Entering Link 1 = C:\G09W\l1.exe PID= 1220. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 10-Feb-2010 ****************************************** %chk=F:\3rd Year Computational Lab\Module 3\Cope Rearrangement\khaiming_react_ga uche.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; --------------------- khaiming_react_gauche --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06125 0.5704 1.32737 H -1.10843 1.60342 1.60224 H -0.0377 0.27011 1.24321 C -1.75873 -0.27999 2.40531 H -1.71154 -1.31301 2.13044 H -1.26699 -0.13812 3.34497 C -3.23187 0.1522 2.52644 H -3.74742 0.54045 1.673 C -1.76899 0.36621 -0.02504 H -2.81468 0.14118 -0.05304 C -1.06738 0.47154 -1.17969 H -0.02169 0.69658 -1.15169 H -1.55912 0.32967 -2.11935 C -3.87527 0.04078 3.71396 H -3.35972 -0.34747 4.5674 H -4.89881 0.34107 3.79812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 180.0 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 180.0 estimate D2E/DX2 ! ! D9 D(9,1,4,7) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -90.0 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 90.0 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 150.0 estimate D2E/DX2 ! ! D13 D(3,1,9,11) -30.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 30.0 estimate D2E/DX2 ! ! D15 D(4,1,9,11) -150.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 30.0 estimate D2E/DX2 ! ! D17 D(1,4,7,14) -150.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -90.0 estimate D2E/DX2 ! ! D19 D(5,4,7,14) 90.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 150.0 estimate D2E/DX2 ! ! D21 D(6,4,7,14) -30.0 estimate D2E/DX2 ! ! D22 D(4,7,14,15) 0.0001 estimate D2E/DX2 ! ! D23 D(4,7,14,16) -179.9999 estimate D2E/DX2 ! ! D24 D(8,7,14,15) -179.9999 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 0.0001 estimate D2E/DX2 ! ! D26 D(1,9,11,12) -0.0001 estimate D2E/DX2 ! ! D27 D(1,9,11,13) -180.0 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 179.9999 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061246 0.570402 1.327374 2 1 0 -1.108434 1.603417 1.602242 3 1 0 -0.037701 0.270115 1.243213 4 6 0 -1.758731 -0.279991 2.405311 5 1 0 -1.711543 -1.313007 2.130444 6 1 0 -1.266990 -0.138120 3.344972 7 6 0 -3.231871 0.152197 2.526441 8 1 0 -3.747422 0.540451 1.672997 9 6 0 -1.768985 0.366212 -0.025035 10 1 0 -2.814679 0.141178 -0.053039 11 6 0 -1.067381 0.471541 -1.179688 12 1 0 -0.021687 0.696577 -1.151685 13 1 0 -1.559122 0.329670 -2.119350 14 6 0 -3.875267 0.040783 3.713957 15 1 0 -3.359715 -0.347470 4.567401 16 1 0 -4.898812 0.341068 3.798119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 2.468846 1.070000 1.747303 7 C 2.514809 2.732978 3.444314 1.540000 2.148263 8 H 2.708485 2.845902 3.744306 2.272510 2.790944 9 C 1.540000 2.148263 2.148263 2.514809 2.732978 10 H 2.272510 2.790944 3.067328 2.708485 2.845902 11 C 2.509019 3.003658 2.640315 3.727598 3.815302 12 H 2.691159 3.096367 2.432624 4.077159 4.203143 13 H 3.490808 3.959267 3.691219 4.569911 4.558768 14 C 3.727598 3.815302 4.569911 2.509019 3.003658 15 H 4.077159 4.203142 4.739981 2.691159 3.096368 16 H 4.569911 4.558768 5.492084 3.490808 3.959267 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 3.067328 1.070000 0.000000 9 C 3.444314 2.948875 2.613022 0.000000 10 H 3.744306 2.613022 2.002156 1.070000 0.000000 11 C 4.569911 4.303765 3.914739 1.355200 2.105120 12 H 4.739981 4.912254 4.678066 2.105120 3.052261 13 H 5.492084 4.940947 4.383490 2.105120 2.425200 14 C 2.640315 1.355200 2.105120 4.303765 3.914739 15 H 2.432624 2.105120 3.052261 4.912254 4.678067 16 H 3.691219 2.105120 2.425200 4.940947 4.383490 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.658405 6.241363 6.282950 0.000000 15 H 6.241363 6.703761 6.957966 1.070000 0.000000 16 H 6.282950 6.957966 6.794858 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.680316 0.808373 -0.360652 2 1 0 0.522938 0.808373 -1.419015 3 1 0 1.231693 1.682025 -0.082053 4 6 0 -0.680316 0.808373 0.360652 5 1 0 -0.522938 0.808373 1.419015 6 1 0 -1.231693 1.682025 0.082053 7 6 0 -1.473886 -0.449031 -0.040322 8 1 0 -0.955802 -1.349181 -0.297655 9 6 0 1.473886 -0.449031 0.040322 10 1 0 0.955802 -1.349181 0.297655 11 6 0 2.828403 -0.415471 0.067256 12 1 0 3.346487 0.484678 -0.190078 13 1 0 3.379779 -1.289122 0.345854 14 6 0 -2.828403 -0.415471 -0.067256 15 1 0 -3.346487 0.484679 0.190076 16 1 0 -3.379779 -1.289122 -0.345854 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7514170 1.6088562 1.4629124 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1012857654 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.677645829 A.U. after 11 cycles Convg = 0.5510D-08 -V/T = 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17766 -11.17765 -11.16592 -11.16579 -11.16039 Alpha occ. eigenvalues -- -11.16035 -1.09643 -1.03912 -0.97268 -0.85556 Alpha occ. eigenvalues -- -0.78447 -0.74391 -0.64287 -0.64096 -0.61024 Alpha occ. eigenvalues -- -0.58414 -0.54738 -0.53725 -0.51468 -0.46777 Alpha occ. eigenvalues -- -0.46632 -0.35558 -0.35083 Alpha virt. eigenvalues -- 0.17069 0.18448 0.28077 0.30231 0.30297 Alpha virt. eigenvalues -- 0.31588 0.33513 0.34547 0.36144 0.38150 Alpha virt. eigenvalues -- 0.38886 0.41692 0.45241 0.47947 0.54295 Alpha virt. eigenvalues -- 0.54850 0.58783 0.85003 0.93844 0.94411 Alpha virt. eigenvalues -- 0.97243 0.99883 1.00939 1.02346 1.03454 Alpha virt. eigenvalues -- 1.06433 1.09912 1.10324 1.11327 1.12036 Alpha virt. eigenvalues -- 1.19456 1.20283 1.28498 1.32228 1.34594 Alpha virt. eigenvalues -- 1.36502 1.37861 1.38666 1.44028 1.44030 Alpha virt. eigenvalues -- 1.44629 1.52826 1.62722 1.63643 1.66941 Alpha virt. eigenvalues -- 1.75466 1.76918 2.01756 2.05089 2.24759 Alpha virt. eigenvalues -- 2.52875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.447862 0.382174 0.394714 0.246963 -0.046047 -0.039094 2 H 0.382174 0.494434 -0.021360 -0.046047 0.003395 -0.001184 3 H 0.394714 -0.021360 0.480653 -0.039094 -0.001184 -0.001680 4 C 0.246963 -0.046047 -0.039094 5.447862 0.382174 0.394714 5 H -0.046047 0.003395 -0.001184 0.382174 0.494434 -0.021360 6 H -0.039094 -0.001184 -0.001680 0.394714 -0.021360 0.480653 7 C -0.089054 -0.000425 0.003850 0.271423 -0.047962 -0.045519 8 H -0.003955 0.000596 0.000028 -0.031168 0.001158 0.001492 9 C 0.271423 -0.047962 -0.045519 -0.089054 -0.000425 0.003850 10 H -0.031168 0.001158 0.001492 -0.003955 0.000596 0.000028 11 C -0.082277 -0.001212 -0.000418 0.002651 0.000196 -0.000049 12 H -0.001381 0.000271 0.001521 0.000017 0.000008 0.000000 13 H 0.002596 -0.000061 0.000067 -0.000076 -0.000003 0.000000 14 C 0.002651 0.000196 -0.000049 -0.082277 -0.001212 -0.000418 15 H 0.000017 0.000008 0.000000 -0.001381 0.000271 0.001521 16 H -0.000076 -0.000003 0.000000 0.002596 -0.000061 0.000067 7 8 9 10 11 12 1 C -0.089054 -0.003955 0.271423 -0.031168 -0.082277 -0.001381 2 H -0.000425 0.000596 -0.047962 0.001158 -0.001212 0.000271 3 H 0.003850 0.000028 -0.045519 0.001492 -0.000418 0.001521 4 C 0.271423 -0.031168 -0.089054 -0.003955 0.002651 0.000017 5 H -0.047962 0.001158 -0.000425 0.000596 0.000196 0.000008 6 H -0.045519 0.001492 0.003850 0.000028 -0.000049 0.000000 7 C 5.310822 0.397435 -0.005609 0.000052 0.000171 -0.000003 8 H 0.397435 0.441025 0.000052 0.002286 0.000108 0.000000 9 C -0.005609 0.000052 5.310822 0.397435 0.541371 -0.054292 10 H 0.000052 0.002286 0.397435 0.441025 -0.038142 0.001924 11 C 0.000171 0.000108 0.541371 -0.038142 5.206050 0.400285 12 H -0.000003 0.000000 -0.054292 0.001924 0.400285 0.462818 13 H 0.000002 -0.000003 -0.051928 -0.001078 0.394706 -0.018839 14 C 0.541371 -0.038142 0.000171 0.000108 -0.000001 0.000000 15 H -0.054292 0.001924 -0.000003 0.000000 0.000000 0.000000 16 H -0.051928 -0.001078 0.000002 -0.000003 0.000000 0.000000 13 14 15 16 1 C 0.002596 0.002651 0.000017 -0.000076 2 H -0.000061 0.000196 0.000008 -0.000003 3 H 0.000067 -0.000049 0.000000 0.000000 4 C -0.000076 -0.082277 -0.001381 0.002596 5 H -0.000003 -0.001212 0.000271 -0.000061 6 H 0.000000 -0.000418 0.001521 0.000067 7 C 0.000002 0.541371 -0.054292 -0.051928 8 H -0.000003 -0.038142 0.001924 -0.001078 9 C -0.051928 0.000171 -0.000003 0.000002 10 H -0.001078 0.000108 0.000000 -0.000003 11 C 0.394706 -0.000001 0.000000 0.000000 12 H -0.018839 0.000000 0.000000 0.000000 13 H 0.464413 0.000000 0.000000 0.000000 14 C 0.000000 5.206050 0.400285 0.394706 15 H 0.000000 0.400285 0.462818 -0.018839 16 H 0.000000 0.394706 -0.018839 0.464413 Mulliken atomic charges: 1 1 C -0.455347 2 H 0.236024 3 H 0.226979 4 C -0.455347 5 H 0.236024 6 H 0.226979 7 C -0.230333 8 H 0.228242 9 C -0.230333 10 H 0.228242 11 C -0.423438 12 H 0.207670 13 H 0.210204 14 C -0.423438 15 H 0.207670 16 H 0.210204 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007656 4 C 0.007656 7 C -0.002091 9 C -0.002091 11 C -0.005565 14 C -0.005565 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 841.1664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2567 Z= 0.0000 Tot= 0.2567 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5672 YY= -36.5016 ZZ= -42.0441 XY= 0.0000 XZ= 0.0998 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4705 YY= 2.5360 ZZ= -3.0065 XY= 0.0000 XZ= 0.0998 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.0135 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.4028 XXZ= 0.0000 XZZ= 0.0000 YZZ= 1.8339 YYZ= 0.0000 XYZ= -3.8854 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -886.6958 YYYY= -156.0354 ZZZZ= -69.1754 XXXY= 0.0000 XXXZ= 3.0503 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.2159 ZZZY= 0.0000 XXYY= -167.2946 XXZZ= -188.5617 YYZZ= -40.6789 XXYZ= 0.0000 YYXZ= 5.0572 ZZXY= 0.0000 N-N= 2.151012857654D+02 E-N=-9.682573667356D+02 KE= 2.311354236950D+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 -0.022749916 -0.015398225 -0.011139558 2 1 0.000201850 0.010240291 0.003867322 3 1 0.009587035 0.000355100 -0.002694439 4 6 -0.018507063 0.019711481 -0.012153292 5 1 0.001775598 -0.010447023 -0.002750886 6 1 0.002489095 -0.001617594 0.009512377 7 6 -0.008312196 -0.013601521 0.060083128 8 1 0.000662741 -0.000129404 -0.000077771 9 6 0.048970824 0.009350851 -0.037128099 10 1 0.000288424 0.000029891 0.000614773 11 6 -0.034416068 -0.006369616 0.041818639 12 1 0.002307000 -0.000077155 -0.004797819 13 1 0.003546782 0.000857639 -0.004430168 14 6 0.019164007 0.007964281 -0.050429634 15 1 -0.002899187 0.000138944 0.004463472 16 1 -0.002108928 -0.001007939 0.005241953 ------------------------------------------------------------------- Cartesian Forces: Max 0.060083128 RMS 0.018254653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042989250 RMS 0.009867330 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. 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 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.10546409D-02 EMin= 2.36824019D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.765 Iteration 1 RMS(Cart)= 0.11700872 RMS(Int)= 0.00267609 Iteration 2 RMS(Cart)= 0.00493789 RMS(Int)= 0.00041373 Iteration 3 RMS(Cart)= 0.00000565 RMS(Int)= 0.00041373 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01087 0.00000 0.02114 0.02114 2.04314 R2 2.02201 0.00928 0.00000 0.01805 0.01805 2.04006 R3 2.91018 0.01267 0.00000 0.03164 0.03164 2.94181 R4 2.91018 -0.00657 0.00000 -0.01641 -0.01641 2.89377 R5 2.02201 0.01087 0.00000 0.02114 0.02114 2.04314 R6 2.02201 0.00928 0.00000 0.01805 0.01805 2.04006 R7 2.91018 -0.00657 0.00000 -0.01641 -0.01641 2.89377 R8 2.02201 -0.00030 0.00000 -0.00059 -0.00059 2.02142 R9 2.56096 -0.04299 0.00000 -0.05868 -0.05868 2.50228 R10 2.02201 -0.00030 0.00000 -0.00059 -0.00059 2.02142 R11 2.56096 -0.04299 0.00000 -0.05868 -0.05868 2.50228 R12 2.02201 0.00211 0.00000 0.00411 0.00411 2.02612 R13 2.02201 0.00215 0.00000 0.00417 0.00417 2.02618 R14 2.02201 0.00211 0.00000 0.00411 0.00411 2.02612 R15 2.02201 0.00215 0.00000 0.00417 0.00417 2.02618 A1 1.91063 0.00192 0.00000 -0.01715 -0.01753 1.89311 A2 1.91063 -0.00695 0.00000 -0.01289 -0.01422 1.89641 A3 1.91063 -0.00314 0.00000 0.00940 0.00845 1.91908 A4 1.91063 -0.00345 0.00000 -0.00932 -0.00854 1.90209 A5 1.91063 -0.01074 0.00000 -0.04804 -0.04792 1.86271 A6 1.91063 0.02235 0.00000 0.07799 0.07760 1.98823 A7 1.91063 -0.00695 0.00000 -0.01289 -0.01422 1.89641 A8 1.91063 -0.00345 0.00000 -0.00932 -0.00854 1.90209 A9 1.91063 0.02235 0.00000 0.07799 0.07760 1.98823 A10 1.91063 0.00192 0.00000 -0.01715 -0.01753 1.89311 A11 1.91063 -0.00314 0.00000 0.00940 0.00845 1.91908 A12 1.91063 -0.01074 0.00000 -0.04804 -0.04792 1.86271 A13 2.09440 -0.00716 0.00000 -0.02337 -0.02337 2.07102 A14 2.09440 0.01310 0.00000 0.04156 0.04156 2.13596 A15 2.09440 -0.00594 0.00000 -0.01820 -0.01820 2.07619 A16 2.09440 -0.00716 0.00000 -0.02337 -0.02337 2.07102 A17 2.09440 0.01310 0.00000 0.04156 0.04156 2.13596 A18 2.09440 -0.00594 0.00000 -0.01820 -0.01820 2.07619 A19 2.09440 0.00299 0.00000 0.01261 0.01261 2.10700 A20 2.09440 0.00388 0.00000 0.01640 0.01640 2.11079 A21 2.09440 -0.00687 0.00000 -0.02901 -0.02901 2.06538 A22 2.09440 0.00299 0.00000 0.01261 0.01261 2.10700 A23 2.09440 0.00388 0.00000 0.01640 0.01640 2.11079 A24 2.09440 -0.00687 0.00000 -0.02901 -0.02901 2.06538 D1 3.14159 0.00438 0.00000 -0.00876 -0.00875 3.13285 D2 -1.04720 0.00037 0.00000 -0.04336 -0.04341 -1.09060 D3 1.04720 -0.00121 0.00000 -0.06014 -0.06009 0.98710 D4 -1.04720 0.00037 0.00000 -0.04336 -0.04341 -1.09060 D5 1.04720 -0.00365 0.00000 -0.07797 -0.07807 0.96913 D6 -3.14159 -0.00523 0.00000 -0.09474 -0.09475 3.04684 D7 1.04720 -0.00121 0.00000 -0.06014 -0.06009 0.98710 D8 3.14159 -0.00523 0.00000 -0.09475 -0.09475 3.04684 D9 -1.04720 -0.00680 0.00000 -0.11152 -0.11144 -1.15864 D10 -1.57080 -0.00289 0.00000 -0.01852 -0.01886 -1.58966 D11 1.57080 -0.00265 0.00000 -0.01282 -0.01317 1.55763 D12 2.61799 0.00324 0.00000 0.02614 0.02563 2.64363 D13 -0.52360 0.00349 0.00000 0.03184 0.03133 -0.49227 D14 0.52360 0.00036 0.00000 0.01921 0.02006 0.54366 D15 -2.61799 0.00061 0.00000 0.02491 0.02576 -2.59224 D16 0.52360 0.00036 0.00000 0.01921 0.02006 0.54366 D17 -2.61799 0.00061 0.00000 0.02491 0.02576 -2.59224 D18 -1.57080 -0.00289 0.00000 -0.01852 -0.01886 -1.58966 D19 1.57080 -0.00265 0.00000 -0.01282 -0.01317 1.55763 D20 2.61799 0.00324 0.00000 0.02614 0.02563 2.64363 D21 -0.52360 0.00349 0.00000 0.03184 0.03133 -0.49227 D22 0.00000 0.00021 0.00000 0.00240 0.00240 0.00240 D23 -3.14159 0.00011 0.00000 0.00085 0.00084 -3.14075 D24 -3.14159 0.00045 0.00000 0.00810 0.00811 -3.13348 D25 0.00000 0.00036 0.00000 0.00655 0.00655 0.00655 D26 0.00000 0.00021 0.00000 0.00241 0.00240 0.00240 D27 -3.14159 0.00011 0.00000 0.00085 0.00084 -3.14075 D28 3.14159 0.00045 0.00000 0.00811 0.00811 -3.13348 D29 0.00000 0.00036 0.00000 0.00655 0.00655 0.00655 Item Value Threshold Converged? Maximum Force 0.042989 0.000450 NO RMS Force 0.009867 0.000300 NO Maximum Displacement 0.335944 0.001800 NO RMS Displacement 0.113994 0.001200 NO Predicted change in Energy=-1.090261D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.129715 0.574465 1.274410 2 1 0 -1.182012 1.618315 1.551184 3 1 0 -0.090766 0.285266 1.225622 4 6 0 -1.838863 -0.268519 2.374378 5 1 0 -1.794336 -1.311557 2.093217 6 1 0 -1.311062 -0.143115 3.307722 7 6 0 -3.291631 0.142009 2.631022 8 1 0 -3.864860 0.535419 1.818085 9 6 0 -1.708700 0.376345 -0.129320 10 1 0 -2.749883 0.151714 -0.227847 11 6 0 -0.966199 0.466912 -1.221959 12 1 0 0.081798 0.683394 -1.155663 13 1 0 -1.396002 0.324595 -2.193889 14 6 0 -3.859427 0.033178 3.822297 15 1 0 -3.308851 -0.350425 4.658521 16 1 0 -4.879080 0.327027 3.975893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081185 0.000000 3 H 1.079552 1.753234 0.000000 4 C 1.556741 2.160844 2.163831 0.000000 5 H 2.160844 3.041857 2.490927 1.081185 0.000000 6 H 2.163831 2.490927 2.451075 1.079552 1.753234 7 C 2.588686 2.792136 3.498744 1.531318 2.154990 8 H 2.788929 2.905439 3.828495 2.249542 2.788206 9 C 1.531318 2.154990 2.112315 2.588686 2.792135 10 H 2.249542 2.788206 3.033367 2.788929 2.905439 11 C 2.504030 3.010421 2.605769 3.773068 3.852163 12 H 2.717514 3.130226 2.420496 4.129923 4.249109 13 H 3.487470 3.968007 3.660361 4.627847 4.605968 14 C 3.773068 3.852163 4.583566 2.504030 3.010420 15 H 4.129923 4.249109 4.748155 2.717514 3.130226 16 H 4.627848 4.605969 5.522109 3.487470 3.968007 6 7 8 9 10 6 H 0.000000 7 C 2.112315 0.000000 8 H 3.033367 1.069687 0.000000 9 C 3.498744 3.190623 2.909762 0.000000 10 H 3.828495 2.909762 2.361406 1.069687 0.000000 11 C 4.583566 4.512058 4.201047 1.324149 2.066190 12 H 4.748155 5.100206 4.943802 2.086514 3.026871 13 H 5.522109 5.187149 4.715468 2.088757 2.393367 14 C 2.605769 1.324149 2.066190 4.512058 4.201047 15 H 2.420496 2.086514 3.026871 5.100206 4.943802 16 H 3.660361 2.088757 2.393367 5.187149 4.715468 11 12 13 14 15 11 C 0.000000 12 H 1.072174 0.000000 13 H 1.072209 1.841343 0.000000 14 C 5.831245 6.382485 6.507525 0.000000 15 H 6.382485 6.809553 7.146340 1.072174 0.000000 16 H 6.507525 7.146340 7.085058 1.072209 1.841343 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690991 0.726588 -0.358319 2 1 0 0.526468 0.722109 -1.426904 3 1 0 1.221628 1.629912 -0.097815 4 6 0 -0.690991 0.726588 0.358319 5 1 0 -0.526468 0.722109 1.426904 6 1 0 -1.221628 1.629912 0.097815 7 6 0 -1.594900 -0.444836 -0.036201 8 1 0 -1.140897 -1.375640 -0.303998 9 6 0 1.594900 -0.444836 0.036201 10 1 0 1.140897 -1.375640 0.303997 11 6 0 2.914933 -0.344109 0.063415 12 1 0 3.399337 0.577562 -0.192381 13 1 0 3.525926 -1.179805 0.342575 14 6 0 -2.914933 -0.344108 -0.063415 15 1 0 -3.399337 0.577563 0.192381 16 1 0 -3.525926 -1.179805 -0.342575 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0953531 1.4916586 1.3848800 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.4388381957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.685920640 A.U. after 11 cycles Convg = 0.2466D-08 -V/T = 2.0021 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 -0.010316126 -0.006285694 -0.003950026 2 1 -0.000362506 0.003126965 0.000301113 3 1 0.003854412 0.001466837 0.003542173 4 6 -0.007566512 0.008155248 -0.006146142 5 1 -0.000418748 -0.003045291 -0.000742197 6 1 0.004720436 -0.002363292 0.001299012 7 6 0.004749837 -0.003673859 0.012238155 8 1 -0.000152795 0.000153294 -0.005069287 9 6 0.013364799 0.001780069 -0.002011001 10 1 -0.004405947 0.000323271 0.002495513 11 6 -0.009974468 -0.002119070 0.010902896 12 1 0.001874874 -0.000103875 -0.003460365 13 1 0.002429614 0.000811813 -0.001743507 14 6 0.004563581 0.002684776 -0.013957772 15 1 -0.001977042 0.000114518 0.003402681 16 1 -0.000383407 -0.001025712 0.002898754 ------------------------------------------------------------------- Cartesian Forces: Max 0.013957772 RMS 0.005246511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007978519 RMS 0.003074008 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= -8.27D-03 DEPred=-1.09D-02 R= 7.59D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9983D-01 Trust test= 7.59D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00266 0.01218 0.01220 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03856 Eigenvalues --- 0.04098 0.05301 0.05385 0.09385 0.09487 Eigenvalues --- 0.12880 0.13226 0.14797 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16077 0.20594 0.22000 Eigenvalues --- 0.22041 0.25968 0.27932 0.28519 0.32371 Eigenvalues --- 0.36254 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38295 Eigenvalues --- 0.53930 0.540121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.09330439D-03 EMin= 2.35463151D-03 Quartic linear search produced a step of 0.10430. Iteration 1 RMS(Cart)= 0.06479851 RMS(Int)= 0.00193085 Iteration 2 RMS(Cart)= 0.00228525 RMS(Int)= 0.00007599 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00007595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04314 0.00311 0.00220 0.01008 0.01228 2.05543 R2 2.04006 0.00316 0.00188 0.01005 0.01193 2.05199 R3 2.94181 -0.00645 0.00330 -0.02266 -0.01936 2.92245 R4 2.89377 -0.00700 -0.00171 -0.02720 -0.02891 2.86486 R5 2.04314 0.00311 0.00220 0.01008 0.01228 2.05543 R6 2.04006 0.00316 0.00188 0.01005 0.01193 2.05199 R7 2.89377 -0.00700 -0.00171 -0.02720 -0.02891 2.86486 R8 2.02142 0.00399 -0.00006 0.01152 0.01146 2.03287 R9 2.50228 -0.00798 -0.00612 -0.01894 -0.02506 2.47722 R10 2.02142 0.00399 -0.00006 0.01152 0.01146 2.03287 R11 2.50228 -0.00798 -0.00612 -0.01894 -0.02506 2.47722 R12 2.02612 0.00160 0.00043 0.00483 0.00526 2.03137 R13 2.02618 0.00050 0.00044 0.00165 0.00209 2.02827 R14 2.02612 0.00160 0.00043 0.00483 0.00526 2.03137 R15 2.02618 0.00050 0.00044 0.00165 0.00209 2.02827 A1 1.89311 -0.00141 -0.00183 -0.01314 -0.01504 1.87807 A2 1.89641 0.00207 -0.00148 0.00217 0.00048 1.89690 A3 1.91908 0.00049 0.00088 -0.00509 -0.00434 1.91474 A4 1.90209 -0.00057 -0.00089 -0.00469 -0.00552 1.89657 A5 1.86271 0.00421 -0.00500 0.03824 0.03327 1.89599 A6 1.98823 -0.00473 0.00809 -0.01733 -0.00929 1.97894 A7 1.89641 0.00207 -0.00148 0.00217 0.00048 1.89690 A8 1.90209 -0.00057 -0.00089 -0.00469 -0.00552 1.89657 A9 1.98823 -0.00473 0.00809 -0.01733 -0.00929 1.97894 A10 1.89311 -0.00141 -0.00183 -0.01314 -0.01504 1.87807 A11 1.91908 0.00049 0.00088 -0.00509 -0.00434 1.91474 A12 1.86271 0.00421 -0.00500 0.03824 0.03327 1.89599 A13 2.07102 -0.00569 -0.00244 -0.03411 -0.03659 2.03443 A14 2.13596 0.00545 0.00433 0.02862 0.03291 2.16887 A15 2.07619 0.00025 -0.00190 0.00558 0.00363 2.07982 A16 2.07102 -0.00569 -0.00244 -0.03411 -0.03659 2.03443 A17 2.13596 0.00545 0.00433 0.02862 0.03291 2.16887 A18 2.07619 0.00025 -0.00190 0.00558 0.00363 2.07982 A19 2.10700 0.00280 0.00132 0.01923 0.02054 2.12754 A20 2.11079 0.00167 0.00171 0.01196 0.01366 2.12446 A21 2.06538 -0.00447 -0.00303 -0.03118 -0.03420 2.03118 A22 2.10700 0.00280 0.00132 0.01923 0.02054 2.12754 A23 2.11079 0.00167 0.00171 0.01196 0.01366 2.12446 A24 2.06538 -0.00447 -0.00303 -0.03118 -0.03420 2.03118 D1 3.13285 -0.00049 -0.00091 -0.06148 -0.06240 3.07044 D2 -1.09060 -0.00132 -0.00453 -0.07866 -0.08318 -1.17378 D3 0.98710 0.00060 -0.00627 -0.04456 -0.05084 0.93626 D4 -1.09060 -0.00132 -0.00453 -0.07866 -0.08318 -1.17378 D5 0.96913 -0.00216 -0.00814 -0.09583 -0.10395 0.86518 D6 3.04684 -0.00024 -0.00988 -0.06174 -0.07162 2.97522 D7 0.98710 0.00060 -0.00627 -0.04456 -0.05084 0.93626 D8 3.04684 -0.00024 -0.00988 -0.06174 -0.07162 2.97522 D9 -1.15864 0.00168 -0.01162 -0.02765 -0.03929 -1.19792 D10 -1.58966 0.00117 -0.00197 0.11851 0.11641 -1.47325 D11 1.55763 0.00087 -0.00137 0.09982 0.09847 1.65610 D12 2.64363 0.00021 0.00267 0.11518 0.11774 2.76136 D13 -0.49227 -0.00008 0.00327 0.09649 0.09979 -0.39248 D14 0.54366 0.00088 0.00209 0.10522 0.10733 0.65099 D15 -2.59224 0.00059 0.00269 0.08653 0.08939 -2.50285 D16 0.54366 0.00088 0.00209 0.10522 0.10733 0.65099 D17 -2.59224 0.00059 0.00269 0.08653 0.08939 -2.50285 D18 -1.58966 0.00117 -0.00197 0.11851 0.11641 -1.47325 D19 1.55763 0.00087 -0.00137 0.09982 0.09847 1.65610 D20 2.64363 0.00021 0.00267 0.11518 0.11774 2.76136 D21 -0.49227 -0.00008 0.00327 0.09649 0.09979 -0.39248 D22 0.00240 0.00039 0.00025 0.01836 0.01873 0.02113 D23 -3.14075 0.00049 0.00009 0.02201 0.02221 -3.11854 D24 -3.13348 0.00011 0.00085 -0.00026 0.00047 -3.13301 D25 0.00655 0.00022 0.00068 0.00339 0.00396 0.01051 D26 0.00240 0.00039 0.00025 0.01836 0.01873 0.02113 D27 -3.14075 0.00049 0.00009 0.02201 0.02221 -3.11854 D28 -3.13348 0.00011 0.00085 -0.00026 0.00047 -3.13301 D29 0.00655 0.00022 0.00068 0.00339 0.00396 0.01051 Item Value Threshold Converged? Maximum Force 0.007979 0.000450 NO RMS Force 0.003074 0.000300 NO Maximum Displacement 0.188471 0.001800 NO RMS Displacement 0.065081 0.001200 NO Predicted change in Energy=-2.313944D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.144347 0.597789 1.290977 2 1 0 -1.245947 1.638939 1.588877 3 1 0 -0.084494 0.361917 1.277660 4 6 0 -1.835840 -0.290630 2.351258 5 1 0 -1.797801 -1.325135 2.017472 6 1 0 -1.275763 -0.224112 3.279154 7 6 0 -3.273438 0.106079 2.623740 8 1 0 -3.850182 0.435684 1.777593 9 6 0 -1.700062 0.409471 -0.106890 10 1 0 -2.761186 0.251095 -0.185449 11 6 0 -0.976381 0.441908 -1.199437 12 1 0 0.088033 0.589486 -1.171565 13 1 0 -1.416178 0.324040 -2.171388 14 6 0 -3.841502 0.057373 3.804145 15 1 0 -3.304446 -0.257631 4.680431 16 1 0 -4.870057 0.328749 3.947096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087686 0.000000 3 H 1.085865 1.754029 0.000000 4 C 1.546495 2.156950 2.155375 0.000000 5 H 2.156950 3.045319 2.515728 1.087686 0.000000 6 H 2.155375 2.515728 2.401777 1.085865 1.754029 7 C 2.559505 2.744325 3.470843 1.516019 2.143231 8 H 2.754018 2.874974 3.799445 2.216799 2.714829 9 C 1.516019 2.143231 2.128215 2.559505 2.744325 10 H 2.216799 2.714829 3.052483 2.754018 2.874974 11 C 2.500934 3.046349 2.633983 3.725951 3.761073 12 H 2.753714 3.240509 2.465817 4.109279 4.170383 13 H 3.483791 3.987172 3.697398 4.583477 4.517960 14 C 3.725951 3.761073 4.537729 2.500934 3.046349 15 H 4.109279 4.170384 4.725546 2.753714 3.240508 16 H 4.583477 4.517960 5.479836 3.483791 3.987172 6 7 8 9 10 6 H 0.000000 7 C 2.128215 0.000000 8 H 3.052483 1.075750 0.000000 9 C 3.470843 3.166054 2.859192 0.000000 10 H 3.799445 2.859192 2.252447 1.075750 0.000000 11 C 4.537729 4.472799 4.137810 1.310887 2.061580 12 H 4.725546 5.092889 4.922471 2.088833 3.033972 13 H 5.479836 5.146861 4.640182 2.085676 2.399651 14 C 2.633983 1.310887 2.061580 4.472799 4.137810 15 H 2.465817 2.088833 3.033972 5.092889 4.922471 16 H 3.697398 2.085676 2.399651 5.146861 4.640182 11 12 13 14 15 11 C 0.000000 12 H 1.074957 0.000000 13 H 1.073315 1.825585 0.000000 14 C 5.778635 6.362553 6.454480 0.000000 15 H 6.362553 6.817065 7.131012 1.074957 0.000000 16 H 6.454480 7.131012 7.026034 1.073315 1.825585 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671098 0.717017 0.384109 2 1 0 -0.462001 0.680370 1.450878 3 1 0 -1.186950 1.651002 0.182438 4 6 0 0.671097 0.717017 -0.384109 5 1 0 0.462001 0.680370 -1.450878 6 1 0 1.186950 1.651002 -0.182438 7 6 0 1.583026 -0.432245 -0.002145 8 1 0 1.108549 -1.376572 0.198745 9 6 0 -1.583026 -0.432245 0.002145 10 1 0 -1.108549 -1.376572 -0.198745 11 6 0 -2.888173 -0.342523 -0.081317 12 1 0 -3.406990 0.580819 0.102537 13 1 0 -3.496945 -1.189114 -0.335648 14 6 0 2.888173 -0.342523 0.081317 15 1 0 3.406990 0.580819 -0.102537 16 1 0 3.496945 -1.189113 0.335649 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1056969 1.5163822 1.4102878 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6461372528 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688328028 A.U. after 12 cycles Convg = 0.8940D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000785645 0.000423878 -0.000809078 2 1 -0.000480424 -0.000766630 -0.000284252 3 1 -0.000491660 0.001699727 0.000303226 4 6 -0.000357657 -0.000468644 0.001050715 5 1 -0.000363018 0.000854806 -0.000191946 6 1 -0.000257641 -0.001621391 -0.000726266 7 6 0.004052990 -0.000136622 -0.006783025 8 1 -0.000051178 -0.001028426 -0.000213098 9 6 -0.003695437 0.000099258 0.006984895 10 1 -0.000045047 0.001038504 0.000158772 11 6 0.003877931 -0.000667624 -0.005907743 12 1 -0.000072379 0.000058956 -0.000368605 13 1 0.000368663 -0.000303922 -0.000222260 14 6 -0.002956917 0.000571294 0.006427728 15 1 -0.000358767 -0.000013850 0.000125189 16 1 0.000044899 0.000260684 0.000455749 ------------------------------------------------------------------- Cartesian Forces: Max 0.006984895 RMS 0.002235526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007698018 RMS 0.001409700 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.41D-03 DEPred=-2.31D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 4.43D-01 DXNew= 8.4853D-01 1.3280D+00 Trust test= 1.04D+00 RLast= 4.43D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.00237 0.00258 0.01243 0.01262 Eigenvalues --- 0.02680 0.02681 0.02681 0.02711 0.03883 Eigenvalues --- 0.04128 0.05314 0.05326 0.09299 0.09492 Eigenvalues --- 0.12841 0.13354 0.14549 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16111 0.20413 0.21997 Eigenvalues --- 0.22000 0.25939 0.27729 0.28519 0.33805 Eigenvalues --- 0.37072 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37281 0.38900 Eigenvalues --- 0.53930 0.625871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.80869623D-03 EMin= 1.83368890D-03 Quartic linear search produced a step of 0.21203. Iteration 1 RMS(Cart)= 0.10986613 RMS(Int)= 0.00378319 Iteration 2 RMS(Cart)= 0.00604039 RMS(Int)= 0.00001367 Iteration 3 RMS(Cart)= 0.00001167 RMS(Int)= 0.00001069 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05543 -0.00077 0.00260 -0.00273 -0.00012 2.05531 R2 2.05199 -0.00085 0.00253 -0.00287 -0.00034 2.05165 R3 2.92245 0.00112 -0.00411 0.00266 -0.00145 2.92101 R4 2.86486 -0.00078 -0.00613 -0.00296 -0.00909 2.85577 R5 2.05543 -0.00077 0.00260 -0.00273 -0.00012 2.05531 R6 2.05199 -0.00085 0.00253 -0.00287 -0.00034 2.05165 R7 2.86486 -0.00078 -0.00613 -0.00296 -0.00909 2.85577 R8 2.03287 -0.00012 0.00243 -0.00007 0.00236 2.03523 R9 2.47722 0.00770 -0.00531 0.01704 0.01172 2.48894 R10 2.03287 -0.00012 0.00243 -0.00007 0.00236 2.03523 R11 2.47722 0.00770 -0.00531 0.01704 0.01172 2.48894 R12 2.03137 -0.00007 0.00112 -0.00025 0.00087 2.03224 R13 2.02827 0.00008 0.00044 0.00013 0.00057 2.02884 R14 2.03137 -0.00007 0.00112 -0.00025 0.00087 2.03224 R15 2.02827 0.00008 0.00044 0.00013 0.00057 2.02884 A1 1.87807 -0.00044 -0.00319 -0.00541 -0.00861 1.86946 A2 1.89690 0.00041 0.00010 0.00313 0.00321 1.90010 A3 1.91474 0.00017 -0.00092 0.00010 -0.00083 1.91391 A4 1.89657 0.00042 -0.00117 0.00355 0.00239 1.89896 A5 1.89599 0.00037 0.00706 0.00480 0.01187 1.90786 A6 1.97894 -0.00091 -0.00197 -0.00620 -0.00817 1.97077 A7 1.89690 0.00041 0.00010 0.00313 0.00321 1.90010 A8 1.89657 0.00042 -0.00117 0.00355 0.00239 1.89896 A9 1.97894 -0.00091 -0.00197 -0.00620 -0.00817 1.97077 A10 1.87807 -0.00044 -0.00319 -0.00541 -0.00861 1.86946 A11 1.91474 0.00017 -0.00092 0.00010 -0.00083 1.91391 A12 1.89599 0.00037 0.00706 0.00480 0.01187 1.90786 A13 2.03443 -0.00053 -0.00776 -0.00289 -0.01068 2.02375 A14 2.16887 0.00060 0.00698 0.00221 0.00916 2.17803 A15 2.07982 -0.00007 0.00077 0.00083 0.00158 2.08140 A16 2.03443 -0.00053 -0.00776 -0.00289 -0.01068 2.02375 A17 2.16887 0.00060 0.00698 0.00221 0.00916 2.17803 A18 2.07982 -0.00007 0.00077 0.00083 0.00158 2.08140 A19 2.12754 0.00022 0.00435 0.00150 0.00585 2.13339 A20 2.12446 0.00029 0.00290 0.00171 0.00460 2.12906 A21 2.03118 -0.00051 -0.00725 -0.00320 -0.01046 2.02072 A22 2.12754 0.00022 0.00435 0.00150 0.00585 2.13339 A23 2.12446 0.00029 0.00290 0.00171 0.00460 2.12906 A24 2.03118 -0.00051 -0.00725 -0.00320 -0.01046 2.02072 D1 3.07044 -0.00030 -0.01323 -0.08861 -0.10185 2.96860 D2 -1.17378 -0.00036 -0.01764 -0.09138 -0.10902 -1.28279 D3 0.93626 -0.00019 -0.01078 -0.08683 -0.09761 0.83865 D4 -1.17378 -0.00036 -0.01764 -0.09138 -0.10902 -1.28279 D5 0.86518 -0.00043 -0.02204 -0.09415 -0.11618 0.74900 D6 2.97522 -0.00026 -0.01519 -0.08960 -0.10478 2.87044 D7 0.93626 -0.00019 -0.01078 -0.08683 -0.09761 0.83865 D8 2.97522 -0.00026 -0.01519 -0.08960 -0.10478 2.87044 D9 -1.19792 -0.00009 -0.00833 -0.08505 -0.09338 -1.29131 D10 -1.47325 0.00047 0.02468 0.14616 0.17083 -1.30242 D11 1.65610 0.00065 0.02088 0.16050 0.18137 1.83747 D12 2.76136 0.00069 0.02496 0.14985 0.17480 2.93617 D13 -0.39248 0.00087 0.02116 0.16418 0.18534 -0.20713 D14 0.65099 0.00050 0.02276 0.14600 0.16876 0.81976 D15 -2.50285 0.00067 0.01895 0.16033 0.17930 -2.32354 D16 0.65099 0.00050 0.02276 0.14600 0.16876 0.81976 D17 -2.50285 0.00067 0.01895 0.16033 0.17930 -2.32354 D18 -1.47325 0.00047 0.02468 0.14616 0.17083 -1.30242 D19 1.65610 0.00065 0.02088 0.16050 0.18137 1.83747 D20 2.76136 0.00069 0.02496 0.14985 0.17480 2.93617 D21 -0.39248 0.00087 0.02116 0.16418 0.18534 -0.20713 D22 0.02113 -0.00017 0.00397 -0.01011 -0.00614 0.01499 D23 -3.11854 -0.00038 0.00471 -0.01819 -0.01348 -3.13201 D24 -3.13301 0.00001 0.00010 0.00455 0.00465 -3.12836 D25 0.01051 -0.00020 0.00084 -0.00353 -0.00269 0.00782 D26 0.02113 -0.00017 0.00397 -0.01011 -0.00614 0.01499 D27 -3.11854 -0.00038 0.00471 -0.01819 -0.01348 -3.13201 D28 -3.13301 0.00001 0.00010 0.00455 0.00465 -3.12836 D29 0.01051 -0.00020 0.00084 -0.00353 -0.00269 0.00782 Item Value Threshold Converged? Maximum Force 0.007698 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.297975 0.001800 NO RMS Displacement 0.109892 0.001200 NO Predicted change in Energy=-1.350336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197348 0.645970 1.300283 2 1 0 -1.380348 1.665598 1.631631 3 1 0 -0.123023 0.490870 1.322308 4 6 0 -1.862232 -0.330510 2.297128 5 1 0 -1.833441 -1.334016 1.878716 6 1 0 -1.277548 -0.348850 3.211745 7 6 0 -3.289557 0.043347 2.623811 8 1 0 -3.917543 0.285642 1.783067 9 6 0 -1.698264 0.473699 -0.115046 10 1 0 -2.766902 0.408777 -0.232182 11 6 0 -0.928352 0.402368 -1.181290 12 1 0 0.144185 0.449788 -1.118561 13 1 0 -1.333712 0.288100 -2.168853 14 6 0 -3.795662 0.087099 3.838995 15 1 0 -3.209161 -0.133764 4.712926 16 1 0 -4.820680 0.350906 4.018997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087622 0.000000 3 H 1.085687 1.748294 0.000000 4 C 1.545730 2.158598 2.156336 0.000000 5 H 2.158598 3.043686 2.562290 1.087622 0.000000 6 H 2.156336 2.562290 2.368128 1.085687 1.748294 7 C 2.547983 2.694661 3.452698 1.511208 2.138357 8 H 2.786105 2.892156 3.827898 2.206401 2.641197 9 C 1.511208 2.138357 2.132526 2.547983 2.694661 10 H 2.206401 2.641197 3.068106 2.786105 2.892156 11 C 2.507968 3.116499 2.631424 3.675409 3.632885 12 H 2.772906 3.371343 2.455796 4.037512 4.009568 13 H 3.490211 4.042691 3.700688 4.539493 4.389056 14 C 3.675408 3.632885 4.470460 2.507968 3.116499 15 H 4.037512 4.009568 4.627170 2.772906 3.371343 16 H 4.539493 4.389056 5.418459 3.490211 4.042692 6 7 8 9 10 6 H 0.000000 7 C 2.132526 0.000000 8 H 3.068106 1.076997 0.000000 9 C 3.452698 3.196678 2.926329 0.000000 10 H 3.827898 2.926329 2.323869 1.076997 0.000000 11 C 4.470461 4.492546 4.211449 1.317091 2.069085 12 H 4.627170 5.095207 4.994400 2.098150 3.043317 13 H 5.418459 5.182168 4.721638 2.094152 2.412321 14 C 2.631424 1.317091 2.069085 4.492546 4.211449 15 H 2.455796 2.098150 3.043317 5.095206 4.994400 16 H 3.700688 2.094152 2.412321 5.182168 4.721638 11 12 13 14 15 11 C 0.000000 12 H 1.075416 0.000000 13 H 1.073618 1.820285 0.000000 14 C 5.790001 6.342815 6.495832 0.000000 15 H 6.342815 6.752163 7.145220 1.075416 0.000000 16 H 6.495832 7.145220 7.102984 1.073618 1.820285 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639853 0.671223 -0.433484 2 1 0 0.355957 0.582312 -1.479629 3 1 0 1.140424 1.627739 -0.318497 4 6 0 -0.639853 0.671223 0.433484 5 1 0 -0.355957 0.582312 1.479629 6 1 0 -1.140424 1.627739 0.318497 7 6 0 -1.596800 -0.440522 0.070129 8 1 0 -1.161074 -1.418725 -0.044694 9 6 0 1.596800 -0.440522 -0.070129 10 1 0 1.161074 -1.418725 0.044695 11 6 0 2.893019 -0.288421 0.107100 12 1 0 3.376042 0.668112 0.016257 13 1 0 3.533541 -1.113118 0.356626 14 6 0 -2.893019 -0.288421 -0.107100 15 1 0 -3.376042 0.668112 -0.016257 16 1 0 -3.533541 -1.113118 -0.356626 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4117146 1.5067669 1.4173463 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.6116360163 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689743220 A.U. after 12 cycles Convg = 0.8258D-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 0.003195387 0.002381418 -0.001250768 2 1 -0.000771246 -0.000924505 0.000243802 3 1 -0.000556196 0.000440415 -0.001055361 4 6 0.000174241 -0.002733698 0.003153192 5 1 -0.000036395 0.001008942 -0.000699774 6 1 -0.001245851 -0.000252021 0.000037961 7 6 -0.000822892 0.000407388 0.000183821 8 1 -0.000279922 -0.001242082 0.000695597 9 6 -0.000322798 -0.000287615 -0.000830657 10 1 0.000644898 0.001203925 -0.000489539 11 6 0.000345555 -0.001119073 0.000217108 12 1 -0.000581773 0.000475569 0.000947486 13 1 -0.000721046 -0.000102035 0.000417346 14 6 0.000534548 0.001027084 0.000279778 15 1 0.000436533 -0.000460392 -0.001029485 16 1 0.000006956 0.000176678 -0.000820506 ------------------------------------------------------------------- Cartesian Forces: Max 0.003195387 RMS 0.001063402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002997946 RMS 0.000700362 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 Update second derivatives using D2CorX and points 3 4 DE= -1.42D-03 DEPred=-1.35D-03 R= 1.05D+00 SS= 1.41D+00 RLast= 6.89D-01 DXNew= 1.4270D+00 2.0674D+00 Trust test= 1.05D+00 RLast= 6.89D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00237 0.00404 0.01250 0.01289 Eigenvalues --- 0.02681 0.02681 0.02688 0.02711 0.03909 Eigenvalues --- 0.04136 0.05311 0.05568 0.09239 0.09420 Eigenvalues --- 0.12804 0.13351 0.15508 0.16000 0.16000 Eigenvalues --- 0.16000 0.16021 0.16110 0.20509 0.21967 Eigenvalues --- 0.22000 0.25824 0.27615 0.28519 0.33871 Eigenvalues --- 0.36950 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37250 0.38966 Eigenvalues --- 0.53930 0.696881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.34610427D-03 EMin= 8.80803508D-04 Quartic linear search produced a step of 0.60315. Iteration 1 RMS(Cart)= 0.12052448 RMS(Int)= 0.02686869 Iteration 2 RMS(Cart)= 0.04038606 RMS(Int)= 0.00073244 Iteration 3 RMS(Cart)= 0.00116739 RMS(Int)= 0.00000921 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05531 -0.00066 -0.00007 0.00000 -0.00007 2.05523 R2 2.05165 -0.00063 -0.00020 -0.00022 -0.00042 2.05123 R3 2.92101 0.00300 -0.00087 0.01555 0.01468 2.93569 R4 2.85577 -0.00005 -0.00548 -0.00335 -0.00883 2.84694 R5 2.05531 -0.00066 -0.00007 0.00000 -0.00007 2.05523 R6 2.05165 -0.00063 -0.00020 -0.00022 -0.00042 2.05123 R7 2.85577 -0.00005 -0.00548 -0.00335 -0.00883 2.84694 R8 2.03523 -0.00066 0.00142 -0.00178 -0.00036 2.03487 R9 2.48894 -0.00180 0.00707 -0.00910 -0.00203 2.48691 R10 2.03523 -0.00066 0.00142 -0.00178 -0.00036 2.03487 R11 2.48894 -0.00180 0.00707 -0.00910 -0.00203 2.48691 R12 2.03224 -0.00050 0.00052 -0.00111 -0.00059 2.03165 R13 2.02884 -0.00010 0.00035 0.00015 0.00050 2.02934 R14 2.03224 -0.00050 0.00052 -0.00111 -0.00059 2.03165 R15 2.02884 -0.00010 0.00035 0.00015 0.00050 2.02934 A1 1.86946 0.00018 -0.00519 0.00331 -0.00187 1.86759 A2 1.90010 -0.00031 0.00193 -0.00589 -0.00397 1.89613 A3 1.91391 0.00026 -0.00050 -0.00068 -0.00120 1.91271 A4 1.89896 0.00077 0.00144 0.00806 0.00952 1.90848 A5 1.90786 -0.00040 0.00716 -0.00665 0.00051 1.90836 A6 1.97077 -0.00046 -0.00493 0.00202 -0.00291 1.96786 A7 1.90010 -0.00031 0.00193 -0.00589 -0.00397 1.89613 A8 1.89896 0.00077 0.00144 0.00806 0.00952 1.90848 A9 1.97077 -0.00046 -0.00493 0.00202 -0.00291 1.96786 A10 1.86946 0.00018 -0.00519 0.00331 -0.00187 1.86759 A11 1.91391 0.00026 -0.00050 -0.00068 -0.00120 1.91271 A12 1.90786 -0.00040 0.00716 -0.00665 0.00051 1.90836 A13 2.02375 0.00079 -0.00644 0.00136 -0.00509 2.01866 A14 2.17803 -0.00067 0.00552 0.00168 0.00719 2.18522 A15 2.08140 -0.00011 0.00095 -0.00304 -0.00210 2.07930 A16 2.02375 0.00079 -0.00644 0.00136 -0.00509 2.01866 A17 2.17803 -0.00067 0.00552 0.00168 0.00719 2.18522 A18 2.08140 -0.00011 0.00095 -0.00304 -0.00210 2.07930 A19 2.13339 -0.00083 0.00353 -0.00423 -0.00071 2.13268 A20 2.12906 -0.00042 0.00277 -0.00102 0.00174 2.13080 A21 2.02072 0.00125 -0.00631 0.00530 -0.00102 2.01971 A22 2.13339 -0.00083 0.00353 -0.00423 -0.00071 2.13268 A23 2.12906 -0.00042 0.00277 -0.00102 0.00174 2.13080 A24 2.02072 0.00125 -0.00631 0.00530 -0.00102 2.01971 D1 2.96860 -0.00028 -0.06143 0.05999 -0.00143 2.96717 D2 -1.28279 0.00019 -0.06575 0.06514 -0.00062 -1.28341 D3 0.83865 -0.00008 -0.05888 0.06370 0.00483 0.84348 D4 -1.28279 0.00019 -0.06575 0.06514 -0.00062 -1.28341 D5 0.74900 0.00065 -0.07008 0.07028 0.00020 0.74920 D6 2.87044 0.00039 -0.06320 0.06885 0.00564 2.87608 D7 0.83865 -0.00008 -0.05888 0.06370 0.00483 0.84348 D8 2.87044 0.00039 -0.06320 0.06885 0.00564 2.87608 D9 -1.29131 0.00012 -0.05632 0.06742 0.01109 -1.28021 D10 -1.30242 0.00079 0.10304 0.15891 0.26195 -1.04046 D11 1.83747 0.00072 0.10939 0.15336 0.26274 2.10021 D12 2.93617 0.00065 0.10543 0.15917 0.26460 -3.08241 D13 -0.20713 0.00059 0.11179 0.15362 0.26539 0.05826 D14 0.81976 0.00026 0.10179 0.15225 0.25406 1.07382 D15 -2.32354 0.00020 0.10815 0.14670 0.25485 -2.06870 D16 0.81976 0.00026 0.10179 0.15225 0.25406 1.07382 D17 -2.32354 0.00020 0.10815 0.14670 0.25485 -2.06870 D18 -1.30242 0.00079 0.10304 0.15891 0.26195 -1.04046 D19 1.83747 0.00072 0.10939 0.15336 0.26274 2.10021 D20 2.93617 0.00065 0.10543 0.15917 0.26460 -3.08241 D21 -0.20713 0.00059 0.11179 0.15362 0.26539 0.05826 D22 0.01499 -0.00031 -0.00370 -0.01197 -0.01568 -0.00069 D23 -3.13201 -0.00007 -0.00813 -0.00131 -0.00945 -3.14146 D24 -3.12836 -0.00038 0.00280 -0.01769 -0.01487 3.13995 D25 0.00782 -0.00013 -0.00162 -0.00702 -0.00863 -0.00082 D26 0.01499 -0.00031 -0.00370 -0.01197 -0.01568 -0.00069 D27 -3.13201 -0.00007 -0.00813 -0.00131 -0.00945 -3.14146 D28 -3.12836 -0.00038 0.00280 -0.01768 -0.01487 3.13995 D29 0.00782 -0.00013 -0.00162 -0.00702 -0.00863 -0.00082 Item Value Threshold Converged? Maximum Force 0.002998 0.000450 NO RMS Force 0.000700 0.000300 NO Maximum Displacement 0.644703 0.001800 NO RMS Displacement 0.157778 0.001200 NO Predicted change in Energy=-1.335758D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212023 0.692983 1.334091 2 1 0 -1.438180 1.678811 1.733884 3 1 0 -0.132041 0.584916 1.347910 4 6 0 -1.848313 -0.377445 2.262893 5 1 0 -1.777840 -1.346996 1.775203 6 1 0 -1.275143 -0.442205 3.182410 7 6 0 -3.288229 -0.081188 2.592316 8 1 0 -3.962020 -0.051388 1.752890 9 6 0 -1.704756 0.598774 -0.086467 10 1 0 -2.761952 0.749939 -0.224321 11 6 0 -0.950443 0.352522 -1.136360 12 1 0 0.110056 0.195478 -1.055577 13 1 0 -1.355585 0.296384 -2.129301 14 6 0 -3.760806 0.135611 3.801272 15 1 0 -3.132890 0.116140 4.673733 16 1 0 -4.799421 0.342685 3.979097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087583 0.000000 3 H 1.085463 1.746877 0.000000 4 C 1.553498 2.162463 2.170005 0.000000 5 H 2.162463 3.045091 2.573619 1.087583 0.000000 6 H 2.170005 2.573619 2.393126 1.085463 1.746877 7 C 2.548157 2.693915 3.457421 1.506534 2.133359 8 H 2.879577 3.060018 3.903540 2.198675 2.539634 9 C 1.506534 2.133359 2.128629 2.548157 2.693915 10 H 2.198675 2.539634 3.068481 2.879577 3.060018 11 C 2.507482 3.199255 2.625907 3.590814 3.471333 12 H 2.775953 3.518296 2.446839 3.895599 3.735866 13 H 3.488980 4.103916 3.697472 4.470816 4.257247 14 C 3.590814 3.471332 4.403271 2.507482 3.199255 15 H 3.895599 3.735865 4.503992 2.775953 3.518296 16 H 4.470816 4.257247 5.363418 3.488980 4.103916 6 7 8 9 10 6 H 0.000000 7 C 2.128629 0.000000 8 H 3.068481 1.076809 0.000000 9 C 3.457421 3.185218 2.983485 0.000000 10 H 3.903540 2.983485 2.447785 1.076809 0.000000 11 C 4.403271 4.422259 4.192911 1.316018 2.066717 12 H 4.503992 4.993196 4.952800 2.096513 3.040862 13 H 5.363418 5.115793 4.688908 2.094405 2.410919 14 C 2.625907 1.316018 2.066717 4.422259 4.192911 15 H 2.446839 2.096513 3.040862 4.993196 4.952800 16 H 3.697472 2.094405 2.410919 5.115793 4.688908 11 12 13 14 15 11 C 0.000000 12 H 1.075103 0.000000 13 H 1.073882 1.819661 0.000000 14 C 5.685543 6.210969 6.401768 0.000000 15 H 6.210969 6.583919 7.033674 1.075103 0.000000 16 H 6.401768 7.033674 7.012466 1.073882 1.819661 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608616 0.669929 -0.482624 2 1 0 0.243114 0.580168 -1.503010 3 1 0 1.123233 1.623068 -0.412446 4 6 0 -0.608616 0.669929 0.482624 5 1 0 -0.243114 0.580168 1.503011 6 1 0 -1.123233 1.623068 0.412446 7 6 0 -1.580699 -0.444357 0.194409 8 1 0 -1.188437 -1.442372 0.292458 9 6 0 1.580699 -0.444357 -0.194409 10 1 0 1.188437 -1.442372 -0.292457 11 6 0 2.838420 -0.281920 0.157239 12 1 0 3.281017 0.691551 0.268188 13 1 0 3.488615 -1.114330 0.351046 14 6 0 -2.838420 -0.281920 -0.157239 15 1 0 -3.281017 0.691551 -0.268189 16 1 0 -3.488615 -1.114330 -0.351046 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5906299 1.5478337 1.4647534 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2246438648 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690923595 A.U. after 12 cycles Convg = 0.5112D-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 0.003243073 0.002938150 0.001164854 2 1 -0.000530836 -0.001345366 0.000212064 3 1 -0.000554982 -0.001368138 -0.000156008 4 6 0.002162074 -0.003503212 0.001886776 5 1 0.000124025 0.001387896 -0.000441733 6 1 -0.000197120 0.001446767 -0.000268615 7 6 -0.002940594 0.000368840 -0.002320669 8 1 -0.000110341 -0.000220865 0.000375354 9 6 -0.003511119 0.000305632 -0.001321838 10 1 0.000297854 0.000201260 -0.000269487 11 6 0.001712084 -0.000816929 -0.000599662 12 1 -0.000179045 0.000348309 0.000955104 13 1 -0.000819947 0.000057325 0.000681668 14 6 0.000482329 0.000587514 0.001838583 15 1 0.000666039 -0.000399226 -0.000680156 16 1 0.000156504 0.000012041 -0.001056236 ------------------------------------------------------------------- Cartesian Forces: Max 0.003511119 RMS 0.001375114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002182853 RMS 0.000744184 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.18D-03 DEPred=-1.34D-03 R= 8.84D-01 SS= 1.41D+00 RLast= 9.04D-01 DXNew= 2.4000D+00 2.7124D+00 Trust test= 8.84D-01 RLast= 9.04D-01 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00134 0.00237 0.00416 0.01252 0.01299 Eigenvalues --- 0.02654 0.02681 0.02681 0.02708 0.03920 Eigenvalues --- 0.04163 0.05305 0.05462 0.09224 0.09659 Eigenvalues --- 0.12790 0.13390 0.14891 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16123 0.21068 0.21958 Eigenvalues --- 0.22000 0.25291 0.27884 0.28519 0.34053 Eigenvalues --- 0.36691 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37250 0.37257 0.39158 Eigenvalues --- 0.53930 0.691061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.11339675D-04. DIIS coeffs: 1.32880 -0.32880 Iteration 1 RMS(Cart)= 0.11569959 RMS(Int)= 0.00542476 Iteration 2 RMS(Cart)= 0.01026399 RMS(Int)= 0.00002934 Iteration 3 RMS(Cart)= 0.00004585 RMS(Int)= 0.00001929 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001929 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05523 -0.00103 -0.00002 -0.00274 -0.00276 2.05247 R2 2.05123 -0.00042 -0.00014 -0.00092 -0.00106 2.05017 R3 2.93569 -0.00032 0.00483 0.00216 0.00699 2.94267 R4 2.84694 0.00133 -0.00290 0.00631 0.00341 2.85035 R5 2.05523 -0.00103 -0.00002 -0.00274 -0.00276 2.05247 R6 2.05123 -0.00042 -0.00014 -0.00092 -0.00106 2.05017 R7 2.84694 0.00133 -0.00290 0.00631 0.00341 2.85035 R8 2.03487 -0.00023 -0.00012 -0.00156 -0.00168 2.03319 R9 2.48691 -0.00034 -0.00067 0.00029 -0.00037 2.48654 R10 2.03487 -0.00023 -0.00012 -0.00156 -0.00168 2.03319 R11 2.48691 -0.00034 -0.00067 0.00029 -0.00037 2.48654 R12 2.03165 -0.00016 -0.00019 -0.00033 -0.00052 2.03113 R13 2.02934 -0.00032 0.00016 -0.00078 -0.00062 2.02873 R14 2.03165 -0.00016 -0.00019 -0.00033 -0.00052 2.03113 R15 2.02934 -0.00032 0.00016 -0.00078 -0.00062 2.02873 A1 1.86759 0.00055 -0.00061 0.01169 0.01106 1.87866 A2 1.89613 -0.00012 -0.00131 -0.00465 -0.00595 1.89018 A3 1.91271 0.00042 -0.00039 0.00484 0.00443 1.91714 A4 1.90848 -0.00042 0.00313 -0.00958 -0.00645 1.90203 A5 1.90836 0.00077 0.00017 -0.00062 -0.00048 1.90788 A6 1.96786 -0.00112 -0.00096 -0.00101 -0.00198 1.96587 A7 1.89613 -0.00012 -0.00131 -0.00465 -0.00595 1.89018 A8 1.90848 -0.00042 0.00313 -0.00958 -0.00645 1.90203 A9 1.96786 -0.00112 -0.00096 -0.00101 -0.00198 1.96587 A10 1.86759 0.00055 -0.00061 0.01169 0.01106 1.87866 A11 1.91271 0.00042 -0.00039 0.00484 0.00443 1.91714 A12 1.90836 0.00077 0.00017 -0.00062 -0.00048 1.90788 A13 2.01866 0.00137 -0.00167 0.00772 0.00599 2.02466 A14 2.18522 -0.00218 0.00236 -0.01009 -0.00778 2.17744 A15 2.07930 0.00082 -0.00069 0.00238 0.00163 2.08094 A16 2.01866 0.00137 -0.00167 0.00772 0.00599 2.02466 A17 2.18522 -0.00218 0.00236 -0.01009 -0.00778 2.17744 A18 2.07930 0.00082 -0.00069 0.00238 0.00163 2.08094 A19 2.13268 -0.00067 -0.00023 -0.00435 -0.00459 2.12809 A20 2.13080 -0.00068 0.00057 -0.00388 -0.00331 2.12749 A21 2.01971 0.00136 -0.00033 0.00823 0.00789 2.02760 A22 2.13268 -0.00067 -0.00023 -0.00435 -0.00459 2.12809 A23 2.13080 -0.00068 0.00057 -0.00388 -0.00331 2.12749 A24 2.01971 0.00136 -0.00033 0.00823 0.00789 2.02760 D1 2.96717 -0.00006 -0.00047 0.07476 0.07430 3.04147 D2 -1.28341 0.00029 -0.00020 0.08085 0.08064 -1.20277 D3 0.84348 0.00022 0.00159 0.07255 0.07415 0.91763 D4 -1.28341 0.00029 -0.00020 0.08085 0.08064 -1.20277 D5 0.74920 0.00065 0.00006 0.08693 0.08698 0.83618 D6 2.87608 0.00058 0.00186 0.07864 0.08049 2.95657 D7 0.84348 0.00022 0.00159 0.07255 0.07415 0.91763 D8 2.87608 0.00058 0.00186 0.07864 0.08049 2.95657 D9 -1.28021 0.00050 0.00365 0.07034 0.07399 -1.20622 D10 -1.04046 0.00075 0.08613 0.05984 0.14598 -0.89449 D11 2.10021 0.00086 0.08639 0.07950 0.16591 2.26612 D12 -3.08241 -0.00059 0.08700 0.04331 0.13029 -2.95212 D13 0.05826 -0.00048 0.08726 0.06296 0.15022 0.20848 D14 1.07382 0.00015 0.08353 0.05666 0.14018 1.21400 D15 -2.06870 0.00026 0.08379 0.07631 0.16011 -1.90859 D16 1.07382 0.00015 0.08353 0.05665 0.14018 1.21400 D17 -2.06870 0.00026 0.08379 0.07631 0.16011 -1.90859 D18 -1.04046 0.00075 0.08613 0.05984 0.14598 -0.89449 D19 2.10021 0.00086 0.08639 0.07950 0.16591 2.26612 D20 -3.08241 -0.00059 0.08700 0.04330 0.13029 -2.95212 D21 0.05826 -0.00048 0.08726 0.06296 0.15022 0.20848 D22 -0.00069 -0.00023 -0.00516 -0.01586 -0.02100 -0.02170 D23 -3.14146 -0.00019 -0.00311 -0.01889 -0.02199 3.11974 D24 3.13995 -0.00012 -0.00489 0.00443 -0.00047 3.13948 D25 -0.00082 -0.00007 -0.00284 0.00140 -0.00146 -0.00227 D26 -0.00069 -0.00023 -0.00516 -0.01586 -0.02100 -0.02170 D27 -3.14146 -0.00019 -0.00311 -0.01889 -0.02199 3.11974 D28 3.13995 -0.00012 -0.00489 0.00443 -0.00047 3.13948 D29 -0.00082 -0.00007 -0.00284 0.00140 -0.00146 -0.00227 Item Value Threshold Converged? Maximum Force 0.002183 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.440866 0.001800 NO RMS Displacement 0.118707 0.001200 NO Predicted change in Energy=-3.709949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190747 0.714119 1.371077 2 1 0 -1.409048 1.673969 1.830087 3 1 0 -0.112489 0.595442 1.354170 4 6 0 -1.809502 -0.404862 2.259831 5 1 0 -1.680697 -1.355356 1.750293 6 1 0 -1.261625 -0.456189 3.194821 7 6 0 -3.271426 -0.173620 2.550326 8 1 0 -3.941501 -0.284684 1.715900 9 6 0 -1.717409 0.690773 -0.042133 10 1 0 -2.746335 0.979458 -0.166929 11 6 0 -1.019173 0.328766 -1.097028 12 1 0 0.011807 0.034162 -1.022601 13 1 0 -1.446937 0.310666 -2.081514 14 6 0 -3.758319 0.166291 3.724541 15 1 0 -3.129050 0.287326 4.587457 16 1 0 -4.807139 0.338760 3.875377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086120 0.000000 3 H 1.084901 1.752365 0.000000 4 C 1.557195 2.160227 2.168106 0.000000 5 H 2.160227 3.042527 2.534128 1.086120 0.000000 6 H 2.168106 2.534128 2.411315 1.084901 1.752365 7 C 2.551065 2.720438 3.464265 1.508338 2.137047 8 H 2.946720 3.203541 3.945479 2.203571 2.501750 9 C 1.508338 2.137047 2.129440 2.551065 2.720438 10 H 2.203571 2.501750 3.065673 2.946720 3.203541 11 C 2.503893 3.244931 2.627083 3.525809 3.373592 12 H 2.763725 3.584079 2.445306 3.779453 3.533309 13 H 3.485512 4.142541 3.696724 4.414828 4.184856 14 C 3.525809 3.373592 4.369772 2.503893 3.244931 15 H 3.779453 3.533309 4.432688 2.763725 3.584079 16 H 4.414828 4.184856 5.334989 3.485512 4.142541 6 7 8 9 10 6 H 0.000000 7 C 2.129440 0.000000 8 H 3.065673 1.075919 0.000000 9 C 3.464265 3.143722 2.998130 0.000000 10 H 3.945479 2.998130 2.563498 1.075919 0.000000 11 C 4.369772 4.316043 4.102303 1.315821 2.066778 12 H 4.432688 4.856810 4.819720 2.093476 3.038603 13 H 5.334989 5.001723 4.582319 2.092058 2.408600 14 C 2.627083 1.315821 2.066778 4.316043 4.102303 15 H 2.445306 2.093476 3.038603 4.856810 4.819720 16 H 3.696724 2.092058 2.408600 5.001723 4.582319 11 12 13 14 15 11 C 0.000000 12 H 1.074827 0.000000 13 H 1.073555 1.823646 0.000000 14 C 5.547689 6.063552 6.250888 0.000000 15 H 6.063552 6.434425 6.877879 1.074827 0.000000 16 H 6.250888 6.877879 6.839320 1.073555 1.823646 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591713 0.704824 0.506053 2 1 0 -0.181487 0.653224 1.510399 3 1 0 -1.130578 1.642386 0.418810 4 6 0 0.591713 0.704824 -0.506053 5 1 0 0.181487 0.653224 -1.510399 6 1 0 1.130578 1.642386 -0.418810 7 6 0 1.546126 -0.441712 -0.283270 8 1 0 1.170609 -1.421286 -0.522068 9 6 0 -1.546126 -0.441712 0.283270 10 1 0 -1.170609 -1.421286 0.522068 11 6 0 -2.767222 -0.319861 -0.191557 12 1 0 -3.186607 0.637370 -0.442708 13 1 0 -3.401659 -1.171198 -0.350414 14 6 0 2.767222 -0.319861 0.191557 15 1 0 3.186607 0.637370 0.442708 16 1 0 3.401659 -1.171198 0.350414 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5106137 1.6102649 1.5232297 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9550192865 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691356730 A.U. after 12 cycles Convg = 0.5464D-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 0.000990675 0.001411828 0.001126781 2 1 0.000132439 -0.000596760 -0.000040807 3 1 -0.000206466 -0.000805758 0.000115908 4 6 0.001234273 -0.001644444 0.000129382 5 1 0.000125956 0.000569745 0.000186687 6 1 0.000121047 0.000814686 -0.000164131 7 6 -0.001163337 0.001103170 -0.002269706 8 1 0.000080834 -0.000224768 -0.000313671 9 6 -0.002687356 -0.000700579 0.000095678 10 1 -0.000190276 0.000236203 0.000251884 11 6 0.001084099 -0.000465344 -0.000399996 12 1 0.000063957 0.000126126 0.000159767 13 1 -0.000069458 0.000258866 0.000154542 14 6 0.000280018 0.000322742 0.001170147 15 1 0.000148082 -0.000148297 -0.000040053 16 1 0.000055513 -0.000257417 -0.000162412 ------------------------------------------------------------------- Cartesian Forces: Max 0.002687356 RMS 0.000787807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001854089 RMS 0.000565915 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 5 6 DE= -4.33D-04 DEPred=-3.71D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 5.71D-01 DXNew= 4.0363D+00 1.7119D+00 Trust test= 1.17D+00 RLast= 5.71D-01 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00152 0.00237 0.00363 0.01250 0.01356 Eigenvalues --- 0.02641 0.02681 0.02681 0.02742 0.03961 Eigenvalues --- 0.04205 0.05185 0.05339 0.09166 0.09353 Eigenvalues --- 0.12759 0.13360 0.14078 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16115 0.19993 0.21982 Eigenvalues --- 0.22000 0.25175 0.27720 0.28519 0.34280 Eigenvalues --- 0.36632 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37250 0.39301 Eigenvalues --- 0.53930 0.695901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.40658662D-05. DIIS coeffs: 1.41133 -0.77356 0.36223 Iteration 1 RMS(Cart)= 0.04452370 RMS(Int)= 0.00056026 Iteration 2 RMS(Cart)= 0.00090296 RMS(Int)= 0.00002191 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00002190 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05247 -0.00057 -0.00111 -0.00080 -0.00191 2.05056 R2 2.05017 -0.00012 -0.00028 -0.00026 -0.00054 2.04962 R3 2.94267 -0.00157 -0.00244 0.00124 -0.00120 2.94147 R4 2.85035 0.00039 0.00460 -0.00017 0.00443 2.85478 R5 2.05247 -0.00057 -0.00111 -0.00080 -0.00191 2.05056 R6 2.05017 -0.00012 -0.00028 -0.00026 -0.00054 2.04962 R7 2.85035 0.00039 0.00460 -0.00017 0.00443 2.85478 R8 2.03319 0.00022 -0.00056 -0.00048 -0.00104 2.03215 R9 2.48654 0.00066 0.00058 0.00094 0.00152 2.48806 R10 2.03319 0.00022 -0.00056 -0.00048 -0.00104 2.03215 R11 2.48654 0.00066 0.00058 0.00094 0.00152 2.48806 R12 2.03113 0.00004 0.00000 -0.00018 -0.00018 2.03095 R13 2.02873 -0.00012 -0.00043 0.00017 -0.00026 2.02846 R14 2.03113 0.00004 0.00000 -0.00018 -0.00018 2.03095 R15 2.02873 -0.00012 -0.00043 0.00017 -0.00026 2.02846 A1 1.87866 0.00000 0.00523 0.00016 0.00537 1.88403 A2 1.89018 0.00045 -0.00101 0.00020 -0.00080 1.88938 A3 1.91714 0.00042 0.00226 0.00089 0.00315 1.92029 A4 1.90203 0.00001 -0.00610 0.00286 -0.00327 1.89876 A5 1.90788 0.00105 -0.00038 -0.00061 -0.00103 1.90685 A6 1.96587 -0.00185 0.00024 -0.00333 -0.00310 1.96277 A7 1.89018 0.00045 -0.00101 0.00020 -0.00080 1.88938 A8 1.90203 0.00001 -0.00610 0.00286 -0.00327 1.89876 A9 1.96587 -0.00185 0.00024 -0.00333 -0.00310 1.96277 A10 1.87866 0.00000 0.00523 0.00016 0.00537 1.88403 A11 1.91714 0.00042 0.00226 0.00089 0.00315 1.92029 A12 1.90788 0.00105 -0.00038 -0.00061 -0.00103 1.90685 A13 2.02466 0.00026 0.00431 -0.00079 0.00346 2.02811 A14 2.17744 -0.00112 -0.00580 -0.00115 -0.00702 2.17042 A15 2.08094 0.00087 0.00143 0.00234 0.00371 2.08465 A16 2.02466 0.00026 0.00431 -0.00079 0.00346 2.02811 A17 2.17744 -0.00112 -0.00580 -0.00115 -0.00702 2.17042 A18 2.08094 0.00087 0.00143 0.00234 0.00371 2.08465 A19 2.12809 -0.00010 -0.00163 -0.00051 -0.00215 2.12594 A20 2.12749 -0.00015 -0.00199 0.00089 -0.00111 2.12638 A21 2.02760 0.00025 0.00361 -0.00039 0.00321 2.03081 A22 2.12809 -0.00010 -0.00163 -0.00051 -0.00215 2.12594 A23 2.12749 -0.00015 -0.00199 0.00089 -0.00111 2.12638 A24 2.02760 0.00025 0.00361 -0.00039 0.00321 2.03081 D1 3.04147 -0.00011 0.03108 0.04145 0.07252 3.11399 D2 -1.20277 0.00014 0.03339 0.04330 0.07669 -1.12608 D3 0.91763 0.00025 0.02875 0.04234 0.07110 0.98872 D4 -1.20277 0.00014 0.03339 0.04330 0.07669 -1.12608 D5 0.83618 0.00039 0.03571 0.04516 0.08085 0.91703 D6 2.95657 0.00050 0.03106 0.04420 0.07526 3.03183 D7 0.91763 0.00025 0.02875 0.04234 0.07110 0.98872 D8 2.95657 0.00050 0.03106 0.04420 0.07526 3.03183 D9 -1.20622 0.00062 0.02642 0.04323 0.06967 -1.13655 D10 -0.89449 0.00045 -0.03484 0.02398 -0.01086 -0.90535 D11 2.26612 0.00023 -0.02693 -0.00101 -0.02792 2.23820 D12 -2.95212 -0.00042 -0.04226 0.02363 -0.01864 -2.97076 D13 0.20848 -0.00063 -0.03434 -0.00136 -0.03571 0.17278 D14 1.21400 0.00007 -0.03437 0.02263 -0.01174 1.20225 D15 -1.90859 -0.00015 -0.02646 -0.00236 -0.02881 -1.93739 D16 1.21400 0.00007 -0.03437 0.02263 -0.01174 1.20225 D17 -1.90859 -0.00015 -0.02646 -0.00236 -0.02881 -1.93739 D18 -0.89449 0.00045 -0.03484 0.02399 -0.01086 -0.90534 D19 2.26612 0.00023 -0.02693 -0.00101 -0.02792 2.23819 D20 -2.95212 -0.00042 -0.04226 0.02363 -0.01864 -2.97076 D21 0.20848 -0.00063 -0.03434 -0.00136 -0.03571 0.17278 D22 -0.02170 0.00001 -0.00296 0.00666 0.00371 -0.01798 D23 3.11974 0.00029 -0.00562 0.02104 0.01543 3.13516 D24 3.13948 -0.00021 0.00519 -0.01904 -0.01386 3.12561 D25 -0.00227 0.00007 0.00253 -0.00467 -0.00215 -0.00442 D26 -0.02170 0.00001 -0.00296 0.00666 0.00371 -0.01798 D27 3.11974 0.00029 -0.00562 0.02104 0.01542 3.13516 D28 3.13948 -0.00021 0.00519 -0.01904 -0.01386 3.12561 D29 -0.00227 0.00007 0.00253 -0.00467 -0.00215 -0.00442 Item Value Threshold Converged? Maximum Force 0.001854 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.130389 0.001800 NO RMS Displacement 0.044460 0.001200 NO Predicted change in Energy=-1.205075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.162275 0.702111 1.376534 2 1 0 -1.340049 1.666562 1.840958 3 1 0 -0.089911 0.546690 1.328917 4 6 0 -1.788626 -0.398013 2.282234 5 1 0 -1.635517 -1.359885 1.803885 6 1 0 -1.264022 -0.409546 3.231468 7 6 0 -3.261649 -0.172053 2.529841 8 1 0 -3.910974 -0.302041 1.682554 9 6 0 -1.730122 0.689513 -0.023306 10 1 0 -2.756533 0.994690 -0.122106 11 6 0 -1.054828 0.333064 -1.095882 12 1 0 -0.023472 0.035481 -1.042986 13 1 0 -1.501145 0.333797 -2.072111 14 6 0 -3.775996 0.167569 3.693285 15 1 0 -3.164353 0.293386 4.567992 16 1 0 -4.830119 0.323699 3.822396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085107 0.000000 3 H 1.084614 1.754749 0.000000 4 C 1.556561 2.158337 2.164928 0.000000 5 H 2.158337 3.041062 2.499905 1.085107 0.000000 6 H 2.164928 2.499905 2.431589 1.084614 1.754749 7 C 2.549834 2.747292 3.466804 1.510683 2.140621 8 H 2.942332 3.241935 3.930131 2.207529 2.512262 9 C 1.510683 2.140621 2.130539 2.549834 2.747292 10 H 2.207529 2.512262 3.068721 2.942332 3.241935 11 C 2.502116 3.237992 2.618463 3.533356 3.407629 12 H 2.755966 3.565239 2.427276 3.789561 3.556742 13 H 3.484773 4.136946 3.688346 4.424761 4.232016 14 C 3.533356 3.407629 4.395588 2.502116 3.237992 15 H 3.789561 3.556742 4.473026 2.755966 3.565239 16 H 4.424761 4.232017 5.360665 3.484773 4.136946 6 7 8 9 10 6 H 0.000000 7 C 2.130539 0.000000 8 H 3.068721 1.075368 0.000000 9 C 3.466804 3.099424 2.940962 0.000000 10 H 3.930130 2.940961 2.504205 1.075368 0.000000 11 C 4.395588 4.274468 4.034928 1.316624 2.069249 12 H 4.473026 4.826381 4.759744 2.092883 3.039363 13 H 5.360665 4.953102 4.506559 2.092024 2.411493 14 C 2.618463 1.316624 2.069249 4.274468 4.034928 15 H 2.427276 2.092883 3.039363 4.826381 4.759744 16 H 3.688346 2.092024 2.411493 4.953102 4.506560 11 12 13 14 15 11 C 0.000000 12 H 1.074732 0.000000 13 H 1.073416 1.825269 0.000000 14 C 5.510741 6.044100 6.200191 0.000000 15 H 6.044100 6.435427 6.845353 1.074732 0.000000 16 H 6.200191 6.845353 6.769592 1.073416 1.825269 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600612 0.734143 -0.494960 2 1 0 0.207596 0.719922 -1.506293 3 1 0 1.159264 1.654889 -0.366420 4 6 0 -0.600612 0.734143 0.494961 5 1 0 -0.207596 0.719922 1.506293 6 1 0 -1.159264 1.654889 0.366420 7 6 0 -1.523811 -0.442538 0.282150 8 1 0 -1.129075 -1.408699 0.541249 9 6 0 1.523811 -0.442538 -0.282150 10 1 0 1.129075 -1.408698 -0.541249 11 6 0 2.748693 -0.349742 0.191718 12 1 0 3.186209 0.597543 0.449165 13 1 0 3.368456 -1.214834 0.332185 14 6 0 -2.748693 -0.349742 -0.191718 15 1 0 -3.186209 0.597543 -0.449165 16 1 0 -3.368457 -1.214834 -0.332184 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2014286 1.6347499 1.5349103 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1677349372 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691504752 A.U. after 12 cycles Convg = 0.6241D-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 -0.000374192 -0.000697537 0.000015167 2 1 -0.000078589 0.000175467 -0.000224981 3 1 0.000012307 -0.000020261 0.000218166 4 6 -0.000066073 0.000743591 -0.000263741 5 1 -0.000258272 -0.000140250 0.000034803 6 1 0.000194658 -0.000001373 -0.000101321 7 6 0.000326600 -0.000492261 0.000262154 8 1 0.000085601 0.000162323 -0.000422747 9 6 0.000464661 0.000409489 0.000184590 10 1 -0.000341362 -0.000135570 0.000278346 11 6 -0.000021016 0.000545925 0.000271246 12 1 -0.000082112 -0.000318020 -0.000097830 13 1 0.000029870 -0.000242577 -0.000005562 14 6 0.000133899 -0.000557748 -0.000207510 15 1 -0.000074463 0.000334397 0.000009430 16 1 0.000048482 0.000234404 0.000049791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743591 RMS 0.000284454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000729072 RMS 0.000236572 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 6 7 DE= -1.48D-04 DEPred=-1.21D-04 R= 1.23D+00 SS= 1.41D+00 RLast= 2.41D-01 DXNew= 4.0363D+00 7.2301D-01 Trust test= 1.23D+00 RLast= 2.41D-01 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00151 0.00237 0.00273 0.01250 0.01454 Eigenvalues --- 0.02661 0.02681 0.02682 0.03018 0.03993 Eigenvalues --- 0.04264 0.05202 0.05357 0.09121 0.09473 Eigenvalues --- 0.12732 0.13291 0.14810 0.15956 0.16000 Eigenvalues --- 0.16000 0.16000 0.16066 0.20183 0.21991 Eigenvalues --- 0.22000 0.24838 0.28023 0.28519 0.32040 Eigenvalues --- 0.36668 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.37260 0.38088 Eigenvalues --- 0.53930 0.691531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.12266697D-05. DIIS coeffs: 0.84748 0.37337 -0.33608 0.11523 Iteration 1 RMS(Cart)= 0.02637555 RMS(Int)= 0.00018135 Iteration 2 RMS(Cart)= 0.00031384 RMS(Int)= 0.00000669 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000669 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05056 0.00007 -0.00031 0.00043 0.00012 2.05068 R2 2.04962 0.00001 -0.00010 0.00030 0.00020 2.04982 R3 2.94147 -0.00073 0.00003 -0.00124 -0.00120 2.94027 R4 2.85478 -0.00061 0.00109 -0.00265 -0.00155 2.85322 R5 2.05056 0.00007 -0.00031 0.00043 0.00012 2.05068 R6 2.04962 0.00001 -0.00010 0.00030 0.00020 2.04982 R7 2.85478 -0.00061 0.00109 -0.00265 -0.00155 2.85322 R8 2.03215 0.00026 -0.00017 0.00050 0.00033 2.03248 R9 2.48806 -0.00017 -0.00008 -0.00044 -0.00052 2.48753 R10 2.03215 0.00026 -0.00017 0.00050 0.00033 2.03248 R11 2.48806 -0.00017 -0.00008 -0.00044 -0.00052 2.48753 R12 2.03095 0.00000 -0.00002 0.00007 0.00005 2.03100 R13 2.02846 -0.00001 -0.00015 0.00021 0.00005 2.02851 R14 2.03095 0.00000 -0.00002 0.00007 0.00005 2.03100 R15 2.02846 -0.00001 -0.00015 0.00021 0.00005 2.02851 A1 1.88403 -0.00005 0.00184 -0.00127 0.00056 1.88459 A2 1.88938 0.00034 -0.00074 0.00151 0.00078 1.89016 A3 1.92029 -0.00023 0.00063 -0.00254 -0.00190 1.91839 A4 1.89876 -0.00010 -0.00202 0.00137 -0.00066 1.89810 A5 1.90685 0.00039 -0.00001 0.00182 0.00179 1.90864 A6 1.96277 -0.00035 0.00037 -0.00089 -0.00053 1.96225 A7 1.88938 0.00034 -0.00074 0.00151 0.00078 1.89016 A8 1.89876 -0.00010 -0.00202 0.00137 -0.00066 1.89810 A9 1.96277 -0.00035 0.00037 -0.00089 -0.00053 1.96225 A10 1.88403 -0.00005 0.00184 -0.00127 0.00056 1.88459 A11 1.92029 -0.00023 0.00063 -0.00254 -0.00190 1.91839 A12 1.90685 0.00039 -0.00001 0.00182 0.00179 1.90864 A13 2.02811 -0.00036 0.00138 -0.00331 -0.00192 2.02619 A14 2.17042 0.00017 -0.00148 0.00184 0.00037 2.17079 A15 2.08465 0.00019 0.00004 0.00146 0.00150 2.08614 A16 2.02811 -0.00036 0.00138 -0.00331 -0.00192 2.02619 A17 2.17042 0.00017 -0.00148 0.00184 0.00037 2.17079 A18 2.08465 0.00019 0.00004 0.00146 0.00150 2.08614 A19 2.12594 0.00012 -0.00060 0.00120 0.00059 2.12653 A20 2.12638 0.00005 -0.00076 0.00137 0.00060 2.12698 A21 2.03081 -0.00017 0.00137 -0.00249 -0.00113 2.02968 A22 2.12594 0.00012 -0.00060 0.00120 0.00059 2.12653 A23 2.12638 0.00005 -0.00076 0.00137 0.00060 2.12698 A24 2.03081 -0.00017 0.00137 -0.00249 -0.00113 2.02968 D1 3.11399 -0.00019 0.00551 0.01882 0.02433 3.13832 D2 -1.12608 -0.00011 0.00618 0.01889 0.02507 -1.10102 D3 0.98872 0.00010 0.00498 0.02155 0.02653 1.01525 D4 -1.12608 -0.00011 0.00618 0.01889 0.02507 -1.10102 D5 0.91703 -0.00003 0.00686 0.01895 0.02580 0.94283 D6 3.03183 0.00017 0.00565 0.02162 0.02727 3.05910 D7 0.98872 0.00010 0.00498 0.02155 0.02653 1.01525 D8 3.03183 0.00017 0.00565 0.02162 0.02727 3.05910 D9 -1.13655 0.00038 0.00444 0.02428 0.02873 -1.10782 D10 -0.90535 -0.00006 0.00371 0.00420 0.00792 -0.89743 D11 2.23820 0.00013 0.01062 0.00746 0.01809 2.25628 D12 -2.97076 -0.00010 0.00113 0.00616 0.00729 -2.96348 D13 0.17278 0.00009 0.00804 0.00942 0.01746 0.19023 D14 1.20225 -0.00003 0.00348 0.00375 0.00723 1.20948 D15 -1.93739 0.00017 0.01039 0.00701 0.01740 -1.92000 D16 1.20225 -0.00003 0.00347 0.00375 0.00723 1.20948 D17 -1.93739 0.00017 0.01039 0.00701 0.01740 -1.92000 D18 -0.90534 -0.00006 0.00371 0.00420 0.00792 -0.89743 D19 2.23819 0.00013 0.01062 0.00746 0.01809 2.25628 D20 -2.97076 -0.00010 0.00113 0.00616 0.00729 -2.96348 D21 0.17278 0.00009 0.00804 0.00942 0.01746 0.19023 D22 -0.01798 0.00017 -0.00340 0.00516 0.00176 -0.01623 D23 3.13516 -0.00029 -0.00612 -0.00418 -0.01030 3.12486 D24 3.12561 0.00037 0.00372 0.00853 0.01226 3.13787 D25 -0.00442 -0.00009 0.00100 -0.00081 0.00019 -0.00423 D26 -0.01798 0.00017 -0.00340 0.00516 0.00176 -0.01623 D27 3.13516 -0.00029 -0.00612 -0.00418 -0.01030 3.12486 D28 3.12561 0.00037 0.00372 0.00853 0.01226 3.13787 D29 -0.00442 -0.00009 0.00100 -0.00081 0.00019 -0.00423 Item Value Threshold Converged? Maximum Force 0.000729 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.070020 0.001800 NO RMS Displacement 0.026540 0.001200 NO Predicted change in Energy=-2.890288D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150870 0.702210 1.385093 2 1 0 -1.318918 1.664592 1.857512 3 1 0 -0.079896 0.540120 1.327169 4 6 0 -1.775624 -0.400663 2.287455 5 1 0 -1.610497 -1.362740 1.813388 6 1 0 -1.259424 -0.404504 3.241466 7 6 0 -3.252462 -0.187817 2.518385 8 1 0 -3.890575 -0.333896 1.665001 9 6 0 -1.732740 0.704590 -0.008141 10 1 0 -2.756147 1.024372 -0.092817 11 6 0 -1.077231 0.334527 -1.088016 12 1 0 -0.052922 0.011727 -1.046783 13 1 0 -1.535993 0.337920 -2.058483 14 6 0 -3.780839 0.168955 3.670035 15 1 0 -3.178689 0.321718 4.547069 16 1 0 -4.836762 0.323914 3.785343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085172 0.000000 3 H 1.084718 1.755242 0.000000 4 C 1.555926 2.158405 2.163959 0.000000 5 H 2.158405 3.041661 2.489985 1.085172 0.000000 6 H 2.163959 2.489985 2.438880 1.084718 1.755242 7 C 2.548173 2.758036 3.466131 1.509861 2.138578 8 H 2.942422 3.262581 3.924196 2.205657 2.505852 9 C 1.509861 2.138578 2.131197 2.548173 2.758036 10 H 2.205657 2.505852 3.068091 2.942423 3.262581 11 C 2.501375 3.240928 2.621080 3.524495 3.403414 12 H 2.756134 3.573463 2.432196 3.775569 3.534937 13 H 3.484142 4.140314 3.691036 4.414761 4.229560 14 C 3.524495 3.403414 4.395881 2.501375 3.240928 15 H 3.775569 3.534936 4.474145 2.756134 3.573463 16 H 4.414761 4.229560 5.358838 3.484142 4.140314 6 7 8 9 10 6 H 0.000000 7 C 2.131197 0.000000 8 H 3.068091 1.075543 0.000000 9 C 3.466131 3.080467 2.921319 0.000000 10 H 3.924196 2.921320 2.494342 1.075543 0.000000 11 C 4.395881 4.243889 3.992592 1.316346 2.070040 12 H 4.474145 4.794507 4.711773 2.092994 3.040218 13 H 5.358838 4.916339 4.456425 2.092142 2.413262 14 C 2.621080 1.316346 2.070040 4.243889 3.992592 15 H 2.432196 2.092994 3.040218 4.794507 4.711773 16 H 3.691036 2.092142 2.413262 4.916339 4.456425 11 12 13 14 15 11 C 0.000000 12 H 1.074760 0.000000 13 H 1.073443 1.824675 0.000000 14 C 5.475030 6.014189 6.154982 0.000000 15 H 6.014189 6.415426 6.806764 1.074760 0.000000 16 H 6.154982 6.806764 6.711600 1.073443 1.824675 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599842 0.747748 0.495394 2 1 0 -0.206457 0.746064 1.506752 3 1 0 -1.165769 1.662847 0.357794 4 6 0 0.599842 0.747748 -0.495394 5 1 0 0.206457 0.746064 -1.506752 6 1 0 1.165769 1.662847 -0.357794 7 6 0 1.511490 -0.439218 -0.296170 8 1 0 1.108039 -1.397182 -0.572439 9 6 0 -1.511490 -0.439218 0.296170 10 1 0 -1.108039 -1.397182 0.572439 11 6 0 -2.730560 -0.365919 -0.195016 12 1 0 -3.171594 0.571830 -0.480014 13 1 0 -3.339178 -1.239224 -0.333599 14 6 0 2.730560 -0.365919 0.195016 15 1 0 3.171594 0.571830 0.480015 16 1 0 3.339177 -1.239224 0.333599 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9661573 1.6539959 1.5496549 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4292808573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691524515 A.U. after 12 cycles Convg = 0.6361D-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 -0.000062729 -0.000214144 0.000118220 2 1 -0.000037320 0.000059042 -0.000029437 3 1 -0.000052296 0.000098221 0.000168591 4 6 0.000102443 0.000209981 -0.000095792 5 1 -0.000053094 -0.000049590 -0.000021610 6 1 0.000101358 -0.000103352 -0.000140890 7 6 0.000153285 0.000264998 -0.000054243 8 1 -0.000031099 -0.000218766 -0.000032113 9 6 -0.000010450 -0.000279904 0.000134874 10 1 -0.000008551 0.000222899 0.000009730 11 6 -0.000098942 -0.000317262 -0.000079762 12 1 0.000047320 0.000130036 -0.000044956 13 1 0.000058121 0.000125011 -0.000017893 14 6 -0.000067722 0.000334698 -0.000014336 15 1 -0.000034770 -0.000131355 0.000052044 16 1 -0.000005554 -0.000130514 0.000047574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334698 RMS 0.000131360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000341436 RMS 0.000088364 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 6 7 8 DE= -1.98D-05 DEPred=-2.89D-05 R= 6.84D-01 SS= 1.41D+00 RLast= 9.49D-02 DXNew= 4.0363D+00 2.8459D-01 Trust test= 6.84D-01 RLast= 9.49D-02 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00131 0.00237 0.00335 0.01252 0.01580 Eigenvalues --- 0.02655 0.02681 0.02681 0.03997 0.04030 Eigenvalues --- 0.04268 0.05277 0.05358 0.09116 0.09466 Eigenvalues --- 0.12728 0.12916 0.14731 0.15814 0.15999 Eigenvalues --- 0.16000 0.16000 0.16028 0.20268 0.21992 Eigenvalues --- 0.22000 0.24556 0.28237 0.28519 0.29801 Eigenvalues --- 0.36666 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37255 0.37268 0.37598 Eigenvalues --- 0.53930 0.691071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.92985225D-06. DIIS coeffs: 0.85427 0.20426 -0.07053 0.10958 -0.09757 Iteration 1 RMS(Cart)= 0.01446691 RMS(Int)= 0.00009594 Iteration 2 RMS(Cart)= 0.00013648 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05068 0.00005 -0.00010 0.00012 0.00002 2.05069 R2 2.04982 -0.00008 -0.00009 -0.00009 -0.00017 2.04965 R3 2.94027 -0.00034 0.00145 -0.00210 -0.00065 2.93963 R4 2.85322 0.00000 -0.00042 -0.00005 -0.00047 2.85275 R5 2.05068 0.00005 -0.00010 0.00012 0.00002 2.05069 R6 2.04982 -0.00008 -0.00009 -0.00009 -0.00017 2.04965 R7 2.85322 0.00000 -0.00042 -0.00005 -0.00047 2.85275 R8 2.03248 0.00007 -0.00012 0.00034 0.00021 2.03269 R9 2.48753 0.00014 -0.00003 0.00011 0.00008 2.48761 R10 2.03248 0.00007 -0.00012 0.00034 0.00021 2.03269 R11 2.48753 0.00014 -0.00003 0.00011 0.00008 2.48761 R12 2.03100 0.00000 -0.00007 0.00007 0.00000 2.03101 R13 2.02851 -0.00001 0.00003 -0.00006 -0.00003 2.02848 R14 2.03100 0.00000 -0.00007 0.00007 0.00000 2.03101 R15 2.02851 -0.00001 0.00003 -0.00006 -0.00003 2.02848 A1 1.88459 -0.00004 -0.00008 0.00014 0.00006 1.88465 A2 1.89016 0.00007 -0.00048 0.00043 -0.00005 1.89010 A3 1.91839 -0.00004 0.00029 -0.00086 -0.00058 1.91781 A4 1.89810 -0.00005 0.00091 -0.00152 -0.00061 1.89750 A5 1.90864 0.00012 -0.00027 0.00194 0.00168 1.91033 A6 1.96225 -0.00006 -0.00036 -0.00014 -0.00051 1.96174 A7 1.89016 0.00007 -0.00048 0.00043 -0.00005 1.89010 A8 1.89810 -0.00005 0.00091 -0.00152 -0.00061 1.89750 A9 1.96225 -0.00006 -0.00036 -0.00014 -0.00051 1.96174 A10 1.88459 -0.00004 -0.00008 0.00014 0.00006 1.88465 A11 1.91839 -0.00004 0.00029 -0.00086 -0.00058 1.91781 A12 1.90864 0.00012 -0.00027 0.00194 0.00168 1.91033 A13 2.02619 -0.00012 -0.00009 -0.00071 -0.00080 2.02539 A14 2.17079 0.00015 0.00033 0.00025 0.00059 2.17138 A15 2.08614 -0.00003 -0.00023 0.00046 0.00024 2.08638 A16 2.02619 -0.00012 -0.00009 -0.00071 -0.00080 2.02539 A17 2.17079 0.00015 0.00033 0.00025 0.00059 2.17138 A18 2.08614 -0.00003 -0.00023 0.00046 0.00024 2.08638 A19 2.12653 0.00002 -0.00023 0.00031 0.00008 2.12661 A20 2.12698 0.00000 0.00006 -0.00005 0.00001 2.12699 A21 2.02968 -0.00003 0.00016 -0.00026 -0.00010 2.02958 A22 2.12653 0.00002 -0.00023 0.00031 0.00008 2.12661 A23 2.12698 0.00000 0.00006 -0.00005 0.00001 2.12699 A24 2.02968 -0.00003 0.00016 -0.00026 -0.00010 2.02958 D1 3.13832 -0.00002 -0.00033 -0.00150 -0.00183 3.13650 D2 -1.10102 -0.00007 -0.00019 -0.00192 -0.00211 -1.10313 D3 1.01525 0.00001 -0.00012 -0.00062 -0.00074 1.01451 D4 -1.10102 -0.00007 -0.00019 -0.00192 -0.00211 -1.10313 D5 0.94283 -0.00011 -0.00005 -0.00235 -0.00240 0.94043 D6 3.05910 -0.00003 0.00002 -0.00104 -0.00103 3.05807 D7 1.01525 0.00001 -0.00012 -0.00062 -0.00074 1.01451 D8 3.05910 -0.00003 0.00002 -0.00104 -0.00103 3.05807 D9 -1.10782 0.00005 0.00008 0.00027 0.00035 -1.10747 D10 -0.89743 0.00008 0.02202 0.00386 0.02588 -0.87155 D11 2.25628 -0.00003 0.01937 0.00339 0.02277 2.27905 D12 -2.96348 0.00008 0.02210 0.00304 0.02514 -2.93833 D13 0.19023 -0.00003 0.01946 0.00257 0.02203 0.21226 D14 1.20948 0.00010 0.02137 0.00371 0.02508 1.23456 D15 -1.92000 0.00000 0.01872 0.00324 0.02196 -1.89803 D16 1.20948 0.00010 0.02137 0.00371 0.02508 1.23456 D17 -1.92000 0.00000 0.01872 0.00324 0.02196 -1.89803 D18 -0.89743 0.00008 0.02202 0.00386 0.02588 -0.87155 D19 2.25628 -0.00003 0.01937 0.00339 0.02277 2.27905 D20 -2.96348 0.00008 0.02210 0.00304 0.02514 -2.93833 D21 0.19023 -0.00003 0.01946 0.00257 0.02203 0.21226 D22 -0.01623 -0.00007 -0.00132 -0.00046 -0.00177 -0.01800 D23 3.12486 0.00017 0.00175 0.00145 0.00320 3.12806 D24 3.13787 -0.00018 -0.00404 -0.00094 -0.00498 3.13289 D25 -0.00423 0.00006 -0.00098 0.00097 -0.00001 -0.00423 D26 -0.01623 -0.00007 -0.00132 -0.00046 -0.00177 -0.01800 D27 3.12486 0.00017 0.00175 0.00145 0.00320 3.12806 D28 3.13787 -0.00018 -0.00404 -0.00094 -0.00498 3.13289 D29 -0.00423 0.00006 -0.00098 0.00097 -0.00001 -0.00423 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.056642 0.001800 NO RMS Displacement 0.014489 0.001200 NO Predicted change in Energy=-6.047551D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150943 0.705530 1.389424 2 1 0 -1.323244 1.664690 1.866856 3 1 0 -0.079403 0.547455 1.332609 4 6 0 -1.772506 -0.404302 2.284844 5 1 0 -1.604759 -1.362986 1.804841 6 1 0 -1.255709 -0.412279 3.238401 7 6 0 -3.249948 -0.197121 2.515430 8 1 0 -3.888501 -0.363870 1.666031 9 6 0 -1.732519 0.713608 -0.003642 10 1 0 -2.749514 1.053436 -0.088931 11 6 0 -1.083925 0.329392 -1.082801 12 1 0 -0.064730 -0.009200 -1.041435 13 1 0 -1.542095 0.340618 -2.053470 14 6 0 -3.778978 0.174596 3.662092 15 1 0 -3.176809 0.343682 4.536116 16 1 0 -4.836006 0.321775 3.777312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085181 0.000000 3 H 1.084626 1.755213 0.000000 4 C 1.555584 2.158073 2.163143 0.000000 5 H 2.158073 3.041368 2.489879 1.085181 0.000000 6 H 2.163143 2.489879 2.436560 1.084626 1.755213 7 C 2.547251 2.756661 3.464940 1.509612 2.137949 8 H 2.952008 3.276573 3.930764 2.204994 2.496594 9 C 1.509612 2.137949 2.132127 2.547251 2.756661 10 H 2.204994 2.496594 3.066966 2.952008 3.276573 11 C 2.501572 3.246655 2.625037 3.514751 3.387312 12 H 2.756769 3.583842 2.438477 3.759885 3.507950 13 H 3.484204 4.143672 3.694290 4.407830 4.218146 14 C 3.514751 3.387312 4.387752 2.501572 3.246655 15 H 3.759885 3.507950 4.460706 2.756769 3.583842 16 H 4.407830 4.218147 5.352828 3.484204 4.143672 6 7 8 9 10 6 H 0.000000 7 C 2.132127 0.000000 8 H 3.066966 1.075655 0.000000 9 C 3.464940 3.078594 2.932068 0.000000 10 H 3.930764 2.932068 2.527041 1.075655 0.000000 11 C 4.387752 4.232745 3.987773 1.316389 2.070314 12 H 4.460706 4.778307 4.698658 2.093081 3.040481 13 H 5.352828 4.907217 4.453831 2.092171 2.413583 14 C 2.625037 1.316389 2.070314 4.232745 3.987773 15 H 2.438477 2.093081 3.040481 4.778307 4.698658 16 H 3.694290 2.092171 2.413583 4.907217 4.453831 11 12 13 14 15 11 C 0.000000 12 H 1.074763 0.000000 13 H 1.073427 1.824608 0.000000 14 C 5.459054 5.996048 6.139940 0.000000 15 H 5.996048 6.396768 6.789326 1.074763 0.000000 16 H 6.139940 6.789326 6.696881 1.073427 1.824608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596419 0.749385 0.499244 2 1 0 -0.196295 0.746760 1.507962 3 1 0 -1.162074 1.665154 0.365773 4 6 0 0.596419 0.749385 -0.499244 5 1 0 0.196295 0.746760 -1.507962 6 1 0 1.162074 1.665154 -0.365773 7 6 0 1.508641 -0.437760 -0.305677 8 1 0 1.110937 -1.392280 -0.601916 9 6 0 -1.508641 -0.437760 0.305677 10 1 0 -1.110937 -1.392280 0.601916 11 6 0 -2.722215 -0.368824 -0.199659 12 1 0 -3.158990 0.565987 -0.500441 13 1 0 -3.332090 -1.242424 -0.330504 14 6 0 2.722215 -0.368824 0.199659 15 1 0 3.158990 0.565987 0.500441 16 1 0 3.332090 -1.242424 0.330504 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8747626 1.6608853 1.5572605 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5231373929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.691527936 A.U. after 10 cycles Convg = 0.1890D-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 0.000013263 -0.000180962 0.000164466 2 1 0.000036041 0.000000098 -0.000021626 3 1 0.000010113 0.000068516 0.000001758 4 6 0.000174805 0.000161301 -0.000058287 5 1 -0.000000210 -0.000003844 0.000041854 6 1 -0.000004184 -0.000069136 0.000001590 7 6 -0.000103377 -0.000049780 -0.000002939 8 1 0.000006149 0.000075183 -0.000059827 9 6 -0.000046785 0.000065473 -0.000081837 10 1 -0.000059526 -0.000069599 0.000029690 11 6 0.000003186 0.000042185 -0.000054389 12 1 0.000016250 -0.000016382 -0.000004508 13 1 -0.000001657 -0.000026025 -0.000003591 14 6 -0.000051215 -0.000037167 0.000027274 15 1 0.000006940 0.000013962 0.000017599 16 1 0.000000207 0.000026177 0.000002773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180962 RMS 0.000062907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000171707 RMS 0.000054595 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -3.42D-06 DEPred=-6.05D-06 R= 5.66D-01 SS= 1.41D+00 RLast= 8.33D-02 DXNew= 4.0363D+00 2.4996D-01 Trust test= 5.66D-01 RLast= 8.33D-02 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00185 0.00237 0.00332 0.01253 0.01648 Eigenvalues --- 0.02668 0.02681 0.02681 0.04001 0.04023 Eigenvalues --- 0.04437 0.05249 0.05360 0.09109 0.09532 Eigenvalues --- 0.12725 0.12904 0.14618 0.15757 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.20160 0.21991 Eigenvalues --- 0.22000 0.24674 0.28275 0.28519 0.29474 Eigenvalues --- 0.36660 0.37196 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37260 0.37493 Eigenvalues --- 0.53930 0.692341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.19059411D-07. DIIS coeffs: 0.71428 0.26367 0.01690 -0.03345 0.03862 Iteration 1 RMS(Cart)= 0.00961086 RMS(Int)= 0.00003998 Iteration 2 RMS(Cart)= 0.00006269 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05069 -0.00002 0.00011 -0.00006 0.00005 2.05075 R2 2.04965 0.00000 0.00009 -0.00011 -0.00002 2.04963 R3 2.93963 -0.00011 -0.00005 -0.00048 -0.00054 2.93909 R4 2.85275 0.00014 0.00001 0.00044 0.00046 2.85321 R5 2.05069 -0.00002 0.00011 -0.00006 0.00005 2.05075 R6 2.04965 0.00000 0.00009 -0.00011 -0.00002 2.04963 R7 2.85275 0.00014 0.00001 0.00044 0.00046 2.85321 R8 2.03269 0.00003 0.00000 0.00007 0.00007 2.03277 R9 2.48761 0.00006 0.00000 0.00002 0.00002 2.48763 R10 2.03269 0.00003 0.00000 0.00007 0.00007 2.03277 R11 2.48761 0.00006 0.00000 0.00002 0.00002 2.48763 R12 2.03101 0.00002 0.00002 0.00001 0.00003 2.03103 R13 2.02848 0.00000 0.00003 -0.00003 0.00001 2.02849 R14 2.03101 0.00002 0.00002 0.00001 0.00003 2.03103 R15 2.02848 0.00000 0.00003 -0.00003 0.00001 2.02849 A1 1.88465 -0.00005 -0.00048 -0.00009 -0.00057 1.88408 A2 1.89010 0.00003 0.00023 -0.00019 0.00004 1.89015 A3 1.91781 0.00004 0.00002 -0.00039 -0.00037 1.91744 A4 1.89750 0.00012 0.00045 0.00053 0.00099 1.89849 A5 1.91033 0.00004 -0.00050 0.00068 0.00019 1.91051 A6 1.96174 -0.00017 0.00025 -0.00053 -0.00028 1.96146 A7 1.89010 0.00003 0.00023 -0.00019 0.00004 1.89015 A8 1.89750 0.00012 0.00045 0.00053 0.00099 1.89849 A9 1.96174 -0.00017 0.00025 -0.00053 -0.00028 1.96146 A10 1.88465 -0.00005 -0.00048 -0.00009 -0.00057 1.88408 A11 1.91781 0.00004 0.00002 -0.00039 -0.00037 1.91744 A12 1.91033 0.00004 -0.00050 0.00068 0.00019 1.91051 A13 2.02539 -0.00004 0.00002 -0.00012 -0.00010 2.02529 A14 2.17138 0.00004 0.00016 0.00009 0.00026 2.17163 A15 2.08638 0.00000 -0.00018 0.00002 -0.00016 2.08622 A16 2.02539 -0.00004 0.00002 -0.00012 -0.00010 2.02529 A17 2.17138 0.00004 0.00016 0.00009 0.00026 2.17163 A18 2.08638 0.00000 -0.00018 0.00002 -0.00016 2.08622 A19 2.12661 0.00000 0.00015 -0.00012 0.00003 2.12664 A20 2.12699 0.00001 0.00012 -0.00011 0.00001 2.12699 A21 2.02958 -0.00001 -0.00027 0.00023 -0.00004 2.02954 A22 2.12661 0.00000 0.00015 -0.00012 0.00003 2.12664 A23 2.12699 0.00001 0.00012 -0.00011 0.00001 2.12699 A24 2.02958 -0.00001 -0.00027 0.00023 -0.00004 2.02954 D1 3.13650 -0.00004 -0.00326 -0.00198 -0.00524 3.13126 D2 -1.10313 -0.00002 -0.00346 -0.00189 -0.00535 -1.10848 D3 1.01451 0.00000 -0.00360 -0.00101 -0.00462 1.00990 D4 -1.10313 -0.00002 -0.00346 -0.00189 -0.00535 -1.10848 D5 0.94043 0.00000 -0.00366 -0.00181 -0.00546 0.93496 D6 3.05807 0.00002 -0.00380 -0.00093 -0.00473 3.05334 D7 1.01451 0.00000 -0.00360 -0.00101 -0.00462 1.00990 D8 3.05807 0.00002 -0.00380 -0.00093 -0.00473 3.05334 D9 -1.10747 0.00004 -0.00395 -0.00005 -0.00400 -1.11147 D10 -0.87155 -0.00004 -0.01315 -0.00008 -0.01323 -0.88478 D11 2.27905 0.00000 -0.01317 0.00091 -0.01226 2.26679 D12 -2.93833 -0.00002 -0.01228 -0.00015 -0.01243 -2.95076 D13 0.21226 0.00001 -0.01230 0.00084 -0.01146 0.20080 D14 1.23456 -0.00008 -0.01268 -0.00094 -0.01362 1.22094 D15 -1.89803 -0.00005 -0.01269 0.00004 -0.01265 -1.91068 D16 1.23456 -0.00008 -0.01268 -0.00094 -0.01362 1.22094 D17 -1.89803 -0.00005 -0.01269 0.00004 -0.01265 -1.91068 D18 -0.87155 -0.00004 -0.01315 -0.00008 -0.01323 -0.88478 D19 2.27905 0.00000 -0.01317 0.00091 -0.01226 2.26679 D20 -2.93833 -0.00002 -0.01228 -0.00015 -0.01243 -2.95076 D21 0.21226 0.00001 -0.01230 0.00084 -0.01146 0.20080 D22 -0.01800 -0.00001 0.00126 -0.00146 -0.00020 -0.01820 D23 3.12806 -0.00004 0.00008 -0.00046 -0.00038 3.12768 D24 3.13289 0.00003 0.00124 -0.00044 0.00080 3.13370 D25 -0.00423 0.00000 0.00006 0.00056 0.00062 -0.00361 D26 -0.01800 -0.00001 0.00126 -0.00146 -0.00020 -0.01820 D27 3.12806 -0.00004 0.00008 -0.00046 -0.00038 3.12768 D28 3.13289 0.00003 0.00124 -0.00044 0.00080 3.13370 D29 -0.00423 0.00000 0.00006 0.00056 0.00062 -0.00361 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.037227 0.001800 NO RMS Displacement 0.009596 0.001200 NO Predicted change in Energy=-2.357822D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151935 0.703852 1.386911 2 1 0 -1.324894 1.664904 1.860347 3 1 0 -0.080220 0.546412 1.331848 4 6 0 -1.774876 -0.402273 2.285459 5 1 0 -1.611151 -1.362359 1.806809 6 1 0 -1.256603 -0.411057 3.238196 7 6 0 -3.251571 -0.190198 2.517957 8 1 0 -3.890593 -0.344170 1.666451 9 6 0 -1.732280 0.706830 -0.006951 10 1 0 -2.753309 1.034351 -0.092675 11 6 0 -1.078574 0.331201 -1.086060 12 1 0 -0.055582 0.004256 -1.044363 13 1 0 -1.536216 0.338041 -2.057022 14 6 0 -3.779332 0.172263 3.668172 15 1 0 -3.176800 0.329270 4.544213 16 1 0 -4.835653 0.323700 3.784382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085208 0.000000 3 H 1.084616 1.754864 0.000000 4 C 1.555300 2.157875 2.163616 0.000000 5 H 2.157875 3.041238 2.492537 1.085208 0.000000 6 H 2.163616 2.492537 2.436142 1.084616 1.754864 7 C 2.546972 2.754258 3.465100 1.509854 2.137913 8 H 2.945631 3.264473 3.927345 2.205177 2.500453 9 C 1.509854 2.137913 2.132468 2.546972 2.754258 10 H 2.205177 2.500453 3.068022 2.945631 3.264473 11 C 2.501966 3.243570 2.624748 3.519937 3.394182 12 H 2.757266 3.578582 2.437400 3.769476 3.523722 13 H 3.484561 4.141377 3.694291 4.411594 4.222105 14 C 3.519937 3.394182 4.391108 2.501966 3.243570 15 H 3.769476 3.523722 4.467130 2.757266 3.578582 16 H 4.411594 4.222105 5.355247 3.484561 4.141377 6 7 8 9 10 6 H 0.000000 7 C 2.132468 0.000000 8 H 3.068022 1.075695 0.000000 9 C 3.465100 3.080270 2.926293 0.000000 10 H 3.927345 2.926293 2.507641 1.075695 0.000000 11 C 4.391108 4.240602 3.992479 1.316398 2.070258 12 H 4.467130 4.789810 4.709270 2.093120 3.040483 13 H 5.355247 4.914460 4.457887 2.092185 2.413466 14 C 2.624748 1.316398 2.070258 4.240602 3.992479 15 H 2.437400 2.093120 3.040483 4.789810 4.709270 16 H 3.694291 2.092185 2.413466 4.914460 4.457887 11 12 13 14 15 11 C 0.000000 12 H 1.074777 0.000000 13 H 1.073430 1.824601 0.000000 14 C 5.470107 6.008538 6.151170 0.000000 15 H 6.008538 6.409354 6.802051 1.074777 0.000000 16 H 6.151170 6.802051 6.708836 1.073430 1.824601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H10)] New FWG=C02 [X(C6H10)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612995 0.478515 0.747415 2 1 0 -1.515554 -0.124008 0.742091 3 1 0 -0.603418 1.058104 1.664136 4 6 0 0.612995 -0.478515 0.747415 5 1 0 1.515554 0.124008 0.742091 6 1 0 0.603418 -1.058104 1.664136 7 6 0 0.612995 -1.412888 -0.438589 8 1 0 0.805194 -0.961107 -1.395706 9 6 0 -0.612995 1.412888 -0.438589 10 1 0 -0.805194 0.961107 -1.395706 11 6 0 -0.386458 2.707613 -0.365975 12 1 0 -0.197448 3.198589 0.571235 13 1 0 -0.384039 3.332362 -1.238863 14 6 0 0.386458 -2.707613 -0.365975 15 1 0 0.197448 -3.198589 0.571235 16 1 0 0.384039 -3.332362 -1.238863 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9426370 1.6560268 1.5523801 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4662102489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Virtual (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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=4687257. An orbital has undefined symmetry, so N**3 symmetry is turned off. Density matrix breaks symmetry, PCut= 1.00D-04 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. Density matrix breaks symmetry, PCut= 1.00D-07 Density matrix has no symmetry -- integrals replicated. SCF Done: E(RHF) = -231.691530264 A.U. after 13 cycles Convg = 0.5892D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000047045 0.000039009 0.000042092 2 1 0.000015575 0.000019003 0.000006997 3 1 -0.000006609 -0.000003446 -0.000029881 4 6 0.000005892 -0.000034706 -0.000065326 5 1 0.000010805 -0.000021761 0.000007896 6 1 -0.000028164 0.000007081 0.000010249 7 6 0.000014433 0.000060533 -0.000004946 8 1 0.000013109 -0.000022837 0.000011222 9 6 -0.000006442 -0.000061368 0.000009459 10 1 0.000019728 0.000019404 0.000007318 11 6 0.000027273 0.000036825 -0.000023307 12 1 -0.000004142 -0.000014827 -0.000000673 13 1 -0.000001534 -0.000006388 -0.000001116 14 6 -0.000011834 -0.000038439 0.000032023 15 1 -0.000000328 0.000015295 -0.000001851 16 1 -0.000000716 0.000006623 -0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065326 RMS 0.000024790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000032738 RMS 0.000013433 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.33D-06 DEPred=-2.36D-06 R= 9.88D-01 SS= 1.41D+00 RLast= 4.62D-02 DXNew= 4.0363D+00 1.3870D-01 Trust test= 9.88D-01 RLast= 4.62D-02 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00186 0.00237 0.00328 0.01253 0.01741 Eigenvalues --- 0.02672 0.02681 0.02681 0.04001 0.04313 Eigenvalues --- 0.04588 0.05258 0.05359 0.09109 0.09369 Eigenvalues --- 0.12724 0.13087 0.14485 0.15670 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.19981 0.21990 Eigenvalues --- 0.22000 0.24742 0.27727 0.28519 0.29763 Eigenvalues --- 0.36644 0.37158 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37257 0.37719 Eigenvalues --- 0.53930 0.687511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.39540305D-08. DIIS coeffs: 0.77727 0.15542 0.05205 0.01567 -0.00041 Iteration 1 RMS(Cart)= 0.00081905 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 2.09D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05075 0.00002 -0.00002 0.00005 0.00003 2.05078 R2 2.04963 0.00000 0.00001 -0.00002 0.00000 2.04962 R3 2.93909 0.00001 0.00018 -0.00016 0.00002 2.93911 R4 2.85321 -0.00001 -0.00004 0.00003 -0.00001 2.85320 R5 2.05075 0.00002 -0.00002 0.00005 0.00003 2.05078 R6 2.04963 0.00000 0.00001 -0.00002 0.00000 2.04962 R7 2.85321 -0.00001 -0.00004 0.00003 -0.00001 2.85320 R8 2.03277 -0.00001 -0.00004 0.00001 -0.00002 2.03275 R9 2.48763 0.00003 0.00000 0.00004 0.00004 2.48768 R10 2.03277 -0.00001 -0.00004 0.00001 -0.00002 2.03275 R11 2.48763 0.00003 0.00000 0.00004 0.00004 2.48768 R12 2.03103 0.00000 -0.00001 0.00001 0.00001 2.03104 R13 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R14 2.03103 0.00000 -0.00001 0.00001 0.00001 2.03104 R15 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 A1 1.88408 0.00000 0.00012 -0.00013 -0.00002 1.88406 A2 1.89015 0.00000 -0.00002 0.00020 0.00019 1.89033 A3 1.91744 0.00000 0.00015 -0.00001 0.00014 1.91758 A4 1.89849 0.00000 -0.00017 0.00010 -0.00007 1.89842 A5 1.91051 -0.00003 -0.00018 -0.00012 -0.00031 1.91021 A6 1.96146 0.00002 0.00010 -0.00004 0.00006 1.96152 A7 1.89015 0.00000 -0.00002 0.00020 0.00019 1.89033 A8 1.89849 0.00000 -0.00017 0.00010 -0.00007 1.89842 A9 1.96146 0.00002 0.00010 -0.00004 0.00006 1.96152 A10 1.88408 0.00000 0.00012 -0.00013 -0.00002 1.88406 A11 1.91744 0.00000 0.00015 -0.00001 0.00014 1.91758 A12 1.91051 -0.00003 -0.00018 -0.00012 -0.00031 1.91021 A13 2.02529 -0.00001 0.00011 -0.00019 -0.00008 2.02521 A14 2.17163 0.00001 -0.00010 0.00014 0.00003 2.17167 A15 2.08622 0.00001 0.00000 0.00005 0.00005 2.08627 A16 2.02529 -0.00001 0.00011 -0.00019 -0.00008 2.02521 A17 2.17163 0.00001 -0.00010 0.00014 0.00003 2.17167 A18 2.08622 0.00001 0.00000 0.00005 0.00005 2.08627 A19 2.12664 0.00000 -0.00002 0.00005 0.00002 2.12666 A20 2.12699 0.00000 -0.00001 0.00002 0.00001 2.12700 A21 2.02954 0.00000 0.00003 -0.00006 -0.00003 2.02951 A22 2.12664 0.00000 -0.00002 0.00005 0.00002 2.12666 A23 2.12699 0.00000 -0.00001 0.00002 0.00001 2.12700 A24 2.02954 0.00000 0.00003 -0.00006 -0.00003 2.02951 D1 3.13126 0.00001 0.00095 0.00005 0.00099 3.13225 D2 -1.10848 0.00002 0.00098 0.00006 0.00104 -1.10744 D3 1.00990 -0.00001 0.00070 -0.00006 0.00065 1.01054 D4 -1.10848 0.00002 0.00098 0.00006 0.00104 -1.10744 D5 0.93496 0.00002 0.00102 0.00007 0.00108 0.93605 D6 3.05334 0.00000 0.00074 -0.00005 0.00069 3.05403 D7 1.00990 -0.00001 0.00070 -0.00006 0.00065 1.01054 D8 3.05334 0.00000 0.00074 -0.00005 0.00069 3.05403 D9 -1.11147 -0.00003 0.00046 -0.00016 0.00030 -1.11117 D10 -0.88478 0.00000 0.00108 -0.00010 0.00098 -0.88379 D11 2.26679 -0.00002 0.00091 -0.00073 0.00018 2.26697 D12 -2.95076 0.00001 0.00096 0.00015 0.00110 -2.94966 D13 0.20080 0.00000 0.00079 -0.00048 0.00030 0.20111 D14 1.22094 0.00002 0.00123 0.00013 0.00136 1.22229 D15 -1.91068 0.00001 0.00106 -0.00050 0.00056 -1.91012 D16 1.22094 0.00002 0.00123 0.00013 0.00136 1.22229 D17 -1.91068 0.00001 0.00106 -0.00050 0.00056 -1.91012 D18 -0.88478 0.00000 0.00108 -0.00010 0.00098 -0.88379 D19 2.26679 -0.00002 0.00091 -0.00073 0.00018 2.26697 D20 -2.95076 0.00001 0.00096 0.00015 0.00110 -2.94966 D21 0.20080 0.00000 0.00079 -0.00048 0.00030 0.20111 D22 -0.01820 0.00002 0.00014 0.00071 0.00085 -0.01734 D23 3.12768 0.00000 0.00003 0.00013 0.00016 3.12784 D24 3.13370 0.00000 -0.00004 0.00006 0.00003 3.13372 D25 -0.00361 -0.00001 -0.00014 -0.00052 -0.00066 -0.00427 D26 -0.01820 0.00002 0.00014 0.00071 0.00085 -0.01734 D27 3.12768 0.00000 0.00003 0.00013 0.00016 3.12784 D28 3.13370 0.00000 -0.00004 0.00006 0.00003 3.13372 D29 -0.00361 -0.00001 -0.00014 -0.00052 -0.00066 -0.00427 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003349 0.001800 NO RMS Displacement 0.000819 0.001200 YES Predicted change in Energy=-1.109310D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151868 0.703928 1.387040 2 1 0 -1.324368 1.664968 1.860709 3 1 0 -0.080220 0.546192 1.331567 4 6 0 -1.774744 -0.402369 2.285441 5 1 0 -1.610589 -1.362537 1.807062 6 1 0 -1.256807 -0.410815 3.238362 7 6 0 -3.251498 -0.190625 2.517829 8 1 0 -3.890468 -0.345942 1.666543 9 6 0 -1.732285 0.707249 -0.006785 10 1 0 -2.752889 1.036066 -0.092460 11 6 0 -1.078869 0.331286 -1.085980 12 1 0 -0.056290 0.003038 -1.044298 13 1 0 -1.536539 0.338544 -2.056929 14 6 0 -3.779427 0.172220 3.667873 15 1 0 -3.176910 0.330573 4.543686 16 1 0 -4.835816 0.323248 3.784014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085226 0.000000 3 H 1.084615 1.754866 0.000000 4 C 1.555311 2.158036 2.163575 0.000000 5 H 2.158036 3.041477 2.492262 1.085226 0.000000 6 H 2.163575 2.492262 2.436408 1.084615 1.754866 7 C 2.547029 2.754789 3.465130 1.509849 2.138025 8 H 2.946231 3.265935 3.927608 2.205109 2.500211 9 C 1.509849 2.138025 2.132240 2.547029 2.754789 10 H 2.205109 2.500211 3.067734 2.946231 3.265935 11 C 2.502003 3.243756 2.624504 3.519798 3.394327 12 H 2.757344 3.578980 2.437279 3.768900 3.522910 13 H 3.484595 4.141534 3.694035 4.411561 4.222509 14 C 3.519798 3.394327 4.391163 2.502003 3.243756 15 H 3.768900 3.522910 4.466956 2.757344 3.578980 16 H 4.411561 4.222509 5.355362 3.484595 4.141534 6 7 8 9 10 6 H 0.000000 7 C 2.132240 0.000000 8 H 3.067734 1.075683 0.000000 9 C 3.465130 3.080237 2.926942 0.000000 10 H 3.927608 2.926942 2.509606 1.075683 0.000000 11 C 4.391163 4.240301 3.992507 1.316421 2.070300 12 H 4.466956 4.789114 4.708648 2.093157 3.040525 13 H 5.355362 4.914216 4.457998 2.092212 2.413542 14 C 2.624504 1.316421 2.070300 4.240301 3.992507 15 H 2.437279 2.093157 3.040525 4.789114 4.708648 16 H 3.694035 2.092212 2.413542 4.914216 4.457998 11 12 13 14 15 11 C 0.000000 12 H 1.074780 0.000000 13 H 1.073432 1.824589 0.000000 14 C 5.469683 6.007905 6.150737 0.000000 15 H 6.007905 6.408676 6.801397 1.074780 0.000000 16 H 6.150737 6.801397 6.708359 1.073432 1.824589 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.482944 0.609519 0.747545 2 1 0 -1.502176 0.236882 0.742734 3 1 0 -0.336590 1.170781 1.664035 4 6 0 0.482944 -0.609519 0.747545 5 1 0 1.502176 -0.236882 0.742734 6 1 0 0.336590 -1.170781 1.664035 7 6 0 0.262924 -1.517510 -0.438535 8 1 0 0.557545 -1.124133 -1.395376 9 6 0 -0.262924 1.517510 -0.438535 10 1 0 -0.557545 1.124133 -1.395376 11 6 0 0.262924 2.722174 -0.366184 12 1 0 0.563691 3.154367 0.570779 13 1 0 0.412202 3.328755 -1.239128 14 6 0 -0.262924 -2.722174 -0.366184 15 1 0 -0.563691 -3.154367 0.570779 16 1 0 -0.412202 -3.328755 -1.239128 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9386576 1.6561901 1.5525554 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4655146715 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.691530349 A.U. after 11 cycles Convg = 0.4614D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000828 -0.000023974 0.000012569 2 1 -0.000003536 -0.000004551 -0.000004161 3 1 0.000004197 0.000000443 -0.000000648 4 6 0.000014860 0.000022334 -0.000003711 5 1 -0.000004600 0.000005401 -0.000000433 6 1 0.000001496 -0.000001038 0.000003862 7 6 -0.000015929 -0.000026986 0.000010321 8 1 -0.000001383 0.000006058 0.000000569 9 6 0.000004978 0.000028131 -0.000016504 10 1 -0.000001167 -0.000005792 -0.000002009 11 6 -0.000009961 -0.000024045 0.000011960 12 1 0.000001656 0.000008429 0.000000532 13 1 0.000000096 0.000006462 0.000000657 14 6 0.000008916 0.000024154 -0.000012550 15 1 -0.000000039 -0.000008598 0.000000381 16 1 -0.000000410 -0.000006429 -0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028131 RMS 0.000010928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013145 RMS 0.000004689 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -8.48D-08 DEPred=-1.11D-07 R= 7.65D-01 Trust test= 7.65D-01 RLast= 4.22D-03 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00180 0.00237 0.00329 0.01253 0.02136 Eigenvalues --- 0.02681 0.02681 0.02705 0.04000 0.04456 Eigenvalues --- 0.04830 0.05295 0.05358 0.09110 0.09179 Eigenvalues --- 0.12725 0.13124 0.14580 0.15653 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.20004 0.21990 Eigenvalues --- 0.22000 0.24343 0.27482 0.28519 0.29692 Eigenvalues --- 0.36666 0.37204 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37257 0.37780 Eigenvalues --- 0.53930 0.693241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.71662 0.23561 0.04040 0.00601 0.00136 Iteration 1 RMS(Cart)= 0.00020374 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 6.32D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05078 -0.00001 -0.00001 0.00000 -0.00001 2.05077 R2 2.04962 0.00000 0.00000 0.00000 0.00001 2.04963 R3 2.93911 -0.00001 0.00003 -0.00006 -0.00003 2.93908 R4 2.85320 0.00001 -0.00001 0.00003 0.00002 2.85322 R5 2.05078 -0.00001 -0.00001 0.00000 -0.00001 2.05077 R6 2.04962 0.00000 0.00000 0.00000 0.00001 2.04963 R7 2.85320 0.00001 -0.00001 0.00003 0.00002 2.85322 R8 2.03275 0.00000 0.00000 0.00000 0.00000 2.03274 R9 2.48768 -0.00001 -0.00001 0.00000 -0.00001 2.48767 R10 2.03275 0.00000 0.00000 0.00000 0.00000 2.03274 R11 2.48768 -0.00001 -0.00001 0.00000 -0.00001 2.48767 R12 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R13 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R14 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R15 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 A1 1.88406 0.00000 0.00003 -0.00002 0.00001 1.88407 A2 1.89033 0.00000 -0.00006 0.00004 -0.00002 1.89032 A3 1.91758 -0.00001 -0.00002 -0.00002 -0.00003 1.91755 A4 1.89842 0.00000 -0.00002 0.00004 0.00001 1.89843 A5 1.91021 0.00000 0.00006 -0.00006 0.00000 1.91021 A6 1.96152 0.00001 0.00000 0.00002 0.00002 1.96154 A7 1.89033 0.00000 -0.00006 0.00004 -0.00002 1.89032 A8 1.89842 0.00000 -0.00002 0.00004 0.00001 1.89843 A9 1.96152 0.00001 0.00000 0.00002 0.00002 1.96154 A10 1.88406 0.00000 0.00003 -0.00002 0.00001 1.88407 A11 1.91758 -0.00001 -0.00002 -0.00002 -0.00003 1.91755 A12 1.91021 0.00000 0.00006 -0.00006 0.00000 1.91021 A13 2.02521 0.00001 0.00004 -0.00002 0.00001 2.02523 A14 2.17167 -0.00001 -0.00003 0.00001 -0.00002 2.17165 A15 2.08627 0.00000 -0.00001 0.00001 0.00000 2.08627 A16 2.02521 0.00001 0.00004 -0.00002 0.00001 2.02523 A17 2.17167 -0.00001 -0.00003 0.00001 -0.00002 2.17165 A18 2.08627 0.00000 -0.00001 0.00001 0.00000 2.08627 A19 2.12666 0.00000 -0.00001 0.00001 0.00000 2.12666 A20 2.12700 0.00000 0.00000 -0.00001 -0.00001 2.12699 A21 2.02951 0.00000 0.00001 0.00000 0.00001 2.02952 A22 2.12666 0.00000 -0.00001 0.00001 0.00000 2.12666 A23 2.12700 0.00000 0.00000 -0.00001 -0.00001 2.12699 A24 2.02951 0.00000 0.00001 0.00000 0.00001 2.02952 D1 3.13225 0.00000 -0.00005 0.00018 0.00013 3.13238 D2 -1.10744 0.00000 -0.00006 0.00020 0.00014 -1.10730 D3 1.01054 0.00000 0.00001 0.00016 0.00017 1.01071 D4 -1.10744 0.00000 -0.00006 0.00020 0.00014 -1.10730 D5 0.93605 0.00000 -0.00006 0.00022 0.00016 0.93620 D6 3.05403 0.00000 0.00000 0.00018 0.00018 3.05422 D7 1.01054 0.00000 0.00001 0.00016 0.00017 1.01071 D8 3.05403 0.00000 0.00000 0.00018 0.00018 3.05422 D9 -1.11117 0.00000 0.00006 0.00014 0.00021 -1.11096 D10 -0.88379 0.00000 0.00015 -0.00004 0.00011 -0.88368 D11 2.26697 0.00000 0.00034 0.00001 0.00035 2.26732 D12 -2.94966 0.00000 0.00009 0.00003 0.00012 -2.94954 D13 0.20111 0.00000 0.00028 0.00008 0.00036 0.20146 D14 1.22229 0.00000 0.00007 0.00001 0.00008 1.22238 D15 -1.91012 0.00000 0.00026 0.00006 0.00032 -1.90980 D16 1.22229 0.00000 0.00007 0.00001 0.00008 1.22238 D17 -1.91012 0.00000 0.00026 0.00006 0.00032 -1.90980 D18 -0.88379 0.00000 0.00015 -0.00004 0.00011 -0.88368 D19 2.26697 0.00000 0.00034 0.00001 0.00035 2.26732 D20 -2.94966 0.00000 0.00009 0.00003 0.00012 -2.94954 D21 0.20111 0.00000 0.00028 0.00008 0.00036 0.20146 D22 -0.01734 -0.00001 -0.00022 -0.00008 -0.00030 -0.01765 D23 3.12784 0.00000 -0.00004 0.00004 0.00000 3.12785 D24 3.13372 0.00000 -0.00003 -0.00003 -0.00006 3.13367 D25 -0.00427 0.00001 0.00016 0.00009 0.00025 -0.00402 D26 -0.01734 -0.00001 -0.00022 -0.00008 -0.00030 -0.01765 D27 3.12784 0.00000 -0.00004 0.00004 0.00000 3.12785 D28 3.13372 0.00000 -0.00003 -0.00003 -0.00006 3.13367 D29 -0.00427 0.00001 0.00016 0.00009 0.00025 -0.00402 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000588 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-9.428645D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0852 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0846 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5553 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5098 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0852 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0846 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5098 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0757 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3164 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0757 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3164 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0748 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9486 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3082 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.8693 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7715 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.4467 -DE/DX = 0.0 ! ! A6 A(4,1,9) 112.3868 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3082 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.7715 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.3868 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.9486 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.8693 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.4467 -DE/DX = 0.0 ! ! A13 A(4,7,8) 116.036 -DE/DX = 0.0 ! ! A14 A(4,7,14) 124.4273 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.5346 -DE/DX = 0.0 ! ! A16 A(1,9,10) 116.036 -DE/DX = 0.0 ! ! A17 A(1,9,11) 124.4273 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.5346 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8489 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8683 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.2825 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8489 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8683 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2825 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.4649 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -63.4518 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 57.8998 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -63.4518 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 53.6316 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 174.9832 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 57.8998 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 174.9832 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) -63.6652 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -50.6377 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 129.888 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -169.003 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) 11.5227 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 70.0323 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -109.442 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 70.0323 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) -109.442 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -50.6377 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) 129.888 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -169.003 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) 11.5227 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) -0.9938 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) 179.2123 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 179.5491 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -0.2448 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) -0.9938 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) 179.2123 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 179.5491 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.2448 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.151868 0.703928 1.387040 2 1 0 -1.324368 1.664968 1.860709 3 1 0 -0.080220 0.546192 1.331567 4 6 0 -1.774744 -0.402369 2.285441 5 1 0 -1.610589 -1.362537 1.807062 6 1 0 -1.256807 -0.410815 3.238362 7 6 0 -3.251498 -0.190625 2.517829 8 1 0 -3.890468 -0.345942 1.666543 9 6 0 -1.732285 0.707249 -0.006785 10 1 0 -2.752889 1.036066 -0.092460 11 6 0 -1.078869 0.331286 -1.085980 12 1 0 -0.056290 0.003038 -1.044298 13 1 0 -1.536539 0.338544 -2.056929 14 6 0 -3.779427 0.172220 3.667873 15 1 0 -3.176910 0.330573 4.543686 16 1 0 -4.835816 0.323248 3.784014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085226 0.000000 3 H 1.084615 1.754866 0.000000 4 C 1.555311 2.158036 2.163575 0.000000 5 H 2.158036 3.041477 2.492262 1.085226 0.000000 6 H 2.163575 2.492262 2.436408 1.084615 1.754866 7 C 2.547029 2.754789 3.465130 1.509849 2.138025 8 H 2.946231 3.265935 3.927608 2.205109 2.500211 9 C 1.509849 2.138025 2.132240 2.547029 2.754789 10 H 2.205109 2.500211 3.067734 2.946231 3.265935 11 C 2.502003 3.243756 2.624504 3.519798 3.394327 12 H 2.757344 3.578980 2.437279 3.768900 3.522910 13 H 3.484595 4.141534 3.694035 4.411561 4.222509 14 C 3.519798 3.394327 4.391163 2.502003 3.243756 15 H 3.768900 3.522910 4.466956 2.757344 3.578980 16 H 4.411561 4.222509 5.355362 3.484595 4.141534 6 7 8 9 10 6 H 0.000000 7 C 2.132240 0.000000 8 H 3.067734 1.075683 0.000000 9 C 3.465130 3.080237 2.926942 0.000000 10 H 3.927608 2.926942 2.509606 1.075683 0.000000 11 C 4.391163 4.240301 3.992507 1.316421 2.070300 12 H 4.466956 4.789114 4.708648 2.093157 3.040525 13 H 5.355362 4.914216 4.457998 2.092212 2.413542 14 C 2.624504 1.316421 2.070300 4.240301 3.992507 15 H 2.437279 2.093157 3.040525 4.789114 4.708648 16 H 3.694035 2.092212 2.413542 4.914216 4.457998 11 12 13 14 15 11 C 0.000000 12 H 1.074780 0.000000 13 H 1.073432 1.824589 0.000000 14 C 5.469683 6.007905 6.150737 0.000000 15 H 6.007905 6.408676 6.801397 1.074780 0.000000 16 H 6.150737 6.801397 6.708359 1.073432 1.824589 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.482944 0.609519 0.747545 2 1 0 -1.502176 0.236882 0.742734 3 1 0 -0.336590 1.170781 1.664035 4 6 0 0.482944 -0.609519 0.747545 5 1 0 1.502176 -0.236882 0.742734 6 1 0 0.336590 -1.170781 1.664035 7 6 0 0.262924 -1.517510 -0.438535 8 1 0 0.557545 -1.124133 -1.395376 9 6 0 -0.262924 1.517510 -0.438535 10 1 0 -0.557545 1.124133 -1.395376 11 6 0 0.262924 2.722174 -0.366184 12 1 0 0.563691 3.154367 0.570779 13 1 0 0.412202 3.328755 -1.239128 14 6 0 -0.262924 -2.722174 -0.366184 15 1 0 -0.563691 -3.154367 0.570779 16 1 0 -0.412202 -3.328755 -1.239128 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9386576 1.6561901 1.5525554 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73717 -0.65878 -0.64044 -0.61205 Alpha occ. eigenvalues -- -0.56500 -0.55839 -0.53460 -0.50903 -0.47433 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35204 Alpha virt. eigenvalues -- 0.18511 0.18929 0.28323 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32005 0.33533 0.34622 0.36223 0.37546 Alpha virt. eigenvalues -- 0.38047 0.39774 0.45085 0.49786 0.52815 Alpha virt. eigenvalues -- 0.58397 0.61659 0.85082 0.89125 0.94311 Alpha virt. eigenvalues -- 0.94644 0.98750 1.01037 1.02240 1.03406 Alpha virt. eigenvalues -- 1.09216 1.09386 1.11381 1.11961 1.13216 Alpha virt. eigenvalues -- 1.19801 1.20941 1.28287 1.30803 1.33160 Alpha virt. eigenvalues -- 1.34871 1.37779 1.39429 1.41412 1.43200 Alpha virt. eigenvalues -- 1.43665 1.45674 1.63142 1.64855 1.67815 Alpha virt. eigenvalues -- 1.72743 1.76911 1.99122 2.09026 2.35750 Alpha virt. eigenvalues -- 2.49753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.452929 0.382232 0.391617 0.249695 -0.048023 -0.039389 2 H 0.382232 0.503018 -0.022053 -0.048023 0.003400 -0.000590 3 H 0.391617 -0.022053 0.496403 -0.039389 -0.000590 -0.002239 4 C 0.249695 -0.048023 -0.039389 5.452929 0.382232 0.391617 5 H -0.048023 0.003400 -0.000590 0.382232 0.503018 -0.022053 6 H -0.039389 -0.000590 -0.002239 0.391617 -0.022053 0.496403 7 C -0.089717 -0.000135 0.003776 0.269555 -0.046026 -0.050741 8 H -0.000601 0.000242 -0.000032 -0.038324 -0.000701 0.002159 9 C 0.269555 -0.046026 -0.050741 -0.089717 -0.000135 0.003776 10 H -0.038324 -0.000701 0.002159 -0.000601 0.000242 -0.000032 11 C -0.081021 0.001475 0.001130 0.000615 0.001358 -0.000035 12 H -0.001877 0.000056 0.002309 0.000052 0.000085 -0.000002 13 H 0.002588 -0.000060 0.000060 -0.000067 -0.000012 0.000001 14 C 0.000615 0.001358 -0.000035 -0.081021 0.001475 0.001130 15 H 0.000052 0.000085 -0.000002 -0.001877 0.000056 0.002309 16 H -0.000067 -0.000012 0.000001 0.002588 -0.000060 0.000060 7 8 9 10 11 12 1 C -0.089717 -0.000601 0.269555 -0.038324 -0.081021 -0.001877 2 H -0.000135 0.000242 -0.046026 -0.000701 0.001475 0.000056 3 H 0.003776 -0.000032 -0.050741 0.002159 0.001130 0.002309 4 C 0.269555 -0.038324 -0.089717 -0.000601 0.000615 0.000052 5 H -0.046026 -0.000701 -0.000135 0.000242 0.001358 0.000085 6 H -0.050741 0.002159 0.003776 -0.000032 -0.000035 -0.000002 7 C 5.292914 0.398313 0.000239 0.001726 0.000114 0.000000 8 H 0.398313 0.454063 0.001726 0.000276 0.000110 0.000000 9 C 0.000239 0.001726 5.292914 0.398313 0.541328 -0.054864 10 H 0.001726 0.000276 0.398313 0.454063 -0.041779 0.002280 11 C 0.000114 0.000110 0.541328 -0.041779 5.196540 0.399738 12 H 0.000000 0.000000 -0.054864 0.002280 0.399738 0.469889 13 H 0.000002 -0.000002 -0.051307 -0.001997 0.396483 -0.021693 14 C 0.541328 -0.041779 0.000114 0.000110 0.000000 0.000000 15 H -0.054864 0.002280 0.000000 0.000000 0.000000 0.000000 16 H -0.051307 -0.001997 0.000002 -0.000002 0.000000 0.000000 13 14 15 16 1 C 0.002588 0.000615 0.000052 -0.000067 2 H -0.000060 0.001358 0.000085 -0.000012 3 H 0.000060 -0.000035 -0.000002 0.000001 4 C -0.000067 -0.081021 -0.001877 0.002588 5 H -0.000012 0.001475 0.000056 -0.000060 6 H 0.000001 0.001130 0.002309 0.000060 7 C 0.000002 0.541328 -0.054864 -0.051307 8 H -0.000002 -0.041779 0.002280 -0.001997 9 C -0.051307 0.000114 0.000000 0.000002 10 H -0.001997 0.000110 0.000000 -0.000002 11 C 0.396483 0.000000 0.000000 0.000000 12 H -0.021693 0.000000 0.000000 0.000000 13 H 0.466162 0.000000 0.000000 0.000000 14 C 0.000000 5.196540 0.399738 0.396483 15 H 0.000000 0.399738 0.469889 -0.021693 16 H 0.000000 0.396483 -0.021693 0.466162 Mulliken atomic charges: 1 1 C -0.450265 2 H 0.225735 3 H 0.217627 4 C -0.450265 5 H 0.225735 6 H 0.217627 7 C -0.215176 8 H 0.224265 9 C -0.215176 10 H 0.224265 11 C -0.416057 12 H 0.204028 13 H 0.209842 14 C -0.416057 15 H 0.204028 16 H 0.209842 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006902 4 C -0.006902 7 C 0.009089 9 C 0.009089 11 C -0.002187 14 C -0.002187 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.9046 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1281 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.4181 YY= -38.9457 ZZ= -36.5656 XY= 2.2411 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4416 YY= 0.0308 ZZ= 2.4108 XY= 2.2411 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6797 XYY= 0.0000 XXY= 0.0000 XXZ= 1.3302 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5229 XYZ= 0.7031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.6510 YYYY= -857.5126 ZZZZ= -147.2851 XXXY= -8.5588 XXXZ= 0.0000 YYYX= 27.5428 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -178.7659 XXZZ= -42.6694 YYZZ= -156.4145 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.8111 N-N= 2.164655146715D+02 E-N=-9.711179890374D+02 KE= 2.312814637014D+02 Symmetry A KE= 1.167039717727D+02 Symmetry B KE= 1.145774919286D+02 1|1|UNPC-CH-LAPTOP-01|FOpt|RHF|3-21G|C6H10|KMT07|10-Feb-2010|0||# opt hf/3-21g geom=connectivity||khaiming_react_gauche||0,1|C,-1.1518681977 ,0.703927597,1.3870401938|H,-1.3243679401,1.6649678366,1.8607085286|H, -0.0802195821,0.5461915457,1.3315674402|C,-1.7747442727,-0.4023688835, 2.2854411623|H,-1.6105890382,-1.3625367506,1.8070616888|H,-1.256806609 6,-0.4108153639,3.2383618714|C,-3.25149842,-0.1906246908,2.517829122|H ,-3.8904678443,-0.3459423195,1.6665430538|C,-1.7322852419,0.7072493753 ,-0.0067846155|H,-2.7528892967,1.0360663138,-0.0924598469|C,-1.0788691 909,0.3312859416,-1.0859803734|H,-0.0562902742,0.0030376008,-1.0442984 372|H,-1.5365394614,0.3385439398,-2.0569292109|C,-3.7794269861,0.17221 97142,3.6678725516|H,-3.1769103491,0.3305732234,4.5436863824|H,-4.8358 160382,0.3232483184,3.784014411||Version=IA32W-G09RevA.02|State=1-A|HF =-231.6915303|RMSD=4.614e-009|RMSF=1.093e-005|Dipole=0.0437093,-0.0045 696,0.0246774|Quadrupole=1.3253042,-2.1674982,0.842194,-0.9923874,0.64 35708,1.0244823|PG=C02 [X(C6H10)]||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 2 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 10 17:41:24 2010.