Entering Link 1 = C:\G09W\l1.exe PID= 4912. 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 09-Mar-2013 ****************************************** %chk=rl_gauche15hexadieneopt3.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; -------------------------------- 15hexadiene optimization gauche3 -------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.02582 2.11531 -1.08743 C -0.63548 1.05128 -0.5106 H 0.86265 2.52334 -0.65264 H -0.43292 2.54738 -1.97764 H -1.52395 0.64325 -0.94539 C -0.38014 -1.07418 0.80904 C -0.04956 0.42943 0.77064 H 0.02696 -1.50625 1.69925 H -1.44194 -1.20622 0.80183 H 1.01224 0.56146 0.77785 H -0.47456 0.91003 1.62696 C 0.23155 -1.7659 -0.42342 C 0.61986 -3.06219 -0.34984 H 0.34996 -1.22302 -1.33784 H 1.04486 -3.5428 -1.20616 H 0.50145 -3.60507 0.56458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,7) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! R9 R(6,12) 1.54 estimate D2E/DX2 ! ! R10 R(7,10) 1.07 estimate D2E/DX2 ! ! R11 R(7,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,7) 120.0 estimate D2E/DX2 ! ! A7 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A8 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A9 A(7,6,12) 109.4712 estimate D2E/DX2 ! ! A10 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A11 A(8,6,12) 109.4712 estimate D2E/DX2 ! ! A12 A(9,6,12) 109.4712 estimate D2E/DX2 ! ! A13 A(2,7,6) 109.4712 estimate D2E/DX2 ! ! A14 A(2,7,10) 109.4712 estimate D2E/DX2 ! ! A15 A(2,7,11) 109.4712 estimate D2E/DX2 ! ! A16 A(6,7,10) 109.4712 estimate D2E/DX2 ! ! A17 A(6,7,11) 109.4712 estimate D2E/DX2 ! ! A18 A(10,7,11) 109.4712 estimate D2E/DX2 ! ! A19 A(6,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(6,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9999 estimate D2E/DX2 ! ! D2 D(3,1,2,7) 0.0001 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.0001 estimate D2E/DX2 ! ! D4 D(4,1,2,7) 179.9999 estimate D2E/DX2 ! ! D5 D(1,2,7,6) -150.0 estimate D2E/DX2 ! ! D6 D(1,2,7,10) -30.0 estimate D2E/DX2 ! ! D7 D(1,2,7,11) 90.0 estimate D2E/DX2 ! ! D8 D(5,2,7,6) 30.0 estimate D2E/DX2 ! ! D9 D(5,2,7,10) 150.0 estimate D2E/DX2 ! ! D10 D(5,2,7,11) -90.0 estimate D2E/DX2 ! ! D11 D(8,6,7,2) 180.0 estimate D2E/DX2 ! ! D12 D(8,6,7,10) 60.0 estimate D2E/DX2 ! ! D13 D(8,6,7,11) -60.0 estimate D2E/DX2 ! ! D14 D(9,6,7,2) -60.0 estimate D2E/DX2 ! ! D15 D(9,6,7,10) 180.0 estimate D2E/DX2 ! ! D16 D(9,6,7,11) 60.0 estimate D2E/DX2 ! ! D17 D(12,6,7,2) 60.0 estimate D2E/DX2 ! ! D18 D(12,6,7,10) -60.0 estimate D2E/DX2 ! ! D19 D(12,6,7,11) 180.0 estimate D2E/DX2 ! ! D20 D(7,6,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(7,6,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(8,6,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(8,6,12,14) -150.0 estimate D2E/DX2 ! ! D24 D(9,6,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(9,6,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(6,12,13,15) -179.9999 estimate D2E/DX2 ! ! D27 D(6,12,13,16) -0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 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 -0.025817 2.115308 -1.087426 2 6 0 -0.635483 1.051283 -0.510603 3 1 0 0.862650 2.523340 -0.652644 4 1 0 -0.432919 2.547377 -1.977642 5 1 0 -1.523949 0.643250 -0.945387 6 6 0 -0.380140 -1.074184 0.809039 7 6 0 -0.049558 0.429426 0.770640 8 1 0 0.026964 -1.506253 1.699254 9 1 0 -1.441937 -1.206221 0.801826 10 1 0 1.012240 0.561463 0.777853 11 1 0 -0.474562 0.910034 1.626962 12 6 0 0.231549 -1.765900 -0.423424 13 6 0 0.619858 -3.062191 -0.349843 14 1 0 0.349963 -1.223021 -1.337842 15 1 0 1.044863 -3.542799 -1.206165 16 1 0 0.501446 -3.605070 0.564575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 3.052261 2.425200 0.000000 6 C 3.727598 2.514809 4.077159 4.569910 2.708485 7 C 2.509019 1.540000 2.691159 3.490808 2.272510 8 H 4.569911 3.444314 4.739981 5.492083 3.744306 9 H 4.075197 2.732978 4.619116 4.778395 2.545589 10 H 2.640315 2.148263 2.432624 3.691218 3.067328 11 H 3.003658 2.148263 3.096368 3.959267 2.790944 12 C 3.946000 2.948875 4.341476 4.632653 3.026256 13 C 5.269480 4.303765 5.598999 5.935092 4.322138 14 H 3.368733 2.613022 3.842859 3.903607 2.673674 15 H 5.759742 4.940947 6.094065 6.314211 4.918314 16 H 5.977444 4.912254 6.258554 6.722240 4.942715 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 1.070000 2.148263 0.000000 9 H 1.070000 2.148263 1.747303 0.000000 10 H 2.148263 1.070000 2.468846 3.024610 0.000000 11 H 2.148263 1.070000 2.468846 2.468846 1.747303 12 C 1.540000 2.514809 2.148263 2.148263 2.732978 13 C 2.509019 3.727598 2.640315 3.003658 3.815302 14 H 2.272510 2.708485 3.067328 2.790944 2.845902 15 H 3.490808 4.569910 3.691218 3.959267 4.558767 16 H 2.691159 4.077158 2.432624 3.096369 4.203141 11 12 13 14 15 11 H 0.000000 12 C 3.444314 0.000000 13 C 4.569911 1.355200 0.000000 14 H 3.744306 1.070000 2.105120 0.000000 15 H 5.492083 2.105120 1.070000 2.425200 0.000000 16 H 4.739981 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.577954 -0.717780 -0.185248 2 6 0 -1.542877 -0.103170 0.437197 3 1 0 -2.804578 -0.483616 -1.204418 4 1 0 -3.168574 -1.437211 0.342469 5 1 0 -1.316252 -0.337335 1.456368 6 6 0 0.745134 0.919490 0.228780 7 6 0 -0.692824 0.932272 -0.322322 8 1 0 1.335756 1.638920 -0.298938 9 1 0 0.730205 1.165111 1.270100 10 1 0 -0.677895 0.686651 -1.363642 11 1 0 -1.116232 1.906204 -0.191628 12 6 0 1.354526 -0.482245 0.040679 13 6 0 2.690451 -0.621743 -0.139352 14 1 0 0.723152 -1.346037 0.052129 15 1 0 3.113859 -1.595675 -0.270047 16 1 0 3.321824 0.242049 -0.150804 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1949549 1.7598773 1.5583797 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 215.8553174536 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) = -231.680690660 A.U. after 12 cycles Convg = 0.2877D-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 -- -11.17883 -11.17406 -11.16593 -11.16548 -11.16141 Alpha occ. eigenvalues -- -11.15727 -1.09575 -1.03809 -0.97241 -0.85530 Alpha occ. eigenvalues -- -0.77420 -0.75116 -0.64629 -0.62387 -0.61109 Alpha occ. eigenvalues -- -0.59943 -0.54921 -0.52992 -0.49958 -0.47612 Alpha occ. eigenvalues -- -0.46790 -0.35641 -0.34821 Alpha virt. eigenvalues -- 0.17124 0.18739 0.29173 0.29863 0.30381 Alpha virt. eigenvalues -- 0.31080 0.32515 0.36347 0.36723 0.37271 Alpha virt. eigenvalues -- 0.38918 0.40144 0.44990 0.48587 0.51226 Alpha virt. eigenvalues -- 0.56574 0.56869 0.86596 0.90685 0.93731 Alpha virt. eigenvalues -- 0.97794 0.98906 1.01442 1.02046 1.02742 Alpha virt. eigenvalues -- 1.06019 1.09813 1.10004 1.10640 1.15910 Alpha virt. eigenvalues -- 1.18337 1.19696 1.31018 1.32909 1.35946 Alpha virt. eigenvalues -- 1.36977 1.38035 1.40272 1.41514 1.44087 Alpha virt. eigenvalues -- 1.44840 1.51050 1.56172 1.65866 1.66399 Alpha virt. eigenvalues -- 1.74410 1.76708 2.01809 2.08726 2.24283 Alpha virt. eigenvalues -- 2.53744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214323 0.537397 0.400032 0.393950 -0.038507 0.002681 2 C 0.537397 5.307826 -0.054026 -0.051294 0.397992 -0.088569 3 H 0.400032 -0.054026 0.461016 -0.018763 0.001957 0.000019 4 H 0.393950 -0.051294 -0.018763 0.464194 -0.001271 -0.000076 5 H -0.038507 0.397992 0.001957 -0.001271 0.443255 -0.002099 6 C 0.002681 -0.088569 0.000019 -0.000076 -0.002099 5.448924 7 C -0.084069 0.272556 -0.001363 0.002611 -0.032774 0.248611 8 H -0.000063 0.003823 0.000001 0.000001 0.000029 0.395193 9 H 0.000031 -0.002003 0.000002 0.000001 0.001851 0.384550 10 H -0.000018 -0.046859 0.001619 0.000058 0.001736 -0.042144 11 H -0.001143 -0.046075 0.000254 -0.000058 0.001007 -0.042987 12 C -0.000387 -0.005981 -0.000002 -0.000002 0.000127 0.270990 13 C 0.000012 0.000104 0.000000 0.000000 -0.000025 -0.084349 14 H 0.000844 0.004838 0.000012 0.000027 0.000157 -0.031507 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002630 16 H 0.000000 -0.000002 0.000000 0.000000 0.000000 -0.001384 7 8 9 10 11 12 1 C -0.084069 -0.000063 0.000031 -0.000018 -0.001143 -0.000387 2 C 0.272556 0.003823 -0.002003 -0.046859 -0.046075 -0.005981 3 H -0.001363 0.000001 0.000002 0.001619 0.000254 -0.000002 4 H 0.002611 0.000001 0.000001 0.000058 -0.000058 -0.000002 5 H -0.032774 0.000029 0.001851 0.001736 0.001007 0.000127 6 C 0.248611 0.395193 0.384550 -0.042144 -0.042987 0.270990 7 C 5.446335 -0.039105 -0.046765 0.389456 0.387249 -0.089802 8 H -0.039105 0.480606 -0.021844 -0.001289 -0.001541 -0.045176 9 H -0.046765 -0.021844 0.502964 0.003274 -0.001435 -0.048435 10 H 0.389456 -0.001289 0.003274 0.484241 -0.021378 -0.000067 11 H 0.387249 -0.001541 -0.001435 -0.021378 0.490427 0.004117 12 C -0.089802 -0.045176 -0.048435 -0.000067 0.004117 5.311986 13 C 0.002707 -0.000328 -0.001252 0.000188 -0.000049 0.538754 14 H -0.004335 0.001549 0.001099 0.000496 0.000094 0.394423 15 H -0.000074 0.000062 -0.000062 -0.000003 0.000000 -0.051284 16 H 0.000004 0.001607 0.000284 0.000009 0.000000 -0.054627 13 14 15 16 1 C 0.000012 0.000844 0.000000 0.000000 2 C 0.000104 0.004838 0.000000 -0.000002 3 H 0.000000 0.000012 0.000000 0.000000 4 H 0.000000 0.000027 0.000000 0.000000 5 H -0.000025 0.000157 0.000000 0.000000 6 C -0.084349 -0.031507 0.002630 -0.001384 7 C 0.002707 -0.004335 -0.000074 0.000004 8 H -0.000328 0.001549 0.000062 0.001607 9 H -0.001252 0.001099 -0.000062 0.000284 10 H 0.000188 0.000496 -0.000003 0.000009 11 H -0.000049 0.000094 0.000000 0.000000 12 C 0.538754 0.394423 -0.051284 -0.054627 13 C 5.212627 -0.036862 0.394393 0.400391 14 H -0.036862 0.428356 -0.001150 0.001878 15 H 0.394393 -0.001150 0.465251 -0.019057 16 H 0.400391 0.001878 -0.019057 0.465645 Mulliken atomic charges: 1 1 C -0.425081 2 C -0.229727 3 H 0.209243 4 H 0.210623 5 H 0.226565 6 C -0.460480 7 C -0.451244 8 H 0.226477 9 H 0.227743 10 H 0.230682 11 H 0.231518 12 C -0.224634 13 C -0.426312 14 H 0.240081 15 H 0.209293 16 H 0.205252 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005215 2 C -0.003161 6 C -0.006260 7 C 0.010957 12 C 0.015448 13 C -0.011767 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 807.1498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1073 Y= 0.3213 Z= 0.0413 Tot= 0.3413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6870 YY= -37.9281 ZZ= -39.4052 XY= 1.5013 XZ= 0.1656 YZ= -0.5361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6802 YY= 1.0787 ZZ= -0.3985 XY= 1.5013 XZ= 0.1656 YZ= -0.5361 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3787 YYY= 0.4487 ZZZ= 0.7923 XYY= 2.1848 XXY= -4.2029 XXZ= -4.2057 XZZ= -6.1301 YZZ= 1.1361 YYZ= 0.2316 XYZ= 1.9322 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -835.2917 YYYY= -187.2898 ZZZZ= -79.2650 XXXY= 20.4574 XXXZ= 1.5536 YYYX= -4.5770 YYYZ= -1.5140 ZZZX= 3.4499 ZZZY= -0.6589 XXYY= -160.5270 XXZZ= -160.8944 YYZZ= -47.7220 XXYZ= -2.1739 YYXZ= -4.5381 ZZXY= 4.7563 N-N= 2.158553174536D+02 E-N=-9.698064490440D+02 KE= 2.311302371982D+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 -0.029533132 -0.042501978 0.016405497 2 6 0.039834005 0.045329817 -0.005098484 3 1 0.002340829 0.003577704 -0.002998540 4 1 0.002767849 0.004920338 -0.001462024 5 1 -0.003453703 -0.003006547 0.002490421 6 6 0.017319703 0.007219523 -0.023753033 7 6 -0.021878803 -0.007451102 -0.019969089 8 1 0.001143664 -0.006694121 0.007356836 9 1 -0.011187206 -0.001158887 0.001400542 10 1 0.008582695 0.003068738 0.001038722 11 1 -0.003356273 0.005934389 0.009262372 12 6 0.008710212 -0.054625931 0.024072791 13 6 -0.012781439 0.051914991 -0.009799977 14 1 -0.001776276 0.004060741 0.000154605 15 1 0.001090566 -0.005489660 0.000970615 16 1 0.002177308 -0.005098013 -0.000071255 ------------------------------------------------------------------- Cartesian Forces: Max 0.054625931 RMS 0.018070895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042770010 RMS 0.009151993 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=-1.56859207D-02 EMin= 2.36824108D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06654504 RMS(Int)= 0.00205096 Iteration 2 RMS(Cart)= 0.00267761 RMS(Int)= 0.00018511 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00018509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04277 0.00000 -0.07707 -0.07707 2.48389 R2 2.02201 0.00209 0.00000 0.00539 0.00539 2.02739 R3 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R4 2.02201 0.00300 0.00000 0.00774 0.00774 2.02975 R5 2.91018 -0.00896 0.00000 -0.02977 -0.02977 2.88041 R6 2.91018 0.00864 0.00000 0.02871 0.02871 2.93889 R7 2.02201 0.00926 0.00000 0.02386 0.02386 2.04587 R8 2.02201 0.01124 0.00000 0.02896 0.02896 2.05096 R9 2.91018 -0.00914 0.00000 -0.03038 -0.03038 2.87980 R10 2.02201 0.00890 0.00000 0.02295 0.02295 2.04495 R11 2.02201 0.01141 0.00000 0.02941 0.02941 2.05142 R12 2.56096 -0.04274 0.00000 -0.07701 -0.07701 2.48395 R13 2.02201 0.00173 0.00000 0.00446 0.00446 2.02647 R14 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 R15 2.02201 0.00228 0.00000 0.00589 0.00589 2.02790 A1 2.09440 0.00275 0.00000 0.01564 0.01564 2.11004 A2 2.09440 0.00406 0.00000 0.02311 0.02311 2.11751 A3 2.09440 -0.00681 0.00000 -0.03876 -0.03876 2.05564 A4 2.09440 -0.00377 0.00000 -0.01011 -0.01014 2.08426 A5 2.09440 0.01565 0.00000 0.06638 0.06636 2.16076 A6 2.09440 -0.01188 0.00000 -0.05627 -0.05629 2.03810 A7 1.91063 -0.00073 0.00000 0.00493 0.00518 1.91581 A8 1.91063 -0.00373 0.00000 -0.01109 -0.01155 1.89908 A9 1.91063 0.01166 0.00000 0.05673 0.05644 1.96707 A10 1.91063 0.00022 0.00000 -0.02310 -0.02332 1.88731 A11 1.91063 -0.00558 0.00000 -0.03035 -0.03075 1.87989 A12 1.91063 -0.00184 0.00000 0.00289 0.00248 1.91311 A13 1.91063 0.01236 0.00000 0.05923 0.05900 1.96963 A14 1.91063 -0.00330 0.00000 -0.00872 -0.00919 1.90144 A15 1.91063 -0.00469 0.00000 -0.02207 -0.02244 1.88819 A16 1.91063 -0.00293 0.00000 -0.00604 -0.00628 1.90436 A17 1.91063 -0.00201 0.00000 -0.00237 -0.00227 1.90837 A18 1.91063 0.00057 0.00000 -0.02003 -0.02034 1.89029 A19 2.09440 0.01455 0.00000 0.06175 0.06175 2.15614 A20 2.09440 -0.01138 0.00000 -0.05426 -0.05426 2.04014 A21 2.09440 -0.00317 0.00000 -0.00749 -0.00749 2.08690 A22 2.09440 0.00370 0.00000 0.02107 0.02107 2.11546 A23 2.09440 0.00323 0.00000 0.01840 0.01840 2.11279 A24 2.09440 -0.00693 0.00000 -0.03947 -0.03947 2.05493 D1 -3.14159 0.00047 0.00000 0.00879 0.00869 -3.13290 D2 0.00000 0.00084 0.00000 0.02208 0.02217 0.02217 D3 0.00000 0.00043 0.00000 0.00772 0.00762 0.00762 D4 3.14159 0.00080 0.00000 0.02101 0.02110 -3.12049 D5 -2.61799 0.00086 0.00000 0.04498 0.04488 -2.57311 D6 -0.52360 0.00282 0.00000 0.06851 0.06848 -0.45512 D7 1.57080 -0.00137 0.00000 0.02513 0.02545 1.59625 D8 0.52360 0.00123 0.00000 0.05826 0.05804 0.58164 D9 2.61799 0.00319 0.00000 0.08180 0.08163 2.69963 D10 -1.57080 -0.00100 0.00000 0.03841 0.03861 -1.53219 D11 3.14159 0.00180 0.00000 0.05135 0.05148 -3.09011 D12 1.04720 0.00006 0.00000 0.02946 0.02954 1.07674 D13 -1.04720 0.00239 0.00000 0.05914 0.05941 -0.98779 D14 -1.04720 -0.00066 0.00000 0.01928 0.01923 -1.02796 D15 3.14159 -0.00240 0.00000 -0.00261 -0.00271 3.13889 D16 1.04720 -0.00007 0.00000 0.02707 0.02716 1.07436 D17 1.04720 0.00194 0.00000 0.05077 0.05060 1.09780 D18 -1.04720 0.00020 0.00000 0.02887 0.02866 -1.01854 D19 3.14159 0.00253 0.00000 0.05856 0.05852 -3.08307 D20 2.61799 -0.00009 0.00000 -0.03038 -0.03077 2.58723 D21 -0.52360 -0.00003 0.00000 -0.02799 -0.02840 -0.55200 D22 0.52360 -0.00292 0.00000 -0.05256 -0.05223 0.47137 D23 -2.61799 -0.00286 0.00000 -0.05018 -0.04986 -2.66786 D24 -1.57080 0.00135 0.00000 -0.00745 -0.00736 -1.57816 D25 1.57080 0.00142 0.00000 -0.00506 -0.00500 1.56580 D26 -3.14159 -0.00024 0.00000 -0.00528 -0.00526 3.13634 D27 0.00000 -0.00039 0.00000 -0.00887 -0.00885 -0.00885 D28 0.00000 -0.00031 0.00000 -0.00766 -0.00768 -0.00768 D29 3.14159 -0.00046 0.00000 -0.01126 -0.01127 3.13032 Item Value Threshold Converged? Maximum Force 0.042770 0.000450 NO RMS Force 0.009152 0.000300 NO Maximum Displacement 0.224313 0.001800 NO RMS Displacement 0.065848 0.001200 NO Predicted change in Energy=-8.535247D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039762 2.156517 -1.081542 2 6 0 -0.620541 1.133475 -0.495216 3 1 0 0.893798 2.541794 -0.719556 4 1 0 -0.479909 2.633351 -1.935991 5 1 0 -1.551001 0.761952 -0.882379 6 6 0 -0.384368 -1.089452 0.764109 7 6 0 -0.059778 0.431229 0.735930 8 1 0 -0.009548 -1.526939 1.680734 9 1 0 -1.461912 -1.217682 0.744536 10 1 0 1.013859 0.564817 0.758068 11 1 0 -0.480571 0.905073 1.617324 12 6 0 0.242091 -1.846318 -0.400812 13 6 0 0.642573 -3.095888 -0.323601 14 1 0 0.354536 -1.310572 -1.322926 15 1 0 1.074819 -3.594395 -1.169625 16 1 0 0.550879 -3.651119 0.590121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314419 0.000000 3 H 1.072850 2.080124 0.000000 4 H 1.072933 2.084524 1.837163 0.000000 5 H 2.065991 1.074095 3.028431 2.399890 0.000000 6 C 3.749866 2.565752 4.125642 4.599884 2.738550 7 C 2.506037 1.524246 2.735367 3.487838 2.225320 8 H 4.604229 3.490827 4.809575 5.532626 3.766251 9 H 4.091734 2.787979 4.671894 4.793747 2.563931 10 H 2.650997 2.136669 2.471077 3.710543 3.050973 11 H 3.007374 2.129456 3.166821 3.951328 2.723016 12 C 4.070076 3.103581 4.447678 4.790145 3.201587 13 C 5.350496 4.417286 5.657150 6.056727 4.472910 14 H 3.497777 2.758487 3.936443 4.077583 2.849651 15 H 5.858586 5.067724 6.155335 6.464466 5.094624 16 H 6.072227 5.044058 6.339165 6.851155 5.105032 6 7 8 9 10 6 C 0.000000 7 C 1.555193 0.000000 8 H 1.082628 2.174764 0.000000 9 H 1.085323 2.164477 1.755410 0.000000 10 H 2.166029 1.082142 2.504819 3.050725 0.000000 11 H 2.171488 1.085564 2.478016 2.496172 1.757104 12 C 1.523922 2.563304 2.120886 2.147239 2.784277 13 C 2.502699 3.749194 2.627588 3.016195 3.835182 14 H 2.224992 2.728446 3.033371 2.753636 2.877903 15 H 3.484723 4.596096 3.684396 3.968347 4.584622 16 H 2.732599 4.130342 2.452683 3.161770 4.244605 11 12 13 14 15 11 H 0.000000 12 C 3.487874 0.000000 13 C 4.586537 1.314447 0.000000 14 H 3.775123 1.072362 2.066147 0.000000 15 H 5.516478 2.083334 1.072894 2.399615 0.000000 16 H 4.783086 2.081972 1.073116 3.029267 1.836964 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 -2.618113 -0.713524 -0.168870 2 6 0 -1.621898 -0.074758 0.403171 3 1 0 -2.821171 -0.593196 -1.215434 4 1 0 -3.253799 -1.371677 0.391416 5 1 0 -1.435030 -0.218938 1.451013 6 6 0 0.750654 0.885692 0.225357 7 6 0 -0.701315 0.892582 -0.331747 8 1 0 1.346225 1.624615 -0.295577 9 1 0 0.723357 1.153907 1.276662 10 1 0 -0.679513 0.628337 -1.380904 11 1 0 -1.116776 1.891316 -0.240247 12 6 0 1.437901 -0.464320 0.059534 13 6 0 2.731095 -0.602340 -0.131178 14 1 0 0.813335 -1.334994 0.102020 15 1 0 3.176761 -1.572362 -0.238609 16 1 0 3.376671 0.252989 -0.187940 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5975018 1.6844120 1.5098504 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 215.3570834184 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) = -231.688923495 A.U. after 11 cycles Convg = 0.6604D-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 -0.000552610 -0.001511612 -0.000978075 2 6 0.002665806 -0.004064592 0.004096735 3 1 0.001255127 0.002375010 -0.001876310 4 1 0.001518701 0.001670986 0.000071924 5 1 -0.002552619 -0.001031491 0.001506382 6 6 0.004560309 0.002644281 -0.006267669 7 6 -0.003412048 -0.003183599 -0.005980549 8 1 -0.002421718 0.001514559 0.002850693 9 1 -0.000947870 0.000084592 0.000009036 10 1 0.001233501 0.000990468 0.002063255 11 1 0.000245619 -0.001925182 0.001682591 12 6 -0.002124671 0.003679735 0.004441508 13 6 0.000773689 0.001442076 -0.000867823 14 1 -0.001521140 0.002366936 -0.001643145 15 1 0.000074557 -0.002068253 0.001087644 16 1 0.001205366 -0.002983915 -0.000196198 ------------------------------------------------------------------- Cartesian Forces: Max 0.006267669 RMS 0.002468562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006458600 RMS 0.002010561 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.23D-03 DEPred=-8.54D-03 R= 9.65D-01 SS= 1.41D+00 RLast= 2.97D-01 DXNew= 5.0454D-01 8.9117D-01 Trust test= 9.65D-01 RLast= 2.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00241 0.01244 0.01245 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03958 Eigenvalues --- 0.03984 0.05274 0.05298 0.09229 0.09345 Eigenvalues --- 0.12770 0.12864 0.14626 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.20791 0.22000 Eigenvalues --- 0.22006 0.23427 0.27860 0.28519 0.29446 Eigenvalues --- 0.36650 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37500 Eigenvalues --- 0.53929 0.60218 RFO step: Lambda=-2.83714400D-03 EMin= 2.33992169D-03 Quartic linear search produced a step of 0.03922. Iteration 1 RMS(Cart)= 0.12213061 RMS(Int)= 0.00671697 Iteration 2 RMS(Cart)= 0.00896408 RMS(Int)= 0.00005432 Iteration 3 RMS(Cart)= 0.00003774 RMS(Int)= 0.00004141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48389 0.00420 -0.00302 0.00392 0.00090 2.48479 R2 2.02739 0.00131 0.00021 0.00385 0.00406 2.03145 R3 2.02755 0.00006 0.00022 0.00045 0.00067 2.02822 R4 2.02975 0.00203 0.00030 0.00591 0.00621 2.03596 R5 2.88041 -0.00432 -0.00117 -0.01681 -0.01798 2.86243 R6 2.93889 -0.00646 0.00113 -0.02145 -0.02032 2.91856 R7 2.04587 0.00096 0.00094 0.00384 0.00478 2.05065 R8 2.05096 0.00093 0.00114 0.00401 0.00515 2.05611 R9 2.87980 -0.00402 -0.00119 -0.01580 -0.01699 2.86281 R10 2.04495 0.00139 0.00090 0.00495 0.00585 2.05080 R11 2.05142 0.00043 0.00115 0.00268 0.00383 2.05525 R12 2.48395 0.00406 -0.00302 0.00367 0.00065 2.48459 R13 2.02647 0.00244 0.00018 0.00686 0.00703 2.03350 R14 2.02748 0.00013 0.00021 0.00064 0.00086 2.02833 R15 2.02790 0.00127 0.00023 0.00377 0.00400 2.03190 A1 2.11004 0.00253 0.00061 0.01665 0.01726 2.12730 A2 2.11751 0.00100 0.00091 0.00737 0.00828 2.12579 A3 2.05564 -0.00353 -0.00152 -0.02402 -0.02554 2.03009 A4 2.08426 0.00049 -0.00040 0.00486 0.00444 2.08869 A5 2.16076 0.00281 0.00260 0.01616 0.01874 2.17949 A6 2.03810 -0.00330 -0.00221 -0.02115 -0.02337 2.01473 A7 1.91581 -0.00108 0.00020 -0.00982 -0.00961 1.90621 A8 1.89908 0.00132 -0.00045 -0.00082 -0.00134 1.89774 A9 1.96707 -0.00339 0.00221 -0.01107 -0.00886 1.95821 A10 1.88731 -0.00105 -0.00091 -0.01090 -0.01194 1.87538 A11 1.87989 0.00370 -0.00121 0.03283 0.03161 1.91150 A12 1.91311 0.00056 0.00010 -0.00023 -0.00020 1.91292 A13 1.96963 -0.00331 0.00231 -0.01073 -0.00841 1.96122 A14 1.90144 0.00172 -0.00036 0.01607 0.01567 1.91711 A15 1.88819 0.00230 -0.00088 0.01376 0.01279 1.90097 A16 1.90436 0.00091 -0.00025 0.00383 0.00359 1.90795 A17 1.90837 -0.00057 -0.00009 -0.01298 -0.01304 1.89532 A18 1.89029 -0.00099 -0.00080 -0.01001 -0.01093 1.87936 A19 2.15614 0.00286 0.00242 0.01619 0.01859 2.17474 A20 2.04014 -0.00330 -0.00213 -0.02095 -0.02310 2.01704 A21 2.08690 0.00044 -0.00029 0.00479 0.00447 2.09137 A22 2.11546 0.00113 0.00083 0.00814 0.00897 2.12443 A23 2.11279 0.00243 0.00072 0.01616 0.01688 2.12967 A24 2.05493 -0.00357 -0.00155 -0.02429 -0.02584 2.02908 D1 -3.13290 0.00013 0.00034 0.00223 0.00252 -3.13038 D2 0.02217 0.00033 0.00087 0.01445 0.01538 0.03755 D3 0.00762 0.00020 0.00030 0.00450 0.00475 0.01237 D4 -3.12049 0.00039 0.00083 0.01672 0.01761 -3.10289 D5 -2.57311 0.00039 0.00176 0.16695 0.16872 -2.40439 D6 -0.45512 0.00057 0.00269 0.17604 0.17871 -0.27640 D7 1.59625 0.00162 0.00100 0.18063 0.18174 1.77799 D8 0.58164 0.00055 0.00228 0.17869 0.18090 0.76254 D9 2.69963 0.00074 0.00320 0.18778 0.19090 2.89053 D10 -1.53219 0.00179 0.00151 0.19237 0.19392 -1.33827 D11 -3.09011 0.00122 0.00202 0.05319 0.05517 -3.03494 D12 1.07674 0.00058 0.00116 0.03717 0.03832 1.11506 D13 -0.98779 0.00158 0.00233 0.05459 0.05692 -0.93087 D14 -1.02796 0.00010 0.00075 0.03383 0.03458 -0.99339 D15 3.13889 -0.00053 -0.00011 0.01781 0.01772 -3.12658 D16 1.07436 0.00046 0.00107 0.03523 0.03632 1.11068 D17 1.09780 -0.00050 0.00198 0.02565 0.02761 1.12541 D18 -1.01854 -0.00113 0.00112 0.00962 0.01076 -1.00778 D19 -3.08307 -0.00014 0.00230 0.02704 0.02936 -3.05371 D20 2.58723 -0.00080 -0.00121 -0.11247 -0.11374 2.47349 D21 -0.55200 -0.00098 -0.00111 -0.12475 -0.12585 -0.67785 D22 0.47137 0.00016 -0.00205 -0.11564 -0.11769 0.35369 D23 -2.66786 -0.00003 -0.00196 -0.12792 -0.12980 -2.79766 D24 -1.57816 -0.00100 -0.00029 -0.12113 -0.12147 -1.69963 D25 1.56580 -0.00118 -0.00020 -0.13340 -0.13358 1.43221 D26 3.13634 -0.00033 -0.00021 -0.01451 -0.01477 3.12157 D27 -0.00885 -0.00019 -0.00035 -0.00998 -0.01038 -0.01923 D28 -0.00768 -0.00014 -0.00030 -0.00196 -0.00221 -0.00989 D29 3.13032 -0.00001 -0.00044 0.00257 0.00218 3.13250 Item Value Threshold Converged? Maximum Force 0.006459 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.403301 0.001800 NO RMS Displacement 0.122131 0.001200 NO Predicted change in Energy=-1.886354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016249 2.056960 -1.127809 2 6 0 -0.638400 1.148221 -0.438917 3 1 0 1.029123 2.328377 -0.891086 4 1 0 -0.432219 2.569517 -1.957332 5 1 0 -1.649193 0.896259 -0.713807 6 6 0 -0.437172 -1.087126 0.754017 7 6 0 -0.091896 0.418132 0.770509 8 1 0 -0.118167 -1.537022 1.688572 9 1 0 -1.517820 -1.197079 0.691079 10 1 0 0.985575 0.538803 0.817829 11 1 0 -0.513648 0.860833 1.669950 12 6 0 0.215767 -1.811427 -0.405328 13 6 0 0.719421 -3.024148 -0.339687 14 1 0 0.244437 -1.269547 -1.334576 15 1 0 1.156124 -3.500997 -1.196414 16 1 0 0.716985 -3.593911 0.572174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314894 0.000000 3 H 1.074998 2.092334 0.000000 4 H 1.073287 2.090019 1.824979 0.000000 5 H 2.071792 1.077382 3.042330 2.413954 0.000000 6 C 3.692172 2.541723 4.064731 4.552194 2.749058 7 C 2.510193 1.514731 2.768866 3.490759 2.203855 8 H 4.568017 3.465167 4.786671 5.500446 3.746508 9 H 4.031190 2.747854 4.628067 4.730736 2.524486 10 H 2.651397 2.141984 2.474846 3.719605 3.068499 11 H 3.088522 2.132012 3.330576 4.010412 2.640647 12 C 3.940331 3.080624 4.246821 4.692683 3.302242 13 C 5.189726 4.388871 5.389757 5.935667 4.595639 14 H 3.340729 2.725290 3.709106 3.947671 2.943112 15 H 5.674057 5.040769 5.838746 6.320837 5.238185 16 H 5.942501 5.034599 6.108359 6.760689 5.235855 6 7 8 9 10 6 C 0.000000 7 C 1.544437 0.000000 8 H 1.085156 2.160129 0.000000 9 H 1.088049 2.156032 1.752022 0.000000 10 H 2.161464 1.085239 2.507088 3.048989 0.000000 11 H 2.153909 1.087590 2.430321 2.490291 1.754275 12 C 1.514933 2.539327 2.138043 2.141227 2.759040 13 C 2.507181 3.706759 2.650836 3.066905 3.755703 14 H 2.204560 2.718963 3.056541 2.685903 2.907277 15 H 3.488489 4.559157 3.715395 4.002580 4.517328 16 H 2.765704 4.097573 2.484877 3.279221 4.148712 11 12 13 14 15 11 H 0.000000 12 C 3.461184 0.000000 13 C 4.544467 1.314789 0.000000 14 H 3.760370 1.076084 2.072207 0.000000 15 H 5.479940 2.089196 1.073348 2.414464 0.000000 16 H 4.750190 2.093795 1.075233 3.043298 1.824659 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 -2.513846 -0.800935 -0.159492 2 6 0 -1.635336 0.011061 0.386243 3 1 0 -2.597533 -0.913601 -1.225289 4 1 0 -3.187918 -1.387244 0.435331 5 1 0 -1.575187 0.088585 1.459148 6 6 0 0.736260 0.909733 0.218081 7 6 0 -0.685627 0.904325 -0.384824 8 1 0 1.342492 1.643400 -0.303244 9 1 0 0.673133 1.219137 1.259299 10 1 0 -0.635443 0.582122 -1.419913 11 1 0 -1.070852 1.921346 -0.373787 12 6 0 1.399992 -0.449277 0.131060 13 6 0 2.673402 -0.642773 -0.132868 14 1 0 0.756691 -1.292736 0.311888 15 1 0 3.099712 -1.627286 -0.165566 16 1 0 3.345828 0.173470 -0.327074 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0131776 1.7603038 1.5571543 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 216.2941350126 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) = -231.691039404 A.U. after 13 cycles Convg = 0.3834D-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 0.001547994 0.000430346 -0.001764005 2 6 -0.000992466 -0.001203098 0.003131988 3 1 -0.000378981 0.000148027 0.000136286 4 1 0.000177518 -0.000265108 -0.000380823 5 1 -0.000383522 0.000821862 0.000753376 6 6 0.001461669 -0.001854477 -0.000643830 7 6 0.001315904 0.001302748 -0.001380038 8 1 -0.001134136 -0.000435587 -0.000417213 9 1 0.000377152 0.000188256 -0.000513321 10 1 -0.000694763 0.000672076 0.000518849 11 1 -0.000226412 -0.000224655 -0.000486053 12 6 -0.001954887 0.002087227 0.000645086 13 6 0.001372249 -0.001390636 0.000480278 14 1 -0.000768712 -0.000350798 0.000103239 15 1 0.000313283 0.000011546 0.000041023 16 1 -0.000031891 0.000062270 -0.000224842 ------------------------------------------------------------------- Cartesian Forces: Max 0.003131988 RMS 0.001002435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001939206 RMS 0.000593401 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= -2.12D-03 DEPred=-1.89D-03 R= 1.12D+00 SS= 1.41D+00 RLast= 5.59D-01 DXNew= 8.4853D-01 1.6776D+00 Trust test= 1.12D+00 RLast= 5.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00237 0.00241 0.01262 0.01295 Eigenvalues --- 0.02681 0.02681 0.02682 0.02751 0.03963 Eigenvalues --- 0.04001 0.05326 0.05340 0.09133 0.09590 Eigenvalues --- 0.12697 0.13068 0.15268 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16067 0.20780 0.21971 Eigenvalues --- 0.22002 0.23309 0.27333 0.28519 0.31902 Eigenvalues --- 0.37110 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37283 0.37781 Eigenvalues --- 0.53929 0.58842 RFO step: Lambda=-1.31421731D-03 EMin= 1.53720501D-03 Quartic linear search produced a step of 0.64471. Iteration 1 RMS(Cart)= 0.15176008 RMS(Int)= 0.02448781 Iteration 2 RMS(Cart)= 0.04413547 RMS(Int)= 0.00092887 Iteration 3 RMS(Cart)= 0.00138881 RMS(Int)= 0.00003721 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00003720 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48479 0.00194 0.00058 0.00360 0.00417 2.48896 R2 2.03145 -0.00029 0.00262 -0.00236 0.00026 2.03171 R3 2.02822 0.00009 0.00043 0.00022 0.00066 2.02888 R4 2.03596 -0.00002 0.00401 -0.00202 0.00199 2.03794 R5 2.86243 -0.00152 -0.01159 -0.00210 -0.01369 2.84873 R6 2.91856 0.00173 -0.01310 0.01579 0.00268 2.92125 R7 2.05065 -0.00051 0.00308 -0.00315 -0.00007 2.05058 R8 2.05611 -0.00036 0.00332 -0.00263 0.00069 2.05681 R9 2.86281 -0.00146 -0.01095 -0.00214 -0.01309 2.84971 R10 2.05080 -0.00059 0.00377 -0.00383 -0.00005 2.05075 R11 2.05525 -0.00041 0.00247 -0.00234 0.00013 2.05537 R12 2.48459 0.00186 0.00042 0.00348 0.00389 2.48848 R13 2.03350 -0.00029 0.00454 -0.00334 0.00119 2.03470 R14 2.02833 0.00009 0.00055 0.00015 0.00070 2.02903 R15 2.03190 -0.00022 0.00258 -0.00208 0.00050 2.03240 A1 2.12730 -0.00005 0.01113 -0.00599 0.00513 2.13243 A2 2.12579 0.00009 0.00534 -0.00159 0.00374 2.12953 A3 2.03009 -0.00004 -0.01647 0.00760 -0.00888 2.02122 A4 2.08869 -0.00008 0.00286 -0.00172 0.00101 2.08970 A5 2.17949 0.00028 0.01208 -0.00323 0.00872 2.18821 A6 2.01473 -0.00019 -0.01507 0.00575 -0.00946 2.00527 A7 1.90621 0.00036 -0.00619 0.00926 0.00306 1.90927 A8 1.89774 0.00028 -0.00086 0.00252 0.00162 1.89936 A9 1.95821 -0.00029 -0.00571 0.00260 -0.00311 1.95510 A10 1.87538 -0.00023 -0.00770 0.00010 -0.00765 1.86772 A11 1.91150 0.00003 0.02038 -0.01033 0.01005 1.92155 A12 1.91292 -0.00015 -0.00013 -0.00412 -0.00427 1.90865 A13 1.96122 -0.00040 -0.00542 0.00153 -0.00390 1.95732 A14 1.91711 0.00030 0.01010 -0.00189 0.00820 1.92530 A15 1.90097 -0.00030 0.00824 -0.01068 -0.00250 1.89848 A16 1.90795 0.00009 0.00231 0.00109 0.00341 1.91136 A17 1.89532 0.00051 -0.00841 0.00909 0.00069 1.89601 A18 1.87936 -0.00020 -0.00705 0.00093 -0.00618 1.87317 A19 2.17474 0.00017 0.01199 -0.00408 0.00784 2.18257 A20 2.01704 -0.00022 -0.01489 0.00521 -0.00976 2.00728 A21 2.09137 0.00005 0.00288 -0.00090 0.00191 2.09329 A22 2.12443 0.00007 0.00578 -0.00203 0.00374 2.12817 A23 2.12967 0.00001 0.01088 -0.00528 0.00559 2.13526 A24 2.02908 -0.00008 -0.01666 0.00732 -0.00935 2.01974 D1 -3.13038 -0.00011 0.00162 0.00239 0.00403 -3.12635 D2 0.03755 -0.00044 0.00991 -0.03649 -0.02659 0.01096 D3 0.01237 -0.00025 0.00306 -0.00577 -0.00270 0.00967 D4 -3.10289 -0.00058 0.01135 -0.04466 -0.03332 -3.13620 D5 -2.40439 0.00095 0.10877 0.17258 0.28133 -2.12306 D6 -0.27640 0.00101 0.11522 0.17367 0.28886 0.01246 D7 1.77799 0.00077 0.11717 0.16743 0.28462 2.06261 D8 0.76254 0.00064 0.11663 0.13527 0.25190 1.01444 D9 2.89053 0.00070 0.12308 0.13636 0.25942 -3.13323 D10 -1.33827 0.00045 0.12503 0.13012 0.25519 -1.08308 D11 -3.03494 0.00029 0.03557 0.02033 0.05587 -2.97907 D12 1.11506 0.00010 0.02470 0.02094 0.04563 1.16069 D13 -0.93087 0.00000 0.03670 0.01406 0.05075 -0.88012 D14 -0.99339 0.00037 0.02229 0.02704 0.04932 -0.94406 D15 -3.12658 0.00019 0.01143 0.02765 0.03909 -3.08749 D16 1.11068 0.00008 0.02342 0.02077 0.04421 1.15489 D17 1.12541 0.00019 0.01780 0.02526 0.04306 1.16846 D18 -1.00778 0.00000 0.00694 0.02587 0.03282 -0.97496 D19 -3.05371 -0.00010 0.01893 0.01899 0.03794 -3.01577 D20 2.47349 -0.00061 -0.07333 -0.14076 -0.21409 2.25940 D21 -0.67785 -0.00038 -0.08114 -0.11224 -0.19339 -0.87123 D22 0.35369 -0.00090 -0.07587 -0.14706 -0.22292 0.13076 D23 -2.79766 -0.00067 -0.08368 -0.11854 -0.20222 -2.99987 D24 -1.69963 -0.00055 -0.07831 -0.13869 -0.21701 -1.91663 D25 1.43221 -0.00032 -0.08612 -0.11017 -0.19630 1.23592 D26 3.12157 0.00037 -0.00952 0.03085 0.02133 -3.14029 D27 -0.01923 0.00017 -0.00669 0.01884 0.01215 -0.00708 D28 -0.00989 0.00014 -0.00142 0.00117 -0.00026 -0.01015 D29 3.13250 -0.00007 0.00140 -0.01085 -0.00945 3.12305 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.710652 0.001800 NO RMS Displacement 0.185697 0.001200 NO Predicted change in Energy=-1.534290D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077123 1.903344 -1.179220 2 6 0 -0.658706 1.201841 -0.341840 3 1 0 1.148047 1.952316 -1.097755 4 1 0 -0.355842 2.458525 -1.989781 5 1 0 -1.729143 1.169010 -0.468749 6 6 0 -0.519533 -1.091589 0.725847 7 6 0 -0.132958 0.402008 0.822793 8 1 0 -0.265925 -1.590485 1.655508 9 1 0 -1.598791 -1.168078 0.607517 10 1 0 0.946523 0.493669 0.886040 11 1 0 -0.547028 0.809161 1.742450 12 6 0 0.160159 -1.777473 -0.432452 13 6 0 0.832110 -2.907245 -0.353787 14 1 0 0.074630 -1.267816 -1.377043 15 1 0 1.298410 -3.351712 -1.212789 16 1 0 0.956091 -3.439632 0.572435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317102 0.000000 3 H 1.075134 2.097374 0.000000 4 H 1.073635 2.094443 1.820341 0.000000 5 H 2.075238 1.078434 3.047530 2.421227 0.000000 6 C 3.599293 2.533604 3.920677 4.472666 2.828520 7 C 2.511215 1.507485 2.780815 3.491347 2.191843 8 H 4.512229 3.455540 4.704382 5.448917 3.777339 9 H 3.928709 2.720579 4.493320 4.630672 2.576300 10 H 2.647328 2.141485 2.470568 3.718489 3.074204 11 H 3.181660 2.123895 3.499549 4.084911 2.533039 12 C 3.756724 3.091126 3.915339 4.542599 3.500363 13 C 4.938939 4.371186 4.926321 5.734038 4.815506 14 H 3.177326 2.776443 3.405800 3.800838 3.164920 15 H 5.395210 5.032266 5.307405 6.090905 5.491503 16 H 5.691070 4.998674 5.647963 6.563107 5.434531 6 7 8 9 10 6 C 0.000000 7 C 1.545856 0.000000 8 H 1.085119 2.163590 0.000000 9 H 1.088416 2.158744 1.747354 0.000000 10 H 2.165185 1.085211 2.530969 3.052474 0.000000 11 H 2.155711 1.087656 2.417619 2.510727 1.750333 12 C 1.508003 2.532132 2.139179 2.132323 2.741327 13 C 2.507819 3.642369 2.641364 3.139759 3.621668 14 H 2.192312 2.769600 3.068625 2.597838 2.997428 15 H 3.488751 4.503646 3.711630 4.059008 4.394981 16 H 2.777464 4.000863 2.466924 3.418861 3.945794 11 12 13 14 15 11 H 0.000000 12 C 3.452678 0.000000 13 C 4.484184 1.316849 0.000000 14 H 3.798886 1.076716 2.075706 0.000000 15 H 5.426965 2.093507 1.073718 2.422238 0.000000 16 H 4.656237 2.099066 1.075497 3.048643 1.819873 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 -2.341276 -0.931284 -0.137958 2 6 0 -1.683550 0.113376 0.321218 3 1 0 -2.193784 -1.308265 -1.133972 4 1 0 -3.055421 -1.462958 0.462052 5 1 0 -1.852136 0.449560 1.331949 6 6 0 0.709620 0.941013 0.238144 7 6 0 -0.672066 0.917930 -0.454736 8 1 0 1.351787 1.658311 -0.262443 9 1 0 0.583206 1.287161 1.262278 10 1 0 -0.566991 0.522334 -1.459795 11 1 0 -1.032667 1.940089 -0.545038 12 6 0 1.360431 -0.419296 0.247030 13 6 0 2.590822 -0.671635 -0.148639 14 1 0 0.735112 -1.220755 0.601938 15 1 0 3.004165 -1.662239 -0.121755 16 1 0 3.242847 0.096142 -0.525568 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2824844 1.8768839 1.6236152 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 217.2632369827 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) = -231.692401989 A.U. after 13 cycles Convg = 0.4667D-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 0.000490043 -0.000551439 -0.000688591 2 6 -0.000983881 0.000411212 -0.001552133 3 1 -0.000490184 -0.000231390 0.001215795 4 1 -0.000749525 -0.000308293 0.000269572 5 1 0.000680925 0.000998900 -0.000016905 6 6 -0.001662424 -0.003119982 0.001302265 7 6 0.002646332 0.003012920 0.001968464 8 1 0.000423366 -0.000276767 -0.000712423 9 1 0.000336238 0.000809998 -0.000324023 10 1 -0.000679809 -0.000348338 -0.000553677 11 1 -0.000371210 -0.000570203 -0.000283266 12 6 0.001084745 -0.000056146 -0.001378906 13 6 0.000924788 0.000199779 0.000732862 14 1 -0.000268141 -0.001331788 0.000396113 15 1 -0.000411204 0.000633876 -0.000427898 16 1 -0.000970060 0.000727659 0.000052752 ------------------------------------------------------------------- Cartesian Forces: Max 0.003119982 RMS 0.001065473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002490026 RMS 0.000663712 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= -1.36D-03 DEPred=-1.53D-03 R= 8.88D-01 SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5471D+00 Trust test= 8.88D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00174 0.00240 0.00257 0.01268 0.01336 Eigenvalues --- 0.02681 0.02682 0.02699 0.02748 0.03983 Eigenvalues --- 0.04013 0.05326 0.05390 0.09118 0.09658 Eigenvalues --- 0.12754 0.13052 0.15760 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16117 0.21060 0.21953 Eigenvalues --- 0.22009 0.23244 0.27421 0.28530 0.31627 Eigenvalues --- 0.37042 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37246 0.37722 Eigenvalues --- 0.53929 0.60016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.68975601D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28607 -0.28607 Iteration 1 RMS(Cart)= 0.09367853 RMS(Int)= 0.00379617 Iteration 2 RMS(Cart)= 0.00510195 RMS(Int)= 0.00002969 Iteration 3 RMS(Cart)= 0.00001039 RMS(Int)= 0.00002828 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002828 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48896 -0.00151 0.00119 -0.00293 -0.00174 2.48723 R2 2.03171 -0.00041 0.00007 -0.00103 -0.00095 2.03076 R3 2.02888 -0.00006 0.00019 -0.00034 -0.00015 2.02872 R4 2.03794 -0.00070 0.00057 -0.00214 -0.00158 2.03637 R5 2.84873 0.00113 -0.00392 0.00589 0.00197 2.85071 R6 2.92125 0.00249 0.00077 0.00763 0.00840 2.92965 R7 2.05058 -0.00038 -0.00002 -0.00111 -0.00113 2.04945 R8 2.05681 -0.00036 0.00020 -0.00119 -0.00099 2.05581 R9 2.84971 0.00056 -0.00375 0.00335 -0.00040 2.84931 R10 2.05075 -0.00074 -0.00002 -0.00218 -0.00220 2.04855 R11 2.05537 -0.00031 0.00004 -0.00111 -0.00108 2.05430 R12 2.48848 -0.00155 0.00111 -0.00302 -0.00190 2.48658 R13 2.03470 -0.00096 0.00034 -0.00270 -0.00236 2.03234 R14 2.02903 -0.00010 0.00020 -0.00046 -0.00026 2.02878 R15 2.03240 -0.00043 0.00014 -0.00116 -0.00101 2.03138 A1 2.13243 -0.00095 0.00147 -0.00661 -0.00521 2.12722 A2 2.12953 -0.00039 0.00107 -0.00311 -0.00211 2.12742 A3 2.02122 0.00134 -0.00254 0.00982 0.00721 2.02843 A4 2.08970 -0.00020 0.00029 -0.00200 -0.00177 2.08793 A5 2.18821 -0.00095 0.00249 -0.00589 -0.00346 2.18475 A6 2.00527 0.00115 -0.00270 0.00796 0.00520 2.01047 A7 1.90927 0.00021 0.00088 -0.00174 -0.00088 1.90838 A8 1.89936 -0.00045 0.00046 -0.00260 -0.00214 1.89722 A9 1.95510 0.00022 -0.00089 -0.00178 -0.00268 1.95241 A10 1.86772 0.00038 -0.00219 0.00789 0.00571 1.87343 A11 1.92155 -0.00065 0.00288 -0.00696 -0.00409 1.91746 A12 1.90865 0.00031 -0.00122 0.00571 0.00449 1.91314 A13 1.95732 -0.00010 -0.00111 -0.00356 -0.00468 1.95264 A14 1.92530 0.00001 0.00234 -0.00100 0.00132 1.92663 A15 1.89848 0.00020 -0.00071 0.00550 0.00477 1.90325 A16 1.91136 -0.00022 0.00098 -0.00447 -0.00350 1.90785 A17 1.89601 -0.00022 0.00020 -0.00383 -0.00363 1.89238 A18 1.87317 0.00035 -0.00177 0.00793 0.00615 1.87932 A19 2.18257 -0.00131 0.00224 -0.00775 -0.00556 2.17701 A20 2.00728 0.00131 -0.00279 0.00892 0.00608 2.01336 A21 2.09329 0.00000 0.00055 -0.00098 -0.00048 2.09281 A22 2.12817 -0.00045 0.00107 -0.00344 -0.00243 2.12573 A23 2.13526 -0.00084 0.00160 -0.00592 -0.00439 2.13087 A24 2.01974 0.00129 -0.00267 0.00952 0.00678 2.02652 D1 -3.12635 -0.00056 0.00115 -0.03149 -0.03031 3.12653 D2 0.01096 -0.00043 -0.00761 -0.00938 -0.01701 -0.00604 D3 0.00967 -0.00009 -0.00077 -0.00704 -0.00778 0.00189 D4 -3.13620 0.00005 -0.00953 0.01508 0.00552 -3.13069 D5 -2.12306 0.00014 0.08048 0.01249 0.09295 -2.03011 D6 0.01246 -0.00021 0.08263 0.00355 0.08616 0.09862 D7 2.06261 0.00034 0.08142 0.01585 0.09726 2.15987 D8 1.01444 0.00027 0.07206 0.03364 0.10572 1.12015 D9 -3.13323 -0.00008 0.07421 0.02470 0.09892 -3.03431 D10 -1.08308 0.00047 0.07300 0.03700 0.11002 -0.97305 D11 -2.97907 -0.00033 0.01598 0.00480 0.02079 -2.95829 D12 1.16069 -0.00011 0.01305 0.01170 0.02475 1.18544 D13 -0.88012 -0.00029 0.01452 0.00688 0.02140 -0.85872 D14 -0.94406 -0.00002 0.01411 0.01181 0.02592 -0.91814 D15 -3.08749 0.00020 0.01118 0.01871 0.02989 -3.05760 D16 1.15489 0.00002 0.01265 0.01388 0.02653 1.18142 D17 1.16846 0.00021 0.01232 0.01607 0.02839 1.19685 D18 -0.97496 0.00042 0.00939 0.02297 0.03235 -0.94261 D19 -3.01577 0.00024 0.01085 0.01814 0.02900 -2.98677 D20 2.25940 -0.00016 -0.06125 -0.09393 -0.15515 2.10425 D21 -0.87123 -0.00029 -0.05532 -0.11414 -0.16948 -1.04071 D22 0.13076 -0.00012 -0.06377 -0.08558 -0.14934 -0.01858 D23 -2.99987 -0.00025 -0.05785 -0.10580 -0.16367 3.11964 D24 -1.91663 -0.00038 -0.06208 -0.09448 -0.15654 -2.07317 D25 1.23592 -0.00051 -0.05616 -0.11470 -0.17087 1.06505 D26 -3.14029 -0.00016 0.00610 -0.01782 -0.01169 3.13121 D27 -0.00708 0.00029 0.00348 0.00624 0.00974 0.00266 D28 -0.01015 -0.00001 -0.00008 0.00338 0.00328 -0.00687 D29 3.12305 0.00044 -0.00270 0.02744 0.02471 -3.13542 Item Value Threshold Converged? Maximum Force 0.002490 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.290881 0.001800 NO RMS Displacement 0.093556 0.001200 NO Predicted change in Energy=-2.699168D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100350 1.843484 -1.191182 2 6 0 -0.653646 1.223309 -0.308452 3 1 0 1.173341 1.798388 -1.152627 4 1 0 -0.321431 2.435427 -1.981259 5 1 0 -1.726229 1.304521 -0.373194 6 6 0 -0.568009 -1.098876 0.702568 7 6 0 -0.141097 0.385455 0.836518 8 1 0 -0.342988 -1.622056 1.625518 9 1 0 -1.645821 -1.140439 0.560800 10 1 0 0.939904 0.443894 0.892931 11 1 0 -0.541856 0.775455 1.768747 12 6 0 0.121127 -1.779279 -0.453105 13 6 0 0.896919 -2.836699 -0.346085 14 1 0 -0.060231 -1.342798 -1.419139 15 1 0 1.357382 -3.289570 -1.203675 16 1 0 1.097451 -3.304373 0.600809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316184 0.000000 3 H 1.074630 2.093138 0.000000 4 H 1.073553 2.092339 1.823950 0.000000 5 H 2.072673 1.077600 3.042848 2.416253 0.000000 6 C 3.562370 2.534174 3.855929 4.444663 2.876640 7 C 2.509126 1.508529 2.771430 3.489237 2.195616 8 H 4.487796 3.454395 4.660127 5.428855 3.804347 9 H 3.875868 2.706901 4.418169 4.582891 2.618519 10 H 2.647118 2.142477 2.464438 3.717275 3.074413 11 H 3.211588 2.127868 3.538745 4.106901 2.504109 12 C 3.697243 3.104309 3.794231 4.504982 3.595682 13 C 4.822118 4.346185 4.712849 5.652741 4.902177 14 H 3.198460 2.858439 3.385230 3.828733 3.298158 15 H 5.284746 5.021129 5.091542 6.016532 5.595001 16 H 5.541288 4.938926 5.396153 6.451791 5.492153 6 7 8 9 10 6 C 0.000000 7 C 1.550303 0.000000 8 H 1.084521 2.166421 0.000000 9 H 1.087890 2.160687 1.750129 0.000000 10 H 2.165683 1.084048 2.539812 3.050639 0.000000 11 H 2.156511 1.087087 2.410005 2.519628 1.752884 12 C 1.507792 2.533371 2.135602 2.135000 2.724832 13 C 2.503141 3.585848 2.626775 3.188301 3.507035 14 H 2.195217 2.842778 3.070483 2.544642 3.088398 15 H 3.484256 4.462471 3.698134 4.092844 4.302186 16 H 2.765560 3.899281 2.440304 3.494245 3.762932 11 12 13 14 15 11 H 0.000000 12 C 3.450050 0.000000 13 C 4.426087 1.315843 0.000000 14 H 3.857665 1.075466 2.073479 0.000000 15 H 5.382085 2.091091 1.073583 2.417845 0.000000 16 H 4.549330 2.095198 1.074961 3.044370 1.823170 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 -2.271286 -0.974996 -0.128619 2 6 0 -1.702283 0.139138 0.280382 3 1 0 -2.025775 -1.423983 -1.073587 4 1 0 -3.017924 -1.478313 0.455949 5 1 0 -1.986002 0.565323 1.228586 6 6 0 0.697189 0.954245 0.267192 7 6 0 -0.657894 0.913339 -0.484815 8 1 0 1.355933 1.666141 -0.218038 9 1 0 0.523453 1.311401 1.279990 10 1 0 -0.509915 0.478888 -1.466912 11 1 0 -1.004409 1.934238 -0.624278 12 6 0 1.354307 -0.401998 0.314499 13 6 0 2.541362 -0.677659 -0.181841 14 1 0 0.783232 -1.173835 0.799028 15 1 0 2.968844 -1.660086 -0.113460 16 1 0 3.144195 0.067806 -0.668069 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0254179 1.9285764 1.6586717 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 217.6819660203 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) = -231.692602754 A.U. after 12 cycles Convg = 0.7171D-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 0.000586294 0.000979405 0.000106805 2 6 -0.000665094 0.001150704 0.000633571 3 1 -0.000104987 -0.000524457 -0.000033650 4 1 -0.000197509 -0.000472478 -0.000181653 5 1 0.000213129 -0.000560226 -0.000474529 6 6 -0.000339799 -0.001220608 0.000755098 7 6 0.000686409 0.001020510 0.000687399 8 1 0.000381778 -0.000107211 -0.000154086 9 1 0.000469434 0.000107140 -0.000090228 10 1 -0.000228977 -0.000224187 -0.000339177 11 1 -0.000106933 0.000137870 -0.000344891 12 6 -0.001787443 -0.000305171 -0.000952745 13 6 0.000047288 -0.001042753 0.000137634 14 1 0.000680603 0.000170550 0.000160665 15 1 0.000409190 0.000517464 -0.000002887 16 1 -0.000043381 0.000373447 0.000092674 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787443 RMS 0.000577449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001497871 RMS 0.000332417 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= -2.01D-04 DEPred=-2.70D-04 R= 7.44D-01 SS= 1.41D+00 RLast= 4.73D-01 DXNew= 2.4000D+00 1.4178D+00 Trust test= 7.44D-01 RLast= 4.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00184 0.00244 0.00263 0.01265 0.01534 Eigenvalues --- 0.02670 0.02682 0.02699 0.03168 0.04000 Eigenvalues --- 0.04071 0.05294 0.05351 0.09063 0.09611 Eigenvalues --- 0.12706 0.13013 0.14949 0.15998 0.16000 Eigenvalues --- 0.16000 0.16009 0.16036 0.20666 0.21970 Eigenvalues --- 0.21985 0.23187 0.27374 0.28516 0.30883 Eigenvalues --- 0.36859 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37250 0.37604 Eigenvalues --- 0.53932 0.59810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.74467028D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75841 0.28808 -0.04650 Iteration 1 RMS(Cart)= 0.01520161 RMS(Int)= 0.00011109 Iteration 2 RMS(Cart)= 0.00014089 RMS(Int)= 0.00002752 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002752 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48723 0.00023 0.00061 -0.00058 0.00003 2.48726 R2 2.03076 -0.00008 0.00024 -0.00045 -0.00021 2.03055 R3 2.02872 -0.00005 0.00007 -0.00025 -0.00018 2.02854 R4 2.03637 -0.00023 0.00047 -0.00116 -0.00068 2.03569 R5 2.85071 0.00034 -0.00111 0.00310 0.00199 2.85270 R6 2.92965 0.00150 -0.00191 0.00594 0.00404 2.93368 R7 2.04945 0.00000 0.00027 -0.00035 -0.00008 2.04937 R8 2.05581 -0.00046 0.00027 -0.00134 -0.00107 2.05474 R9 2.84931 0.00024 -0.00051 0.00191 0.00140 2.85072 R10 2.04855 -0.00026 0.00053 -0.00124 -0.00071 2.04785 R11 2.05430 -0.00021 0.00027 -0.00083 -0.00057 2.05373 R12 2.48658 0.00038 0.00064 -0.00039 0.00025 2.48683 R13 2.03234 -0.00019 0.00063 -0.00122 -0.00060 2.03174 R14 2.02878 -0.00004 0.00009 -0.00027 -0.00018 2.02860 R15 2.03138 -0.00009 0.00027 -0.00052 -0.00025 2.03113 A1 2.12722 -0.00023 0.00150 -0.00318 -0.00171 2.12551 A2 2.12742 -0.00010 0.00068 -0.00156 -0.00090 2.12651 A3 2.02843 0.00034 -0.00216 0.00491 0.00273 2.03116 A4 2.08793 0.00015 0.00047 -0.00013 0.00028 2.08821 A5 2.18475 -0.00045 0.00124 -0.00365 -0.00247 2.18228 A6 2.01047 0.00031 -0.00170 0.00391 0.00215 2.01262 A7 1.90838 0.00013 0.00036 -0.00004 0.00032 1.90871 A8 1.89722 -0.00010 0.00059 -0.00182 -0.00123 1.89599 A9 1.95241 0.00002 0.00050 -0.00145 -0.00095 1.95147 A10 1.87343 0.00016 -0.00173 0.00495 0.00322 1.87664 A11 1.91746 -0.00016 0.00146 -0.00273 -0.00127 1.91619 A12 1.91314 -0.00005 -0.00128 0.00137 0.00009 1.91322 A13 1.95264 0.00017 0.00095 -0.00159 -0.00064 1.95200 A14 1.92663 -0.00013 0.00006 -0.00185 -0.00179 1.92484 A15 1.90325 -0.00016 -0.00127 0.00238 0.00111 1.90436 A16 1.90785 -0.00018 0.00101 -0.00328 -0.00228 1.90558 A17 1.89238 0.00012 0.00091 -0.00030 0.00061 1.89298 A18 1.87932 0.00019 -0.00177 0.00497 0.00320 1.88252 A19 2.17701 -0.00060 0.00171 -0.00486 -0.00326 2.17375 A20 2.01336 0.00052 -0.00192 0.00515 0.00312 2.01648 A21 2.09281 0.00009 0.00020 -0.00022 -0.00012 2.09268 A22 2.12573 -0.00003 0.00076 -0.00130 -0.00056 2.12518 A23 2.13087 -0.00031 0.00132 -0.00335 -0.00205 2.12881 A24 2.02652 0.00034 -0.00207 0.00476 0.00267 2.02919 D1 3.12653 0.00062 0.00751 0.01294 0.02044 -3.13621 D2 -0.00604 0.00015 0.00287 -0.00498 -0.00210 -0.00814 D3 0.00189 -0.00019 0.00175 -0.00027 0.00148 0.00336 D4 -3.13069 -0.00066 -0.00288 -0.01819 -0.02107 3.13143 D5 -2.03011 0.00028 -0.00938 0.01040 0.00104 -2.02907 D6 0.09862 0.00007 -0.00738 0.00381 -0.00357 0.09505 D7 2.15987 0.00012 -0.01026 0.01021 -0.00005 2.15982 D8 1.12015 -0.00018 -0.01383 -0.00680 -0.02063 1.09952 D9 -3.03431 -0.00038 -0.01184 -0.01339 -0.02523 -3.05954 D10 -0.97305 -0.00033 -0.01472 -0.00699 -0.02172 -0.99477 D11 -2.95829 -0.00022 -0.00242 -0.01605 -0.01847 -2.97676 D12 1.18544 -0.00004 -0.00386 -0.01033 -0.01418 1.17126 D13 -0.85872 -0.00023 -0.00281 -0.01428 -0.01709 -0.87581 D14 -0.91814 -0.00001 -0.00397 -0.01117 -0.01514 -0.93328 D15 -3.05760 0.00016 -0.00540 -0.00545 -0.01085 -3.06845 D16 1.18142 -0.00003 -0.00435 -0.00940 -0.01376 1.16766 D17 1.19685 -0.00012 -0.00486 -0.01161 -0.01646 1.18039 D18 -0.94261 0.00005 -0.00629 -0.00589 -0.01218 -0.95478 D19 -2.98677 -0.00014 -0.00524 -0.00984 -0.01508 -3.00185 D20 2.10425 -0.00014 0.02753 -0.03824 -0.01073 2.09352 D21 -1.04071 0.00041 0.03195 -0.01441 0.01755 -1.02316 D22 -0.01858 -0.00021 0.02571 -0.03533 -0.00962 -0.02821 D23 3.11964 0.00034 0.03014 -0.01150 0.01865 3.13829 D24 -2.07317 -0.00028 0.02773 -0.04055 -0.01284 -2.08601 D25 1.06505 0.00026 0.03215 -0.01673 0.01544 1.08049 D26 3.13121 0.00083 0.00382 0.02430 0.02810 -3.12388 D27 0.00266 0.00012 -0.00179 0.01372 0.01192 0.01457 D28 -0.00687 0.00026 -0.00081 -0.00055 -0.00134 -0.00821 D29 -3.13542 -0.00046 -0.00641 -0.01113 -0.01752 3.13024 Item Value Threshold Converged? Maximum Force 0.001498 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.048442 0.001800 NO RMS Displacement 0.015248 0.001200 NO Predicted change in Energy=-6.944011D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108230 1.836304 -1.189154 2 6 0 -0.651860 1.221386 -0.307948 3 1 0 1.180692 1.788978 -1.142448 4 1 0 -0.309183 2.410609 -1.994291 5 1 0 -1.723882 1.287861 -0.390367 6 6 0 -0.571635 -1.099942 0.710716 7 6 0 -0.143451 0.386459 0.842380 8 1 0 -0.333467 -1.625388 1.629020 9 1 0 -1.650390 -1.140493 0.580658 10 1 0 0.937362 0.442049 0.898075 11 1 0 -0.545782 0.779392 1.772348 12 6 0 0.104942 -1.776944 -0.455296 13 6 0 0.891889 -2.826873 -0.354547 14 1 0 -0.072736 -1.330622 -1.417156 15 1 0 1.363796 -3.263936 -1.213999 16 1 0 1.100640 -3.292997 0.591183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316200 0.000000 3 H 1.074522 2.092079 0.000000 4 H 1.073456 2.091753 1.825319 0.000000 5 H 2.072554 1.077239 3.041922 2.415473 0.000000 6 C 3.562761 2.536273 3.853664 4.439585 2.870829 7 C 2.508490 1.509582 2.767663 3.488747 2.197715 8 H 4.485589 3.457939 4.650979 5.423859 3.807650 9 H 3.884108 2.713882 4.423338 4.586886 2.616332 10 H 2.643469 2.141841 2.457063 3.714147 3.075337 11 H 3.211742 2.129376 3.534970 4.111498 2.514715 12 C 3.687020 3.095875 3.787507 4.480581 3.569571 13 C 4.801656 4.332866 4.691510 5.618056 4.875917 14 H 3.180275 2.842265 3.373195 3.792862 3.261446 15 H 5.252572 5.000191 5.056736 5.967259 5.561563 16 H 5.519439 4.925378 5.370135 6.418988 5.470432 6 7 8 9 10 6 C 0.000000 7 C 1.552439 0.000000 8 H 1.084481 2.168510 0.000000 9 H 1.087323 2.161237 1.751706 0.000000 10 H 2.165621 1.083674 2.534479 3.049861 0.000000 11 H 2.158617 1.086788 2.418386 2.515202 1.754387 12 C 1.508533 2.534950 2.135309 2.135289 2.729188 13 C 2.501795 3.581908 2.622899 3.190872 3.500997 14 H 2.197716 2.838815 3.071491 2.552724 3.085929 15 H 3.483287 4.452625 3.694360 4.100624 4.286843 16 H 2.760486 3.892205 2.432013 3.493072 3.751188 11 12 13 14 15 11 H 0.000000 12 C 3.452636 0.000000 13 C 4.426706 1.315973 0.000000 14 H 3.853423 1.075150 2.073259 0.000000 15 H 5.377105 2.090811 1.073489 2.417147 0.000000 16 H 4.548650 2.094028 1.074828 3.043214 1.824494 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 -2.262816 -0.977011 -0.131909 2 6 0 -1.698722 0.137952 0.281658 3 1 0 -2.016654 -1.417825 -1.080426 4 1 0 -2.992112 -1.496254 0.460393 5 1 0 -1.967617 0.547086 1.241214 6 6 0 0.700202 0.961094 0.264998 7 6 0 -0.658650 0.918990 -0.484545 8 1 0 1.362287 1.662969 -0.230092 9 1 0 0.529129 1.328352 1.274020 10 1 0 -0.510451 0.484709 -1.466271 11 1 0 -1.008353 1.938944 -0.620596 12 6 0 1.349923 -0.399057 0.324380 13 6 0 2.529696 -0.685347 -0.183517 14 1 0 0.771075 -1.168730 0.802382 15 1 0 2.943237 -1.674512 -0.129549 16 1 0 3.131665 0.055534 -0.677465 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9605436 1.9414715 1.6660453 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 217.7723560299 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) = -231.692651965 A.U. after 10 cycles Convg = 0.5475D-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 0.000291578 -0.000058894 -0.000366596 2 6 -0.000199700 -0.000601525 0.000055503 3 1 -0.000033569 0.000149125 0.000091913 4 1 0.000013040 0.000167416 0.000109718 5 1 -0.000018138 0.000109400 0.000166891 6 6 -0.000763849 -0.000692466 -0.000242238 7 6 0.000201747 0.000587237 0.000069519 8 1 0.000078607 0.000053600 -0.000104306 9 1 0.000037543 0.000039934 0.000205520 10 1 -0.000021674 0.000015509 -0.000042547 11 1 0.000014836 0.000002296 -0.000093539 12 6 0.000446146 0.000876900 0.000073440 13 6 0.000416090 -0.000239846 0.000072110 14 1 -0.000197115 -0.000172769 0.000044941 15 1 -0.000153959 -0.000156775 -0.000011724 16 1 -0.000111581 -0.000079144 -0.000028604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876900 RMS 0.000276756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000472043 RMS 0.000133907 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= -4.92D-05 DEPred=-6.94D-05 R= 7.09D-01 SS= 1.41D+00 RLast= 8.40D-02 DXNew= 2.4000D+00 2.5198D-01 Trust test= 7.09D-01 RLast= 8.40D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00244 0.00263 0.01265 0.01727 Eigenvalues --- 0.02645 0.02681 0.02703 0.03676 0.03960 Eigenvalues --- 0.04523 0.05227 0.05356 0.09068 0.09576 Eigenvalues --- 0.12602 0.12953 0.14474 0.15994 0.15999 Eigenvalues --- 0.16000 0.16004 0.16028 0.20229 0.21965 Eigenvalues --- 0.22012 0.23115 0.27419 0.28536 0.29507 Eigenvalues --- 0.36682 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37241 0.37269 0.37564 Eigenvalues --- 0.53928 0.60375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.85433574D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77498 0.22127 -0.06471 0.06846 Iteration 1 RMS(Cart)= 0.01419550 RMS(Int)= 0.00007050 Iteration 2 RMS(Cart)= 0.00010377 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48726 0.00039 -0.00029 0.00106 0.00077 2.48803 R2 2.03055 -0.00004 0.00003 -0.00013 -0.00010 2.03046 R3 2.02854 0.00000 0.00000 -0.00001 -0.00001 2.02852 R4 2.03569 0.00001 0.00002 -0.00005 -0.00003 2.03566 R5 2.85270 -0.00019 0.00048 -0.00070 -0.00022 2.85248 R6 2.93368 0.00042 -0.00112 0.00241 0.00128 2.93497 R7 2.04937 -0.00010 0.00003 -0.00025 -0.00022 2.04915 R8 2.05474 -0.00006 0.00020 -0.00048 -0.00028 2.05446 R9 2.85072 -0.00004 0.00058 -0.00027 0.00031 2.85103 R10 2.04785 -0.00002 0.00017 -0.00024 -0.00007 2.04778 R11 2.05373 -0.00008 0.00012 -0.00036 -0.00024 2.05349 R12 2.48683 0.00047 -0.00032 0.00125 0.00094 2.48776 R13 2.03174 -0.00008 0.00006 -0.00022 -0.00016 2.03158 R14 2.02860 0.00001 -0.00001 0.00001 0.00000 2.02860 R15 2.03113 -0.00001 0.00003 -0.00007 -0.00004 2.03109 A1 2.12551 0.00000 0.00005 -0.00010 -0.00004 2.12548 A2 2.12651 0.00001 -0.00004 0.00003 -0.00001 2.12650 A3 2.03116 -0.00001 -0.00003 0.00007 0.00005 2.03120 A4 2.08821 0.00010 -0.00013 0.00067 0.00057 2.08878 A5 2.18228 -0.00005 -0.00003 -0.00044 -0.00044 2.18184 A6 2.01262 -0.00005 0.00014 -0.00023 -0.00007 2.01255 A7 1.90871 0.00003 -0.00028 -0.00019 -0.00048 1.90823 A8 1.89599 -0.00001 0.00017 0.00038 0.00056 1.89655 A9 1.95147 -0.00016 0.00044 -0.00079 -0.00035 1.95111 A10 1.87664 -0.00003 -0.00022 0.00018 -0.00004 1.87661 A11 1.91619 -0.00004 -0.00039 -0.00101 -0.00140 1.91479 A12 1.91322 0.00022 0.00026 0.00148 0.00174 1.91496 A13 1.95200 0.00006 0.00043 0.00019 0.00062 1.95262 A14 1.92484 -0.00004 -0.00016 -0.00043 -0.00059 1.92424 A15 1.90436 -0.00005 -0.00010 -0.00093 -0.00103 1.90333 A16 1.90558 0.00003 0.00029 0.00017 0.00046 1.90604 A17 1.89298 -0.00002 -0.00017 0.00058 0.00041 1.89340 A18 1.88252 0.00002 -0.00032 0.00045 0.00013 1.88265 A19 2.17375 -0.00005 0.00022 -0.00059 -0.00035 2.17340 A20 2.01648 0.00001 -0.00006 0.00034 0.00031 2.01679 A21 2.09268 0.00004 -0.00010 0.00028 0.00020 2.09289 A22 2.12518 0.00005 -0.00012 0.00033 0.00021 2.12539 A23 2.12881 -0.00002 0.00010 -0.00035 -0.00025 2.12856 A24 2.02919 -0.00002 0.00001 0.00002 0.00004 2.02923 D1 -3.13621 -0.00024 -0.00476 -0.00044 -0.00521 -3.14142 D2 -0.00814 -0.00006 0.00236 -0.00032 0.00204 -0.00610 D3 0.00336 0.00008 -0.00012 0.00008 -0.00003 0.00333 D4 3.13143 0.00027 0.00700 0.00021 0.00721 3.13865 D5 -2.02907 -0.00015 -0.01984 0.00074 -0.01910 -2.04817 D6 0.09505 -0.00010 -0.01930 0.00079 -0.01851 0.07655 D7 2.15982 -0.00013 -0.01984 0.00052 -0.01932 2.14050 D8 1.09952 0.00003 -0.01300 0.00087 -0.01213 1.08739 D9 -3.05954 0.00008 -0.01245 0.00092 -0.01154 -3.07108 D10 -0.99477 0.00006 -0.01300 0.00064 -0.01235 -1.00712 D11 -2.97676 -0.00002 0.00025 -0.00233 -0.00208 -2.97884 D12 1.17126 -0.00003 -0.00002 -0.00203 -0.00206 1.16920 D13 -0.87581 -0.00005 0.00029 -0.00299 -0.00270 -0.87852 D14 -0.93328 -0.00004 -0.00007 -0.00201 -0.00207 -0.93536 D15 -3.06845 -0.00005 -0.00035 -0.00171 -0.00205 -3.07050 D16 1.16766 -0.00008 -0.00003 -0.00267 -0.00270 1.16497 D17 1.18039 0.00012 0.00065 -0.00040 0.00025 1.18064 D18 -0.95478 0.00011 0.00037 -0.00010 0.00027 -0.95451 D19 -3.00185 0.00008 0.00069 -0.00106 -0.00037 -3.00222 D20 2.09352 0.00009 0.01765 0.00171 0.01937 2.11289 D21 -1.02316 -0.00014 0.00993 0.00035 0.01028 -1.01288 D22 -0.02821 0.00019 0.01799 0.00318 0.02117 -0.00704 D23 3.13829 -0.00004 0.01026 0.00182 0.01208 -3.13281 D24 -2.08601 0.00012 0.01833 0.00268 0.02101 -2.06500 D25 1.08049 -0.00011 0.01061 0.00132 0.01193 1.09241 D26 -3.12388 -0.00031 -0.00774 -0.00027 -0.00801 -3.13189 D27 0.01457 0.00000 -0.00355 0.00059 -0.00295 0.01162 D28 -0.00821 -0.00007 0.00031 0.00114 0.00144 -0.00676 D29 3.13024 0.00024 0.00450 0.00201 0.00650 3.13675 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.056440 0.001800 NO RMS Displacement 0.014190 0.001200 NO Predicted change in Energy=-9.397477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104611 1.849675 -1.186645 2 6 0 -0.653510 1.218575 -0.314621 3 1 0 1.177191 1.818845 -1.130882 4 1 0 -0.314873 2.425061 -1.989922 5 1 0 -1.725786 1.272319 -0.402647 6 6 0 -0.565478 -1.100329 0.711382 7 6 0 -0.141373 0.388441 0.837370 8 1 0 -0.322321 -1.621888 1.630455 9 1 0 -1.644365 -1.145259 0.585148 10 1 0 0.939285 0.447952 0.891304 11 1 0 -0.543833 0.783898 1.766065 12 6 0 0.112024 -1.779025 -0.453322 13 6 0 0.886009 -2.839097 -0.351913 14 1 0 -0.059958 -1.330815 -1.415246 15 1 0 1.353719 -3.281797 -1.210773 16 1 0 1.083826 -3.310713 0.593419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316609 0.000000 3 H 1.074471 2.092384 0.000000 4 H 1.073448 2.092108 1.825296 0.000000 5 H 2.073246 1.077225 3.042416 2.416388 0.000000 6 C 3.571281 2.537272 3.866834 4.448395 2.866502 7 C 2.508455 1.509467 2.767432 3.488768 2.197555 8 H 4.491110 3.458502 4.659630 5.430008 3.805214 9 H 3.894586 2.716449 4.437550 4.598448 2.612863 10 H 2.641851 2.141287 2.454624 3.712592 3.075141 11 H 3.205442 2.128433 3.524959 4.105275 2.517713 12 C 3.702064 3.096916 3.812917 4.496412 3.562417 13 C 4.826173 4.340071 4.731596 5.642389 4.871118 14 H 3.192939 2.839555 3.395844 3.808129 3.252177 15 H 5.281369 5.008533 5.104321 5.996624 5.556653 16 H 5.545907 4.935314 5.412420 6.444308 5.467197 6 7 8 9 10 6 C 0.000000 7 C 1.553118 0.000000 8 H 1.084364 2.168675 0.000000 9 H 1.087176 2.162138 1.751469 0.000000 10 H 2.166531 1.083638 2.534212 3.050787 0.000000 11 H 2.159429 1.086662 2.419765 2.515429 1.754338 12 C 1.508700 2.535352 2.134356 2.136582 2.729800 13 C 2.502144 3.589834 2.621343 3.185900 3.514701 14 H 2.198004 2.834916 3.070806 2.558584 3.079395 15 H 3.483791 4.461035 3.692829 4.096173 4.301339 16 H 2.760420 3.904403 2.429984 3.483143 3.773220 11 12 13 14 15 11 H 0.000000 12 C 3.453173 0.000000 13 C 4.433550 1.316468 0.000000 14 H 3.850569 1.075066 2.073751 0.000000 15 H 5.384435 2.091378 1.073488 2.417978 0.000000 16 H 4.559628 2.094310 1.074805 3.043512 1.824496 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 -2.278013 -0.968604 -0.133415 2 6 0 -1.696874 0.134878 0.288562 3 1 0 -2.048316 -1.398607 -1.090924 4 1 0 -3.008777 -1.485878 0.458786 5 1 0 -1.952641 0.536439 1.254868 6 6 0 0.703110 0.957744 0.261730 7 6 0 -0.660131 0.916549 -0.481272 8 1 0 1.362985 1.658635 -0.237429 9 1 0 0.538103 1.325727 1.271340 10 1 0 -0.517436 0.483461 -1.464300 11 1 0 -1.011111 1.936370 -0.613980 12 6 0 1.352892 -0.402789 0.315656 13 6 0 2.539479 -0.683180 -0.180813 14 1 0 0.772506 -1.175553 0.786565 15 1 0 2.956458 -1.670821 -0.125403 16 1 0 3.145453 0.062644 -0.662213 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0142150 1.9282356 1.6583026 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 217.6359205480 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) = -231.692660800 A.U. after 10 cycles Convg = 0.5087D-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 -0.000132766 -0.000082175 0.000104725 2 6 0.000179605 -0.000027133 -0.000080477 3 1 -0.000008182 -0.000008550 -0.000006684 4 1 0.000006361 0.000018058 0.000007092 5 1 -0.000016384 0.000011023 0.000011969 6 6 0.000064475 -0.000159089 -0.000066681 7 6 -0.000007070 0.000143445 -0.000122094 8 1 -0.000016137 0.000040786 0.000033665 9 1 0.000001231 0.000048898 -0.000016598 10 1 0.000000210 -0.000044870 0.000021404 11 1 -0.000030419 -0.000040683 0.000044867 12 6 0.000071360 -0.000105395 0.000084429 13 6 -0.000148865 0.000167586 -0.000017795 14 1 0.000014867 0.000020797 -0.000002256 15 1 -0.000012507 -0.000002535 0.000003585 16 1 0.000034222 0.000019837 0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179605 RMS 0.000069893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000224663 RMS 0.000045247 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= -8.83D-06 DEPred=-9.40D-06 R= 9.40D-01 SS= 1.41D+00 RLast= 5.84D-02 DXNew= 2.4000D+00 1.7535D-01 Trust test= 9.40D-01 RLast= 5.84D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00244 0.00262 0.01266 0.01725 Eigenvalues --- 0.02677 0.02695 0.02700 0.03678 0.04003 Eigenvalues --- 0.04649 0.05224 0.05359 0.09054 0.09504 Eigenvalues --- 0.12726 0.13004 0.14768 0.15969 0.16000 Eigenvalues --- 0.16000 0.16005 0.16029 0.20511 0.21836 Eigenvalues --- 0.22008 0.22930 0.27334 0.28538 0.30018 Eigenvalues --- 0.36697 0.37219 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37243 0.37277 0.37603 Eigenvalues --- 0.53944 0.61630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.66237734D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80358 0.14882 0.05457 -0.01390 0.00694 Iteration 1 RMS(Cart)= 0.00225022 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48803 -0.00018 -0.00019 -0.00009 -0.00028 2.48775 R2 2.03046 -0.00001 0.00002 -0.00004 -0.00002 2.03043 R3 2.02852 0.00000 0.00001 0.00000 0.00001 2.02853 R4 2.03566 0.00002 0.00001 0.00003 0.00004 2.03570 R5 2.85248 -0.00009 0.00006 -0.00040 -0.00034 2.85214 R6 2.93497 -0.00003 -0.00040 0.00045 0.00005 2.93501 R7 2.04915 0.00001 0.00004 -0.00002 0.00001 2.04917 R8 2.05446 0.00000 0.00009 -0.00009 0.00000 2.05446 R9 2.85103 -0.00012 -0.00004 -0.00039 -0.00043 2.85060 R10 2.04778 0.00000 0.00003 -0.00004 -0.00001 2.04777 R11 2.05349 0.00003 0.00007 0.00001 0.00008 2.05357 R12 2.48776 -0.00022 -0.00024 -0.00011 -0.00034 2.48742 R13 2.03158 0.00001 0.00003 -0.00003 0.00001 2.03159 R14 2.02860 -0.00001 0.00000 -0.00001 -0.00001 2.02859 R15 2.03109 0.00000 0.00001 -0.00001 0.00000 2.03108 A1 2.12548 -0.00001 0.00002 -0.00004 -0.00002 2.12546 A2 2.12650 0.00001 0.00000 0.00007 0.00007 2.12658 A3 2.03120 -0.00001 -0.00003 -0.00003 -0.00005 2.03115 A4 2.08878 -0.00002 -0.00014 0.00008 -0.00006 2.08872 A5 2.18184 0.00005 0.00012 0.00012 0.00025 2.18209 A6 2.01255 -0.00003 0.00001 -0.00020 -0.00018 2.01237 A7 1.90823 -0.00002 0.00005 -0.00018 -0.00013 1.90810 A8 1.89655 -0.00001 -0.00008 -0.00025 -0.00033 1.89622 A9 1.95111 -0.00006 0.00012 -0.00039 -0.00027 1.95084 A10 1.87661 0.00001 -0.00005 0.00022 0.00016 1.87677 A11 1.91479 0.00006 0.00024 0.00027 0.00050 1.91529 A12 1.91496 0.00002 -0.00028 0.00036 0.00007 1.91504 A13 1.95262 -0.00003 -0.00010 -0.00007 -0.00016 1.95245 A14 1.92424 0.00005 0.00015 0.00028 0.00043 1.92468 A15 1.90333 0.00003 0.00020 0.00000 0.00020 1.90353 A16 1.90604 -0.00003 -0.00003 -0.00021 -0.00024 1.90579 A17 1.89340 -0.00003 -0.00014 -0.00021 -0.00035 1.89304 A18 1.88265 0.00001 -0.00009 0.00022 0.00013 1.88278 A19 2.17340 0.00001 0.00013 -0.00008 0.00006 2.17346 A20 2.01679 -0.00001 -0.00010 0.00002 -0.00008 2.01671 A21 2.09289 0.00000 -0.00005 0.00006 0.00001 2.09290 A22 2.12539 -0.00001 -0.00006 0.00005 0.00000 2.12539 A23 2.12856 0.00001 0.00008 -0.00003 0.00005 2.12861 A24 2.02923 0.00000 -0.00002 -0.00003 -0.00005 2.02918 D1 -3.14142 0.00000 -0.00019 -0.00004 -0.00023 3.14154 D2 -0.00610 0.00002 -0.00024 0.00068 0.00044 -0.00566 D3 0.00333 0.00001 -0.00010 0.00012 0.00002 0.00335 D4 3.13865 0.00002 -0.00014 0.00083 0.00069 3.13933 D5 -2.04817 0.00000 0.00240 -0.00035 0.00205 -2.04612 D6 0.07655 -0.00003 0.00240 -0.00047 0.00193 0.07848 D7 2.14050 0.00003 0.00250 -0.00003 0.00247 2.14297 D8 1.08739 0.00001 0.00235 0.00034 0.00270 1.09009 D9 -3.07108 -0.00001 0.00236 0.00022 0.00258 -3.06850 D10 -1.00712 0.00004 0.00246 0.00066 0.00311 -1.00401 D11 -2.97884 0.00002 0.00105 -0.00035 0.00069 -2.97815 D12 1.16920 0.00000 0.00094 -0.00052 0.00042 1.16962 D13 -0.87852 0.00002 0.00114 -0.00054 0.00060 -0.87792 D14 -0.93536 0.00001 0.00097 -0.00034 0.00063 -0.93473 D15 -3.07050 -0.00001 0.00086 -0.00050 0.00036 -3.07015 D16 1.16497 0.00001 0.00106 -0.00053 0.00053 1.16550 D17 1.18064 -0.00001 0.00063 -0.00031 0.00032 1.18096 D18 -0.95451 -0.00003 0.00052 -0.00047 0.00005 -0.95446 D19 -3.00222 0.00000 0.00073 -0.00050 0.00023 -3.00199 D20 2.11289 -0.00001 -0.00289 -0.00028 -0.00317 2.10972 D21 -1.01288 0.00000 -0.00269 0.00012 -0.00257 -1.01545 D22 -0.00704 0.00001 -0.00319 0.00002 -0.00317 -0.01021 D23 -3.13281 0.00002 -0.00300 0.00043 -0.00257 -3.13538 D24 -2.06500 -0.00004 -0.00310 -0.00061 -0.00371 -2.06871 D25 1.09241 -0.00003 -0.00291 -0.00021 -0.00311 1.08930 D26 -3.13189 -0.00001 0.00001 0.00011 0.00011 -3.13178 D27 0.01162 -0.00003 0.00000 -0.00057 -0.00058 0.01104 D28 -0.00676 -0.00001 -0.00020 -0.00031 -0.00051 -0.00727 D29 3.13675 -0.00004 -0.00021 -0.00099 -0.00120 3.13555 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.008212 0.001800 NO RMS Displacement 0.002250 0.001200 NO Predicted change in Energy=-4.286498D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105106 1.847762 -1.187092 2 6 0 -0.653076 1.218588 -0.313955 3 1 0 1.177682 1.814499 -1.132880 4 1 0 -0.314182 2.424175 -1.989743 5 1 0 -1.725371 1.274962 -0.400348 6 6 0 -0.566586 -1.100526 0.711037 7 6 0 -0.141542 0.387944 0.837700 8 1 0 -0.324441 -1.622352 1.630235 9 1 0 -1.645430 -1.144328 0.584045 10 1 0 0.939146 0.446464 0.892031 11 1 0 -0.544104 0.782964 1.766585 12 6 0 0.111047 -1.778830 -0.453527 13 6 0 0.887095 -2.837157 -0.351994 14 1 0 -0.062291 -1.331408 -1.415580 15 1 0 1.354916 -3.279598 -1.210920 16 1 0 1.087197 -3.307316 0.593580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316461 0.000000 3 H 1.074460 2.092229 0.000000 4 H 1.073453 2.092022 1.825261 0.000000 5 H 2.073093 1.077247 3.042272 2.416262 0.000000 6 C 3.570220 2.537002 3.865213 4.447633 2.867212 7 C 2.508324 1.509286 2.767417 3.488620 2.197288 8 H 4.490383 3.458152 4.658661 5.429431 3.805299 9 H 3.892802 2.715611 4.435364 4.596827 2.613118 10 H 2.642350 2.141436 2.455338 3.713057 3.075111 11 H 3.206163 2.128448 3.526402 4.105659 2.516556 12 C 3.700044 3.096430 3.809363 4.495112 3.563833 13 C 4.822589 4.338506 4.725688 5.639761 4.872046 14 H 3.191763 2.839909 3.393255 3.807561 3.254181 15 H 5.277538 5.007020 5.097776 5.993787 5.557806 16 H 5.541672 4.933150 5.405723 6.441072 5.467696 6 7 8 9 10 6 C 0.000000 7 C 1.553142 0.000000 8 H 1.084372 2.168606 0.000000 9 H 1.087176 2.161915 1.751580 0.000000 10 H 2.166372 1.083634 2.534087 3.050493 0.000000 11 H 2.159219 1.086703 2.419171 2.515110 1.754453 12 C 1.508474 2.534952 2.134526 2.136437 2.729141 13 C 2.501821 3.588139 2.621603 3.186772 3.511763 14 H 2.197753 2.835440 3.070889 2.557308 3.080385 15 H 3.483452 4.459495 3.693084 4.096749 4.298698 16 H 2.760202 3.901838 2.430325 3.485090 3.768535 11 12 13 14 15 11 H 0.000000 12 C 3.452668 0.000000 13 C 4.431928 1.316288 0.000000 14 H 3.850829 1.075071 2.073602 0.000000 15 H 5.382957 2.091209 1.073483 2.417810 0.000000 16 H 4.557134 2.094175 1.074802 3.043396 1.824462 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 -2.276028 -0.969596 -0.133034 2 6 0 -1.696838 0.135298 0.287464 3 1 0 -2.043922 -1.401662 -1.089020 4 1 0 -3.007738 -1.486049 0.458724 5 1 0 -1.955200 0.539013 1.252203 6 6 0 0.702876 0.958171 0.262334 7 6 0 -0.659690 0.916513 -0.481931 8 1 0 1.362860 1.659353 -0.236292 9 1 0 0.536471 1.326148 1.271716 10 1 0 -0.515757 0.483096 -1.464630 11 1 0 -1.010321 1.936414 -0.615289 12 6 0 1.352444 -0.402182 0.317031 13 6 0 2.537829 -0.683556 -0.181271 14 1 0 0.772564 -1.174215 0.789770 15 1 0 2.954658 -1.671220 -0.125247 16 1 0 3.142829 0.061234 -0.665484 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080440 1.9301991 1.6595864 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 217.6660760882 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) = -231.692661198 A.U. after 9 cycles Convg = 0.3427D-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 -0.000005089 0.000016213 -0.000012175 2 6 0.000008901 0.000010167 0.000039950 3 1 0.000004864 -0.000000730 -0.000003666 4 1 0.000003149 -0.000007956 -0.000005121 5 1 -0.000006255 -0.000007409 -0.000004514 6 6 -0.000003313 -0.000059232 -0.000010505 7 6 0.000004773 0.000046041 -0.000022252 8 1 -0.000006024 0.000012471 0.000001876 9 1 0.000002478 0.000006712 0.000000573 10 1 -0.000002521 -0.000009583 0.000005730 11 1 -0.000001257 -0.000003300 0.000004568 12 6 -0.000010605 0.000023582 0.000013928 13 6 0.000032735 -0.000003786 -0.000004249 14 1 -0.000012417 -0.000005854 -0.000004235 15 1 0.000000693 -0.000004012 0.000001854 16 1 -0.000010111 -0.000013325 -0.000001761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059232 RMS 0.000015560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000043636 RMS 0.000009141 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= -3.98D-07 DEPred=-4.29D-07 R= 9.29D-01 Trust test= 9.29D-01 RLast= 1.00D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00242 0.00260 0.01337 0.01740 Eigenvalues --- 0.02667 0.02696 0.03034 0.03684 0.03978 Eigenvalues --- 0.04649 0.05234 0.05360 0.08822 0.09099 Eigenvalues --- 0.12675 0.12978 0.14680 0.15962 0.15999 Eigenvalues --- 0.16001 0.16010 0.16031 0.20311 0.21596 Eigenvalues --- 0.22007 0.22849 0.26985 0.28538 0.31572 Eigenvalues --- 0.36684 0.37188 0.37222 0.37230 0.37230 Eigenvalues --- 0.37231 0.37237 0.37246 0.37288 0.37624 Eigenvalues --- 0.53981 0.64796 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.47988452D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86977 0.10238 0.02273 0.00886 -0.00373 Iteration 1 RMS(Cart)= 0.00049138 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48775 0.00002 0.00001 0.00001 0.00001 2.48776 R2 2.03043 0.00000 0.00000 0.00001 0.00001 2.03044 R3 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R4 2.03570 0.00001 -0.00001 0.00002 0.00002 2.03572 R5 2.85214 -0.00001 0.00005 -0.00011 -0.00006 2.85207 R6 2.93501 0.00004 -0.00003 0.00019 0.00016 2.93517 R7 2.04917 -0.00001 0.00000 -0.00001 -0.00001 2.04915 R8 2.05446 0.00000 0.00001 -0.00002 -0.00001 2.05445 R9 2.85060 0.00000 0.00004 -0.00010 -0.00006 2.85054 R10 2.04777 0.00000 0.00000 -0.00001 -0.00001 2.04776 R11 2.05357 0.00000 0.00000 0.00002 0.00001 2.05358 R12 2.48742 0.00003 0.00001 0.00002 0.00003 2.48745 R13 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 A1 2.12546 0.00000 -0.00001 0.00001 0.00001 2.12546 A2 2.12658 0.00000 -0.00001 0.00003 0.00002 2.12659 A3 2.03115 0.00000 0.00002 -0.00004 -0.00002 2.03112 A4 2.08872 -0.00001 -0.00002 -0.00002 -0.00003 2.08869 A5 2.18209 0.00002 -0.00002 0.00011 0.00009 2.18217 A6 2.01237 -0.00001 0.00003 -0.00010 -0.00006 2.01231 A7 1.90810 -0.00001 0.00003 -0.00012 -0.00009 1.90801 A8 1.89622 0.00000 0.00003 -0.00011 -0.00008 1.89614 A9 1.95084 0.00000 0.00004 -0.00006 -0.00002 1.95082 A10 1.87677 0.00000 -0.00002 0.00003 0.00002 1.87679 A11 1.91529 0.00001 -0.00004 0.00016 0.00013 1.91542 A12 1.91504 0.00000 -0.00004 0.00009 0.00005 1.91509 A13 1.95245 0.00001 -0.00001 0.00002 0.00001 1.95247 A14 1.92468 0.00001 -0.00003 0.00017 0.00014 1.92482 A15 1.90353 0.00000 0.00002 0.00000 0.00001 1.90354 A16 1.90579 -0.00001 0.00002 -0.00010 -0.00008 1.90571 A17 1.89304 -0.00001 0.00002 -0.00012 -0.00010 1.89294 A18 1.88278 0.00000 -0.00001 0.00002 0.00001 1.88279 A19 2.17346 0.00001 0.00000 0.00005 0.00005 2.17351 A20 2.01671 -0.00001 0.00001 -0.00004 -0.00004 2.01668 A21 2.09290 0.00000 -0.00001 0.00000 -0.00001 2.09289 A22 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A23 2.12861 0.00000 -0.00001 0.00002 0.00002 2.12863 A24 2.02918 -0.00001 0.00002 -0.00005 -0.00003 2.02915 D1 3.14154 0.00001 -0.00004 0.00038 0.00034 -3.14131 D2 -0.00566 0.00000 -0.00017 -0.00007 -0.00023 -0.00589 D3 0.00335 0.00000 -0.00004 0.00007 0.00004 0.00338 D4 3.13933 -0.00001 -0.00016 -0.00038 -0.00054 3.13880 D5 -2.04612 0.00000 0.00061 -0.00003 0.00057 -2.04554 D6 0.07848 0.00000 0.00060 -0.00003 0.00058 0.07906 D7 2.14297 0.00001 0.00058 0.00010 0.00068 2.14365 D8 1.09009 0.00000 0.00049 -0.00047 0.00002 1.09011 D9 -3.06850 -0.00001 0.00048 -0.00046 0.00003 -3.06847 D10 -1.00401 0.00000 0.00046 -0.00033 0.00013 -1.00388 D11 -2.97815 0.00001 0.00014 0.00053 0.00067 -2.97748 D12 1.16962 0.00000 0.00017 0.00036 0.00053 1.17015 D13 -0.87792 0.00001 0.00016 0.00046 0.00062 -0.87729 D14 -0.93473 0.00000 0.00015 0.00044 0.00059 -0.93414 D15 -3.07015 -0.00001 0.00018 0.00028 0.00045 -3.06969 D16 1.16550 0.00000 0.00018 0.00037 0.00055 1.16605 D17 1.18096 0.00000 0.00014 0.00044 0.00059 1.18155 D18 -0.95446 0.00000 0.00017 0.00028 0.00045 -0.95401 D19 -3.00199 0.00000 0.00017 0.00038 0.00054 -3.00145 D20 2.10972 0.00000 -0.00065 -0.00015 -0.00080 2.10892 D21 -1.01545 0.00000 -0.00067 -0.00031 -0.00099 -1.01644 D22 -0.01021 0.00000 -0.00069 -0.00007 -0.00075 -0.01096 D23 -3.13538 0.00000 -0.00071 -0.00023 -0.00094 -3.13632 D24 -2.06871 0.00000 -0.00062 -0.00026 -0.00088 -2.06959 D25 1.08930 -0.00001 -0.00064 -0.00042 -0.00107 1.08823 D26 -3.13178 0.00000 0.00002 -0.00017 -0.00015 -3.13192 D27 0.01104 0.00001 0.00013 0.00018 0.00032 0.01136 D28 -0.00727 0.00000 0.00005 0.00000 0.00005 -0.00722 D29 3.13555 0.00002 0.00016 0.00036 0.00051 3.13606 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001429 0.001800 YES RMS Displacement 0.000491 0.001200 YES Predicted change in Energy=-3.609690D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0745 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0735 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0772 -DE/DX = 0.0 ! ! R5 R(2,7) 1.5093 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5531 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0844 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0872 -DE/DX = 0.0 ! ! R9 R(6,12) 1.5085 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0836 -DE/DX = 0.0 ! ! R11 R(7,11) 1.0867 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3163 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0751 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.7797 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8438 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3762 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6747 -DE/DX = 0.0 ! ! A5 A(1,2,7) 125.0243 -DE/DX = 0.0 ! ! A6 A(5,2,7) 115.3003 -DE/DX = 0.0 ! ! A7 A(7,6,8) 109.3261 -DE/DX = 0.0 ! ! A8 A(7,6,9) 108.6453 -DE/DX = 0.0 ! ! A9 A(7,6,12) 111.775 -DE/DX = 0.0 ! ! A10 A(8,6,9) 107.5309 -DE/DX = 0.0 ! ! A11 A(8,6,12) 109.738 -DE/DX = 0.0 ! ! A12 A(9,6,12) 109.7234 -DE/DX = 0.0 ! ! A13 A(2,7,6) 111.8673 -DE/DX = 0.0 ! ! A14 A(2,7,10) 110.2758 -DE/DX = 0.0 ! ! A15 A(2,7,11) 109.064 -DE/DX = 0.0 ! ! A16 A(6,7,10) 109.1939 -DE/DX = 0.0 ! ! A17 A(6,7,11) 108.4634 -DE/DX = 0.0 ! ! A18 A(10,7,11) 107.8754 -DE/DX = 0.0 ! ! A19 A(6,12,13) 124.5298 -DE/DX = 0.0 ! ! A20 A(6,12,14) 115.5492 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9143 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.7758 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.9606 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2635 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -180.0032 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -0.3243 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.1917 -DE/DX = 0.0 ! ! D4 D(4,1,2,7) 179.8706 -DE/DX = 0.0 ! ! D5 D(1,2,7,6) -117.2338 -DE/DX = 0.0 ! ! D6 D(1,2,7,10) 4.4965 -DE/DX = 0.0 ! ! D7 D(1,2,7,11) 122.783 -DE/DX = 0.0 ! ! D8 D(5,2,7,6) 62.4576 -DE/DX = 0.0 ! ! D9 D(5,2,7,10) -175.812 -DE/DX = 0.0 ! ! D10 D(5,2,7,11) -57.5256 -DE/DX = 0.0 ! ! D11 D(8,6,7,2) -170.6353 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 67.0142 -DE/DX = 0.0 ! ! D13 D(8,6,7,11) -50.3009 -DE/DX = 0.0 ! ! D14 D(9,6,7,2) -53.556 -DE/DX = 0.0 ! ! D15 D(9,6,7,10) -175.9065 -DE/DX = 0.0 ! ! D16 D(9,6,7,11) 66.7784 -DE/DX = 0.0 ! ! D17 D(12,6,7,2) 67.6641 -DE/DX = 0.0 ! ! D18 D(12,6,7,10) -54.6864 -DE/DX = 0.0 ! ! D19 D(12,6,7,11) -172.0015 -DE/DX = 0.0 ! ! D20 D(7,6,12,13) 120.8781 -DE/DX = 0.0 ! ! D21 D(7,6,12,14) -58.1813 -DE/DX = 0.0 ! ! D22 D(8,6,12,13) -0.5848 -DE/DX = 0.0 ! ! D23 D(8,6,12,14) -179.6442 -DE/DX = 0.0 ! ! D24 D(9,6,12,13) -118.5285 -DE/DX = 0.0 ! ! D25 D(9,6,12,14) 62.4122 -DE/DX = 0.0 ! ! D26 D(6,12,13,15) -179.4375 -DE/DX = 0.0 ! ! D27 D(6,12,13,16) 0.6328 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.4166 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.6537 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105106 1.847762 -1.187092 2 6 0 -0.653076 1.218588 -0.313955 3 1 0 1.177682 1.814499 -1.132880 4 1 0 -0.314182 2.424175 -1.989743 5 1 0 -1.725371 1.274962 -0.400348 6 6 0 -0.566586 -1.100526 0.711037 7 6 0 -0.141542 0.387944 0.837700 8 1 0 -0.324441 -1.622352 1.630235 9 1 0 -1.645430 -1.144328 0.584045 10 1 0 0.939146 0.446464 0.892031 11 1 0 -0.544104 0.782964 1.766585 12 6 0 0.111047 -1.778830 -0.453527 13 6 0 0.887095 -2.837157 -0.351994 14 1 0 -0.062291 -1.331408 -1.415580 15 1 0 1.354916 -3.279598 -1.210920 16 1 0 1.087197 -3.307316 0.593580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316461 0.000000 3 H 1.074460 2.092229 0.000000 4 H 1.073453 2.092022 1.825261 0.000000 5 H 2.073093 1.077247 3.042272 2.416262 0.000000 6 C 3.570220 2.537002 3.865213 4.447633 2.867212 7 C 2.508324 1.509286 2.767417 3.488620 2.197288 8 H 4.490383 3.458152 4.658661 5.429431 3.805299 9 H 3.892802 2.715611 4.435364 4.596827 2.613118 10 H 2.642350 2.141436 2.455338 3.713057 3.075111 11 H 3.206163 2.128448 3.526402 4.105659 2.516556 12 C 3.700044 3.096430 3.809363 4.495112 3.563833 13 C 4.822589 4.338506 4.725688 5.639761 4.872046 14 H 3.191763 2.839909 3.393255 3.807561 3.254181 15 H 5.277538 5.007020 5.097776 5.993787 5.557806 16 H 5.541672 4.933150 5.405723 6.441072 5.467696 6 7 8 9 10 6 C 0.000000 7 C 1.553142 0.000000 8 H 1.084372 2.168606 0.000000 9 H 1.087176 2.161915 1.751580 0.000000 10 H 2.166372 1.083634 2.534087 3.050493 0.000000 11 H 2.159219 1.086703 2.419171 2.515110 1.754453 12 C 1.508474 2.534952 2.134526 2.136437 2.729141 13 C 2.501821 3.588139 2.621603 3.186772 3.511763 14 H 2.197753 2.835440 3.070889 2.557308 3.080385 15 H 3.483452 4.459495 3.693084 4.096749 4.298698 16 H 2.760202 3.901838 2.430325 3.485090 3.768535 11 12 13 14 15 11 H 0.000000 12 C 3.452668 0.000000 13 C 4.431928 1.316288 0.000000 14 H 3.850829 1.075071 2.073602 0.000000 15 H 5.382957 2.091209 1.073483 2.417810 0.000000 16 H 4.557134 2.094175 1.074802 3.043396 1.824462 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 -2.276028 -0.969596 -0.133034 2 6 0 -1.696838 0.135298 0.287464 3 1 0 -2.043922 -1.401662 -1.089020 4 1 0 -3.007738 -1.486049 0.458724 5 1 0 -1.955200 0.539013 1.252203 6 6 0 0.702876 0.958171 0.262334 7 6 0 -0.659690 0.916513 -0.481931 8 1 0 1.362860 1.659353 -0.236292 9 1 0 0.536471 1.326148 1.271716 10 1 0 -0.515757 0.483096 -1.464630 11 1 0 -1.010321 1.936414 -0.615289 12 6 0 1.352444 -0.402182 0.317031 13 6 0 2.537829 -0.683556 -0.181271 14 1 0 0.772564 -1.174215 0.789770 15 1 0 2.954658 -1.671220 -0.125247 16 1 0 3.142829 0.061234 -0.665484 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080440 1.9301991 1.6595864 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16830 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15411 -1.09977 -1.04994 -0.97709 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63718 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50763 -0.47398 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29152 0.30097 0.30628 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38114 0.38941 0.43556 0.50520 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86675 0.87433 0.94277 Alpha virt. eigenvalues -- 0.95012 0.96970 1.01305 1.02700 1.04077 Alpha virt. eigenvalues -- 1.08678 1.10369 1.11576 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17227 1.19478 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38377 1.40008 1.40324 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53728 1.59663 1.63883 1.66024 Alpha virt. eigenvalues -- 1.73925 1.77064 2.01327 2.08161 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195653 0.541972 0.399413 0.395994 -0.041053 0.000618 2 C 0.541972 5.288933 -0.054382 -0.051580 0.397754 -0.091484 3 H 0.399413 -0.054382 0.464950 -0.021368 0.002299 0.000001 4 H 0.395994 -0.051580 -0.021368 0.466345 -0.002096 -0.000071 5 H -0.041053 0.397754 0.002299 -0.002096 0.460386 0.000039 6 C 0.000618 -0.091484 0.000001 -0.000071 0.000039 5.462642 7 C -0.078910 0.270173 -0.001787 0.002580 -0.040623 0.248828 8 H -0.000048 0.003526 0.000000 0.000001 -0.000037 0.393969 9 H 0.000180 -0.001454 0.000006 0.000000 0.001978 0.383749 10 H 0.001851 -0.048867 0.002248 0.000054 0.002209 -0.041343 11 H 0.001058 -0.048694 0.000055 -0.000063 -0.000653 -0.044838 12 C 0.000108 -0.000178 0.000066 0.000002 0.000154 0.265666 13 C 0.000054 0.000198 0.000004 0.000000 0.000000 -0.080368 14 H 0.001674 0.004264 0.000050 0.000035 0.000078 -0.039525 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.002671 16 H 0.000000 -0.000001 0.000000 0.000000 0.000000 -0.001841 7 8 9 10 11 12 1 C -0.078910 -0.000048 0.000180 0.001851 0.001058 0.000108 2 C 0.270173 0.003526 -0.001454 -0.048867 -0.048694 -0.000178 3 H -0.001787 0.000000 0.000006 0.002248 0.000055 0.000066 4 H 0.002580 0.000001 0.000000 0.000054 -0.000063 0.000002 5 H -0.040623 -0.000037 0.001978 0.002209 -0.000653 0.000154 6 C 0.248828 0.393969 0.383749 -0.041343 -0.044838 0.265666 7 C 5.455954 -0.037506 -0.048720 0.388738 0.386859 -0.090468 8 H -0.037506 0.491677 -0.023284 -0.000747 -0.002191 -0.050619 9 H -0.048720 -0.023284 0.514265 0.003157 -0.000460 -0.048376 10 H 0.388738 -0.000747 0.003157 0.489429 -0.021919 -0.000313 11 H 0.386859 -0.002191 -0.000460 -0.021919 0.503814 0.004086 12 C -0.090468 -0.050619 -0.048376 -0.000313 0.004086 5.290744 13 C 0.000544 0.001973 0.000662 0.000861 -0.000026 0.544566 14 H -0.001729 0.002173 -0.000047 0.000339 0.000020 0.394983 15 H -0.000070 0.000058 -0.000066 -0.000011 0.000001 -0.051777 16 H 0.000013 0.002397 0.000083 0.000046 -0.000001 -0.054823 13 14 15 16 1 C 0.000054 0.001674 0.000000 0.000000 2 C 0.000198 0.004264 0.000001 -0.000001 3 H 0.000004 0.000050 0.000000 0.000000 4 H 0.000000 0.000035 0.000000 0.000000 5 H 0.000000 0.000078 0.000000 0.000000 6 C -0.080368 -0.039525 0.002671 -0.001841 7 C 0.000544 -0.001729 -0.000070 0.000013 8 H 0.001973 0.002173 0.000058 0.002397 9 H 0.000662 -0.000047 -0.000066 0.000083 10 H 0.000861 0.000339 -0.000011 0.000046 11 H -0.000026 0.000020 0.000001 -0.000001 12 C 0.544566 0.394983 -0.051777 -0.054823 13 C 5.195736 -0.038967 0.396780 0.399802 14 H -0.038967 0.441859 -0.001941 0.002189 15 H 0.396780 -0.001941 0.467845 -0.021970 16 H 0.399802 0.002189 -0.021970 0.472544 Mulliken atomic charges: 1 1 C -0.418563 2 C -0.210180 3 H 0.208445 4 H 0.210167 5 H 0.219565 6 C -0.458712 7 C -0.453875 8 H 0.218661 9 H 0.218325 10 H 0.224268 11 H 0.222954 12 C -0.203821 13 C -0.421820 14 H 0.234545 15 H 0.208478 16 H 0.201564 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000049 2 C 0.009385 6 C -0.021726 7 C -0.006653 12 C 0.030724 13 C -0.011778 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1592 Y= 0.2970 Z= 0.0513 Tot= 0.3408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0484 YY= -37.4392 ZZ= -39.2179 XY= 0.8906 XZ= -2.1000 YZ= 0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1466 YY= 1.4626 ZZ= -0.3160 XY= 0.8906 XZ= -2.1000 YZ= 0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7451 YYY= -0.4717 ZZZ= 0.0842 XYY= 0.1318 XXY= -4.9280 XXZ= -1.0574 XZZ= -4.0090 YZZ= 0.8158 YYZ= -0.1321 XYZ= -1.8097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8325 YYYY= -212.8944 ZZZZ= -89.9933 XXXY= 11.2330 XXXZ= -30.2735 YYYX= -2.8125 YYYZ= -1.4230 ZZZX= -2.5768 ZZZY= 2.9721 XXYY= -148.5313 XXZZ= -145.8680 YYZZ= -50.9590 XXYZ= -1.2983 YYXZ= 0.0228 ZZXY= 3.3569 N-N= 2.176660760882D+02 E-N=-9.735491316265D+02 KE= 2.312812571346D+02 1|1|UNPC-CHWS-LAP71|FOpt|RHF|3-21G|C6H10|RL1210|09-Mar-2013|0||# opt h f/3-21g geom=connectivity||15hexadiene optimization gauche3||0,1|C,0.1 051063126,1.8477621325,-1.1870923842|C,-0.6530755988,1.2185876522,-0.3 139550429|H,1.1776818279,1.8144990228,-1.1328801349|H,-0.3141820318,2. 4241752391,-1.9897425234|H,-1.7253713923,1.2749615612,-0.4003483542|C, -0.5665857091,-1.1005262349,0.7110365911|C,-0.1415424947,0.3879443281, 0.837699739|H,-0.3244410895,-1.6223515372,1.6302353414|H,-1.6454300267 ,-1.1443284972,0.5840448904|H,0.9391457683,0.4464643286,0.8920314023|H ,-0.5441041277,0.7829643837,1.766584918|C,0.1110474395,-1.7788303429,- 0.4535274309|C,0.887094675,-2.8371568878,-0.3519936402|H,-0.0622908013 ,-1.3314080973,-1.415579576|H,1.3549164581,-3.2795975529,-1.2109198714 |H,1.0871971505,-3.3073156381,0.5935803158||Version=EM64W-G09RevC.01|S tate=1-A|HF=-231.6926612|RMSD=3.427e-009|RMSF=1.556e-005|Dipole=-0.081 228,0.05966,0.088463|Quadrupole=0.4910664,-1.5049481,1.0138817,-0.8801 311,-0.2606425,-1.1240169|PG=C01 [X(C6H10)]||@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 09 22:26:34 2013.