414055 14 C 3.230124 1.315856 2.064043 3.312534 3.736304 15 H 3.582963 2.097273 3.037878 2.795957 3.446195 16 H 4.112132 2.083454 2.389453 4.297146 4.650269 11 12 13 14 15 11 C 0.000000 12 H 1.075047 0.000000 13 H 1.073226 1.824749 0.000000 14 C 3.795234 3.918105 4.496193 0.000000 15 H 2.972184 2.939966 3.701809 1.070757 0.000000 16 H 4.655734 4.738369 5.241322 1.073652 1.821566 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455896 -0.930069 0.504803 2 1 0 -0.851890 -1.927818 0.680501 3 1 0 -0.399908 -0.434972 1.467555 4 6 0 0.957089 -1.093872 -0.093363 5 1 0 1.510830 -1.803472 0.517000 6 1 0 0.871686 -1.546563 -1.079027 7 6 0 1.787170 0.165898 -0.209630 8 1 0 2.764392 0.008642 -0.634583 9 6 0 -1.412095 -0.198205 -0.409550 10 1 0 -1.366843 -0.484260 -1.446695 11 6 0 -2.286795 0.705823 -0.021746 12 1 0 -2.365382 1.017037 1.004263 13 1 0 -2.962100 1.172458 -0.713142 14 6 0 1.443460 1.380933 0.160546 15 1 0 0.481765 1.609155 0.572345 16 1 0 2.119857 2.206743 0.045425 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7012598 2.3976445 1.8682612 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 220.9158336267 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) = -231.689160159 A.U. after 8 cycles Convg = 0.5380D-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 0.000012263 0.000005889 -0.000000083 2 1 -0.000006211 -0.000000908 0.000001846 3 1 0.000000208 -0.000000196 0.000000100 4 6 0.000033408 0.000004485 0.000004285 5 1 -0.000001054 -0.000000499 -0.000002935 6 1 -0.000004399 -0.000003973 -0.000010018 7 6 -0.000049731 -0.000021145 -0.000011215 8 1 0.000026212 0.000010754 -0.000003846 9 6 -0.000012505 0.000040995 0.000006926 10 1 -0.000000893 -0.000006398 -0.000012288 11 6 -0.000005261 -0.000013705 0.000027960 12 1 0.000004230 -0.000006775 -0.000012362 13 1 0.000003633 -0.000005827 -0.000010327 14 6 -0.000028494 -0.000015923 0.000019472 15 1 0.000018071 0.000008407 0.000000696 16 1 0.000010522 0.000004820 0.000001789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049731 RMS 0.000015011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024700 RMS 0.000008904 Search for a local minimum. Step number 11 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 8 9 10 11 DE= -2.78D-07 DEPred=-3.25D-07 R= 8.55D-01 Trust test= 8.55D-01 RLast= 5.57D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00178 0.00245 0.00627 0.01466 0.01808 Eigenvalues --- 0.02681 0.02842 0.03335 0.03653 0.04287 Eigenvalues --- 0.05014 0.05161 0.05465 0.09408 0.09960 Eigenvalues --- 0.12680 0.13571 0.15046 0.15827 0.15987 Eigenvalues --- 0.16041 0.16080 0.16204 0.20981 0.22104 Eigenvalues --- 0.22554 0.25730 0.28413 0.29463 0.35834 Eigenvalues --- 0.36684 0.36909 0.37223 0.37230 0.37232 Eigenvalues --- 0.37234 0.37258 0.37357 0.37805 0.43446 Eigenvalues --- 0.54274 0.66561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.97366308D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.79357 0.22689 -0.01946 -0.02269 0.02170 Iteration 1 RMS(Cart)= 0.00060528 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05554 0.00000 -0.00003 0.00005 0.00002 2.05555 R2 2.04854 0.00000 0.00001 -0.00001 -0.00001 2.04854 R3 2.91604 0.00001 0.00001 0.00006 0.00007 2.91611 R4 2.85716 0.00001 0.00003 -0.00003 0.00000 2.85716 R5 2.05512 0.00000 -0.00002 0.00003 0.00001 2.05513 R6 2.05603 0.00000 0.00001 -0.00002 -0.00001 2.05602 R7 2.85941 -0.00001 -0.00002 0.00002 0.00000 2.85941 R8 2.03554 0.00000 -0.00001 0.00001 0.00000 2.03554 R9 2.48661 -0.00002 0.00002 -0.00006 -0.00004 2.48657 R10 2.03490 0.00000 0.00000 0.00000 0.00000 2.03490 R11 2.48753 -0.00002 0.00001 -0.00004 -0.00003 2.48750 R12 2.03154 0.00000 0.00000 0.00000 0.00000 2.03155 R13 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 R14 2.02344 0.00000 -0.00001 0.00002 0.00000 2.02344 R15 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A1 1.86949 0.00000 -0.00001 0.00006 0.00005 1.86955 A2 1.87402 0.00001 -0.00005 0.00010 0.00005 1.87407 A3 1.88752 0.00000 -0.00005 0.00009 0.00004 1.88755 A4 1.92352 0.00000 0.00002 -0.00007 -0.00006 1.92347 A5 1.92696 0.00000 0.00006 -0.00010 -0.00004 1.92691 A6 1.97802 -0.00001 0.00002 -0.00006 -0.00003 1.97799 A7 1.89436 0.00000 -0.00003 0.00006 0.00003 1.89439 A8 1.90019 0.00001 0.00010 -0.00016 -0.00006 1.90013 A9 2.03056 -0.00001 -0.00005 0.00006 0.00001 2.03057 A10 1.85140 0.00000 0.00004 0.00000 0.00004 1.85144 A11 1.88287 0.00001 -0.00009 0.00015 0.00006 1.88294 A12 1.89637 -0.00001 0.00003 -0.00011 -0.00008 1.89630 A13 1.98937 0.00002 -0.00001 0.00007 0.00007 1.98943 A14 2.21913 -0.00002 -0.00001 -0.00004 -0.00005 2.21908 A15 2.07460 0.00000 0.00002 -0.00005 -0.00003 2.07457 A16 2.01231 0.00000 0.00007 -0.00008 -0.00001 2.01229 A17 2.18281 0.00001 -0.00006 0.00011 0.00004 2.18285 A18 2.08761 -0.00001 0.00001 -0.00002 -0.00002 2.08760 A19 2.12770 0.00000 -0.00003 0.00001 -0.00001 2.12768 A20 2.12578 0.00000 -0.00001 0.00003 0.00002 2.12580 A21 2.02971 0.00000 0.00003 -0.00004 0.00000 2.02970 A22 2.14076 0.00000 0.00000 0.00002 0.00002 2.14078 A23 2.11239 0.00000 -0.00003 0.00003 0.00000 2.11239 A24 2.02988 0.00000 0.00003 -0.00004 -0.00001 2.02987 D1 -0.84772 0.00000 -0.00009 0.00001 -0.00008 -0.84781 D2 1.16018 0.00000 -0.00001 -0.00004 -0.00005 1.16013 D3 -2.97407 -0.00001 0.00007 -0.00027 -0.00020 -2.97427 D4 1.18285 0.00000 -0.00012 0.00010 -0.00002 1.18283 D5 -3.09243 0.00001 -0.00004 0.00005 0.00001 -3.09242 D6 -0.94350 0.00000 0.00005 -0.00018 -0.00014 -0.94364 D7 -2.93102 0.00000 -0.00001 -0.00013 -0.00014 -2.93116 D8 -0.92311 0.00000 0.00007 -0.00019 -0.00011 -0.92323 D9 1.22582 -0.00001 0.00016 -0.00042 -0.00026 1.22556 D10 -1.32880 0.00000 0.00019 0.00033 0.00052 -1.32828 D11 1.77999 0.00001 0.00059 0.00050 0.00109 1.78108 D12 2.91419 -0.00001 0.00020 0.00026 0.00046 2.91465 D13 -0.26020 0.00001 0.00060 0.00043 0.00103 -0.25917 D14 0.74673 0.00000 0.00011 0.00048 0.00059 0.74732 D15 -2.42766 0.00001 0.00051 0.00065 0.00116 -2.42649 D16 -3.13821 -0.00001 -0.00069 0.00024 -0.00045 -3.13866 D17 0.01824 0.00001 -0.00058 0.00090 0.00032 0.01856 D18 1.01258 -0.00001 -0.00055 0.00001 -0.00054 1.01204 D19 -2.11416 0.00001 -0.00044 0.00066 0.00022 -2.11394 D20 -0.98730 -0.00001 -0.00057 -0.00002 -0.00059 -0.98788 D21 2.16915 0.00000 -0.00046 0.00064 0.00018 2.16933 D22 -0.03614 0.00001 0.00005 -0.00009 -0.00004 -0.03618 D23 3.12497 -0.00002 -0.00009 -0.00054 -0.00063 3.12433 D24 3.12095 0.00002 0.00017 0.00060 0.00076 3.12171 D25 -0.00113 0.00000 0.00003 0.00014 0.00017 -0.00096 D26 0.03158 0.00001 -0.00014 0.00016 0.00002 0.03160 D27 -3.10890 -0.00002 -0.00050 0.00001 -0.00049 -3.10939 D28 3.13906 0.00002 0.00028 0.00034 0.00062 3.13969 D29 -0.00142 0.00000 -0.00008 0.00019 0.00011 -0.00131 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002395 0.001800 NO RMS Displacement 0.000605 0.001200 YES Predicted change in Energy=-5.681762D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485088 -0.655744 0.235751 2 1 0 -2.522168 -0.439455 1.301139 3 1 0 -1.772109 0.031814 -0.204778 4 6 0 -1.991597 -2.109254 0.077481 5 1 0 -1.106259 -2.243010 0.694736 6 1 0 -2.744915 -2.782538 0.481146 7 6 0 -1.649442 -2.552881 -1.328115 8 1 0 -1.312149 -3.573669 -1.395220 9 6 0 -3.864122 -0.425580 -0.339810 10 1 0 -4.585650 -1.196332 -0.127951 11 6 0 -4.229379 0.636192 -1.026789 12 1 0 -3.540206 1.428310 -1.257693 13 1 0 -5.232834 0.759003 -1.387078 14 6 0 -1.708243 -1.829864 -2.425937 15 1 0 -2.051005 -0.815468 -2.432047 16 1 0 -1.425859 -2.242360 -3.376114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087753 0.000000 3 H 1.084039 1.747131 0.000000 4 C 1.543138 2.137071 2.170718 0.000000 5 H 2.152034 2.371778 2.535213 1.087528 0.000000 6 H 2.156613 2.492397 3.055719 1.088000 1.738362 7 C 2.596750 3.484421 2.820918 1.513134 2.117308 8 H 3.542617 4.307875 3.824686 2.185179 2.486153 9 C 1.511946 2.119846 2.145684 2.552497 3.461090 10 H 2.199289 2.621663 3.070872 2.757669 3.725387 11 C 2.511107 3.080720 2.660667 3.710061 4.583375 12 H 2.772531 3.327547 2.486966 4.085981 4.818160 13 H 3.490729 4.001315 3.728707 4.569185 5.511320 14 C 3.011084 4.060394 2.898874 2.534847 3.204945 15 H 2.707598 3.781541 2.399249 2.824029 3.564715 16 H 4.084713 5.131184 3.917796 3.502155 4.083376 6 7 8 9 10 6 H 0.000000 7 C 2.127493 0.000000 8 H 2.489870 1.077162 0.000000 9 C 2.735296 3.225982 4.187711 0.000000 10 H 2.505065 3.449917 4.239517 1.076822 0.000000 11 C 4.020599 4.113035 5.135066 1.316326 2.071952 12 H 4.624639 4.407928 5.477494 2.093881 3.042699 13 H 4.714076 4.879831 5.843277 2.091263 2.414039 14 C 3.230078 1.315836 2.064007 3.312363 3.736518 15 H 3.582955 2.097265 3.037860 2.795865 3.446496 16 H 4.112195 2.083438 2.389405 4.297087 4.650700 11 12 13 14 15 11 C 0.000000 12 H 1.075047 0.000000 13 H 1.073225 1.824747 0.000000 14 C 3.794097 3.916194 4.494908 0.000000 15 H 2.971090 2.937919 3.700669 1.070758 0.000000 16 H 4.654579 4.736242 5.239990 1.073652 1.821562 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455856 -0.930399 0.504856 2 1 0 -0.851671 -1.928234 0.680532 3 1 0 -0.399907 -0.435282 1.467596 4 6 0 0.957187 -1.093854 -0.093364 5 1 0 1.511160 -1.803296 0.516983 6 1 0 0.871802 -1.546562 -1.079016 7 6 0 1.786891 0.166146 -0.209837 8 1 0 2.764318 0.009124 -0.634404 9 6 0 -1.412182 -0.198627 -0.409437 10 1 0 -1.367249 -0.484982 -1.446513 11 6 0 -2.286211 0.706092 -0.021790 12 1 0 -2.364083 1.018037 1.004052 13 1 0 -2.961344 1.172942 -0.713209 14 6 0 1.442917 1.381032 0.160511 15 1 0 0.481268 1.608950 0.572588 16 1 0 2.119233 2.206962 0.045764 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6997825 2.3984472 1.8685871 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 220.9212321855 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) = -231.689160195 A.U. after 7 cycles Convg = 0.7943D-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 0.000015309 0.000006598 -0.000004601 2 1 -0.000000711 -0.000005402 -0.000006827 3 1 0.000002610 0.000005713 0.000005549 4 6 -0.000011710 -0.000002719 0.000009643 5 1 -0.000005133 0.000000507 -0.000011710 6 1 -0.000003283 -0.000007767 0.000003868 7 6 0.000022436 0.000000886 0.000012798 8 1 -0.000007318 0.000000319 0.000000345 9 6 -0.000001702 -0.000001310 -0.000013078 10 1 -0.000006725 0.000002831 0.000008859 11 6 0.000001348 -0.000007046 -0.000002634 12 1 -0.000002587 0.000004771 0.000005877 13 1 -0.000000029 -0.000000830 0.000000891 14 6 0.000005513 0.000009250 -0.000003502 15 1 -0.000001446 -0.000004962 -0.000003805 16 1 -0.000006571 -0.000000841 -0.000001673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022436 RMS 0.000006925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010888 RMS 0.000004376 Search for a local minimum. Step number 12 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 8 9 10 11 12 DE= -3.59D-08 DEPred=-5.68D-08 R= 6.32D-01 Trust test= 6.32D-01 RLast= 2.71D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00181 0.00235 0.00595 0.01660 0.01801 Eigenvalues --- 0.02764 0.02836 0.03607 0.04236 0.04437 Eigenvalues --- 0.05010 0.05274 0.05588 0.09404 0.10023 Eigenvalues --- 0.12689 0.13615 0.15077 0.15804 0.15985 Eigenvalues --- 0.16015 0.16101 0.16214 0.21035 0.21743 Eigenvalues --- 0.22581 0.25462 0.28465 0.29435 0.35676 Eigenvalues --- 0.36707 0.37192 0.37221 0.37227 0.37231 Eigenvalues --- 0.37235 0.37300 0.37393 0.38103 0.42359 Eigenvalues --- 0.54392 0.64809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.72555216D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.73873 0.24308 0.01910 -0.00607 0.00516 Iteration 1 RMS(Cart)= 0.00006885 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05555 -0.00001 -0.00001 -0.00001 -0.00001 2.05554 R2 2.04854 0.00000 0.00001 0.00000 0.00000 2.04854 R3 2.91611 0.00000 -0.00002 0.00002 0.00000 2.91611 R4 2.85716 0.00001 0.00000 0.00003 0.00003 2.85719 R5 2.05513 -0.00001 -0.00001 -0.00002 -0.00003 2.05510 R6 2.05602 0.00001 0.00001 0.00001 0.00002 2.05604 R7 2.85941 0.00000 0.00000 -0.00001 -0.00001 2.85940 R8 2.03554 0.00000 0.00000 0.00000 0.00000 2.03554 R9 2.48657 0.00001 0.00001 0.00000 0.00001 2.48658 R10 2.03490 0.00000 0.00000 0.00001 0.00001 2.03491 R11 2.48750 0.00000 0.00001 -0.00001 -0.00001 2.48749 R12 2.03155 0.00000 0.00000 0.00000 0.00000 2.03155 R13 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 R14 2.02344 0.00000 0.00000 0.00000 -0.00001 2.02343 R15 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 A1 1.86955 0.00000 -0.00001 0.00000 -0.00002 1.86953 A2 1.87407 0.00000 -0.00002 -0.00003 -0.00005 1.87402 A3 1.88755 0.00000 -0.00003 -0.00001 -0.00004 1.88751 A4 1.92347 0.00001 0.00002 0.00004 0.00006 1.92353 A5 1.92691 0.00000 0.00002 0.00004 0.00006 1.92697 A6 1.97799 0.00000 0.00002 -0.00003 -0.00001 1.97797 A7 1.89439 0.00000 -0.00001 0.00000 -0.00001 1.89438 A8 1.90013 0.00000 0.00002 0.00002 0.00005 1.90017 A9 2.03057 0.00000 0.00000 0.00000 0.00000 2.03057 A10 1.85144 0.00000 -0.00001 0.00002 0.00000 1.85144 A11 1.88294 -0.00001 -0.00002 -0.00004 -0.00006 1.88288 A12 1.89630 0.00000 0.00002 -0.00001 0.00001 1.89630 A13 1.98943 0.00000 -0.00002 0.00002 -0.00001 1.98943 A14 2.21908 0.00001 0.00002 -0.00001 0.00001 2.21909 A15 2.07457 0.00000 0.00000 0.00000 0.00000 2.07457 A16 2.01229 0.00000 0.00000 0.00000 0.00000 2.01229 A17 2.18285 0.00001 0.00000 0.00003 0.00002 2.18287 A18 2.08760 0.00000 0.00000 -0.00003 -0.00002 2.08757 A19 2.12768 0.00000 0.00001 0.00001 0.00001 2.12770 A20 2.12580 0.00000 0.00000 -0.00001 -0.00001 2.12579 A21 2.02970 0.00000 0.00000 0.00000 0.00000 2.02970 A22 2.14078 0.00000 0.00000 0.00002 0.00002 2.14079 A23 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A24 2.02987 0.00000 0.00000 -0.00001 -0.00002 2.02985 D1 -0.84781 0.00000 0.00003 -0.00012 -0.00009 -0.84790 D2 1.16013 0.00000 0.00003 -0.00009 -0.00006 1.16007 D3 -2.97427 0.00000 0.00007 -0.00008 -0.00001 -2.97428 D4 1.18283 0.00000 0.00002 -0.00013 -0.00011 1.18272 D5 -3.09242 0.00000 0.00001 -0.00009 -0.00008 -3.09250 D6 -0.94364 0.00000 0.00005 -0.00008 -0.00003 -0.94367 D7 -2.93116 0.00000 0.00008 -0.00007 0.00001 -2.93116 D8 -0.92323 0.00000 0.00007 -0.00003 0.00003 -0.92319 D9 1.22556 0.00001 0.00011 -0.00002 0.00008 1.22564 D10 -1.32828 0.00000 -0.00013 0.00036 0.00023 -1.32805 D11 1.78108 0.00000 -0.00028 0.00033 0.00005 1.78113 D12 2.91465 0.00000 -0.00010 0.00035 0.00024 2.91489 D13 -0.25917 0.00000 -0.00026 0.00032 0.00006 -0.25911 D14 0.74732 0.00000 -0.00016 0.00029 0.00013 0.74746 D15 -2.42649 -0.00001 -0.00032 0.00026 -0.00006 -2.42655 D16 -3.13866 0.00000 -0.00007 0.00013 0.00006 -3.13860 D17 0.01856 0.00000 -0.00025 0.00009 -0.00016 0.01840 D18 1.01204 0.00000 -0.00005 0.00016 0.00011 1.01215 D19 -2.11394 0.00000 -0.00023 0.00012 -0.00011 -2.11404 D20 -0.98788 0.00001 -0.00003 0.00016 0.00013 -0.98775 D21 2.16933 0.00000 -0.00021 0.00012 -0.00009 2.16924 D22 -0.03618 0.00000 0.00003 0.00007 0.00010 -0.03608 D23 3.12433 0.00001 0.00014 0.00010 0.00024 3.12457 D24 3.12171 -0.00001 -0.00016 0.00003 -0.00013 3.12158 D25 -0.00096 0.00000 -0.00005 0.00006 0.00001 -0.00095 D26 0.03160 0.00000 -0.00002 -0.00002 -0.00004 0.03157 D27 -3.10939 0.00000 0.00012 -0.00005 0.00007 -3.10932 D28 3.13969 -0.00001 -0.00018 -0.00005 -0.00023 3.13945 D29 -0.00131 0.00000 -0.00004 -0.00008 -0.00013 -0.00144 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000196 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-7.365255D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0878 -DE/DX = 0.0 ! ! R2 R(1,3) 1.084 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5431 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5119 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0875 -DE/DX = 0.0 ! ! R6 R(4,6) 1.088 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5131 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0772 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3158 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3163 -DE/DX = 0.0 ! ! R12 R(11,12) 1.075 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0732 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0708 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0737 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.1171 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.3764 -DE/DX = 0.0 ! ! A3 A(2,1,9) 108.1489 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.2065 -DE/DX = 0.0 ! ! A5 A(3,1,9) 110.404 -DE/DX = 0.0 ! ! A6 A(4,1,9) 113.3302 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.5406 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.8692 -DE/DX = 0.0 ! ! A9 A(1,4,7) 116.343 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.0795 -DE/DX = 0.0 ! ! A11 A(5,4,7) 107.8844 -DE/DX = 0.0 ! ! A12 A(6,4,7) 108.6497 -DE/DX = 0.0 ! ! A13 A(4,7,8) 113.9862 -DE/DX = 0.0 ! ! A14 A(4,7,14) 127.1439 -DE/DX = 0.0 ! ! A15 A(8,7,14) 118.8641 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.2959 -DE/DX = 0.0 ! ! A17 A(1,9,11) 125.0683 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6105 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.9071 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.7995 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2934 -DE/DX = 0.0 ! ! A22 A(7,14,15) 122.6575 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.0312 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3031 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -48.5757 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 66.4705 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -170.4132 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 67.771 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -177.1828 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -54.0665 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -167.9431 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -52.8969 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 70.2193 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -76.1051 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 102.0486 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 166.997 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -14.8493 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 42.8185 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -139.0278 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -179.8317 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) 1.0633 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 57.9854 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) -121.1196 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -56.6015 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) 124.2935 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) -2.0729 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) 179.0112 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 178.8609 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -0.0551 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) 1.8108 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) -178.155 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 179.8907 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.075 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485088 -0.655744 0.235751 2 1 0 -2.522168 -0.439455 1.301139 3 1 0 -1.772109 0.031814 -0.204778 4 6 0 -1.991597 -2.109254 0.077481 5 1 0 -1.106259 -2.243010 0.694736 6 1 0 -2.744915 -2.782538 0.481146 7 6 0 -1.649442 -2.552881 -1.328115 8 1 0 -1.312149 -3.573669 -1.395220 9 6 0 -3.864122 -0.425580 -0.339810 10 1 0 -4.585650 -1.196332 -0.127951 11 6 0 -4.229379 0.636192 -1.026789 12 1 0 -3.540206 1.428310 -1.257693 13 1 0 -5.232834 0.759003 -1.387078 14 6 0 -1.708243 -1.829864 -2.425937 15 1 0 -2.051005 -0.815468 -2.432047 16 1 0 -1.425859 -2.242360 -3.376114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087753 0.000000 3 H 1.084039 1.747131 0.000000 4 C 1.543138 2.137071 2.170718 0.000000 5 H 2.152034 2.371778 2.535213 1.087528 0.000000 6 H 2.156613 2.492397 3.055719 1.088000 1.738362 7 C 2.596750 3.484421 2.820918 1.513134 2.117308 8 H 3.542617 4.307875 3.824686 2.185179 2.486153 9 C 1.511946 2.119846 2.145684 2.552497 3.461090 10 H 2.199289 2.621663 3.070872 2.757669 3.725387 11 C 2.511107 3.080720 2.660667 3.710061 4.583375 12 H 2.772531 3.327547 2.486966 4.085981 4.818160 13 H 3.490729 4.001315 3.728707 4.569185 5.511320 14 C 3.011084 4.060394 2.898874 2.534847 3.204945 15 H 2.707598 3.781541 2.399249 2.824029 3.564715 16 H 4.084713 5.131184 3.917796 3.502155 4.083376 6 7 8 9 10 6 H 0.000000 7 C 2.127493 0.000000 8 H 2.489870 1.077162 0.000000 9 C 2.735296 3.225982 4.187711 0.000000 10 H 2.505065 3.449917 4.239517 1.076822 0.000000 11 C 4.020599 4.113035 5.135066 1.316326 2.071952 12 H 4.624639 4.407928 5.477494 2.093881 3.042699 13 H 4.714076 4.879831 5.843277 2.091263 2.414039 14 C 3.230078 1.315836 2.064007 3.312363 3.736518 15 H 3.582955 2.097265 3.037860 2.795865 3.446496 16 H 4.112195 2.083438 2.389405 4.297087 4.650700 11 12 13 14 15 11 C 0.000000 12 H 1.075047 0.000000 13 H 1.073225 1.824747 0.000000 14 C 3.794097 3.916194 4.494908 0.000000 15 H 2.971090 2.937919 3.700669 1.070758 0.000000 16 H 4.654579 4.736242 5.239990 1.073652 1.821562 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455856 -0.930399 0.504856 2 1 0 -0.851671 -1.928234 0.680532 3 1 0 -0.399907 -0.435282 1.467596 4 6 0 0.957187 -1.093854 -0.093364 5 1 0 1.511160 -1.803296 0.516983 6 1 0 0.871802 -1.546562 -1.079016 7 6 0 1.786891 0.166146 -0.209837 8 1 0 2.764318 0.009124 -0.634404 9 6 0 -1.412182 -0.198627 -0.409437 10 1 0 -1.367249 -0.484982 -1.446513 11 6 0 -2.286211 0.706092 -0.021790 12 1 0 -2.364083 1.018037 1.004052 13 1 0 -2.961344 1.172942 -0.713209 14 6 0 1.442917 1.381032 0.160511 15 1 0 0.481268 1.608950 0.572588 16 1 0 2.119233 2.206962 0.045764 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6997825 2.3984472 1.8685871 ********************************************************************** 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 -- -11.17270 -11.17042 -11.16953 -11.16832 -11.15539 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97694 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65624 -0.63295 -0.61760 Alpha occ. eigenvalues -- -0.57448 -0.55081 -0.54386 -0.48577 -0.47725 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35145 Alpha virt. eigenvalues -- 0.18784 0.19986 0.27426 0.29064 0.30542 Alpha virt. eigenvalues -- 0.32661 0.34767 0.35551 0.36305 0.37387 Alpha virt. eigenvalues -- 0.39140 0.39763 0.42512 0.50952 0.52383 Alpha virt. eigenvalues -- 0.59567 0.61771 0.87420 0.88869 0.92700 Alpha virt. eigenvalues -- 0.96031 0.97487 1.02561 1.02892 1.05968 Alpha virt. eigenvalues -- 1.08892 1.09458 1.11624 1.12303 1.14122 Alpha virt. eigenvalues -- 1.20392 1.23739 1.29959 1.34394 1.34919 Alpha virt. eigenvalues -- 1.37244 1.37801 1.39578 1.41214 1.43921 Alpha virt. eigenvalues -- 1.45568 1.48265 1.57861 1.63415 1.67194 Alpha virt. eigenvalues -- 1.73034 1.77556 2.02163 2.05145 2.26907 Alpha virt. eigenvalues -- 2.57191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.445802 0.388921 0.390941 0.254146 -0.040383 -0.043160 2 H 0.388921 0.501103 -0.023216 -0.046780 -0.002448 -0.000899 3 H 0.390941 -0.023216 0.491493 -0.039272 -0.001615 0.003139 4 C 0.254146 -0.046780 -0.039272 5.439348 0.388655 0.382858 5 H -0.040383 -0.002448 -0.001615 0.388655 0.507667 -0.029127 6 H -0.043160 -0.000899 0.003139 0.382858 -0.029127 0.519219 7 C -0.071126 0.003429 -0.001168 0.263895 -0.050219 -0.049254 8 H 0.002197 -0.000030 0.000004 -0.042546 -0.000553 -0.000601 9 C 0.264607 -0.050410 -0.049055 -0.084690 0.003670 -0.002435 10 H -0.040461 0.000518 0.002113 -0.000978 -0.000016 0.002456 11 C -0.079104 -0.000594 0.001948 0.001827 -0.000045 0.000102 12 H -0.001588 0.000127 0.002022 0.000025 0.000000 0.000003 13 H 0.002574 -0.000070 0.000043 -0.000067 0.000000 0.000000 14 C -0.002011 -0.000061 0.001618 -0.069263 0.000785 0.001096 15 H -0.001658 0.000124 0.000411 -0.003630 0.000054 0.000062 16 H -0.000003 0.000000 -0.000025 0.002569 -0.000055 -0.000053 7 8 9 10 11 12 1 C -0.071126 0.002197 0.264607 -0.040461 -0.079104 -0.001588 2 H 0.003429 -0.000030 -0.050410 0.000518 -0.000594 0.000127 3 H -0.001168 0.000004 -0.049055 0.002113 0.001948 0.002022 4 C 0.263895 -0.042546 -0.084690 -0.000978 0.001827 0.000025 5 H -0.050219 -0.000553 0.003670 -0.000016 -0.000045 0.000000 6 H -0.049254 -0.000601 -0.002435 0.002456 0.000102 0.000003 7 C 5.253994 0.404302 0.004363 0.000289 0.000093 -0.000004 8 H 0.404302 0.466372 -0.000058 -0.000009 0.000000 0.000000 9 C 0.004363 -0.000058 5.271408 0.398270 0.546560 -0.055826 10 H 0.000289 -0.000009 0.398270 0.456231 -0.039811 0.002297 11 C 0.000093 0.000000 0.546560 -0.039811 5.197731 0.400341 12 H -0.000004 0.000000 -0.055826 0.002297 0.400341 0.472052 13 H 0.000000 0.000000 -0.050904 -0.002192 0.396761 -0.021718 14 C 0.547552 -0.045006 -0.003298 -0.000007 -0.001603 -0.000025 15 H -0.048627 0.002184 0.001550 0.000087 0.002509 0.000276 16 H -0.052785 -0.002799 0.000031 0.000000 0.000015 0.000000 13 14 15 16 1 C 0.002574 -0.002011 -0.001658 -0.000003 2 H -0.000070 -0.000061 0.000124 0.000000 3 H 0.000043 0.001618 0.000411 -0.000025 4 C -0.000067 -0.069263 -0.003630 0.002569 5 H 0.000000 0.000785 0.000054 -0.000055 6 H 0.000000 0.001096 0.000062 -0.000053 7 C 0.000000 0.547552 -0.048627 -0.052785 8 H 0.000000 -0.045006 0.002184 -0.002799 9 C -0.050904 -0.003298 0.001550 0.000031 10 H -0.002192 -0.000007 0.000087 0.000000 11 C 0.396761 -0.001603 0.002509 0.000015 12 H -0.021718 -0.000025 0.000276 0.000000 13 H 0.465347 0.000009 0.000011 0.000000 14 C 0.000009 5.207971 0.394869 0.396976 15 H 0.000011 0.394869 0.450778 -0.021074 16 H 0.000000 0.396976 -0.021074 0.469743 Mulliken atomic charges: 1 1 C -0.469695 2 H 0.230287 3 H 0.220622 4 C -0.446098 5 H 0.223628 6 H 0.216592 7 C -0.204735 8 H 0.216545 9 C -0.193782 10 H 0.221213 11 C -0.426731 12 H 0.202018 13 H 0.210204 14 C -0.429602 15 H 0.222074 16 H 0.207461 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018787 4 C -0.005878 7 C 0.011810 9 C 0.027431 11 C -0.014509 14 C -0.000067 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 702.2690 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1283 Y= -0.5196 Z= -0.0289 Tot= 0.5360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0985 YY= -37.8973 ZZ= -38.9862 XY= -1.4900 XZ= -0.7024 YZ= 0.9618 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4378 YY= 0.7634 ZZ= -0.3256 XY= -1.4900 XZ= -0.7024 YZ= 0.9618 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2981 YYY= 0.1510 ZZZ= -0.6332 XYY= 1.6970 XXY= 5.1665 XXZ= -4.5746 XZZ= -4.3003 YZZ= -1.6711 YYZ= 1.5579 XYZ= -0.5748 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4372 YYYY= -260.9203 ZZZZ= -88.6429 XXXY= -16.2467 XXXZ= -5.1093 YYYX= 5.9762 YYYZ= 0.4071 ZZZX= -0.1243 ZZZY= 3.3079 XXYY= -137.9754 XXZZ= -116.5496 YYZZ= -60.3675 XXYZ= -2.5643 YYXZ= 0.1693 ZZXY= -5.1097 N-N= 2.209212321855D+02 E-N=-9.800715540726D+02 KE= 2.312718958789D+02 1|1|UNPC-CHWS-274|FOpt|RHF|3-21G|C6H10|EW109|15-Mar-2012|0||# opt hf/3 -21g geom=connectivity||react_gauche_6||0,1|C,-2.4850882212,-0.6557438 864,0.2357510899|H,-2.5221675371,-0.4394550738,1.301138568|H,-1.772109 1317,0.031814001,-0.2047778889|C,-1.9915967983,-2.109253736,0.07748092 1|H,-1.1062591534,-2.243009544,0.694736138|H,-2.7449146661,-2.78253781 45,0.4811459771|C,-1.649442078,-2.552880798,-1.3281147276|H,-1.3121485 746,-3.5736686689,-1.3952195458|C,-3.8641220209,-0.425580048,-0.339810 0107|H,-4.5856495225,-1.1963320872,-0.1279513978|C,-4.2293790161,0.636 1921413,-1.0267893851|H,-3.5402058911,1.4283100421,-1.2576930979|H,-5. 2328339476,0.7590029181,-1.3870784573|C,-1.7082434088,-1.8298638856,-2 .4259368297|H,-2.0510051425,-0.8154679676,-2.432046855|H,-1.4258591702 ,-2.2423598025,-3.3761135783||Version=IA32W-G09RevB.01|State=1-A|HF=-2 31.6891602|RMSD=7.943e-009|RMSF=6.925e-006|Dipole=0.0432106,-0.0826601 ,0.1891084|Quadrupole=-0.7497994,0.7242056,0.0255938,-0.0676168,0.3048 87,-1.2701892|PG=C01 [X(C6H10)]||@ In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 15 16:35:58 2012.