Entering Link 1 = C:\G09W\l1.exe PID= 3196. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 05-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\alf10\3rdyearlab\Mod 3\hexa_ALF_anti.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -3.75275 -1.45225 0.11653 H -3.37812 -2.01537 -0.7126 H -4.49842 -1.87486 0.75706 C -3.82198 0.60668 1.54873 H -3.05868 1.26583 1.90622 H -4.11154 -0.06196 2.33229 C -5.04299 1.43081 1.09978 H -5.80628 0.77166 0.74228 H -4.75342 2.09944 0.31621 C -3.2828 -0.20379 0.3554 H -2.53712 0.21882 -0.28512 C -6.90194 2.53976 2.36852 H -7.27656 3.10287 3.19765 H -7.56934 2.2123 1.59894 C -5.58217 2.24128 2.2931 H -4.91477 2.56873 3.06268 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(1,10) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.54 estimate D2E/DX2 ! ! R7 R(4,10) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,15) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(12,15) 1.3552 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,10) 120.0 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,10) 109.4712 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,4,10) 109.4712 estimate D2E/DX2 ! ! A9 A(7,4,10) 109.4712 estimate D2E/DX2 ! ! A10 A(4,7,8) 109.4712 estimate D2E/DX2 ! ! A11 A(4,7,9) 109.4712 estimate D2E/DX2 ! ! A12 A(4,7,15) 109.4712 estimate D2E/DX2 ! ! A13 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,7,15) 109.4712 estimate D2E/DX2 ! ! A15 A(9,7,15) 109.4712 estimate D2E/DX2 ! ! A16 A(1,10,4) 120.0 estimate D2E/DX2 ! ! A17 A(1,10,11) 120.0 estimate D2E/DX2 ! ! A18 A(4,10,11) 120.0 estimate D2E/DX2 ! ! A19 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A20 A(13,12,15) 120.0 estimate D2E/DX2 ! ! A21 A(14,12,15) 120.0 estimate D2E/DX2 ! ! A22 A(7,15,12) 120.0 estimate D2E/DX2 ! ! A23 A(7,15,16) 120.0 estimate D2E/DX2 ! ! A24 A(12,15,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,10,4) 179.9999 estimate D2E/DX2 ! ! D2 D(2,1,10,11) -0.0001 estimate D2E/DX2 ! ! D3 D(3,1,10,4) -0.0001 estimate D2E/DX2 ! ! D4 D(3,1,10,11) 179.9999 estimate D2E/DX2 ! ! D5 D(5,4,7,8) 180.0 estimate D2E/DX2 ! ! D6 D(5,4,7,9) 60.0 estimate D2E/DX2 ! ! D7 D(5,4,7,15) -60.0 estimate D2E/DX2 ! ! D8 D(6,4,7,8) -60.0 estimate D2E/DX2 ! ! D9 D(6,4,7,9) 180.0 estimate D2E/DX2 ! ! D10 D(6,4,7,15) 60.0 estimate D2E/DX2 ! ! D11 D(10,4,7,8) 60.0 estimate D2E/DX2 ! ! D12 D(10,4,7,9) -60.0 estimate D2E/DX2 ! ! D13 D(10,4,7,15) 180.0 estimate D2E/DX2 ! ! D14 D(5,4,10,1) 150.0 estimate D2E/DX2 ! ! D15 D(5,4,10,11) -30.0 estimate D2E/DX2 ! ! D16 D(6,4,10,1) 30.0 estimate D2E/DX2 ! ! D17 D(6,4,10,11) -150.0 estimate D2E/DX2 ! ! D18 D(7,4,10,1) -90.0 estimate D2E/DX2 ! ! D19 D(7,4,10,11) 90.0 estimate D2E/DX2 ! ! D20 D(4,7,15,12) -150.0 estimate D2E/DX2 ! ! D21 D(4,7,15,16) 30.0 estimate D2E/DX2 ! ! D22 D(8,7,15,12) -30.0 estimate D2E/DX2 ! ! D23 D(8,7,15,16) 150.0 estimate D2E/DX2 ! ! D24 D(9,7,15,12) 90.0 estimate D2E/DX2 ! ! D25 D(9,7,15,16) -90.0 estimate D2E/DX2 ! ! D26 D(13,12,15,7) 179.9999 estimate D2E/DX2 ! ! D27 D(13,12,15,16) -0.0001 estimate D2E/DX2 ! ! D28 D(14,12,15,7) -0.0001 estimate D2E/DX2 ! ! D29 D(14,12,15,16) 179.9999 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 -3.752746 -1.452250 0.116530 2 1 0 -3.378121 -2.015368 -0.712599 3 1 0 -4.498422 -1.874855 0.757055 4 6 0 -3.821979 0.606681 1.548726 5 1 0 -3.058681 1.265829 1.906218 6 1 0 -4.111541 -0.061956 2.332294 7 6 0 -5.042986 1.430808 1.099776 8 1 0 -5.806284 0.771659 0.742284 9 1 0 -4.753424 2.099444 0.316208 10 6 0 -3.282796 -0.203789 0.355403 11 1 0 -2.537120 0.218816 -0.285122 12 6 0 -6.901937 2.539757 2.368519 13 1 0 -7.276564 3.102874 3.197647 14 1 0 -7.569335 2.212304 1.598938 15 6 0 -5.582169 2.241278 2.293099 16 1 0 -4.914770 2.568732 3.062679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 2.509019 3.490808 2.691159 0.000000 5 H 3.327561 4.210285 3.641061 1.070000 0.000000 6 H 2.640315 3.691219 2.432624 1.070000 1.747303 7 C 3.308098 4.234690 3.367701 1.540000 2.148263 8 H 3.091012 3.972427 2.952077 2.148263 3.024610 9 H 3.695370 4.458876 4.006798 2.148263 2.468846 10 C 1.355200 2.105120 2.105120 1.540000 2.148263 11 H 2.105120 2.425200 3.052261 2.272510 2.483995 12 C 5.561023 6.531441 5.278494 3.727598 4.075197 13 H 6.531441 7.528896 6.200996 4.569910 4.778395 14 H 5.494801 6.386132 5.181133 4.077159 4.619117 15 C 4.661157 5.657833 4.525095 2.514809 2.732978 16 H 5.118436 6.134165 5.023417 2.708485 2.545589 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.468846 1.070000 0.000000 9 H 3.024610 1.070000 1.747303 0.000000 10 C 2.148263 2.514809 2.732978 2.732978 0.000000 11 H 3.067328 3.109057 3.471114 2.968226 1.070000 12 C 3.815302 2.509019 2.640315 3.003658 4.967682 13 H 4.558767 3.490808 3.691218 3.959267 5.912914 14 H 4.203143 2.691159 2.432625 3.096367 5.075264 15 C 2.732978 1.540000 2.148263 2.148263 3.875582 16 H 2.845902 2.272510 3.067328 2.790944 4.204707 11 12 13 14 15 11 H 0.000000 12 C 5.610723 0.000000 13 H 6.550558 1.070000 0.000000 14 H 5.731219 1.070000 1.853294 0.000000 15 C 4.473243 1.355200 2.105120 2.105120 0.000000 16 H 4.731078 2.105120 2.425200 3.052261 1.070000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.664257 0.733299 -0.231144 2 1 0 3.621449 0.992585 0.170670 3 1 0 2.240019 1.316539 -1.021557 4 6 0 0.611606 -0.706972 -0.317274 5 1 0 0.464771 -1.763681 -0.235384 6 1 0 0.567269 -0.419455 -1.346967 7 6 0 -0.490892 0.026913 0.468545 8 1 0 -0.344057 1.083622 0.386655 9 1 0 -0.446555 -0.260604 1.498238 10 6 0 1.989248 -0.333796 0.261035 11 1 0 2.413487 -0.917037 1.051447 12 6 0 -2.890595 0.541812 -0.052490 13 1 0 -3.847788 0.282528 -0.454303 14 1 0 -2.740373 1.502277 0.394545 15 6 0 -1.868534 -0.346263 -0.109764 16 1 0 -2.018758 -1.306729 -0.556797 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5841483 1.4586865 1.3853682 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 212.7185228421 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.681659115 A.U. after 12 cycles Convg = 0.3926D-08 -V/T = 2.0024 ********************************************************************** 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 -- -11.17789 -11.17655 -11.16579 -11.16497 -11.16064 Alpha occ. eigenvalues -- -11.15924 -1.09406 -1.04115 -0.96926 -0.85954 Alpha occ. eigenvalues -- -0.76471 -0.75563 -0.65769 -0.63193 -0.60473 Alpha occ. eigenvalues -- -0.58288 -0.55136 -0.51977 -0.50551 -0.49357 Alpha occ. eigenvalues -- -0.45916 -0.35928 -0.34559 Alpha virt. eigenvalues -- 0.17827 0.17972 0.28140 0.29775 0.30410 Alpha virt. eigenvalues -- 0.31503 0.33110 0.35915 0.36211 0.37217 Alpha virt. eigenvalues -- 0.38956 0.39626 0.45351 0.48935 0.51672 Alpha virt. eigenvalues -- 0.56689 0.57891 0.87098 0.89806 0.95067 Alpha virt. eigenvalues -- 0.96020 0.98375 0.98723 1.01594 1.03626 Alpha virt. eigenvalues -- 1.07834 1.08450 1.09972 1.10524 1.14187 Alpha virt. eigenvalues -- 1.17997 1.19689 1.30434 1.31279 1.34790 Alpha virt. eigenvalues -- 1.36767 1.38034 1.39063 1.40392 1.43188 Alpha virt. eigenvalues -- 1.46037 1.48325 1.62296 1.65235 1.67812 Alpha virt. eigenvalues -- 1.74571 1.78946 1.99963 2.09789 2.22949 Alpha virt. eigenvalues -- 2.55004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223814 0.394131 0.400233 -0.091023 0.002642 -0.000174 2 H 0.394131 0.462772 -0.018842 0.002508 -0.000053 0.000046 3 H 0.400233 -0.018842 0.462560 -0.001889 0.000056 0.001504 4 C -0.091023 0.002508 -0.001889 5.457923 0.387316 0.392051 5 H 0.002642 -0.000053 0.000056 0.387316 0.502607 -0.022526 6 H -0.000174 0.000046 0.001504 0.392051 -0.022526 0.480946 7 C -0.000113 -0.000052 0.000276 0.232142 -0.047204 -0.045451 8 H 0.002509 -0.000016 0.000353 -0.043245 0.003102 -0.001105 9 H 0.000352 -0.000002 0.000004 -0.047074 -0.001351 0.003128 10 C 0.527474 -0.050365 -0.054204 0.283508 -0.042491 -0.043122 11 H -0.039437 -0.001320 0.001972 -0.030872 -0.001246 0.001566 12 C -0.000001 0.000000 0.000000 0.002976 0.000056 0.000154 13 H 0.000000 0.000000 0.000000 -0.000072 0.000001 -0.000003 14 H 0.000000 0.000000 0.000000 0.000020 0.000001 0.000008 15 C -0.000016 0.000001 -0.000009 -0.080282 -0.000935 0.000229 16 H 0.000000 0.000000 0.000000 -0.002087 0.001786 0.000551 7 8 9 10 11 12 1 C -0.000113 0.002509 0.000352 0.527474 -0.039437 -0.000001 2 H -0.000052 -0.000016 -0.000002 -0.050365 -0.001320 0.000000 3 H 0.000276 0.000353 0.000004 -0.054204 0.001972 0.000000 4 C 0.232142 -0.043245 -0.047074 0.283508 -0.030872 0.002976 5 H -0.047204 0.003102 -0.001351 -0.042491 -0.001246 0.000056 6 H -0.045451 -0.001105 0.003128 -0.043122 0.001566 0.000154 7 C 5.460598 0.389826 0.384160 -0.089877 0.001058 -0.083557 8 H 0.389826 0.478562 -0.021206 -0.000557 0.000080 -0.000200 9 H 0.384160 -0.021206 0.496566 0.000069 0.000381 -0.001319 10 C -0.089877 -0.000557 0.000069 5.291941 0.399552 -0.000083 11 H 0.001058 0.000080 0.000381 0.399552 0.444393 0.000000 12 C -0.083557 -0.000200 -0.001319 -0.000083 0.000000 5.214032 13 H 0.002622 0.000064 -0.000060 0.000000 0.000000 0.393769 14 H -0.001490 0.001569 0.000265 -0.000001 0.000000 0.400202 15 C 0.265628 -0.044287 -0.046733 0.005152 -0.000039 0.538818 16 H -0.032535 0.001706 0.001131 -0.000005 0.000000 -0.038811 13 14 15 16 1 C 0.000000 0.000000 -0.000016 0.000000 2 H 0.000000 0.000000 0.000001 0.000000 3 H 0.000000 0.000000 -0.000009 0.000000 4 C -0.000072 0.000020 -0.080282 -0.002087 5 H 0.000001 0.000001 -0.000935 0.001786 6 H -0.000003 0.000008 0.000229 0.000551 7 C 0.002622 -0.001490 0.265628 -0.032535 8 H 0.000064 0.001569 -0.044287 0.001706 9 H -0.000060 0.000265 -0.046733 0.001131 10 C 0.000000 -0.000001 0.005152 -0.000005 11 H 0.000000 0.000000 -0.000039 0.000000 12 C 0.393769 0.400202 0.538818 -0.038811 13 H 0.465504 -0.018981 -0.051075 -0.001310 14 H -0.018981 0.462621 -0.054072 0.001982 15 C -0.051075 -0.054072 5.296269 0.397852 16 H -0.001310 0.001982 0.397852 0.447372 Mulliken atomic charges: 1 1 C -0.420391 2 H 0.211194 3 H 0.207987 4 C -0.461900 5 H 0.218239 6 H 0.232199 7 C -0.436031 8 H 0.232845 9 H 0.231689 10 C -0.226991 11 H 0.223911 12 C -0.426037 13 H 0.209543 14 H 0.207875 15 C -0.226500 16 H 0.222369 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001211 4 C -0.011462 7 C 0.028503 10 C -0.003080 12 C -0.008619 15 C -0.004132 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 885.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0666 Y= -0.2232 Z= 0.1106 Tot= 0.2578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5690 YY= -37.6338 ZZ= -40.0894 XY= 0.4211 XZ= 1.8324 YZ= -0.4060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4716 YY= 1.4636 ZZ= -0.9921 XY= 0.4211 XZ= 1.8324 YZ= -0.4060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7258 YYY= -0.5975 ZZZ= 0.6205 XYY= -1.5215 XXY= 4.0057 XXZ= 1.3828 XZZ= 2.7330 YZZ= -0.8456 YYZ= -0.1500 XYZ= -5.6816 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -972.1109 YYYY= -134.5242 ZZZZ= -83.5425 XXXY= 11.2876 XXXZ= 38.3796 YYYX= -1.4517 YYYZ= 0.2450 ZZZX= 0.6650 ZZZY= -2.4101 XXYY= -186.1816 XXZZ= -193.0819 YYZZ= -37.0766 XXYZ= 0.2746 YYXZ= -0.9341 ZZXY= 0.5779 N-N= 2.127185228421D+02 E-N=-9.635235404431D+02 KE= 2.311249774848D+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 0.023090477 0.049339126 0.003486415 2 1 -0.003394842 -0.004708448 -0.000958609 3 1 -0.000785061 -0.005295281 -0.000406405 4 6 0.005150793 -0.007118277 -0.032066324 5 1 0.006715710 0.006060862 0.005888550 6 1 -0.001298156 -0.005254385 0.007304485 7 6 0.007349015 0.010561374 0.032264509 8 1 -0.005848845 -0.003856642 -0.004470608 9 1 0.002599757 0.005887675 -0.009098843 10 6 -0.024936806 -0.046584042 0.011416004 11 1 0.001080262 0.004398917 -0.000456889 12 6 0.053598844 -0.008540509 0.004595802 13 1 -0.005673017 0.001214639 -0.000585075 14 1 -0.005043183 0.000958481 0.000999152 15 6 -0.057467720 0.002768861 -0.017729473 16 1 0.004862773 0.000167649 -0.000182692 ------------------------------------------------------------------- Cartesian Forces: Max 0.057467720 RMS 0.017892628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043168877 RMS 0.008919748 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=-1.41967074D-02 EMin= 2.36824058D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05276588 RMS(Int)= 0.00149456 Iteration 2 RMS(Cart)= 0.00205174 RMS(Int)= 0.00012063 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00012062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00203 0.00000 0.00526 0.00526 2.02726 R2 2.02201 0.00240 0.00000 0.00620 0.00620 2.02820 R3 2.56096 -0.04317 0.00000 -0.07799 -0.07799 2.48296 R4 2.02201 0.01049 0.00000 0.02715 0.02715 2.04915 R5 2.02201 0.00898 0.00000 0.02324 0.02324 2.04525 R6 2.91018 0.00767 0.00000 0.02563 0.02563 2.93580 R7 2.91018 -0.01037 0.00000 -0.03463 -0.03463 2.87555 R8 2.02201 0.00804 0.00000 0.02081 0.02081 2.04281 R9 2.02201 0.01105 0.00000 0.02858 0.02858 2.05059 R10 2.91018 -0.00840 0.00000 -0.02806 -0.02806 2.88212 R11 2.02201 0.00276 0.00000 0.00715 0.00715 2.02916 R12 2.02201 0.00217 0.00000 0.00562 0.00562 2.02763 R13 2.02201 0.00213 0.00000 0.00552 0.00552 2.02753 R14 2.56096 -0.04289 0.00000 -0.07748 -0.07748 2.48348 R15 2.02201 0.00295 0.00000 0.00764 0.00764 2.02965 A1 2.09440 -0.00676 0.00000 -0.03883 -0.03883 2.05556 A2 2.09440 0.00413 0.00000 0.02373 0.02373 2.11812 A3 2.09440 0.00263 0.00000 0.01511 0.01511 2.10950 A4 1.91063 -0.00018 0.00000 -0.01912 -0.01920 1.89143 A5 1.91063 -0.00266 0.00000 -0.01293 -0.01310 1.89753 A6 1.91063 -0.00089 0.00000 0.00288 0.00289 1.91353 A7 1.91063 -0.00072 0.00000 0.00181 0.00168 1.91231 A8 1.91063 -0.00244 0.00000 -0.00766 -0.00787 1.90276 A9 1.91063 0.00689 0.00000 0.03502 0.03488 1.94551 A10 1.91063 -0.00288 0.00000 -0.01164 -0.01176 1.89887 A11 1.91063 -0.00259 0.00000 -0.00657 -0.00693 1.90370 A12 1.91063 0.01092 0.00000 0.05339 0.05318 1.96382 A13 1.91063 0.00043 0.00000 -0.02030 -0.02054 1.89009 A14 1.91063 -0.00312 0.00000 -0.01040 -0.01046 1.90017 A15 1.91063 -0.00277 0.00000 -0.00448 -0.00480 1.90584 A16 2.09440 0.01286 0.00000 0.05491 0.05474 2.14913 A17 2.09440 -0.00297 0.00000 -0.00758 -0.00777 2.08663 A18 2.09440 -0.00989 0.00000 -0.04732 -0.04748 2.04691 A19 2.09440 -0.00684 0.00000 -0.03925 -0.03925 2.05515 A20 2.09440 0.00408 0.00000 0.02339 0.02339 2.11779 A21 2.09440 0.00276 0.00000 0.01586 0.01585 2.11025 A22 2.09440 0.01536 0.00000 0.06559 0.06559 2.15998 A23 2.09440 -0.01145 0.00000 -0.05446 -0.05446 2.03994 A24 2.09440 -0.00391 0.00000 -0.01113 -0.01113 2.08326 D1 3.14159 -0.00151 0.00000 -0.04306 -0.04328 3.09831 D2 0.00000 -0.00059 0.00000 -0.00807 -0.00784 -0.00785 D3 0.00000 -0.00153 0.00000 -0.04355 -0.04377 -0.04377 D4 3.14159 -0.00061 0.00000 -0.00856 -0.00834 3.13325 D5 3.14159 -0.00002 0.00000 0.00105 0.00104 -3.14055 D6 1.04720 0.00280 0.00000 0.03706 0.03701 1.08420 D7 -1.04720 0.00109 0.00000 0.01388 0.01378 -1.03342 D8 -1.04720 -0.00231 0.00000 -0.02917 -0.02916 -1.07636 D9 3.14159 0.00051 0.00000 0.00684 0.00681 -3.13479 D10 1.04720 -0.00120 0.00000 -0.01634 -0.01642 1.03078 D11 1.04720 -0.00152 0.00000 -0.01601 -0.01587 1.03133 D12 -1.04720 0.00130 0.00000 0.02001 0.02010 -1.02710 D13 3.14159 -0.00041 0.00000 -0.00318 -0.00313 3.13846 D14 2.61799 -0.00105 0.00000 -0.03120 -0.03143 2.58656 D15 -0.52360 -0.00197 0.00000 -0.06619 -0.06612 -0.58971 D16 0.52360 0.00121 0.00000 -0.00486 -0.00502 0.51858 D17 -2.61799 0.00029 0.00000 -0.03985 -0.03970 -2.65770 D18 -1.57080 -0.00064 0.00000 -0.02383 -0.02389 -1.59469 D19 1.57080 -0.00156 0.00000 -0.05881 -0.05857 1.51222 D20 -2.61799 0.00093 0.00000 0.04930 0.04938 -2.56861 D21 0.52360 0.00103 0.00000 0.05273 0.05277 0.57637 D22 -0.52360 0.00219 0.00000 0.06137 0.06137 -0.46223 D23 2.61799 0.00228 0.00000 0.06480 0.06476 2.68276 D24 1.57080 -0.00089 0.00000 0.02740 0.02737 1.59817 D25 -1.57080 -0.00080 0.00000 0.03082 0.03076 -1.54003 D26 3.14159 0.00039 0.00000 0.01023 0.01026 -3.13134 D27 0.00000 0.00030 0.00000 0.00681 0.00678 0.00678 D28 0.00000 0.00049 0.00000 0.01264 0.01267 0.01267 D29 3.14159 0.00040 0.00000 0.00922 0.00919 -3.13240 Item Value Threshold Converged? Maximum Force 0.043169 0.000450 NO RMS Force 0.008920 0.000300 NO Maximum Displacement 0.151296 0.001800 NO RMS Displacement 0.052517 0.001200 NO Predicted change in Energy=-7.623838D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.702881 -1.460770 0.103856 2 1 0 -3.328684 -1.995289 -0.747689 3 1 0 -4.423022 -1.954918 0.727670 4 6 0 -3.839746 0.573287 1.543164 5 1 0 -3.062715 1.226198 1.924972 6 1 0 -4.139479 -0.100006 2.335761 7 6 0 -5.053354 1.441868 1.111571 8 1 0 -5.829229 0.792038 0.731673 9 1 0 -4.745954 2.108597 0.312526 10 6 0 -3.296261 -0.242002 0.378938 11 1 0 -2.569229 0.229563 -0.255146 12 6 0 -6.893473 2.566933 2.387885 13 1 0 -7.249075 3.158286 3.209543 14 1 0 -7.613651 2.225243 1.669726 15 6 0 -5.620236 2.266465 2.262560 16 1 0 -4.921886 2.614472 3.000643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072782 0.000000 3 H 1.073279 1.837360 0.000000 4 C 2.495542 3.479479 2.719753 0.000000 5 H 3.308485 4.194262 3.661074 1.084365 0.000000 6 H 2.650226 3.709063 2.471245 1.082300 1.756982 7 C 3.356274 4.271461 3.476039 1.553560 2.161198 8 H 3.160800 4.026218 3.085969 2.159725 3.044020 9 H 3.724503 4.469294 4.097411 2.166301 2.492368 10 C 1.313928 2.084312 2.079731 1.521674 2.144848 11 H 2.066706 2.401944 3.028932 2.228515 2.447391 12 C 5.623083 6.584331 5.413555 3.743451 4.084919 13 H 6.599732 7.588708 6.347529 4.591575 4.786303 14 H 5.597568 6.482108 5.342408 4.121569 4.666289 15 C 4.714716 5.698716 4.648579 2.560182 2.781553 16 H 5.146354 6.151275 5.127826 2.731614 2.557517 6 7 8 9 10 6 H 0.000000 7 C 2.170527 0.000000 8 H 2.494815 1.081010 0.000000 9 H 3.056014 1.085124 1.755703 0.000000 10 C 2.135494 2.541563 2.758548 2.762487 0.000000 11 H 3.047475 3.083581 3.452215 2.931067 1.073784 12 C 3.834028 2.506150 2.650642 3.021427 4.986574 13 H 4.587979 3.488377 3.708764 3.969908 5.932876 14 H 4.233232 2.735020 2.473495 3.174789 5.137440 15 C 2.792524 1.525154 2.135703 2.142877 3.904011 16 H 2.902176 2.227303 3.048403 2.740955 4.204217 11 12 13 14 15 11 H 0.000000 12 C 5.581039 0.000000 13 H 6.517856 1.072974 0.000000 14 H 5.756220 1.072921 1.836987 0.000000 15 C 4.449322 1.314199 2.084523 2.080109 0.000000 16 H 4.671505 2.065160 2.398995 3.027943 1.074043 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.707760 0.695404 -0.206346 2 1 0 3.652141 0.948410 0.235234 3 1 0 2.360581 1.297727 -1.024027 4 6 0 0.627793 -0.678454 -0.324589 5 1 0 0.481432 -1.751246 -0.265060 6 1 0 0.583647 -0.385407 -1.365525 7 6 0 -0.512048 0.024743 0.462702 8 1 0 -0.367917 1.094452 0.403272 9 1 0 -0.456147 -0.269052 1.505800 10 6 0 1.996066 -0.317200 0.234712 11 1 0 2.367156 -0.910560 1.049100 12 6 0 -2.910842 0.516230 -0.071168 13 1 0 -3.870873 0.231070 -0.456264 14 1 0 -2.805111 1.508813 0.322226 15 6 0 -1.895134 -0.317649 -0.081297 16 1 0 -2.026470 -1.302650 -0.488842 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2416288 1.4293758 1.3651043 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0360110016 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.689340162 A.U. after 11 cycles Convg = 0.8660D-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 0.001362696 -0.000181308 -0.000588156 2 1 -0.000968418 -0.002167356 0.000645209 3 1 -0.000697196 -0.002836276 -0.001076536 4 6 0.001835263 -0.000665339 -0.005459092 5 1 0.000346663 -0.000381189 0.001670366 6 1 -0.001189609 0.000908751 0.001828366 7 6 0.000689234 0.001946659 0.007355419 8 1 -0.000372168 -0.000346807 -0.003001383 9 1 0.000776047 -0.000337342 -0.001051210 10 6 -0.003495914 0.004303716 0.003855586 11 1 0.000127673 0.002667645 -0.000427801 12 6 0.000821997 -0.000723649 0.001142936 13 1 -0.002010847 0.000119388 -0.000882725 14 1 -0.003047345 0.000819727 0.000756011 15 6 0.002997865 -0.004095624 -0.004488734 16 1 0.002824059 0.000969002 -0.000278255 ------------------------------------------------------------------- Cartesian Forces: Max 0.007355419 RMS 0.002306614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005116607 RMS 0.001810475 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= -7.68D-03 DEPred=-7.62D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 2.72D-01 DXNew= 5.0454D-01 8.1490D-01 Trust test= 1.01D+00 RLast= 2.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01253 Eigenvalues --- 0.02679 0.02681 0.02681 0.02705 0.04005 Eigenvalues --- 0.04104 0.05299 0.05348 0.08994 0.09164 Eigenvalues --- 0.12650 0.12732 0.14531 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.20828 0.21992 Eigenvalues --- 0.22001 0.22957 0.27720 0.28519 0.28884 Eigenvalues --- 0.36695 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37395 Eigenvalues --- 0.53922 0.62244 RFO step: Lambda=-2.34616131D-03 EMin= 2.34265103D-03 Quartic linear search produced a step of 0.06143. Iteration 1 RMS(Cart)= 0.09123474 RMS(Int)= 0.00299173 Iteration 2 RMS(Cart)= 0.00417542 RMS(Int)= 0.00003298 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00003276 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02726 0.00023 0.00032 0.00078 0.00111 2.02837 R2 2.02820 0.00115 0.00038 0.00337 0.00375 2.03196 R3 2.48296 0.00512 -0.00479 0.00772 0.00293 2.48589 R4 2.04915 0.00061 0.00167 0.00242 0.00408 2.05324 R5 2.04525 0.00110 0.00143 0.00370 0.00513 2.05038 R6 2.93580 -0.00289 0.00157 -0.00987 -0.00830 2.92751 R7 2.87555 -0.00411 -0.00213 -0.01584 -0.01797 2.85758 R8 2.04281 0.00153 0.00128 0.00483 0.00611 2.04892 R9 2.05059 0.00079 0.00176 0.00296 0.00471 2.05530 R10 2.88212 -0.00499 -0.00172 -0.01889 -0.02061 2.86151 R11 2.02916 0.00151 0.00044 0.00441 0.00485 2.03401 R12 2.02763 0.00006 0.00035 0.00031 0.00065 2.02828 R13 2.02753 0.00128 0.00034 0.00372 0.00406 2.03158 R14 2.48348 0.00425 -0.00476 0.00606 0.00130 2.48478 R15 2.02965 0.00196 0.00047 0.00568 0.00615 2.03579 A1 2.05556 -0.00358 -0.00239 -0.02392 -0.02633 2.02923 A2 2.11812 0.00130 0.00146 0.00887 0.01031 2.12843 A3 2.10950 0.00228 0.00093 0.01505 0.01596 2.12546 A4 1.89143 -0.00092 -0.00118 -0.01022 -0.01147 1.87996 A5 1.89753 0.00073 -0.00080 -0.00065 -0.00147 1.89606 A6 1.91353 0.00069 0.00018 0.00356 0.00372 1.91724 A7 1.91231 -0.00031 0.00010 -0.00450 -0.00440 1.90791 A8 1.90276 0.00215 -0.00048 0.01998 0.01948 1.92225 A9 1.94551 -0.00231 0.00214 -0.00841 -0.00626 1.93925 A10 1.89887 0.00025 -0.00072 0.00188 0.00111 1.89998 A11 1.90370 0.00030 -0.00043 -0.00572 -0.00618 1.89752 A12 1.96382 -0.00235 0.00327 -0.00777 -0.00453 1.95928 A13 1.89009 -0.00105 -0.00126 -0.01235 -0.01367 1.87642 A14 1.90017 0.00194 -0.00064 0.02049 0.01982 1.91999 A15 1.90584 0.00094 -0.00029 0.00318 0.00284 1.90867 A16 2.14913 0.00329 0.00336 0.01692 0.02024 2.16937 A17 2.08663 0.00035 -0.00048 0.00510 0.00458 2.09121 A18 2.04691 -0.00363 -0.00292 -0.02150 -0.02446 2.02245 A19 2.05515 -0.00349 -0.00241 -0.02331 -0.02572 2.02942 A20 2.11779 0.00093 0.00144 0.00652 0.00796 2.12575 A21 2.11025 0.00255 0.00097 0.01679 0.01777 2.12801 A22 2.15998 0.00250 0.00403 0.01332 0.01732 2.17730 A23 2.03994 -0.00309 -0.00335 -0.01903 -0.02240 2.01754 A24 2.08326 0.00060 -0.00068 0.00568 0.00497 2.08823 D1 3.09831 0.00048 -0.00266 0.02327 0.02067 3.11898 D2 -0.00785 0.00031 -0.00048 0.00592 0.00538 -0.00246 D3 -0.04377 0.00014 -0.00269 0.01111 0.00848 -0.03529 D4 3.13325 -0.00003 -0.00051 -0.00623 -0.00680 3.12645 D5 -3.14055 -0.00036 0.00006 0.00812 0.00819 -3.13236 D6 1.08420 0.00059 0.00227 0.02514 0.02740 1.11161 D7 -1.03342 0.00074 0.00085 0.03020 0.03103 -1.00239 D8 -1.07636 -0.00123 -0.00179 -0.00719 -0.00896 -1.08532 D9 -3.13479 -0.00027 0.00042 0.00983 0.01025 -3.12453 D10 1.03078 -0.00013 -0.00101 0.01489 0.01388 1.04465 D11 1.03133 -0.00024 -0.00097 0.00942 0.00847 1.03979 D12 -1.02710 0.00071 0.00123 0.02644 0.02768 -0.99942 D13 3.13846 0.00086 -0.00019 0.03150 0.03130 -3.11342 D14 2.58656 -0.00057 -0.00193 -0.14673 -0.14861 2.43795 D15 -0.58971 -0.00033 -0.00406 -0.12928 -0.13336 -0.72308 D16 0.51858 -0.00113 -0.00031 -0.14828 -0.14856 0.37001 D17 -2.65770 -0.00089 -0.00244 -0.13082 -0.13331 -2.79101 D18 -1.59469 -0.00069 -0.00147 -0.15060 -0.15202 -1.74671 D19 1.51222 -0.00045 -0.00360 -0.13314 -0.13678 1.37545 D20 -2.56861 0.00049 0.00303 0.14879 0.15184 -2.41677 D21 0.57637 0.00067 0.00324 0.16181 0.16500 0.74137 D22 -0.46223 0.00061 0.00377 0.16018 0.16400 -0.29823 D23 2.68276 0.00080 0.00398 0.17321 0.17715 2.85991 D24 1.59817 0.00100 0.00168 0.15894 0.16067 1.75884 D25 -1.54003 0.00119 0.00189 0.17197 0.17383 -1.36621 D26 -3.13134 0.00035 0.00063 0.01547 0.01615 -3.11518 D27 0.00678 0.00015 0.00042 0.00210 0.00246 0.00924 D28 0.01267 0.00024 0.00078 0.01139 0.01222 0.02489 D29 -3.13240 0.00004 0.00056 -0.00198 -0.00148 -3.13388 Item Value Threshold Converged? Maximum Force 0.005117 0.000450 NO RMS Force 0.001810 0.000300 NO Maximum Displacement 0.262001 0.001800 NO RMS Displacement 0.091765 0.001200 NO Predicted change in Energy=-1.602980D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.656165 -1.491416 0.109759 2 1 0 -3.250369 -2.006635 -0.739945 3 1 0 -4.325409 -2.056203 0.733716 4 6 0 -3.903272 0.541586 1.546655 5 1 0 -3.119233 1.143818 1.997365 6 1 0 -4.278124 -0.135276 2.307310 7 6 0 -5.046793 1.480586 1.087779 8 1 0 -5.835581 0.882243 0.645762 9 1 0 -4.665426 2.142646 0.313733 10 6 0 -3.342536 -0.243230 0.382059 11 1 0 -2.658232 0.288200 -0.256565 12 6 0 -6.878445 2.552835 2.424568 13 1 0 -7.218177 3.167002 3.236600 14 1 0 -7.639983 2.150436 1.781212 15 6 0 -5.601525 2.308474 2.227873 16 1 0 -4.869606 2.724899 2.899773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073367 0.000000 3 H 1.075265 1.824786 0.000000 4 C 2.501766 3.485434 2.754557 0.000000 5 H 3.285698 4.175574 3.645793 1.086526 0.000000 6 H 2.656159 3.720756 2.483626 1.085013 1.753618 7 C 3.423911 4.327635 3.626932 1.549170 2.157834 8 H 3.266712 4.116931 3.304969 2.159045 3.045291 9 H 3.777117 4.508786 4.233477 2.159714 2.494592 10 C 1.315477 2.092125 2.092027 1.512166 2.140790 11 H 2.072944 2.418791 3.042427 2.205885 2.454548 12 C 5.665457 6.630675 5.533553 3.696960 4.037265 13 H 6.645744 7.636945 6.474134 4.553824 4.736065 14 H 5.650455 6.550281 5.457056 4.075098 4.636506 15 C 4.765501 5.740736 4.786584 2.543623 2.751606 16 H 5.199416 6.185215 5.277016 2.744373 2.525463 6 7 8 9 10 6 H 0.000000 7 C 2.165437 0.000000 8 H 2.494346 1.084242 0.000000 9 H 3.051767 1.087617 1.751605 0.000000 10 C 2.143262 2.524692 2.747999 2.728939 0.000000 11 H 3.062162 2.989025 3.355984 2.791601 1.076350 12 C 3.741840 2.508321 2.653789 3.085666 4.948988 13 H 4.518023 3.489461 3.720771 4.013601 5.899040 14 H 4.099190 2.766620 2.480610 3.316858 5.114227 15 C 2.780219 1.514246 2.142893 2.137221 3.875726 16 H 2.980179 2.205228 3.067418 2.658630 4.180982 11 12 13 14 15 11 H 0.000000 12 C 5.488829 0.000000 13 H 6.425169 1.073319 0.000000 14 H 5.695463 1.075068 1.824686 0.000000 15 C 4.349358 1.314887 2.090015 2.092795 0.000000 16 H 4.559621 2.071439 2.413440 3.042396 1.077295 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.762527 0.657538 -0.164501 2 1 0 3.711605 0.830499 0.306086 3 1 0 2.503515 1.319913 -0.970955 4 6 0 0.607480 -0.592576 -0.392142 5 1 0 0.461631 -1.663713 -0.501379 6 1 0 0.542357 -0.148115 -1.379799 7 6 0 -0.525775 -0.027082 0.499979 8 1 0 -0.389025 1.043486 0.603727 9 1 0 -0.440977 -0.465449 1.491722 10 6 0 1.965642 -0.318431 0.213569 11 1 0 2.262772 -0.971660 1.015776 12 6 0 -2.900919 0.531053 -0.082129 13 1 0 -3.864393 0.263718 -0.472339 14 1 0 -2.800826 1.533533 0.293086 15 6 0 -1.900189 -0.321653 -0.063185 16 1 0 -2.039261 -1.315302 -0.455468 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5736402 1.4172055 1.3646394 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1136091969 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.691186204 A.U. after 11 cycles Convg = 0.5736D-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 0.000579452 -0.001451734 0.000457108 2 1 -0.000172417 0.000144493 -0.000179863 3 1 -0.000009151 0.000265623 -0.000294502 4 6 0.000067912 -0.001039134 0.000552535 5 1 0.000146486 -0.000849084 0.000102990 6 1 -0.000313422 0.000513027 -0.000665920 7 6 -0.001435522 0.000396088 0.000552099 8 1 0.000247959 0.000818847 -0.000449331 9 1 0.000322339 -0.000023907 0.000425806 10 6 0.000579785 0.001047144 0.001611214 11 1 -0.000938905 0.000425506 -0.000801455 12 6 -0.001782798 -0.000635860 0.000752481 13 1 -0.000069536 -0.000234059 0.000255494 14 1 0.000276889 0.000193486 0.000089847 15 6 0.002576762 -0.000396879 -0.001794327 16 1 -0.000075832 0.000826445 -0.000614174 ------------------------------------------------------------------- Cartesian Forces: Max 0.002576762 RMS 0.000800971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001568471 RMS 0.000469208 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.85D-03 DEPred=-1.60D-03 R= 1.15D+00 SS= 1.41D+00 RLast= 5.45D-01 DXNew= 8.4853D-01 1.6358D+00 Trust test= 1.15D+00 RLast= 5.45D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00237 0.00238 0.01262 0.01316 Eigenvalues --- 0.02681 0.02682 0.02697 0.02753 0.04005 Eigenvalues --- 0.04106 0.05354 0.05409 0.08989 0.09229 Eigenvalues --- 0.12557 0.12704 0.15887 0.15998 0.15999 Eigenvalues --- 0.16000 0.16004 0.16246 0.20825 0.21995 Eigenvalues --- 0.22032 0.22894 0.27301 0.28530 0.29535 Eigenvalues --- 0.37116 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37331 0.37563 Eigenvalues --- 0.53971 0.61528 RFO step: Lambda=-1.22185953D-03 EMin= 1.39883430D-03 Quartic linear search produced a step of 0.77854. Iteration 1 RMS(Cart)= 0.11164427 RMS(Int)= 0.02917017 Iteration 2 RMS(Cart)= 0.04356233 RMS(Int)= 0.00087282 Iteration 3 RMS(Cart)= 0.00124368 RMS(Int)= 0.00004408 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00004407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02837 0.00001 0.00086 -0.00030 0.00056 2.02893 R2 2.03196 -0.00030 0.00292 -0.00265 0.00027 2.03223 R3 2.48589 0.00090 0.00228 -0.00055 0.00173 2.48762 R4 2.05324 -0.00032 0.00318 -0.00236 0.00082 2.05406 R5 2.05038 -0.00068 0.00399 -0.00434 -0.00035 2.05003 R6 2.92751 0.00076 -0.00646 0.00811 0.00165 2.92916 R7 2.85758 -0.00082 -0.01399 0.00221 -0.01178 2.84580 R8 2.04892 -0.00045 0.00475 -0.00386 0.00089 2.04981 R9 2.05530 -0.00020 0.00367 -0.00210 0.00157 2.05687 R10 2.86151 -0.00146 -0.01605 0.00003 -0.01602 2.84549 R11 2.03401 0.00009 0.00378 -0.00146 0.00231 2.03632 R12 2.02828 0.00008 0.00051 0.00020 0.00071 2.02899 R13 2.03158 -0.00032 0.00316 -0.00286 0.00029 2.03188 R14 2.48478 0.00157 0.00101 0.00204 0.00305 2.48782 R15 2.03579 -0.00012 0.00478 -0.00282 0.00196 2.03775 A1 2.02923 0.00007 -0.02050 0.01089 -0.00968 2.01955 A2 2.12843 -0.00008 0.00802 -0.00441 0.00354 2.13197 A3 2.12546 0.00001 0.01243 -0.00618 0.00617 2.13163 A4 1.87996 -0.00002 -0.00893 0.00430 -0.00467 1.87528 A5 1.89606 0.00030 -0.00115 0.00336 0.00221 1.89827 A6 1.91724 -0.00037 0.00289 -0.00770 -0.00482 1.91243 A7 1.90791 -0.00013 -0.00343 0.00191 -0.00152 1.90638 A8 1.92225 0.00020 0.01517 -0.00518 0.00999 1.93224 A9 1.93925 0.00001 -0.00487 0.00348 -0.00139 1.93786 A10 1.89998 0.00015 0.00086 0.00094 0.00177 1.90175 A11 1.89752 0.00043 -0.00481 0.00585 0.00101 1.89854 A12 1.95928 -0.00072 -0.00353 -0.00193 -0.00547 1.95381 A13 1.87642 -0.00020 -0.01065 0.00402 -0.00666 1.86976 A14 1.91999 0.00039 0.01543 -0.00444 0.01098 1.93098 A15 1.90867 -0.00002 0.00221 -0.00403 -0.00184 1.90683 A16 2.16937 0.00043 0.01576 -0.00427 0.01133 2.18070 A17 2.09121 -0.00023 0.00356 -0.00398 -0.00057 2.09063 A18 2.02245 -0.00020 -0.01905 0.00755 -0.01165 2.01080 A19 2.02942 0.00002 -0.02003 0.01008 -0.00996 2.01946 A20 2.12575 0.00007 0.00620 -0.00212 0.00406 2.12981 A21 2.12801 -0.00009 0.01383 -0.00794 0.00588 2.13389 A22 2.17730 0.00013 0.01348 -0.00467 0.00871 2.18601 A23 2.01754 0.00001 -0.01744 0.00851 -0.00904 2.00849 A24 2.08823 -0.00014 0.00387 -0.00334 0.00042 2.08865 D1 3.11898 -0.00040 0.01609 -0.04119 -0.02510 3.09388 D2 -0.00246 -0.00008 0.00419 0.00241 0.00660 0.00413 D3 -0.03529 0.00006 0.00660 -0.01062 -0.00401 -0.03930 D4 3.12645 0.00038 -0.00529 0.03299 0.02768 -3.12905 D5 -3.13236 -0.00007 0.00638 0.00959 0.01597 -3.11639 D6 1.11161 -0.00015 0.02133 0.00104 0.02237 1.13397 D7 -1.00239 0.00005 0.02415 0.00335 0.02749 -0.97490 D8 -1.08532 0.00001 -0.00698 0.01772 0.01077 -1.07455 D9 -3.12453 -0.00007 0.00798 0.00917 0.01716 -3.10737 D10 1.04465 0.00013 0.01080 0.01148 0.02229 1.06694 D11 1.03979 0.00018 0.00659 0.01478 0.02137 1.06116 D12 -0.99942 0.00010 0.02155 0.00623 0.02777 -0.97166 D13 -3.11342 0.00030 0.02437 0.00854 0.03289 -3.08053 D14 2.43795 -0.00047 -0.11570 -0.09025 -0.20594 2.23201 D15 -0.72308 -0.00078 -0.10383 -0.13242 -0.23624 -0.95932 D16 0.37001 -0.00034 -0.11566 -0.08765 -0.20331 0.16670 D17 -2.79101 -0.00065 -0.10379 -0.12981 -0.23361 -3.02463 D18 -1.74671 -0.00033 -0.11836 -0.08887 -0.20723 -1.95394 D19 1.37545 -0.00064 -0.10649 -0.13104 -0.23753 1.13792 D20 -2.41677 0.00086 0.11822 0.18387 0.30209 -2.11468 D21 0.74137 0.00061 0.12846 0.14867 0.27711 1.01848 D22 -0.29823 0.00084 0.12768 0.18065 0.30834 0.01011 D23 2.85991 0.00058 0.13792 0.14544 0.28336 -3.13991 D24 1.75884 0.00081 0.12509 0.18051 0.30561 2.06444 D25 -1.36621 0.00055 0.13533 0.14530 0.28063 -1.08558 D26 -3.11518 -0.00043 0.01258 -0.03870 -0.02611 -3.14129 D27 0.00924 -0.00016 0.00191 -0.00206 -0.00015 0.00909 D28 0.02489 -0.00024 0.00952 -0.02643 -0.01691 0.00798 D29 -3.13388 0.00003 -0.00115 0.01021 0.00905 -3.12483 Item Value Threshold Converged? Maximum Force 0.001568 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.416423 0.001800 NO RMS Displacement 0.145090 0.001200 NO Predicted change in Energy=-1.482927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.605521 -1.530090 0.141865 2 1 0 -3.184347 -2.019047 -0.716208 3 1 0 -4.216987 -2.146268 0.776638 4 6 0 -3.999619 0.506392 1.545125 5 1 0 -3.214175 1.014028 2.099084 6 1 0 -4.498485 -0.168380 2.232631 7 6 0 -5.015236 1.562396 1.039151 8 1 0 -5.814197 1.056684 0.507627 9 1 0 -4.516399 2.213727 0.323853 10 6 0 -3.394643 -0.255751 0.395786 11 1 0 -2.784531 0.329376 -0.272462 12 6 0 -6.844678 2.493366 2.479669 13 1 0 -7.184007 3.103680 3.295260 14 1 0 -7.611363 1.964475 1.942476 15 6 0 -5.570189 2.394121 2.165028 16 1 0 -4.834499 2.931255 2.742132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073665 0.000000 3 H 1.075409 1.819649 0.000000 4 C 2.504338 3.486566 2.770275 0.000000 5 H 3.233635 4.138394 3.569589 1.086962 0.000000 6 H 2.650084 3.721234 2.472084 1.084827 1.750821 7 C 3.515095 4.388643 3.802671 1.550043 2.160552 8 H 3.421028 4.227767 3.589199 2.161462 3.048716 9 H 3.857328 4.557682 4.393656 2.161842 2.507291 10 C 1.316391 2.095225 2.096510 1.505934 2.132166 11 H 2.074440 2.423191 3.046531 2.193490 2.505509 12 C 5.669714 6.631254 5.597434 3.593855 3.938760 13 H 6.649909 7.637506 6.535183 4.466453 4.642957 14 H 5.612571 6.521927 5.457030 3.915174 4.501459 15 C 4.832447 5.785311 4.936995 2.532685 2.731264 16 H 5.308048 6.260081 5.479574 2.830161 2.591277 6 7 8 9 10 6 H 0.000000 7 C 2.164951 0.000000 8 H 2.491490 1.084713 0.000000 9 H 3.052571 1.088449 1.748371 0.000000 10 C 2.144785 2.519107 2.754858 2.713270 0.000000 11 H 3.075856 2.866481 3.211915 2.627877 1.077574 12 C 3.556760 2.507718 2.648564 3.185376 4.878827 13 H 4.364354 3.488431 3.719875 4.091138 5.835410 14 H 3.784609 2.778045 2.472383 3.501552 5.010228 15 C 2.778405 1.505768 2.143655 2.129070 3.858114 16 H 3.159151 2.192392 3.076823 2.542461 4.211358 11 12 13 14 15 11 H 0.000000 12 C 5.361144 0.000000 13 H 6.307202 1.073694 0.000000 14 H 5.556780 1.075224 1.819463 0.000000 15 C 4.238446 1.316499 2.094113 2.097741 0.000000 16 H 4.478830 2.073995 2.419890 3.047144 1.078333 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.816781 0.619740 -0.044125 2 1 0 3.759023 0.627382 0.470540 3 1 0 2.637144 1.452117 -0.700921 4 6 0 0.572753 -0.386128 -0.517702 5 1 0 0.437432 -1.341113 -1.018878 6 1 0 0.477440 0.391407 -1.268171 7 6 0 -0.547473 -0.214918 0.539848 8 1 0 -0.430567 0.748525 1.024319 9 1 0 -0.424143 -0.976769 1.307374 10 6 0 1.933975 -0.342009 0.124923 11 1 0 2.148587 -1.152722 0.801570 12 6 0 -2.852833 0.587471 -0.034729 13 1 0 -3.816033 0.442597 -0.486475 14 1 0 -2.698656 1.540043 0.439552 15 6 0 -1.919301 -0.340197 -0.068206 16 1 0 -2.113637 -1.275225 -0.568964 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6266538 1.4145445 1.3726439 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2679428378 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692404601 A.U. after 13 cycles Convg = 0.4537D-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 -0.000557548 -0.001079039 -0.000095401 2 1 0.001052825 0.000735120 0.000244691 3 1 0.000185744 0.001126970 0.000439629 4 6 0.000750771 -0.000037596 0.003156794 5 1 -0.000032113 0.000190482 0.000097166 6 1 0.000034954 0.000088764 -0.001071925 7 6 -0.001058736 -0.000183066 -0.003502325 8 1 -0.000038939 0.000318352 0.000941264 9 1 0.000376140 -0.000457664 0.000757655 10 6 -0.001262522 -0.000699363 -0.002586403 11 1 0.000372434 -0.000780267 0.000241570 12 6 -0.000814006 -0.001016597 0.000664381 13 1 0.000937446 0.000101087 0.000152867 14 1 0.001107840 0.000240379 -0.000967291 15 6 -0.000034897 0.001032520 0.001999405 16 1 -0.001019394 0.000419919 -0.000472075 ------------------------------------------------------------------- Cartesian Forces: Max 0.003502325 RMS 0.001051913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001608672 RMS 0.000638378 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.22D-03 DEPred=-1.48D-03 R= 8.22D-01 SS= 1.41D+00 RLast= 9.04D-01 DXNew= 1.4270D+00 2.7130D+00 Trust test= 8.22D-01 RLast= 9.04D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00173 0.00237 0.00241 0.01270 0.01457 Eigenvalues --- 0.02682 0.02689 0.02700 0.02879 0.04025 Eigenvalues --- 0.04139 0.05367 0.05434 0.08976 0.09207 Eigenvalues --- 0.12603 0.12732 0.15963 0.15996 0.16000 Eigenvalues --- 0.16003 0.16008 0.16555 0.20966 0.21986 Eigenvalues --- 0.22082 0.22864 0.27595 0.28527 0.29521 Eigenvalues --- 0.37112 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37289 0.37515 Eigenvalues --- 0.53985 0.62019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.98481192D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10396 -0.10396 Iteration 1 RMS(Cart)= 0.06085744 RMS(Int)= 0.00133815 Iteration 2 RMS(Cart)= 0.00199244 RMS(Int)= 0.00012038 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00012038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012038 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02893 -0.00012 0.00006 -0.00030 -0.00024 2.02870 R2 2.03223 -0.00049 0.00003 -0.00129 -0.00126 2.03097 R3 2.48762 -0.00098 0.00018 -0.00166 -0.00148 2.48613 R4 2.05406 0.00012 0.00009 0.00050 0.00059 2.05465 R5 2.05003 -0.00075 -0.00004 -0.00203 -0.00206 2.04796 R6 2.92916 0.00081 0.00017 0.00271 0.00288 2.93204 R7 2.84580 0.00161 -0.00122 0.00523 0.00400 2.84981 R8 2.04981 -0.00058 0.00009 -0.00145 -0.00136 2.04845 R9 2.05687 -0.00060 0.00016 -0.00158 -0.00142 2.05546 R10 2.84549 0.00139 -0.00167 0.00419 0.00253 2.84802 R11 2.03632 -0.00036 0.00024 -0.00082 -0.00058 2.03574 R12 2.02899 -0.00012 0.00007 -0.00033 -0.00026 2.02873 R13 2.03188 -0.00042 0.00003 -0.00107 -0.00104 2.03084 R14 2.48782 -0.00128 0.00032 -0.00233 -0.00201 2.48581 R15 2.03775 -0.00074 0.00020 -0.00188 -0.00168 2.03608 A1 2.01955 0.00145 -0.00101 0.00863 0.00749 2.02705 A2 2.13197 -0.00063 0.00037 -0.00370 -0.00346 2.12851 A3 2.13163 -0.00082 0.00064 -0.00471 -0.00420 2.12743 A4 1.87528 0.00031 -0.00049 0.00288 0.00241 1.87769 A5 1.89827 -0.00029 0.00023 0.00074 0.00096 1.89923 A6 1.91243 0.00010 -0.00050 0.00446 0.00395 1.91638 A7 1.90638 -0.00019 -0.00016 -0.00375 -0.00391 1.90247 A8 1.93224 -0.00059 0.00104 -0.00657 -0.00554 1.92670 A9 1.93786 0.00066 -0.00014 0.00236 0.00220 1.94006 A10 1.90175 0.00037 0.00018 0.00045 0.00061 1.90236 A11 1.89854 -0.00011 0.00011 -0.00083 -0.00072 1.89782 A12 1.95381 -0.00075 -0.00057 -0.00608 -0.00666 1.94715 A13 1.86976 0.00029 -0.00069 0.00736 0.00667 1.87643 A14 1.93098 -0.00024 0.00114 -0.00467 -0.00354 1.92744 A15 1.90683 0.00050 -0.00019 0.00441 0.00422 1.91105 A16 2.18070 -0.00049 0.00118 -0.00078 -0.00015 2.18055 A17 2.09063 -0.00031 -0.00006 -0.00124 -0.00185 2.08878 A18 2.01080 0.00084 -0.00121 0.00476 0.00300 2.01380 A19 2.01946 0.00149 -0.00104 0.00889 0.00780 2.02726 A20 2.12981 -0.00042 0.00042 -0.00245 -0.00208 2.12773 A21 2.13389 -0.00106 0.00061 -0.00632 -0.00576 2.12813 A22 2.18601 -0.00126 0.00091 -0.00541 -0.00451 2.18149 A23 2.00849 0.00127 -0.00094 0.00635 0.00540 2.01390 A24 2.08865 -0.00001 0.00004 -0.00093 -0.00090 2.08776 D1 3.09388 0.00109 -0.00261 0.06215 0.05949 -3.12982 D2 0.00413 0.00029 0.00069 -0.00517 -0.00444 -0.00030 D3 -0.03930 0.00030 -0.00042 0.02947 0.02900 -0.01030 D4 -3.12905 -0.00049 0.00288 -0.03785 -0.03492 3.11921 D5 -3.11639 0.00043 0.00166 0.01022 0.01188 -3.10452 D6 1.13397 -0.00006 0.00233 0.00165 0.00398 1.13795 D7 -0.97490 -0.00012 0.00286 0.00056 0.00342 -0.97148 D8 -1.07455 0.00053 0.00112 0.01199 0.01311 -1.06144 D9 -3.10737 0.00005 0.00178 0.00343 0.00522 -3.10215 D10 1.06694 -0.00002 0.00232 0.00234 0.00465 1.07159 D11 1.06116 0.00009 0.00222 0.00274 0.00497 1.06613 D12 -0.97166 -0.00040 0.00289 -0.00582 -0.00293 -0.97458 D13 -3.08053 -0.00046 0.00342 -0.00691 -0.00349 -3.08402 D14 2.23201 -0.00045 -0.02141 -0.07175 -0.09320 2.13881 D15 -0.95932 0.00029 -0.02456 -0.00732 -0.03185 -0.99117 D16 0.16670 -0.00053 -0.02114 -0.07407 -0.09523 0.07147 D17 -3.02463 0.00021 -0.02429 -0.00964 -0.03389 -3.05851 D18 -1.95394 -0.00033 -0.02154 -0.06643 -0.08800 -2.04194 D19 1.13792 0.00040 -0.02469 -0.00200 -0.02665 1.11126 D20 -2.11468 0.00016 0.03141 0.09337 0.12476 -1.98992 D21 1.01848 0.00017 0.02881 0.09527 0.12407 1.14255 D22 0.01011 -0.00006 0.03206 0.08644 0.11851 0.12862 D23 -3.13991 -0.00005 0.02946 0.08834 0.11781 -3.02210 D24 2.06444 0.00045 0.03177 0.09536 0.12713 2.19157 D25 -1.08558 0.00046 0.02918 0.09725 0.12643 -0.95914 D26 -3.14129 -0.00009 -0.00271 -0.00233 -0.00505 3.13685 D27 0.00909 -0.00010 -0.00002 -0.00434 -0.00435 0.00474 D28 0.00798 -0.00058 -0.00176 -0.02269 -0.02446 -0.01648 D29 -3.12483 -0.00059 0.00094 -0.02470 -0.02376 3.13460 Item Value Threshold Converged? Maximum Force 0.001609 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.165730 0.001800 NO RMS Displacement 0.060914 0.001200 NO Predicted change in Energy=-2.310645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.601248 -1.544985 0.153998 2 1 0 -3.132459 -2.043902 -0.672928 3 1 0 -4.204917 -2.159118 0.797036 4 6 0 -4.040055 0.503439 1.528330 5 1 0 -3.256495 0.970939 2.119633 6 1 0 -4.586163 -0.167845 2.180729 7 6 0 -5.004614 1.605124 1.015226 8 1 0 -5.808021 1.138563 0.456747 9 1 0 -4.462465 2.252572 0.329677 10 6 0 -3.427559 -0.260923 0.381673 11 1 0 -2.798138 0.316777 -0.274528 12 6 0 -6.824584 2.454089 2.512684 13 1 0 -7.166517 3.055884 3.333324 14 1 0 -7.576092 1.883506 1.998297 15 6 0 -5.560515 2.426890 2.149706 16 1 0 -4.839033 3.018956 2.688049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073540 0.000000 3 H 1.074743 1.823249 0.000000 4 C 2.505470 3.486862 2.766077 0.000000 5 H 3.211301 4.111332 3.527893 1.087273 0.000000 6 H 2.640874 3.711631 2.454613 1.083735 1.751736 7 C 3.554481 4.435112 3.854432 1.551567 2.162828 8 H 3.487540 4.308466 3.682450 2.162724 3.050176 9 H 3.897948 4.608017 4.443846 2.162098 2.510157 10 C 1.315606 2.092434 2.092835 1.508053 2.137114 11 H 2.072384 2.417291 3.042586 2.197156 2.523891 12 C 5.652070 6.634142 5.575643 3.539435 3.884004 13 H 6.632288 7.637506 6.511534 4.421283 4.594378 14 H 5.563755 6.504295 5.399135 3.824790 4.416608 15 C 4.857712 5.818135 4.969792 2.529342 2.725657 16 H 5.364987 6.311980 5.548917 2.882905 2.649886 6 7 8 9 10 6 H 0.000000 7 C 2.162618 0.000000 8 H 2.484301 1.083993 0.000000 9 H 3.049609 1.087700 1.751480 0.000000 10 C 2.141876 2.524010 2.762390 2.718712 0.000000 11 H 3.075740 2.862139 3.204604 2.623423 1.077268 12 C 3.463418 2.505078 2.644029 3.222691 4.842756 13 H 4.287088 3.485987 3.714341 4.120571 5.804590 14 H 3.630564 2.767024 2.461177 3.551785 4.941901 15 C 2.771817 1.507106 2.141764 2.132746 3.860024 16 H 3.236821 2.196514 3.074658 2.508200 4.250793 11 12 13 14 15 11 H 0.000000 12 C 5.343119 0.000000 13 H 6.293015 1.073557 0.000000 14 H 5.518081 1.074674 1.823327 0.000000 15 C 4.237949 1.315433 2.091848 2.093022 0.000000 16 H 4.499320 2.071772 2.415558 3.042449 1.077447 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.830555 0.607538 0.015115 2 1 0 3.795215 0.509185 0.475817 3 1 0 2.654807 1.519591 -0.525575 4 6 0 0.556571 -0.282685 -0.545131 5 1 0 0.425273 -1.124757 -1.220289 6 1 0 0.450226 0.624397 -1.128546 7 6 0 -0.560367 -0.325130 0.530977 8 1 0 -0.454690 0.534126 1.183321 9 1 0 -0.425587 -1.216563 1.139477 10 6 0 1.924270 -0.343387 0.087275 11 1 0 2.145989 -1.252084 0.621707 12 6 0 -2.821501 0.617662 0.007686 13 1 0 -3.784261 0.552873 -0.462866 14 1 0 -2.630855 1.509951 0.575488 15 6 0 -1.931479 -0.345572 -0.094325 16 1 0 -2.164418 -1.227268 -0.668122 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5202694 1.4192851 1.3757240 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3088629268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692532102 A.U. after 13 cycles Convg = 0.2240D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000474955 -0.001239285 0.000567849 2 1 -0.000524071 0.000478514 -0.000459499 3 1 -0.000525302 0.000389483 -0.000233314 4 6 -0.001236731 0.000130064 -0.000027709 5 1 0.000134410 -0.000196893 -0.000577119 6 1 -0.000011565 -0.000058651 -0.000122269 7 6 -0.000303566 0.000156641 -0.001223710 8 1 0.000011043 -0.000045958 0.000379281 9 1 -0.000169454 -0.000303446 0.000372575 10 6 0.002988308 -0.000032470 0.001310461 11 1 -0.000837890 0.000040954 -0.000600323 12 6 -0.001356622 0.000355723 -0.000150025 13 1 0.000318215 -0.000272666 0.000200853 14 1 0.000258265 -0.000265226 -0.000078642 15 6 0.000942408 0.001243556 0.000421772 16 1 -0.000162402 -0.000380339 0.000219820 ------------------------------------------------------------------- Cartesian Forces: Max 0.002988308 RMS 0.000709300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001292036 RMS 0.000396075 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.28D-04 DEPred=-2.31D-04 R= 5.52D-01 SS= 1.41D+00 RLast= 3.57D-01 DXNew= 2.4000D+00 1.0698D+00 Trust test= 5.52D-01 RLast= 3.57D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00195 0.00237 0.00241 0.01259 0.01736 Eigenvalues --- 0.02622 0.02682 0.02708 0.03618 0.04054 Eigenvalues --- 0.04293 0.05310 0.05386 0.08978 0.09185 Eigenvalues --- 0.12564 0.12649 0.15150 0.15986 0.16000 Eigenvalues --- 0.16001 0.16004 0.16065 0.20676 0.21646 Eigenvalues --- 0.22013 0.23040 0.27239 0.28548 0.29344 Eigenvalues --- 0.36956 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37245 0.37284 0.37472 Eigenvalues --- 0.54014 0.62148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.41724117D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68730 0.32740 -0.01470 Iteration 1 RMS(Cart)= 0.01362544 RMS(Int)= 0.00010219 Iteration 2 RMS(Cart)= 0.00013518 RMS(Int)= 0.00001497 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001497 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02870 -0.00010 0.00008 -0.00037 -0.00028 2.02841 R2 2.03097 -0.00007 0.00040 -0.00059 -0.00019 2.03078 R3 2.48613 0.00046 0.00049 0.00077 0.00126 2.48739 R4 2.05465 -0.00030 -0.00017 -0.00049 -0.00066 2.05398 R5 2.04796 -0.00003 0.00064 -0.00092 -0.00028 2.04769 R6 2.93204 0.00059 -0.00088 0.00169 0.00081 2.93285 R7 2.84981 0.00038 -0.00142 0.00381 0.00238 2.85219 R8 2.04845 -0.00018 0.00044 -0.00097 -0.00054 2.04791 R9 2.05546 -0.00050 0.00047 -0.00186 -0.00139 2.05406 R10 2.84802 0.00083 -0.00103 0.00463 0.00360 2.85162 R11 2.03574 -0.00010 0.00021 -0.00059 -0.00038 2.03537 R12 2.02873 -0.00010 0.00009 -0.00044 -0.00034 2.02838 R13 2.03084 0.00000 0.00033 -0.00035 -0.00002 2.03082 R14 2.48581 0.00074 0.00067 0.00058 0.00126 2.48707 R15 2.03608 -0.00021 0.00055 -0.00116 -0.00061 2.03547 A1 2.02705 0.00041 -0.00249 0.00551 0.00300 2.03004 A2 2.12851 -0.00023 0.00113 -0.00266 -0.00155 2.12696 A3 2.12743 -0.00015 0.00140 -0.00262 -0.00125 2.12619 A4 1.87769 0.00031 -0.00082 0.00222 0.00139 1.87908 A5 1.89923 -0.00017 -0.00027 -0.00018 -0.00044 1.89879 A6 1.91638 -0.00074 -0.00131 -0.00148 -0.00278 1.91360 A7 1.90247 -0.00036 0.00120 -0.00183 -0.00063 1.90184 A8 1.92670 -0.00036 0.00188 -0.00328 -0.00140 1.92530 A9 1.94006 0.00129 -0.00071 0.00451 0.00380 1.94386 A10 1.90236 0.00009 -0.00016 0.00010 -0.00006 1.90229 A11 1.89782 0.00000 0.00024 -0.00073 -0.00049 1.89732 A12 1.94715 -0.00029 0.00200 -0.00438 -0.00237 1.94478 A13 1.87643 0.00009 -0.00218 0.00501 0.00283 1.87925 A14 1.92744 -0.00004 0.00127 -0.00292 -0.00165 1.92579 A15 1.91105 0.00016 -0.00135 0.00329 0.00194 1.91299 A16 2.18055 -0.00048 0.00021 -0.00276 -0.00250 2.17805 A17 2.08878 0.00009 0.00057 -0.00054 0.00008 2.08886 A18 2.01380 0.00040 -0.00111 0.00340 0.00234 2.01614 A19 2.02726 0.00038 -0.00259 0.00555 0.00298 2.03024 A20 2.12773 -0.00010 0.00071 -0.00176 -0.00105 2.12669 A21 2.12813 -0.00027 0.00189 -0.00377 -0.00188 2.12626 A22 2.18149 -0.00072 0.00154 -0.00530 -0.00378 2.17771 A23 2.01390 0.00048 -0.00182 0.00469 0.00285 2.01675 A24 2.08776 0.00024 0.00029 0.00054 0.00081 2.08856 D1 -3.12982 -0.00108 -0.01897 -0.00747 -0.02642 3.12695 D2 -0.00030 -0.00025 0.00148 0.00297 0.00443 0.00413 D3 -0.01030 0.00013 -0.00913 0.00573 -0.00337 -0.01367 D4 3.11921 0.00096 0.01133 0.01617 0.02748 -3.13649 D5 -3.10452 0.00001 -0.00348 0.00322 -0.00025 -3.10477 D6 1.13795 -0.00015 -0.00092 -0.00240 -0.00332 1.13463 D7 -0.97148 -0.00016 -0.00067 -0.00325 -0.00392 -0.97540 D8 -1.06144 0.00008 -0.00394 0.00475 0.00081 -1.06063 D9 -3.10215 -0.00008 -0.00138 -0.00087 -0.00225 -3.10441 D10 1.07159 -0.00009 -0.00113 -0.00172 -0.00285 1.06874 D11 1.06613 0.00023 -0.00124 0.00234 0.00110 1.06723 D12 -0.97458 0.00007 0.00132 -0.00329 -0.00197 -0.97655 D13 -3.08402 0.00005 0.00158 -0.00414 -0.00257 -3.08659 D14 2.13881 0.00028 0.02612 -0.00080 0.02534 2.16414 D15 -0.99117 -0.00052 0.00649 -0.01082 -0.00434 -0.99552 D16 0.07147 0.00058 0.02679 -0.00061 0.02620 0.09767 D17 -3.05851 -0.00022 0.00716 -0.01063 -0.00349 -3.06200 D18 -2.04194 0.00041 0.02447 0.00091 0.02540 -2.01654 D19 1.11126 -0.00039 0.00484 -0.00911 -0.00428 1.10698 D20 -1.98992 0.00007 -0.03457 0.01644 -0.01813 -2.00805 D21 1.14255 -0.00020 -0.03472 0.00628 -0.02844 1.11411 D22 0.12862 -0.00003 -0.03253 0.01158 -0.02095 0.10767 D23 -3.02210 -0.00030 -0.03268 0.00143 -0.03125 -3.05335 D24 2.19157 0.00015 -0.03526 0.01797 -0.01729 2.17429 D25 -0.95914 -0.00012 -0.03541 0.00782 -0.02759 -0.98674 D26 3.13685 -0.00047 0.00119 -0.01332 -0.01212 3.12472 D27 0.00474 -0.00019 0.00136 -0.00279 -0.00143 0.00330 D28 -0.01648 0.00003 0.00740 -0.01100 -0.00359 -0.02007 D29 3.13460 0.00031 0.00756 -0.00046 0.00710 -3.14149 Item Value Threshold Converged? Maximum Force 0.001292 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.038589 0.001800 NO RMS Displacement 0.013633 0.001200 NO Predicted change in Energy=-7.169885D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.604258 -1.543561 0.158339 2 1 0 -3.152880 -2.042626 -0.677936 3 1 0 -4.220535 -2.148381 0.798068 4 6 0 -4.029616 0.509598 1.529997 5 1 0 -3.245772 0.985984 2.113130 6 1 0 -4.568480 -0.160735 2.189121 7 6 0 -5.004132 1.602354 1.015312 8 1 0 -5.807705 1.127363 0.464784 9 1 0 -4.469052 2.249729 0.325322 10 6 0 -3.414575 -0.261339 0.387453 11 1 0 -2.793663 0.313421 -0.279028 12 6 0 -6.828539 2.454718 2.505155 13 1 0 -7.171670 3.045693 3.332890 14 1 0 -7.577383 1.891650 1.978759 15 6 0 -5.561102 2.423949 2.151921 16 1 0 -4.839516 3.002147 2.704368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073389 0.000000 3 H 1.074643 1.824736 0.000000 4 C 2.505562 3.486759 2.763516 0.000000 5 H 3.216880 4.119606 3.536070 1.086922 0.000000 6 H 2.639320 3.710183 2.450883 1.083589 1.752226 7 C 3.548357 4.424942 3.837869 1.551998 2.162625 8 H 3.476050 4.289841 3.655227 2.162848 3.049678 9 H 3.894202 4.600343 4.430420 2.161574 2.507932 10 C 1.316270 2.092014 2.092631 1.509313 2.135947 11 H 2.072857 2.416428 3.042461 2.199691 2.525701 12 C 5.647103 6.623341 5.559168 3.545193 3.891926 13 H 6.623100 7.624197 6.489447 4.422069 4.598140 14 H 5.558806 6.489436 5.383708 3.833810 4.427317 15 C 4.852293 5.810157 4.953407 2.529225 2.725803 16 H 5.354586 6.303528 5.526758 2.871913 2.637138 6 7 8 9 10 6 H 0.000000 7 C 2.162430 0.000000 8 H 2.483589 1.083710 0.000000 9 H 3.048601 1.086964 1.752469 0.000000 10 C 2.141874 2.528686 2.767949 2.724196 0.000000 11 H 3.076778 2.867550 3.209394 2.630867 1.077069 12 C 3.471072 2.504919 2.639525 3.218831 4.849410 13 H 4.285555 3.486059 3.710313 4.121063 5.807565 14 H 3.648291 2.762886 2.451125 3.538897 4.949402 15 C 2.768984 1.509011 2.142050 2.135273 3.864155 16 H 3.216017 2.199870 3.077002 2.522545 4.248399 11 12 13 14 15 11 H 0.000000 12 C 5.349492 0.000000 13 H 6.299064 1.073375 0.000000 14 H 5.520180 1.074665 1.824853 0.000000 15 C 4.245299 1.316100 2.091693 2.092538 0.000000 16 H 4.507263 2.072578 2.415756 3.042306 1.077124 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.824560 0.615020 0.002769 2 1 0 3.782908 0.541308 0.480578 3 1 0 2.635646 1.517496 -0.549233 4 6 0 0.557921 -0.304590 -0.539916 5 1 0 0.425849 -1.168596 -1.186018 6 1 0 0.451557 0.583114 -1.152154 7 6 0 -0.558825 -0.310859 0.537830 8 1 0 -0.452537 0.569368 1.160991 9 1 0 -0.425545 -1.182852 1.172933 10 6 0 1.929422 -0.346175 0.088799 11 1 0 2.153381 -1.234428 0.655303 12 6 0 -2.822542 0.617012 0.000002 13 1 0 -3.780659 0.548469 -0.479005 14 1 0 -2.632637 1.514620 0.559593 15 6 0 -1.930598 -0.346557 -0.089928 16 1 0 -2.157595 -1.231604 -0.660332 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4418593 1.4204301 1.3763382 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2647486807 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692600203 A.U. after 10 cycles Convg = 0.9343D-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 -0.000307787 0.000242172 -0.000061781 2 1 0.000034968 0.000028696 0.000009068 3 1 0.000182024 0.000007645 0.000113159 4 6 -0.000053001 -0.000294146 0.000048718 5 1 0.000035164 -0.000005897 -0.000097471 6 1 0.000053959 -0.000091432 0.000029700 7 6 0.000003206 0.000303483 -0.000293686 8 1 -0.000004156 0.000061082 0.000074250 9 1 -0.000101445 0.000044030 -0.000003043 10 6 -0.000036531 -0.000025509 0.000106733 11 1 0.000107833 -0.000032854 0.000094871 12 6 -0.000083554 -0.000004246 -0.000079371 13 1 -0.000018850 0.000047099 -0.000028681 14 1 0.000067388 -0.000023830 0.000048173 15 6 0.000111889 -0.000197698 0.000112657 16 1 0.000008892 -0.000058595 -0.000073297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307787 RMS 0.000116566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000318764 RMS 0.000088261 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.81D-05 DEPred=-7.17D-05 R= 9.50D-01 SS= 1.41D+00 RLast= 8.67D-02 DXNew= 2.4000D+00 2.6012D-01 Trust test= 9.50D-01 RLast= 8.67D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00237 0.00241 0.01269 0.01725 Eigenvalues --- 0.02675 0.02694 0.02782 0.03895 0.04020 Eigenvalues --- 0.04288 0.05243 0.05377 0.08979 0.09152 Eigenvalues --- 0.12539 0.12684 0.14778 0.15985 0.16000 Eigenvalues --- 0.16002 0.16021 0.16073 0.20274 0.21351 Eigenvalues --- 0.22035 0.23321 0.27978 0.28577 0.29114 Eigenvalues --- 0.36834 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37250 0.37282 0.37471 Eigenvalues --- 0.54003 0.62189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.40308233D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92066 0.05449 0.01065 0.01420 Iteration 1 RMS(Cart)= 0.00288719 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02841 -0.00001 0.00002 -0.00005 -0.00003 2.02838 R2 2.03078 -0.00004 0.00004 -0.00015 -0.00011 2.03067 R3 2.48739 -0.00027 -0.00009 -0.00026 -0.00034 2.48705 R4 2.05398 -0.00003 0.00003 -0.00017 -0.00015 2.05384 R5 2.04769 0.00005 0.00008 0.00003 0.00011 2.04779 R6 2.93285 0.00021 -0.00016 0.00086 0.00070 2.93355 R7 2.85219 -0.00032 -0.00012 -0.00075 -0.00087 2.85131 R8 2.04791 -0.00006 0.00006 -0.00026 -0.00019 2.04772 R9 2.05406 -0.00002 0.00012 -0.00026 -0.00014 2.05393 R10 2.85162 -0.00018 -0.00012 -0.00020 -0.00032 2.85130 R11 2.03537 -0.00001 0.00001 -0.00008 -0.00007 2.03530 R12 2.02838 0.00001 0.00002 -0.00002 0.00000 2.02839 R13 2.03082 -0.00006 0.00002 -0.00017 -0.00015 2.03068 R14 2.48707 0.00002 -0.00009 0.00025 0.00016 2.48723 R15 2.03547 -0.00006 0.00006 -0.00025 -0.00019 2.03528 A1 2.03004 0.00005 -0.00029 0.00074 0.00045 2.03049 A2 2.12696 -0.00003 0.00016 -0.00039 -0.00023 2.12672 A3 2.12619 -0.00003 0.00012 -0.00034 -0.00022 2.12596 A4 1.87908 0.00001 -0.00010 0.00045 0.00035 1.87943 A5 1.89879 0.00000 -0.00002 -0.00017 -0.00019 1.89860 A6 1.91360 -0.00005 0.00019 -0.00131 -0.00112 1.91248 A7 1.90184 0.00008 0.00017 0.00090 0.00107 1.90292 A8 1.92530 -0.00004 0.00011 -0.00032 -0.00022 1.92508 A9 1.94386 0.00000 -0.00034 0.00046 0.00013 1.94399 A10 1.90229 0.00008 -0.00004 0.00019 0.00015 1.90245 A11 1.89732 0.00016 0.00004 0.00138 0.00142 1.89874 A12 1.94478 -0.00023 0.00043 -0.00151 -0.00107 1.94370 A13 1.87925 -0.00004 -0.00030 0.00050 0.00021 1.87946 A14 1.92579 0.00001 0.00006 -0.00092 -0.00086 1.92493 A15 1.91299 0.00003 -0.00023 0.00046 0.00023 1.91322 A16 2.17805 -0.00014 0.00004 -0.00087 -0.00082 2.17723 A17 2.08886 0.00008 0.00005 0.00031 0.00036 2.08922 A18 2.01614 0.00006 -0.00009 0.00054 0.00045 2.01659 A19 2.03024 0.00001 -0.00029 0.00052 0.00023 2.03047 A20 2.12669 0.00003 0.00008 0.00001 0.00009 2.12678 A21 2.12626 -0.00004 0.00021 -0.00053 -0.00032 2.12594 A22 2.17771 -0.00006 0.00029 -0.00078 -0.00049 2.17723 A23 2.01675 -0.00004 -0.00023 0.00015 -0.00008 2.01667 A24 2.08856 0.00010 -0.00005 0.00065 0.00060 2.08917 D1 3.12695 0.00004 0.00097 -0.00147 -0.00049 3.12646 D2 0.00413 0.00001 -0.00034 0.00047 0.00014 0.00427 D3 -0.01367 -0.00017 -0.00040 -0.00542 -0.00581 -0.01949 D4 -3.13649 -0.00019 -0.00171 -0.00348 -0.00519 3.14151 D5 -3.10477 0.00001 -0.00050 -0.00064 -0.00114 -3.10591 D6 1.13463 -0.00007 -0.00015 -0.00212 -0.00227 1.13237 D7 -0.97540 -0.00007 -0.00016 -0.00265 -0.00282 -0.97822 D8 -1.06063 0.00007 -0.00054 0.00031 -0.00023 -1.06086 D9 -3.10441 -0.00001 -0.00019 -0.00117 -0.00136 -3.10577 D10 1.06874 -0.00001 -0.00021 -0.00170 -0.00191 1.06683 D11 1.06723 0.00007 -0.00051 0.00081 0.00030 1.06753 D12 -0.97655 -0.00001 -0.00017 -0.00066 -0.00083 -0.97738 D13 -3.08659 -0.00001 -0.00018 -0.00120 -0.00138 -3.08796 D14 2.16414 0.00000 0.00323 0.00370 0.00693 2.17107 D15 -0.99552 0.00002 0.00449 0.00183 0.00632 -0.98919 D16 0.09767 0.00004 0.00317 0.00414 0.00732 0.10498 D17 -3.06200 0.00007 0.00443 0.00228 0.00671 -3.05529 D18 -2.01654 -0.00003 0.00311 0.00291 0.00602 -2.01052 D19 1.10698 -0.00001 0.00437 0.00104 0.00542 1.11240 D20 -2.00805 0.00002 -0.00595 0.00298 -0.00297 -2.01102 D21 1.11411 0.00006 -0.00476 0.00420 -0.00056 1.11355 D22 0.10767 -0.00003 -0.00566 0.00158 -0.00408 0.10359 D23 -3.05335 0.00002 -0.00447 0.00280 -0.00167 -3.05503 D24 2.17429 -0.00005 -0.00613 0.00192 -0.00420 2.17008 D25 -0.98674 -0.00001 -0.00494 0.00314 -0.00180 -0.98854 D26 3.12472 0.00007 0.00146 0.00118 0.00264 3.12736 D27 0.00330 0.00003 0.00022 -0.00008 0.00015 0.00345 D28 -0.02007 0.00007 0.00113 0.00227 0.00340 -0.01667 D29 -3.14149 0.00003 -0.00010 0.00101 0.00091 -3.14058 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.008746 0.001800 NO RMS Displacement 0.002886 0.001200 NO Predicted change in Energy=-2.658738D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.608017 -1.542015 0.157680 2 1 0 -3.157265 -2.042026 -0.678345 3 1 0 -4.224057 -2.145635 0.798672 4 6 0 -4.027840 0.510407 1.530119 5 1 0 -3.243170 0.988164 2.110869 6 1 0 -4.564615 -0.160049 2.190912 7 6 0 -5.003779 1.602284 1.015151 8 1 0 -5.807634 1.126411 0.466000 9 1 0 -4.470818 2.250713 0.324627 10 6 0 -3.413305 -0.260989 0.388223 11 1 0 -2.789034 0.312048 -0.276542 12 6 0 -6.828922 2.453477 2.504097 13 1 0 -7.173179 3.044956 3.331006 14 1 0 -7.576737 1.889609 1.977254 15 6 0 -5.560926 2.422295 2.152594 16 1 0 -4.839577 3.000316 2.705338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073372 0.000000 3 H 1.074585 1.824927 0.000000 4 C 2.504450 3.485703 2.761896 0.000000 5 H 3.217121 4.119362 3.536198 1.086844 0.000000 6 H 2.637981 3.708788 2.448849 1.083645 1.752432 7 C 3.545422 4.422503 3.834282 1.552367 2.162749 8 H 3.471869 4.286371 3.650298 2.163210 3.049784 9 H 3.893209 4.599889 4.428711 2.162893 2.508348 10 C 1.316088 2.091702 2.092289 1.508850 2.134675 11 H 2.072879 2.416341 3.042298 2.199548 2.522519 12 C 5.643036 6.619558 5.553884 3.545450 3.893506 13 H 6.619719 7.621014 6.484772 4.422702 4.600446 14 H 5.553163 6.483956 5.377054 3.833640 4.428347 15 C 4.848637 5.807061 4.948363 2.528467 2.725888 16 H 5.351641 6.301166 5.522232 2.870488 2.636411 6 7 8 9 10 6 H 0.000000 7 C 2.163584 0.000000 8 H 2.485035 1.083607 0.000000 9 H 3.050179 1.086891 1.752460 0.000000 10 C 2.141353 2.528721 2.768346 2.725991 0.000000 11 H 3.076344 2.870239 3.213488 2.635948 1.077032 12 C 3.472130 2.504524 2.637797 3.217431 4.848885 13 H 4.286779 3.485798 3.708610 4.119696 5.807400 14 H 3.649606 2.761940 2.448690 3.536708 4.948156 15 C 2.768140 1.508843 2.141209 2.135238 3.863326 16 H 3.213742 2.199588 3.076245 2.523028 4.247279 11 12 13 14 15 11 H 0.000000 12 C 5.351483 0.000000 13 H 6.301105 1.073377 0.000000 14 H 5.521811 1.074587 1.824920 0.000000 15 C 4.247026 1.316184 2.091823 2.092365 0.000000 16 H 4.508117 2.072927 2.416434 3.042338 1.077023 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821453 0.617408 0.002017 2 1 0 3.780076 0.547057 0.479741 3 1 0 2.631040 1.516598 -0.554699 4 6 0 0.558327 -0.308692 -0.539154 5 1 0 0.426872 -1.177146 -1.179262 6 1 0 0.452284 0.574965 -1.157370 7 6 0 -0.558380 -0.308982 0.539183 8 1 0 -0.452336 0.574794 1.157163 9 1 0 -0.426571 -1.177335 1.179434 10 6 0 1.929668 -0.346561 0.089032 11 1 0 2.156312 -1.233659 0.656207 12 6 0 -2.821581 0.617334 -0.001646 13 1 0 -3.780390 0.547006 -0.479012 14 1 0 -2.630481 1.517076 0.553948 15 6 0 -1.929535 -0.346455 -0.089416 16 1 0 -2.156524 -1.233667 -0.656258 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4175475 1.4218645 1.3774187 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2947675282 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692602060 A.U. after 9 cycles Convg = 0.3997D-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 0.000132548 -0.000041805 0.000036770 2 1 -0.000016174 -0.000025106 -0.000009224 3 1 -0.000050853 0.000009355 -0.000042810 4 6 0.000171805 -0.000057729 -0.000029531 5 1 -0.000024607 0.000063589 0.000061376 6 1 -0.000034754 0.000054223 -0.000014667 7 6 -0.000051839 -0.000047569 0.000080795 8 1 0.000013783 -0.000018653 -0.000028995 9 1 0.000022525 -0.000020828 0.000019378 10 6 -0.000147869 0.000024702 -0.000060057 11 1 0.000005112 -0.000001185 0.000005866 12 6 0.000119627 -0.000031141 0.000030616 13 1 -0.000014343 -0.000010472 0.000008175 14 1 -0.000006194 0.000028929 -0.000015008 15 6 -0.000124844 0.000077381 -0.000045434 16 1 0.000006075 -0.000003691 0.000002751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171805 RMS 0.000056710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000089411 RMS 0.000029782 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= -1.86D-06 DEPred=-2.66D-06 R= 6.98D-01 SS= 1.41D+00 RLast= 2.04D-02 DXNew= 2.4000D+00 6.1111D-02 Trust test= 6.98D-01 RLast= 2.04D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00230 0.00237 0.01300 0.01757 Eigenvalues --- 0.02676 0.02688 0.02969 0.03933 0.04284 Eigenvalues --- 0.04444 0.05251 0.05387 0.08978 0.09894 Eigenvalues --- 0.12537 0.12673 0.14954 0.15916 0.15991 Eigenvalues --- 0.16000 0.16013 0.16089 0.20614 0.21337 Eigenvalues --- 0.22080 0.23289 0.28205 0.28532 0.29040 Eigenvalues --- 0.36757 0.37206 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37278 0.37407 0.37461 Eigenvalues --- 0.54620 0.61971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.65849167D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73811 0.24622 0.01493 -0.00403 0.00476 Iteration 1 RMS(Cart)= 0.00094447 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02838 0.00001 0.00001 0.00002 0.00003 2.02841 R2 2.03067 0.00000 0.00003 -0.00003 0.00000 2.03067 R3 2.48705 0.00005 0.00006 -0.00004 0.00002 2.48707 R4 2.05384 0.00004 0.00004 0.00005 0.00009 2.05393 R5 2.04779 -0.00003 -0.00002 -0.00001 -0.00003 2.04776 R6 2.93355 -0.00001 -0.00021 0.00021 0.00000 2.93355 R7 2.85131 0.00004 0.00024 -0.00024 0.00000 2.85132 R8 2.04772 0.00001 0.00006 -0.00003 0.00003 2.04775 R9 2.05393 -0.00001 0.00005 -0.00006 -0.00001 2.05391 R10 2.85130 0.00003 0.00010 -0.00011 -0.00001 2.85129 R11 2.03530 0.00000 0.00001 -0.00001 0.00000 2.03530 R12 2.02839 0.00001 0.00000 0.00001 0.00002 2.02840 R13 2.03068 0.00000 0.00004 -0.00005 -0.00001 2.03067 R14 2.48723 -0.00009 -0.00007 -0.00006 -0.00014 2.48709 R15 2.03528 0.00000 0.00005 -0.00004 0.00001 2.03529 A1 2.03049 -0.00002 -0.00012 -0.00002 -0.00014 2.03035 A2 2.12672 0.00003 0.00007 0.00008 0.00016 2.12688 A3 2.12596 -0.00001 0.00005 -0.00006 -0.00001 2.12595 A4 1.87943 0.00000 -0.00009 0.00009 0.00000 1.87943 A5 1.89860 -0.00003 0.00005 -0.00022 -0.00017 1.89843 A6 1.91248 0.00007 0.00036 0.00022 0.00058 1.91306 A7 1.90292 -0.00004 -0.00026 -0.00020 -0.00046 1.90246 A8 1.92508 0.00003 0.00004 0.00012 0.00016 1.92524 A9 1.94399 -0.00003 -0.00009 -0.00002 -0.00011 1.94388 A10 1.90245 -0.00002 -0.00005 0.00004 -0.00001 1.90244 A11 1.89874 -0.00004 -0.00037 0.00008 -0.00028 1.89846 A12 1.94370 0.00004 0.00035 -0.00021 0.00014 1.94385 A13 1.87946 0.00001 -0.00007 0.00002 -0.00005 1.87941 A14 1.92493 0.00002 0.00020 0.00011 0.00031 1.92524 A15 1.91322 -0.00001 -0.00009 -0.00004 -0.00013 1.91310 A16 2.17723 0.00006 0.00020 0.00000 0.00021 2.17744 A17 2.08922 -0.00003 -0.00009 0.00003 -0.00006 2.08915 A18 2.01659 -0.00003 -0.00010 -0.00003 -0.00013 2.01646 A19 2.03047 -0.00001 -0.00007 -0.00005 -0.00011 2.03035 A20 2.12678 0.00002 -0.00003 0.00013 0.00011 2.12688 A21 2.12594 0.00000 0.00009 -0.00008 0.00001 2.12594 A22 2.17723 0.00004 0.00015 0.00003 0.00018 2.17740 A23 2.01667 -0.00002 0.00001 -0.00017 -0.00016 2.01651 A24 2.08917 -0.00002 -0.00017 0.00014 -0.00004 2.08913 D1 3.12646 0.00000 0.00062 -0.00044 0.00018 3.12664 D2 0.00427 -0.00002 -0.00013 -0.00076 -0.00089 0.00337 D3 -0.01949 0.00007 0.00157 0.00028 0.00185 -0.01763 D4 3.14151 0.00005 0.00082 -0.00004 0.00078 -3.14090 D5 -3.10591 0.00001 0.00022 0.00011 0.00033 -3.10558 D6 1.13237 0.00003 0.00054 0.00001 0.00055 1.13292 D7 -0.97822 0.00004 0.00067 0.00014 0.00080 -0.97741 D8 -1.06086 -0.00003 -0.00001 -0.00001 -0.00003 -1.06089 D9 -3.10577 -0.00001 0.00031 -0.00011 0.00020 -3.10557 D10 1.06683 0.00000 0.00044 0.00001 0.00045 1.06728 D11 1.06753 -0.00003 -0.00020 -0.00001 -0.00021 1.06732 D12 -0.97738 -0.00001 0.00012 -0.00011 0.00001 -0.97737 D13 -3.08796 0.00000 0.00025 0.00002 0.00027 -3.08770 D14 2.17107 0.00002 -0.00116 0.00193 0.00077 2.17184 D15 -0.98919 0.00004 -0.00044 0.00224 0.00180 -0.98740 D16 0.10498 -0.00004 -0.00129 0.00161 0.00032 0.10530 D17 -3.05529 -0.00002 -0.00057 0.00192 0.00135 -3.05393 D18 -2.01052 0.00001 -0.00092 0.00179 0.00087 -2.00965 D19 1.11240 0.00003 -0.00020 0.00210 0.00190 1.11430 D20 -2.01102 0.00000 -0.00047 0.00162 0.00115 -2.00987 D21 1.11355 -0.00002 -0.00082 0.00082 0.00001 1.11355 D22 0.10359 0.00001 -0.00016 0.00160 0.00144 0.10503 D23 -3.05503 -0.00001 -0.00051 0.00081 0.00030 -3.05473 D24 2.17008 0.00003 -0.00018 0.00167 0.00149 2.17158 D25 -0.98854 0.00001 -0.00053 0.00088 0.00035 -0.98818 D26 3.12736 -0.00002 -0.00037 -0.00042 -0.00079 3.12657 D27 0.00345 0.00000 -0.00001 0.00041 0.00040 0.00385 D28 -0.01667 -0.00004 -0.00074 -0.00049 -0.00123 -0.01790 D29 -3.14058 -0.00002 -0.00037 0.00033 -0.00004 -3.14063 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003558 0.001800 NO RMS Displacement 0.000945 0.001200 YES Predicted change in Energy=-3.104555D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.608107 -1.541885 0.157573 2 1 0 -3.157112 -2.042008 -0.678273 3 1 0 -4.225940 -2.145095 0.797222 4 6 0 -4.027704 0.510584 1.530276 5 1 0 -3.243485 0.988853 2.111303 6 1 0 -4.564761 -0.159606 2.191080 7 6 0 -5.003908 1.602058 1.014949 8 1 0 -5.807554 1.125812 0.465787 9 1 0 -4.470859 2.250198 0.324231 10 6 0 -3.413092 -0.260966 0.388525 11 1 0 -2.787566 0.311771 -0.275322 12 6 0 -6.828704 2.453080 2.504494 13 1 0 -7.172785 3.044541 3.331500 14 1 0 -7.576633 1.888841 1.978220 15 6 0 -5.561055 2.422680 2.151941 16 1 0 -4.839610 3.001106 2.704147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073386 0.000000 3 H 1.074583 1.824857 0.000000 4 C 2.504597 3.485878 2.762119 0.000000 5 H 3.217864 4.120111 3.537465 1.086892 0.000000 6 H 2.638377 3.709191 2.449451 1.083627 1.752454 7 C 3.545100 4.422315 3.833249 1.552369 2.162661 8 H 3.471192 4.285884 3.648313 2.163217 3.049743 9 H 3.892559 4.599345 4.427450 2.162680 2.508200 10 C 1.316102 2.091816 2.092294 1.508852 2.135130 11 H 2.072855 2.416446 3.042279 2.199466 2.522356 12 C 5.642697 6.619396 5.552691 3.545137 3.892604 13 H 6.619369 7.620819 6.483733 4.422316 4.599363 14 H 5.552822 6.483879 5.375365 3.833424 4.427625 15 C 4.848638 5.807107 4.947967 2.528586 2.725554 16 H 5.351673 6.301155 5.522349 2.870516 2.635952 6 7 8 9 10 6 H 0.000000 7 C 2.163237 0.000000 8 H 2.484647 1.083623 0.000000 9 H 3.049770 1.086884 1.752437 0.000000 10 C 2.141453 2.528629 2.768135 2.725610 0.000000 11 H 3.076322 2.870855 3.214379 2.636368 1.077035 12 C 3.471282 2.504569 2.638317 3.217785 4.848689 13 H 4.285896 3.485856 3.709136 4.120079 5.807131 14 H 3.648673 2.762073 2.449348 3.537243 4.948118 15 C 2.768093 1.508836 2.141436 2.135135 3.863333 16 H 3.213857 2.199481 3.076345 2.522665 4.247137 11 12 13 14 15 11 H 0.000000 12 C 5.351951 0.000000 13 H 6.301376 1.073386 0.000000 14 H 5.522749 1.074582 1.824857 0.000000 15 C 4.247327 1.316112 2.091827 2.092299 0.000000 16 H 4.507842 2.072846 2.416437 3.042269 1.077029 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821330 0.617473 0.001983 2 1 0 3.780116 0.547106 0.479411 3 1 0 2.630120 1.517595 -0.552948 4 6 0 0.558188 -0.308935 -0.539275 5 1 0 0.425994 -1.177448 -1.179231 6 1 0 0.451750 0.574681 -1.157452 7 6 0 -0.558194 -0.308666 0.539400 8 1 0 -0.451757 0.575277 1.157100 9 1 0 -0.426006 -1.176823 1.179829 10 6 0 1.929648 -0.346639 0.088665 11 1 0 2.156880 -1.234357 0.654638 12 6 0 -2.821365 0.617415 -0.002165 13 1 0 -3.780117 0.546887 -0.479635 14 1 0 -2.630303 1.517597 0.552718 15 6 0 -1.929618 -0.346677 -0.088562 16 1 0 -2.156617 -1.234338 -0.654707 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4153227 1.4220077 1.3774918 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2966342044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692602357 A.U. after 8 cycles Convg = 0.5565D-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 -0.000017351 -0.000003295 -0.000024256 2 1 0.000003827 -0.000002673 0.000005606 3 1 0.000002951 -0.000004144 0.000006179 4 6 0.000031288 -0.000032897 0.000010571 5 1 -0.000009754 0.000002846 0.000001816 6 1 -0.000006068 0.000011346 -0.000000962 7 6 -0.000027060 0.000031375 -0.000016587 8 1 0.000006431 -0.000005456 -0.000001888 9 1 0.000008311 -0.000008289 -0.000002961 10 6 0.000018618 0.000014819 0.000014898 11 1 -0.000006824 -0.000000976 -0.000007057 12 6 0.000004553 0.000006836 0.000007408 13 1 -0.000001108 -0.000002306 -0.000000299 14 1 -0.000004831 0.000002674 -0.000005686 15 6 -0.000004319 -0.000023840 0.000021457 16 1 0.000001337 0.000013980 -0.000008238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032897 RMS 0.000012963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000023274 RMS 0.000005991 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= -2.97D-07 DEPred=-3.10D-07 R= 9.58D-01 Trust test= 9.58D-01 RLast= 5.06D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00224 0.00237 0.01398 0.01917 Eigenvalues --- 0.02659 0.02688 0.02997 0.03942 0.04266 Eigenvalues --- 0.04588 0.05241 0.05388 0.08924 0.09055 Eigenvalues --- 0.12537 0.12693 0.14871 0.15883 0.15987 Eigenvalues --- 0.16001 0.16020 0.16079 0.20447 0.21315 Eigenvalues --- 0.22121 0.23293 0.28132 0.28561 0.28993 Eigenvalues --- 0.36766 0.37220 0.37227 0.37230 0.37230 Eigenvalues --- 0.37232 0.37241 0.37270 0.37409 0.37540 Eigenvalues --- 0.54370 0.62177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.82780880D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.86396 0.09372 0.03947 0.00346 -0.00061 Iteration 1 RMS(Cart)= 0.00026536 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02841 0.00000 0.00000 0.00000 0.00000 2.02840 R2 2.03067 0.00000 0.00000 0.00000 0.00001 2.03068 R3 2.48707 0.00001 0.00001 0.00001 0.00002 2.48709 R4 2.05393 0.00000 0.00000 0.00000 0.00000 2.05392 R5 2.04776 0.00000 0.00000 -0.00001 -0.00002 2.04774 R6 2.93355 0.00002 -0.00003 0.00011 0.00008 2.93363 R7 2.85132 0.00000 0.00003 -0.00003 0.00000 2.85132 R8 2.04775 0.00000 0.00000 -0.00001 0.00000 2.04775 R9 2.05391 0.00000 0.00001 -0.00001 0.00000 2.05391 R10 2.85129 0.00001 0.00001 0.00002 0.00003 2.85132 R11 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R12 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R13 2.03067 0.00000 0.00001 0.00000 0.00001 2.03067 R14 2.48709 0.00000 0.00001 -0.00001 -0.00001 2.48708 R15 2.03529 0.00000 0.00001 0.00000 0.00001 2.03530 A1 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 A2 2.12688 0.00000 -0.00001 0.00003 0.00002 2.12690 A3 2.12595 0.00000 0.00001 -0.00002 -0.00001 2.12594 A4 1.87943 0.00000 -0.00002 0.00002 0.00001 1.87943 A5 1.89843 0.00000 0.00003 -0.00007 -0.00004 1.89838 A6 1.91306 0.00001 -0.00002 0.00014 0.00012 1.91318 A7 1.90246 -0.00001 0.00002 -0.00013 -0.00012 1.90234 A8 1.92524 0.00001 -0.00001 0.00009 0.00008 1.92532 A9 1.94388 -0.00001 0.00000 -0.00005 -0.00005 1.94383 A10 1.90244 0.00000 0.00000 -0.00005 -0.00005 1.90238 A11 1.89846 -0.00001 -0.00002 -0.00006 -0.00008 1.89838 A12 1.94385 -0.00001 0.00003 -0.00006 -0.00003 1.94382 A13 1.87941 0.00000 -0.00001 0.00002 0.00001 1.87943 A14 1.92524 0.00001 0.00000 0.00009 0.00008 1.92532 A15 1.91310 0.00001 0.00000 0.00007 0.00007 1.91317 A16 2.17744 0.00000 0.00001 0.00000 0.00002 2.17745 A17 2.08915 0.00000 -0.00001 -0.00002 -0.00003 2.08913 A18 2.01646 0.00000 -0.00001 0.00002 0.00001 2.01647 A19 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 A20 2.12688 0.00000 -0.00002 0.00004 0.00002 2.12690 A21 2.12594 0.00000 0.00001 -0.00002 -0.00001 2.12594 A22 2.17740 0.00001 0.00000 0.00004 0.00004 2.17744 A23 2.01651 -0.00001 0.00002 -0.00005 -0.00003 2.01648 A24 2.08913 0.00000 -0.00002 0.00002 -0.00001 2.08913 D1 3.12664 0.00000 0.00011 -0.00013 -0.00002 3.12662 D2 0.00337 0.00001 0.00010 0.00025 0.00035 0.00373 D3 -0.01763 -0.00001 0.00002 -0.00030 -0.00028 -0.01792 D4 -3.14090 0.00000 0.00001 0.00008 0.00009 -3.14081 D5 -3.10558 0.00000 0.00001 0.00015 0.00016 -3.10542 D6 1.13292 0.00001 0.00003 0.00019 0.00023 1.13314 D7 -0.97741 0.00000 0.00002 0.00019 0.00021 -0.97720 D8 -1.06089 0.00000 0.00002 0.00006 0.00008 -1.06080 D9 -3.10557 0.00000 0.00004 0.00011 0.00015 -3.10543 D10 1.06728 0.00000 0.00003 0.00010 0.00013 1.06741 D11 1.06732 0.00000 0.00002 0.00006 0.00007 1.06739 D12 -0.97737 0.00000 0.00004 0.00010 0.00014 -0.97723 D13 -3.08770 0.00000 0.00003 0.00010 0.00012 -3.08757 D14 2.17184 0.00001 -0.00053 0.00073 0.00021 2.17205 D15 -0.98740 0.00000 -0.00052 0.00037 -0.00015 -0.98755 D16 0.10530 0.00000 -0.00049 0.00056 0.00008 0.10538 D17 -3.05393 -0.00001 -0.00048 0.00020 -0.00028 -3.05421 D18 -2.00965 0.00000 -0.00050 0.00070 0.00020 -2.00945 D19 1.11430 0.00000 -0.00049 0.00033 -0.00016 1.11414 D20 -2.00987 0.00000 0.00010 0.00026 0.00036 -2.00951 D21 1.11355 0.00000 0.00018 0.00057 0.00075 1.11430 D22 0.10503 -0.00001 0.00011 0.00022 0.00033 0.10536 D23 -3.05473 0.00000 0.00019 0.00053 0.00072 -3.05401 D24 2.17158 0.00000 0.00010 0.00033 0.00044 2.17201 D25 -0.98818 0.00001 0.00018 0.00064 0.00082 -0.98736 D26 3.12657 0.00000 0.00003 0.00010 0.00013 3.12670 D27 0.00385 0.00000 -0.00006 -0.00021 -0.00027 0.00357 D28 -0.01790 0.00000 0.00002 -0.00006 -0.00004 -0.01794 D29 -3.14063 -0.00001 -0.00007 -0.00037 -0.00044 -3.14107 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001092 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-1.945349D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,10) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0869 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5524 -DE/DX = 0.0 ! ! R7 R(4,10) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0836 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0869 -DE/DX = 0.0 ! ! R10 R(7,15) 1.5088 -DE/DX = 0.0 ! ! R11 R(10,11) 1.077 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0734 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0746 -DE/DX = 0.0 ! ! R14 R(12,15) 1.3161 -DE/DX = 0.0 ! ! R15 R(15,16) 1.077 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3305 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.8612 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.8081 -DE/DX = 0.0 ! ! A4 A(5,4,6) 107.6831 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.7718 -DE/DX = 0.0 ! ! A6 A(5,4,10) 109.6103 -DE/DX = 0.0 ! ! A7 A(6,4,7) 109.0029 -DE/DX = 0.0 ! ! A8 A(6,4,10) 110.3082 -DE/DX = 0.0 ! ! A9 A(7,4,10) 111.3761 -DE/DX = 0.0 ! ! A10 A(4,7,8) 109.0016 -DE/DX = 0.0 ! ! A11 A(4,7,9) 108.7738 -DE/DX = 0.0 ! ! A12 A(4,7,15) 111.3741 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.6825 -DE/DX = 0.0 ! ! A14 A(8,7,15) 110.3082 -DE/DX = 0.0 ! ! A15 A(9,7,15) 109.6124 -DE/DX = 0.0 ! ! A16 A(1,10,4) 124.7579 -DE/DX = 0.0 ! ! A17 A(1,10,11) 119.6998 -DE/DX = 0.0 ! ! A18 A(4,10,11) 115.5348 -DE/DX = 0.0 ! ! A19 A(13,12,14) 116.3307 -DE/DX = 0.0 ! ! A20 A(13,12,15) 121.8615 -DE/DX = 0.0 ! ! A21 A(14,12,15) 121.8076 -DE/DX = 0.0 ! ! A22 A(7,15,12) 124.7558 -DE/DX = 0.0 ! ! A23 A(7,15,16) 115.5377 -DE/DX = 0.0 ! ! A24 A(12,15,16) 119.6984 -DE/DX = 0.0 ! ! D1 D(2,1,10,4) 179.1432 -DE/DX = 0.0 ! ! D2 D(2,1,10,11) 0.1933 -DE/DX = 0.0 ! ! D3 D(3,1,10,4) -1.0103 -DE/DX = 0.0 ! ! D4 D(3,1,10,11) -179.9602 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) -177.9367 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) 64.9113 -DE/DX = 0.0 ! ! D7 D(5,4,7,15) -56.0017 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) -60.7843 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) -177.9363 -DE/DX = 0.0 ! ! D10 D(6,4,7,15) 61.1507 -DE/DX = 0.0 ! ! D11 D(10,4,7,8) 61.1529 -DE/DX = 0.0 ! ! D12 D(10,4,7,9) -55.9991 -DE/DX = 0.0 ! ! D13 D(10,4,7,15) -176.9121 -DE/DX = 0.0 ! ! D14 D(5,4,10,1) 124.4372 -DE/DX = 0.0 ! ! D15 D(5,4,10,11) -56.5737 -DE/DX = 0.0 ! ! D16 D(6,4,10,1) 6.0334 -DE/DX = 0.0 ! ! D17 D(6,4,10,11) -174.9775 -DE/DX = 0.0 ! ! D18 D(7,4,10,1) -115.1447 -DE/DX = 0.0 ! ! D19 D(7,4,10,11) 63.8444 -DE/DX = 0.0 ! ! D20 D(4,7,15,12) -115.1572 -DE/DX = 0.0 ! ! D21 D(4,7,15,16) 63.802 -DE/DX = 0.0 ! ! D22 D(8,7,15,12) 6.0179 -DE/DX = 0.0 ! ! D23 D(8,7,15,16) -175.0229 -DE/DX = 0.0 ! ! D24 D(9,7,15,12) 124.4221 -DE/DX = 0.0 ! ! D25 D(9,7,15,16) -56.6187 -DE/DX = 0.0 ! ! D26 D(13,12,15,7) 179.1393 -DE/DX = 0.0 ! ! D27 D(13,12,15,16) 0.2205 -DE/DX = 0.0 ! ! D28 D(14,12,15,7) -1.0257 -DE/DX = 0.0 ! ! D29 D(14,12,15,16) -179.9446 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.608107 -1.541885 0.157573 2 1 0 -3.157112 -2.042008 -0.678273 3 1 0 -4.225940 -2.145095 0.797222 4 6 0 -4.027704 0.510584 1.530276 5 1 0 -3.243485 0.988853 2.111303 6 1 0 -4.564761 -0.159606 2.191080 7 6 0 -5.003908 1.602058 1.014949 8 1 0 -5.807554 1.125812 0.465787 9 1 0 -4.470859 2.250198 0.324231 10 6 0 -3.413092 -0.260966 0.388525 11 1 0 -2.787566 0.311771 -0.275322 12 6 0 -6.828704 2.453080 2.504494 13 1 0 -7.172785 3.044541 3.331500 14 1 0 -7.576633 1.888841 1.978220 15 6 0 -5.561055 2.422680 2.151941 16 1 0 -4.839610 3.001106 2.704147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073386 0.000000 3 H 1.074583 1.824857 0.000000 4 C 2.504597 3.485878 2.762119 0.000000 5 H 3.217864 4.120111 3.537465 1.086892 0.000000 6 H 2.638377 3.709191 2.449451 1.083627 1.752454 7 C 3.545100 4.422315 3.833249 1.552369 2.162661 8 H 3.471192 4.285884 3.648313 2.163217 3.049743 9 H 3.892559 4.599345 4.427450 2.162680 2.508200 10 C 1.316102 2.091816 2.092294 1.508852 2.135130 11 H 2.072855 2.416446 3.042279 2.199466 2.522356 12 C 5.642697 6.619396 5.552691 3.545137 3.892604 13 H 6.619369 7.620819 6.483733 4.422316 4.599363 14 H 5.552822 6.483879 5.375365 3.833424 4.427625 15 C 4.848638 5.807107 4.947967 2.528586 2.725554 16 H 5.351673 6.301155 5.522349 2.870516 2.635952 6 7 8 9 10 6 H 0.000000 7 C 2.163237 0.000000 8 H 2.484647 1.083623 0.000000 9 H 3.049770 1.086884 1.752437 0.000000 10 C 2.141453 2.528629 2.768135 2.725610 0.000000 11 H 3.076322 2.870855 3.214379 2.636368 1.077035 12 C 3.471282 2.504569 2.638317 3.217785 4.848689 13 H 4.285896 3.485856 3.709136 4.120079 5.807131 14 H 3.648673 2.762073 2.449348 3.537243 4.948118 15 C 2.768093 1.508836 2.141436 2.135135 3.863333 16 H 3.213857 2.199481 3.076345 2.522665 4.247137 11 12 13 14 15 11 H 0.000000 12 C 5.351951 0.000000 13 H 6.301376 1.073386 0.000000 14 H 5.522749 1.074582 1.824857 0.000000 15 C 4.247327 1.316112 2.091827 2.092299 0.000000 16 H 4.507842 2.072846 2.416437 3.042269 1.077029 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821330 0.617473 0.001983 2 1 0 3.780116 0.547106 0.479411 3 1 0 2.630120 1.517595 -0.552948 4 6 0 0.558188 -0.308935 -0.539275 5 1 0 0.425994 -1.177448 -1.179231 6 1 0 0.451750 0.574681 -1.157452 7 6 0 -0.558194 -0.308666 0.539400 8 1 0 -0.451757 0.575277 1.157100 9 1 0 -0.426006 -1.176823 1.179829 10 6 0 1.929648 -0.346639 0.088665 11 1 0 2.156880 -1.234357 0.654638 12 6 0 -2.821365 0.617415 -0.002165 13 1 0 -3.780117 0.546887 -0.479635 14 1 0 -2.630303 1.517597 0.552718 15 6 0 -1.929618 -0.346677 -0.088562 16 1 0 -2.156617 -1.234338 -0.654707 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4153227 1.4220077 1.3774918 ********************************************************************** 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 -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05385 -0.97653 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63384 -0.60301 Alpha occ. eigenvalues -- -0.59556 -0.54877 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46332 -0.37325 -0.35181 Alpha virt. eigenvalues -- 0.18369 0.19669 0.27887 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30701 0.33669 0.35885 0.36285 0.36851 Alpha virt. eigenvalues -- 0.38330 0.39352 0.43978 0.51374 0.52702 Alpha virt. eigenvalues -- 0.60498 0.60504 0.86232 0.89315 0.93991 Alpha virt. eigenvalues -- 0.95000 0.97506 0.99924 1.01452 1.02002 Alpha virt. eigenvalues -- 1.08619 1.10574 1.12083 1.12152 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31663 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39102 1.41125 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47148 1.62021 1.64191 1.73402 Alpha virt. eigenvalues -- 1.73435 1.79838 1.99837 2.14837 2.23386 Alpha virt. eigenvalues -- 2.53135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194355 0.396082 0.399771 -0.079764 0.000965 0.001737 2 H 0.396082 0.466463 -0.021613 0.002631 -0.000062 0.000057 3 H 0.399771 -0.021613 0.468198 -0.001870 0.000058 0.002200 4 C -0.079764 0.002631 -0.001870 5.464885 0.385500 0.389220 5 H 0.000965 -0.000062 0.000058 0.385500 0.512187 -0.022515 6 H 0.001737 0.000057 0.002200 0.389220 -0.022515 0.488035 7 C 0.000820 -0.000068 0.000055 0.233666 -0.050093 -0.042660 8 H 0.000842 -0.000009 0.000054 -0.042661 0.003074 -0.001120 9 H 0.000192 0.000000 0.000004 -0.050088 -0.000966 0.003074 10 C 0.545297 -0.051328 -0.054733 0.272577 -0.048115 -0.047384 11 H -0.040747 -0.002133 0.002314 -0.040299 -0.000488 0.002134 12 C 0.000000 0.000000 0.000000 0.000821 0.000192 0.000842 13 H 0.000000 0.000000 0.000000 -0.000068 0.000000 -0.000009 14 H 0.000000 0.000000 0.000000 0.000055 0.000004 0.000054 15 C -0.000035 0.000001 -0.000002 -0.081852 0.000339 0.000412 16 H 0.000000 0.000000 0.000000 -0.000070 0.001578 0.000191 7 8 9 10 11 12 1 C 0.000820 0.000842 0.000192 0.545297 -0.040747 0.000000 2 H -0.000068 -0.000009 0.000000 -0.051328 -0.002133 0.000000 3 H 0.000055 0.000054 0.000004 -0.054733 0.002314 0.000000 4 C 0.233666 -0.042661 -0.050088 0.272577 -0.040299 0.000821 5 H -0.050093 0.003074 -0.000966 -0.048115 -0.000488 0.000192 6 H -0.042660 -0.001120 0.003074 -0.047384 0.002134 0.000842 7 C 5.464882 0.389219 0.385499 -0.081844 -0.000068 -0.079769 8 H 0.389219 0.488039 -0.022515 0.000412 0.000191 0.001736 9 H 0.385499 -0.022515 0.512176 0.000340 0.001576 0.000964 10 C -0.081844 0.000412 0.000340 5.269471 0.397885 -0.000035 11 H -0.000068 0.000191 0.001576 0.397885 0.460075 0.000000 12 C -0.079769 0.001736 0.000964 -0.000035 0.000000 5.194358 13 H 0.002631 0.000057 -0.000062 0.000001 0.000000 0.396082 14 H -0.001870 0.002200 0.000058 -0.000002 0.000000 0.399770 15 C 0.272571 -0.047385 -0.048116 0.004569 -0.000063 0.545299 16 H -0.040296 0.002134 -0.000487 -0.000063 0.000002 -0.040748 13 14 15 16 1 C 0.000000 0.000000 -0.000035 0.000000 2 H 0.000000 0.000000 0.000001 0.000000 3 H 0.000000 0.000000 -0.000002 0.000000 4 C -0.000068 0.000055 -0.081852 -0.000070 5 H 0.000000 0.000004 0.000339 0.001578 6 H -0.000009 0.000054 0.000412 0.000191 7 C 0.002631 -0.001870 0.272571 -0.040296 8 H 0.000057 0.002200 -0.047385 0.002134 9 H -0.000062 0.000058 -0.048116 -0.000487 10 C 0.000001 -0.000002 0.004569 -0.000063 11 H 0.000000 0.000000 -0.000063 0.000002 12 C 0.396082 0.399770 0.545299 -0.040748 13 H 0.466465 -0.021613 -0.051327 -0.002133 14 H -0.021613 0.468199 -0.054733 0.002314 15 C -0.051327 -0.054733 5.269491 0.397885 16 H -0.002133 0.002314 0.397885 0.460073 Mulliken atomic charges: 1 1 C -0.419514 2 H 0.209979 3 H 0.205566 4 C -0.452684 5 H 0.218343 6 H 0.225731 7 C -0.452675 8 H 0.225731 9 H 0.218353 10 C -0.207048 11 H 0.219622 12 C -0.419511 13 H 0.209977 14 H 0.205564 15 C -0.207053 16 H 0.219620 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003970 4 C -0.008610 7 C -0.008591 10 C 0.012574 12 C -0.003970 15 C 0.012567 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.2021 Z= -0.0001 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1943 YY= -37.1318 ZZ= -40.7034 XY= -0.0002 XZ= 1.8697 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1845 YY= 1.8780 ZZ= -1.6935 XY= -0.0002 XZ= 1.8697 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= -0.0820 ZZZ= -0.0001 XYY= 0.0007 XXY= 4.8104 XXZ= -0.0007 XZZ= -0.0004 YZZ= -0.7237 YYZ= -0.0002 XYZ= -5.0234 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3359 YYYY= -120.6430 ZZZZ= -94.9167 XXXY= -0.0004 XXXZ= 41.5785 YYYX= -0.0025 YYYZ= 0.0011 ZZZX= 1.2350 ZZZY= -0.0017 XXYY= -185.2568 XXZZ= -198.7028 YYZZ= -33.6433 XXYZ= 0.0005 YYXZ= -1.9413 ZZXY= 0.0012 N-N= 2.132966342044D+02 E-N=-9.647740042222D+02 KE= 2.312830151182D+02 1|1|UNPC-CHWS-275|FOpt|RHF|3-21G|C6H10|ALF10|05-Mar-2013|0||# opt hf/3 -21g geom=connectivity||Title Card Required||0,1|C,-3.6081072341,-1.54 1885441,0.157573368|H,-3.1571124637,-2.0420077409,-0.6782730445|H,-4.2 259397897,-2.1450952671,0.7972215832|C,-4.0277044346,0.5105841722,1.53 02755778|H,-3.2434845922,0.9888528721,2.1113030458|H,-4.5647609971,-0. 1596060297,2.1910801763|C,-5.003907548,1.602058472,1.0149494704|H,-5.8 075542654,1.1258122184,0.4657868222|H,-4.4708592907,2.2501981049,0.324 23091|C,-3.4130919399,-0.2609663772,0.3885250991|H,-2.7875663178,0.311 7712087,-0.2753220806|C,-6.828704487,2.4530800808,2.5044941989|H,-7.17 27849415,3.0445408878,3.3315004799|H,-7.5766327556,1.8888412365,1.9782 197721|C,-5.5610553835,2.4226803852,2.1519414317|H,-4.8396095392,3.001 1057272,2.7041470997||Version=EM64W-G09RevC.01|State=1-A|HF=-231.69260 24|RMSD=5.565e-009|RMSF=1.296e-005|Dipole=0.0603541,0.0515142,-0.00498 51|Quadrupole=0.1366518,-0.1292221,-0.0074297,1.3831024,-0.9319672,0.9 538364|PG=C01 [X(C6H10)]||@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 13:15:27 2013.