Entering Link 1 = C:\G09W\l1.exe PID= 3652. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %mem=250MB %chk=H:\yr 3\computational lab\Module_3\cope rearrangement\Hexadiene_gauche_reac t_1st_opt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -3.37705 -1.42623 0. H -2.84389 -2.35393 0. H -4.44705 -1.42623 0. C -2.70177 -0.25125 0. H -3.23494 0.67645 0. C -1.16177 -0.25125 0. H -0.80511 -0.75549 0.87375 H -0.80511 -0.75582 -0.87355 C -0.64844 1.20067 -0.00028 H 0.12298 1.3061 -0.73424 H -0.25656 1.44061 0.96603 C -1.8094 2.15554 -0.33498 H -2.78646 1.76174 -0.52253 C -1.59779 3.49287 -0.39277 H -0.62294 3.89255 -0.20617 H -2.40836 4.15134 -0.62581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -60.0111 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 59.9889 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 179.9889 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 119.9889 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -120.0111 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -0.0111 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -133.32 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 106.68 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -13.32 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 106.68 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -13.32 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -133.32 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -13.32 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -133.32 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 106.68 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -0.0368 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 179.9632 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 119.9632 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -60.0368 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -120.0368 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 59.9632 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.377049 -1.426229 0.000000 2 1 0 -2.843885 -2.353934 0.000000 3 1 0 -4.447049 -1.426229 0.000000 4 6 0 -2.701775 -0.251252 0.000000 5 1 0 -3.234939 0.676453 0.000000 6 6 0 -1.161775 -0.251252 0.000000 7 1 0 -0.805109 -0.755486 0.873749 8 1 0 -0.805108 -0.755824 -0.873554 9 6 0 -0.648442 1.200674 -0.000281 10 1 0 0.122978 1.306095 -0.734242 11 1 0 -0.256559 1.440612 0.966030 12 6 0 -1.809395 2.155539 -0.334975 13 1 0 -2.786455 1.761742 -0.522533 14 6 0 -1.597794 3.492869 -0.392771 15 1 0 -0.622943 3.892550 -0.206170 16 1 0 -2.408357 4.151339 -0.625805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 2.797894 2.734060 3.804874 2.148263 2.952619 8 H 2.797753 2.733801 3.804770 2.148263 2.952726 9 C 3.787601 4.177944 4.618445 2.514809 2.639086 10 H 4.500544 4.768355 5.374929 3.308122 3.494448 11 H 4.346200 4.693192 5.168385 3.126451 3.223026 12 C 3.924132 4.638721 4.460773 2.588667 2.081365 13 H 3.284053 4.149112 3.632324 2.081432 1.285314 14 C 5.245717 5.991004 5.698250 3.923199 3.281267 15 H 5.993082 6.632772 6.554061 4.640598 4.148290 16 H 5.695548 6.549801 5.971362 4.456516 3.626252 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.774364 2.265450 1.070000 0.000000 11 H 2.148263 2.265451 2.917071 1.070000 1.747303 12 C 2.514809 3.308122 3.126451 1.540000 2.148263 13 H 2.639086 3.494535 3.222901 2.271265 2.952497 14 C 3.789832 4.503437 4.348666 2.511867 2.803505 15 H 4.183772 4.775317 4.699571 2.699859 2.743174 16 H 4.618269 5.375500 5.168369 3.492135 3.809833 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.952849 1.070000 0.000000 14 C 2.803036 1.355200 2.103938 0.000000 15 H 2.742315 2.107479 3.053066 1.070000 0.000000 16 H 3.809490 2.103938 2.421527 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.622310 -0.662755 0.000013 2 1 0 -3.311410 0.142603 0.146442 3 1 0 -2.985242 -1.665289 -0.090012 4 6 0 -1.291446 -0.417379 -0.071817 5 1 0 -0.602347 -1.222736 -0.218246 6 6 0 -0.769096 1.025522 0.057751 7 1 0 -1.186356 1.627300 -0.722414 8 1 0 -1.055890 1.424667 1.008189 9 6 0 0.766565 1.027840 -0.057748 10 1 0 1.182015 1.630706 0.722543 11 1 0 1.052158 1.428044 -1.008102 12 6 0 1.293246 -0.413513 0.071518 13 1 0 0.606599 -1.220919 0.218190 14 6 0 2.623407 -0.662800 0.000144 15 1 0 3.314894 0.140486 -0.146410 16 1 0 2.983387 -1.666354 0.090656 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2136637 1.8809827 1.5632355 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0526871054 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.637283821 A.U. after 11 cycles Convg = 0.5068D-08 -V/T = 2.0015 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17141 -11.17125 -11.16559 -11.16522 -11.15800 Alpha occ. eigenvalues -- -11.15796 -1.10126 -1.03365 -0.97441 -0.85435 Alpha occ. eigenvalues -- -0.81877 -0.72190 -0.65385 -0.63448 -0.60883 Alpha occ. eigenvalues -- -0.60078 -0.54043 -0.52148 -0.52028 -0.47619 Alpha occ. eigenvalues -- -0.44695 -0.35937 -0.34150 Alpha virt. eigenvalues -- 0.15096 0.19903 0.26410 0.29989 0.30118 Alpha virt. eigenvalues -- 0.32593 0.32979 0.35038 0.36531 0.37461 Alpha virt. eigenvalues -- 0.43407 0.43593 0.47093 0.50181 0.53473 Alpha virt. eigenvalues -- 0.58686 0.61454 0.88457 0.92062 0.93195 Alpha virt. eigenvalues -- 0.98019 1.01109 1.01570 1.03098 1.03667 Alpha virt. eigenvalues -- 1.08510 1.09782 1.10482 1.13192 1.15352 Alpha virt. eigenvalues -- 1.19950 1.21878 1.32172 1.32786 1.35282 Alpha virt. eigenvalues -- 1.35615 1.38997 1.41295 1.43337 1.43450 Alpha virt. eigenvalues -- 1.43994 1.47783 1.62304 1.65552 1.68952 Alpha virt. eigenvalues -- 1.74331 1.86992 2.03234 2.04748 2.13355 Alpha virt. eigenvalues -- 2.72232 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.210524 0.401359 0.396194 0.538892 -0.039298 -0.086378 2 H 0.401359 0.466422 -0.019247 -0.055859 0.001951 -0.001179 3 H 0.396194 -0.019247 0.464548 -0.052281 -0.000699 0.002475 4 C 0.538892 -0.055859 -0.052281 5.364598 0.408606 0.276320 5 H -0.039298 0.001951 -0.000699 0.408606 0.458646 -0.031228 6 C -0.086378 -0.001179 0.002475 0.276320 -0.031228 5.461241 7 H -0.002200 0.000605 -0.000010 -0.045567 0.001038 0.392631 8 H -0.002138 0.000733 -0.000016 -0.045763 0.001589 0.390439 9 C 0.003986 0.000029 -0.000073 -0.070616 -0.006294 0.211157 10 H -0.000065 -0.000001 0.000001 0.003365 0.000179 -0.040868 11 H -0.000063 -0.000002 0.000001 0.002290 0.000173 -0.042187 12 C 0.001274 -0.000033 0.000017 -0.060685 -0.024107 -0.070573 13 H 0.001478 -0.000026 -0.000011 -0.024223 -0.006425 -0.006326 14 C -0.000016 0.000000 0.000000 0.001284 0.001485 0.003931 15 H 0.000000 0.000000 0.000000 -0.000033 -0.000026 0.000026 16 H 0.000000 0.000000 0.000000 0.000018 -0.000011 -0.000073 7 8 9 10 11 12 1 C -0.002200 -0.002138 0.003986 -0.000065 -0.000063 0.001274 2 H 0.000605 0.000733 0.000029 -0.000001 -0.000002 -0.000033 3 H -0.000010 -0.000016 -0.000073 0.000001 0.000001 0.000017 4 C -0.045567 -0.045763 -0.070616 0.003365 0.002290 -0.060685 5 H 0.001038 0.001589 -0.006294 0.000179 0.000173 -0.024107 6 C 0.392631 0.390439 0.211157 -0.040868 -0.042187 -0.070573 7 H 0.478207 -0.021629 -0.040854 0.001216 -0.004503 0.003362 8 H -0.021629 0.481474 -0.042171 -0.004502 0.002348 0.002283 9 C -0.040854 -0.042171 5.460711 0.392598 0.390425 0.276004 10 H 0.001216 -0.004502 0.392598 0.478144 -0.021580 -0.045579 11 H -0.004503 0.002348 0.390425 -0.021580 0.481397 -0.045776 12 C 0.003362 0.002283 0.276004 -0.045579 -0.045776 5.364170 13 H 0.000179 0.000174 -0.031273 0.001039 0.001592 0.408607 14 C -0.000064 -0.000063 -0.085058 -0.002159 -0.002097 0.539033 15 H -0.000001 -0.000002 -0.001119 0.000599 0.000727 -0.055845 16 H 0.000001 0.000001 0.002440 -0.000011 -0.000016 -0.052308 13 14 15 16 1 C 0.001478 -0.000016 0.000000 0.000000 2 H -0.000026 0.000000 0.000000 0.000000 3 H -0.000011 0.000000 0.000000 0.000000 4 C -0.024223 0.001284 -0.000033 0.000018 5 H -0.006425 0.001485 -0.000026 -0.000011 6 C -0.006326 0.003931 0.000026 -0.000073 7 H 0.000179 -0.000064 -0.000001 0.000001 8 H 0.000174 -0.000063 -0.000002 0.000001 9 C -0.031273 -0.085058 -0.001119 0.002440 10 H 0.001039 -0.002159 0.000599 -0.000011 11 H 0.001592 -0.002097 0.000727 -0.000016 12 C 0.408607 0.539033 -0.055845 -0.052308 13 H 0.459951 -0.040039 0.001983 -0.000707 14 C -0.040039 5.210155 0.401120 0.396349 15 H 0.001983 0.401120 0.466663 -0.019236 16 H -0.000707 0.396349 -0.019236 0.464331 Mulliken atomic charges: 1 1 C -0.423548 2 H 0.205249 3 H 0.209102 4 C -0.240345 5 H 0.234421 6 C -0.459407 7 H 0.237589 8 H 0.237241 9 C -0.459892 10 H 0.237624 11 H 0.237273 12 C -0.239842 13 H 0.234028 14 C -0.423861 15 H 0.205144 16 H 0.209222 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009197 4 C -0.005923 6 C 0.015423 9 C 0.015005 12 C -0.005814 14 C -0.009494 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 788.5617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0012 Y= 0.4385 Z= 0.0000 Tot= 0.4385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6743 YY= -36.0690 ZZ= -42.2182 XY= -0.0147 XZ= -0.5300 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3129 YY= 2.9181 ZZ= -3.2310 XY= -0.0147 XZ= -0.5300 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0191 YYY= -2.9932 ZZZ= 0.0006 XYY= 0.0174 XXY= 1.3571 XXZ= 0.0015 XZZ= -0.0061 YZZ= 4.4201 YYZ= 0.0006 XYZ= -0.9701 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -778.5057 YYYY= -210.4101 ZZZZ= -57.2383 XXXY= -0.0616 XXXZ= -6.4454 YYYX= -0.0447 YYYZ= 0.0007 ZZZX= -1.8546 ZZZY= -0.0023 XXYY= -158.9331 XXZZ= -163.8360 YYZZ= -45.2137 XXYZ= -0.0095 YYXZ= 2.2597 ZZXY= -0.0110 N-N= 2.180526871054D+02 E-N=-9.742749702112D+02 KE= 2.312908727268D+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 0.020840376 0.049536955 -0.000123454 2 1 -0.003067877 -0.004952980 -0.000730334 3 1 -0.002327405 -0.005337564 0.000400087 4 6 -0.020997074 -0.081721326 0.008353805 5 1 -0.005575781 -0.035452584 0.012418231 6 6 -0.022232750 0.015525219 0.000367704 7 1 0.002216783 -0.007623332 0.005434282 8 1 0.001405071 -0.006923980 -0.006402696 9 6 -0.026126804 0.002166554 -0.006410678 10 1 0.007612149 0.004198759 -0.004221623 11 1 0.003988259 0.005058180 0.007075552 12 6 0.035344868 0.076207237 -0.006669553 13 1 0.020527302 0.029764164 -0.010539997 14 6 -0.013796126 -0.051845788 0.001117843 15 1 0.000591456 0.005896218 0.000418243 16 1 0.001597555 0.005504271 -0.000487413 ------------------------------------------------------------------- Cartesian Forces: Max 0.081721326 RMS 0.022770549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.178193430 RMS 0.039669399 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01219 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-2.36484621D-01 EMin= 2.36824084D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.28028758 RMS(Int)= 0.01318309 Iteration 2 RMS(Cart)= 0.03176174 RMS(Int)= 0.00079171 Iteration 3 RMS(Cart)= 0.00060394 RMS(Int)= 0.00076981 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00076981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00277 0.00000 0.00200 0.00200 2.02401 R2 2.02201 0.00233 0.00000 0.00168 0.00168 2.02369 R3 2.56096 -0.04172 0.00000 -0.02368 -0.02368 2.53727 R4 2.02201 -0.02796 0.00000 -0.02022 -0.02022 2.00178 R5 2.91018 0.01113 0.00000 0.00939 0.00939 2.91957 R6 2.02201 0.00877 0.00000 0.00634 0.00634 2.02835 R7 2.02201 0.00896 0.00000 0.00648 0.00648 2.02849 R8 2.91018 0.08247 0.00000 0.06961 0.06961 2.97979 R9 2.02201 0.00880 0.00000 0.00636 0.00636 2.02837 R10 2.02201 0.00898 0.00000 0.00650 0.00650 2.02851 R11 2.91018 0.01077 0.00000 0.00909 0.00909 2.91927 R12 2.02201 -0.02785 0.00000 -0.02014 -0.02014 2.00186 R13 2.56096 -0.04177 0.00000 -0.02371 -0.02371 2.53725 R14 2.02201 0.00281 0.00000 0.00204 0.00204 2.02404 R15 2.02201 0.00228 0.00000 0.00165 0.00165 2.02366 A1 2.09241 -0.00705 0.00000 -0.00783 -0.00783 2.08458 A2 2.09836 0.00331 0.00000 0.00368 0.00368 2.10204 A3 2.09241 0.00374 0.00000 0.00415 0.00415 2.09657 A4 2.09836 -0.02029 0.00000 -0.02289 -0.02290 2.07546 A5 2.09241 -0.00492 0.00000 -0.00475 -0.00476 2.08766 A6 2.09241 0.02521 0.00000 0.02764 0.02763 2.12004 A7 1.91063 -0.06544 0.00000 -0.06622 -0.06629 1.84434 A8 1.91063 -0.04334 0.00000 -0.03605 -0.03689 1.87375 A9 1.91063 0.17819 0.00000 0.17551 0.17609 2.08672 A10 1.91063 0.02193 0.00000 0.00939 0.00640 1.91703 A11 1.91063 -0.04197 0.00000 -0.03815 -0.03699 1.87365 A12 1.91063 -0.04937 0.00000 -0.04447 -0.04537 1.86527 A13 1.91063 -0.04190 0.00000 -0.03807 -0.03690 1.87373 A14 1.91063 -0.04932 0.00000 -0.04442 -0.04531 1.86532 A15 1.91063 0.17804 0.00000 0.17536 0.17593 2.08657 A16 1.91063 0.02189 0.00000 0.00935 0.00637 1.91700 A17 1.91063 -0.06541 0.00000 -0.06620 -0.06627 1.84437 A18 1.91063 -0.04330 0.00000 -0.03602 -0.03686 1.87377 A19 2.09241 0.02541 0.00000 0.02777 0.02776 2.12018 A20 2.09836 -0.00616 0.00000 -0.00594 -0.00595 2.09240 A21 2.09241 -0.01925 0.00000 -0.02183 -0.02183 2.07058 A22 2.09836 0.00344 0.00000 0.00382 0.00382 2.10217 A23 2.09241 0.00360 0.00000 0.00400 0.00400 2.09642 A24 2.09241 -0.00704 0.00000 -0.00782 -0.00782 2.08460 D1 3.14159 0.00151 0.00000 0.00274 0.00267 -3.13892 D2 0.00000 -0.00279 0.00000 -0.00487 -0.00480 -0.00480 D3 0.00000 0.00180 0.00000 0.00322 0.00315 0.00315 D4 3.14159 -0.00250 0.00000 -0.00439 -0.00432 3.13727 D5 -1.04739 0.01726 0.00000 0.02017 0.01867 -1.02872 D6 1.04700 -0.02249 0.00000 -0.03096 -0.03032 1.01668 D7 3.14140 -0.00038 0.00000 -0.00002 0.00098 -3.14081 D8 2.09420 0.01298 0.00000 0.01259 0.01100 2.10521 D9 -2.09459 -0.02677 0.00000 -0.03854 -0.03799 -2.13258 D10 -0.00019 -0.00466 0.00000 -0.00760 -0.00669 -0.00688 D11 -2.32687 -0.02706 0.00000 -0.04123 -0.04083 -2.36771 D12 1.86192 0.00199 0.00000 -0.00217 -0.00237 1.85955 D13 -0.23248 -0.02380 0.00000 -0.03823 -0.03784 -0.27032 D14 1.86192 -0.03033 0.00000 -0.04424 -0.04383 1.81808 D15 -0.23248 -0.00128 0.00000 -0.00517 -0.00537 -0.23785 D16 -2.32687 -0.02707 0.00000 -0.04124 -0.04084 -2.36771 D17 -0.23248 -0.00125 0.00000 -0.00514 -0.00534 -0.23782 D18 -2.32687 0.02780 0.00000 0.03392 0.03313 -2.29375 D19 1.86192 0.00201 0.00000 -0.00214 -0.00234 1.85957 D20 -0.00064 -0.00469 0.00000 -0.00765 -0.00674 -0.00738 D21 3.14095 -0.00039 0.00000 -0.00003 0.00097 -3.14127 D22 2.09375 0.01297 0.00000 0.01257 0.01099 2.10474 D23 -1.04784 0.01727 0.00000 0.02019 0.01869 -1.02915 D24 -2.09504 -0.02679 0.00000 -0.03857 -0.03803 -2.13306 D25 1.04656 -0.02249 0.00000 -0.03095 -0.03032 1.01623 D26 0.00000 -0.00279 0.00000 -0.00487 -0.00481 -0.00481 D27 -3.14159 -0.00250 0.00000 -0.00440 -0.00433 3.13726 D28 -3.14159 0.00151 0.00000 0.00274 0.00268 -3.13892 D29 0.00000 0.00180 0.00000 0.00322 0.00316 0.00316 Item Value Threshold Converged? Maximum Force 0.178193 0.000450 NO RMS Force 0.039669 0.000300 NO Maximum Displacement 0.966192 0.001800 NO RMS Displacement 0.302080 0.001200 NO Predicted change in Energy=-9.338892D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.305968 -1.742375 0.049890 2 1 0 -2.618500 -2.563588 0.037093 3 1 0 -4.358511 -1.937516 0.079588 4 6 0 -2.855433 -0.477736 0.028409 5 1 0 -3.556615 0.316119 0.044255 6 6 0 -1.334340 -0.209704 -0.008597 7 1 0 -0.936126 -0.676610 0.872038 8 1 0 -0.945259 -0.692789 -0.884666 9 6 0 -0.806601 1.276001 -0.032722 10 1 0 -0.025567 1.326491 -0.767265 11 1 0 -0.404215 1.479600 0.941395 12 6 0 -1.779826 2.424726 -0.378706 13 1 0 -2.797042 2.237765 -0.607876 14 6 0 -1.337547 3.692238 -0.401562 15 1 0 -0.314034 3.914059 -0.177012 16 1 0 -2.008071 4.490986 -0.644813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071059 0.000000 3 H 1.070891 1.849705 0.000000 4 C 1.342668 2.099284 2.095906 0.000000 5 H 2.073706 3.028667 2.392312 1.059298 0.000000 6 C 2.497963 2.681777 3.484066 1.544970 2.284248 7 H 2.725424 2.662368 3.732369 2.105944 2.921934 8 H 2.747357 2.673811 3.758911 2.128078 2.949571 9 C 3.919726 4.246209 4.791175 2.697599 2.913738 10 H 4.565820 4.743734 5.490474 3.449126 3.761344 11 H 4.426746 4.697679 5.296777 3.266983 3.477955 12 C 4.458423 5.075386 5.088104 3.122012 2.789641 13 H 4.066101 4.847768 4.510406 2.789661 2.166783 14 C 5.797716 6.400674 6.407172 4.458423 4.064627 15 H 6.402999 6.878685 7.117904 5.078264 4.848552 16 H 6.404838 7.113694 6.882947 5.085218 4.505809 6 7 8 9 10 6 C 0.000000 7 H 1.073356 0.000000 8 H 1.073430 1.756801 0.000000 9 C 1.576835 2.155934 2.149690 0.000000 10 H 2.156005 2.743874 2.221960 1.073367 0.000000 11 H 2.149736 2.221932 2.889031 1.073439 1.756797 12 C 2.697343 3.448837 3.266711 1.544811 2.105831 13 H 2.913543 3.761214 3.477622 2.284217 2.921797 14 C 3.921681 4.568373 4.428966 2.501230 2.729797 15 H 4.251447 4.749920 4.703431 2.687525 2.669666 16 H 4.791155 5.491261 5.297039 3.486304 3.736220 11 12 13 14 15 11 H 0.000000 12 C 2.127965 0.000000 13 H 2.949691 1.059340 0.000000 14 C 2.751438 1.342654 2.070793 0.000000 15 H 2.680589 2.099366 3.026703 1.071077 0.000000 16 H 3.762560 2.095791 2.387644 1.070874 1.849715 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.898403 -0.471333 0.011905 2 1 0 -3.433023 0.442113 0.176112 3 1 0 -3.441466 -1.389646 -0.080783 4 6 0 -1.558680 -0.468818 -0.076942 5 1 0 -1.054603 -1.385736 -0.242110 6 6 0 -0.787447 0.863588 0.052779 7 1 0 -1.161628 1.492820 -0.732173 8 1 0 -1.036021 1.285817 1.007863 9 6 0 0.785847 0.865218 -0.052826 10 1 0 1.158817 1.495100 0.732194 11 1 0 1.033605 1.288060 -1.007861 12 6 0 1.559545 -0.465590 0.076729 13 1 0 1.057355 -1.383532 0.242220 14 6 0 2.899265 -0.471917 -0.011765 15 1 0 3.436633 0.439893 -0.176218 16 1 0 3.439568 -1.391781 0.081474 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5231759 1.5169123 1.3508404 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.7009264382 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.668766658 A.U. after 12 cycles Convg = 0.5047D-08 -V/T = 2.0024 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 0.007889264 0.038609957 -0.000689096 2 1 -0.002051745 -0.004536549 -0.000011848 3 1 -0.000444727 -0.004804494 0.000126703 4 6 0.007653470 -0.038693419 -0.000192642 5 1 -0.003341526 0.010129313 0.000494616 6 6 -0.017770953 0.016391416 -0.003348825 7 1 0.007508891 -0.005015804 0.001906575 8 1 0.002792598 -0.007210750 -0.002835374 9 6 -0.024093796 -0.001149738 -0.001867930 10 1 0.009213803 -0.000861492 0.000161263 11 1 0.005984259 0.004137529 0.003924190 12 6 0.028702093 0.025741673 0.004584149 13 1 -0.008712455 -0.006266759 -0.001960177 14 6 -0.017215567 -0.035322320 -0.000345727 15 1 0.001255288 0.004860467 -0.000088669 16 1 0.002631106 0.003990969 0.000142790 ------------------------------------------------------------------- Cartesian Forces: Max 0.038693419 RMS 0.012892247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029386724 RMS 0.007084418 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.15D-02 DEPred=-9.34D-02 R= 3.37D-01 Trust test= 3.37D-01 RLast= 3.23D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00242 0.01182 0.01186 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.03380 Eigenvalues --- 0.03416 0.05240 0.05439 0.10197 0.10217 Eigenvalues --- 0.13397 0.13435 0.15974 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16136 0.21935 0.22000 Eigenvalues --- 0.22220 0.27999 0.28473 0.28519 0.36820 Eigenvalues --- 0.37131 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.52702 Eigenvalues --- 0.53930 1.11074 RFO step: Lambda=-5.81621891D-03 EMin= 2.36823118D-03 Quartic linear search produced a step of -0.17966. Iteration 1 RMS(Cart)= 0.07723881 RMS(Int)= 0.00162970 Iteration 2 RMS(Cart)= 0.00218674 RMS(Int)= 0.00012627 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00012627 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02401 0.00216 -0.00036 0.00543 0.00507 2.02907 R2 2.02369 0.00132 -0.00030 0.00348 0.00317 2.02686 R3 2.53727 -0.02939 0.00425 -0.05368 -0.04942 2.48785 R4 2.00178 0.00981 0.00363 0.01380 0.01744 2.01922 R5 2.91957 -0.00968 -0.00169 -0.02410 -0.02579 2.89378 R6 2.02835 0.00653 -0.00114 0.01650 0.01536 2.04371 R7 2.02849 0.00657 -0.00116 0.01664 0.01548 2.04396 R8 2.97979 -0.00541 -0.01251 0.00835 -0.00416 2.97563 R9 2.02837 0.00655 -0.00114 0.01656 0.01542 2.04379 R10 2.02851 0.00659 -0.00117 0.01669 0.01552 2.04402 R11 2.91927 -0.00992 -0.00163 -0.02487 -0.02650 2.89277 R12 2.00186 0.00990 0.00362 0.01402 0.01764 2.01950 R13 2.53725 -0.02938 0.00426 -0.05367 -0.04941 2.48784 R14 2.02404 0.00219 -0.00037 0.00549 0.00513 2.02917 R15 2.02366 0.00130 -0.00030 0.00342 0.00312 2.02678 A1 2.08458 -0.00616 0.00141 -0.03231 -0.03090 2.05368 A2 2.10204 0.00292 -0.00066 0.01531 0.01465 2.11668 A3 2.09657 0.00324 -0.00075 0.01700 0.01626 2.11282 A4 2.07546 -0.00110 0.00411 -0.00378 0.00032 2.07578 A5 2.08766 0.01060 0.00085 0.03708 0.03792 2.12558 A6 2.12004 -0.00950 -0.00496 -0.03324 -0.03822 2.08183 A7 1.84434 0.00590 0.01191 0.00959 0.02155 1.86590 A8 1.87375 0.00287 0.00663 -0.00796 -0.00106 1.87268 A9 2.08672 -0.01318 -0.03164 0.00536 -0.02629 2.06043 A10 1.91703 -0.00458 -0.00115 -0.01653 -0.01718 1.89986 A11 1.87365 0.00248 0.00665 -0.00485 0.00170 1.87535 A12 1.86527 0.00634 0.00815 0.01177 0.02008 1.88535 A13 1.87373 0.00251 0.00663 -0.00465 0.00189 1.87562 A14 1.86532 0.00638 0.00814 0.01195 0.02025 1.88557 A15 2.08657 -0.01327 -0.03161 0.00500 -0.02662 2.05995 A16 1.91700 -0.00460 -0.00114 -0.01667 -0.01732 1.89968 A17 1.84437 0.00592 0.01191 0.00964 0.02160 1.86597 A18 1.87377 0.00289 0.00662 -0.00789 -0.00099 1.87278 A19 2.12018 -0.00938 -0.00499 -0.03323 -0.03823 2.08195 A20 2.09240 0.00960 0.00107 0.03309 0.03414 2.12655 A21 2.07058 -0.00022 0.00392 0.00020 0.00411 2.07469 A22 2.10217 0.00299 -0.00069 0.01570 0.01502 2.11719 A23 2.09642 0.00316 -0.00072 0.01658 0.01586 2.11228 A24 2.08460 -0.00615 0.00140 -0.03229 -0.03088 2.05372 D1 -3.13892 -0.00003 -0.00048 -0.00572 -0.00626 3.13800 D2 -0.00480 -0.00014 0.00086 0.00288 0.00380 -0.00100 D3 0.00315 -0.00002 -0.00057 -0.00565 -0.00628 -0.00313 D4 3.13727 -0.00012 0.00078 0.00295 0.00378 3.14105 D5 -1.02872 -0.00006 -0.00335 0.01247 0.00937 -1.01935 D6 1.01668 -0.00104 0.00545 -0.00559 -0.00025 1.01643 D7 -3.14081 0.00055 -0.00018 0.00736 0.00716 -3.13365 D8 2.10521 -0.00014 -0.00198 0.02143 0.01963 2.12484 D9 -2.13258 -0.00111 0.00683 0.00337 0.01002 -2.12256 D10 -0.00688 0.00048 0.00120 0.01633 0.01742 0.01054 D11 -2.36771 -0.00115 0.00734 -0.02802 -0.02070 -2.38841 D12 1.85955 -0.00034 0.00043 -0.01238 -0.01192 1.84763 D13 -0.27032 -0.00028 0.00680 -0.01553 -0.00868 -0.27900 D14 1.81808 -0.00203 0.00788 -0.04054 -0.03274 1.78534 D15 -0.23785 -0.00122 0.00096 -0.02490 -0.02396 -0.26181 D16 -2.36771 -0.00116 0.00734 -0.02804 -0.02072 -2.38843 D17 -0.23782 -0.00121 0.00096 -0.02487 -0.02394 -0.26175 D18 -2.29375 -0.00040 -0.00595 -0.00923 -0.01515 -2.30890 D19 1.85957 -0.00034 0.00042 -0.01238 -0.01191 1.84766 D20 -0.00738 0.00048 0.00121 0.01626 0.01736 0.00998 D21 -3.14127 0.00055 -0.00017 0.00730 0.00710 -3.13417 D22 2.10474 -0.00013 -0.00197 0.02143 0.01962 2.12436 D23 -1.02915 -0.00006 -0.00336 0.01247 0.00937 -1.01978 D24 -2.13306 -0.00112 0.00683 0.00326 0.00990 -2.12316 D25 1.01623 -0.00105 0.00545 -0.00570 -0.00035 1.01588 D26 -0.00481 -0.00014 0.00086 0.00283 0.00376 -0.00105 D27 3.13726 -0.00013 0.00078 0.00288 0.00372 3.14098 D28 -3.13892 -0.00003 -0.00048 -0.00572 -0.00627 3.13800 D29 0.00316 -0.00002 -0.00057 -0.00567 -0.00631 -0.00315 Item Value Threshold Converged? Maximum Force 0.029387 0.000450 NO RMS Force 0.007084 0.000300 NO Maximum Displacement 0.246388 0.001800 NO RMS Displacement 0.077454 0.001200 NO Predicted change in Energy=-3.179795D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.328604 -1.660265 0.040097 2 1 0 -2.704590 -2.533998 0.029496 3 1 0 -4.390777 -1.807133 0.065080 4 6 0 -2.810545 -0.450093 0.022578 5 1 0 -3.466628 0.393254 0.030707 6 6 0 -1.296846 -0.221077 -0.012413 7 1 0 -0.885100 -0.705735 0.862335 8 1 0 -0.917261 -0.714779 -0.896762 9 6 0 -0.772487 1.263665 -0.020381 10 1 0 0.028422 1.321167 -0.744905 11 1 0 -0.372690 1.482886 0.960472 12 6 0 -1.766231 2.375597 -0.365910 13 1 0 -2.781472 2.120954 -0.581555 14 6 0 -1.406819 3.641556 -0.402761 15 1 0 -0.398071 3.941599 -0.189621 16 1 0 -2.113958 4.410069 -0.647009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073739 0.000000 3 H 1.072570 1.836525 0.000000 4 C 1.316513 2.086608 2.083386 0.000000 5 H 2.058174 3.024815 2.386826 1.068525 0.000000 6 C 2.490393 2.707970 3.477641 1.531325 2.255485 7 H 2.749166 2.710481 3.760115 2.116101 2.926375 8 H 2.754310 2.713311 3.766125 2.121266 2.930394 9 C 3.884167 4.261191 4.746486 2.663173 2.831717 10 H 4.557936 4.788668 5.474637 3.433092 3.698373 11 H 4.411793 4.737070 5.269818 3.249491 3.409430 12 C 4.346726 5.014078 4.956735 3.037439 2.641654 13 H 3.870842 4.695516 4.293934 2.641231 1.956846 14 C 5.656738 6.325229 6.229855 4.346602 3.870681 15 H 6.326269 6.877601 7.003892 5.015179 4.696311 16 H 6.228678 7.001897 6.659172 4.955275 4.292297 6 7 8 9 10 6 C 0.000000 7 H 1.081487 0.000000 8 H 1.081619 1.759415 0.000000 9 C 1.574634 2.161112 2.168696 0.000000 10 H 2.161341 2.743369 2.249989 1.081525 0.000000 11 H 2.168885 2.249946 2.928414 1.081651 1.759361 12 C 2.662329 3.432139 3.248535 1.530787 2.115712 13 H 2.830749 3.697461 3.408229 2.255190 2.926063 14 C 3.883863 4.557587 4.411503 2.490574 2.749760 15 H 4.262285 4.789731 4.738298 2.709274 2.712361 16 H 4.745302 5.473542 5.268636 3.477365 3.760411 11 12 13 14 15 11 H 0.000000 12 C 2.120891 0.000000 13 H 2.930394 1.068673 0.000000 14 C 2.754574 1.316506 2.057637 0.000000 15 H 2.714522 2.086936 3.024726 1.073791 0.000000 16 H 3.766219 2.083029 2.385353 1.072528 1.836556 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.828442 -0.524705 0.005553 2 1 0 -3.434132 0.346974 0.167517 3 1 0 -3.329176 -1.468421 -0.089684 4 6 0 -1.516973 -0.440731 -0.073228 5 1 0 -0.950459 -1.332712 -0.231898 6 6 0 -0.784955 0.897721 0.059629 7 1 0 -1.169303 1.544872 -0.716958 8 1 0 -1.047530 1.313638 1.022940 9 6 0 0.785162 0.898104 -0.059565 10 1 0 1.169479 1.545388 0.716978 11 1 0 1.047774 1.314107 -1.022864 12 6 0 1.516928 -0.439867 0.073333 13 1 0 0.950476 -1.331971 0.232530 14 6 0 2.828285 -0.525170 -0.005750 15 1 0 3.435270 0.345579 -0.168205 16 1 0 3.327576 -1.469570 0.089813 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9857300 1.5869956 1.3961561 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.5944128419 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.673371373 A.U. after 10 cycles Convg = 0.9644D-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 -0.001037315 0.003800450 0.000012486 2 1 -0.001567655 -0.002274945 0.000072312 3 1 -0.000079479 -0.002499611 0.000002613 4 6 0.005887730 -0.003025314 0.000659036 5 1 -0.000267956 0.001796902 0.001366620 6 6 -0.007656147 0.008972448 -0.001748806 7 1 0.003740047 -0.002554873 -0.001821064 8 1 0.001843684 -0.002233666 0.000666851 9 6 -0.011641008 -0.002197738 -0.000611292 10 1 0.003990799 -0.000219002 0.002784131 11 1 0.002908787 0.000524454 -0.000081653 12 6 0.006134012 -0.001130464 0.000779401 13 1 -0.000909700 -0.001393707 -0.001500614 14 6 -0.003035504 -0.002328233 -0.000508143 15 1 0.000202263 0.002703142 -0.000240299 16 1 0.001487442 0.002060158 0.000168421 ------------------------------------------------------------------- Cartesian Forces: Max 0.011641008 RMS 0.003228066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004223771 RMS 0.001645010 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.60D-03 DEPred=-3.18D-03 R= 1.45D+00 SS= 1.41D+00 RLast= 1.61D-01 DXNew= 5.0454D-01 4.8184D-01 Trust test= 1.45D+00 RLast= 1.61D-01 DXMaxT set to 4.82D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00242 0.01210 0.01214 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03485 Eigenvalues --- 0.03519 0.05239 0.05432 0.10002 0.10057 Eigenvalues --- 0.13276 0.13440 0.14570 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16127 0.20705 0.22002 Eigenvalues --- 0.22148 0.27985 0.28432 0.28526 0.36737 Eigenvalues --- 0.37155 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37437 0.53930 Eigenvalues --- 0.59680 0.86929 RFO step: Lambda=-3.86473075D-03 EMin= 2.35535835D-03 Quartic linear search produced a step of 0.16550. Iteration 1 RMS(Cart)= 0.13936839 RMS(Int)= 0.01075716 Iteration 2 RMS(Cart)= 0.01619323 RMS(Int)= 0.00013540 Iteration 3 RMS(Cart)= 0.00017702 RMS(Int)= 0.00009011 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02907 0.00094 0.00084 0.00178 0.00262 2.03169 R2 2.02686 0.00042 0.00053 0.00052 0.00104 2.02790 R3 2.48785 0.00195 -0.00818 0.01542 0.00724 2.49509 R4 2.01922 0.00159 0.00289 0.00616 0.00904 2.02826 R5 2.89378 -0.00252 -0.00427 -0.00809 -0.01236 2.88142 R6 2.04371 0.00110 0.00254 -0.00006 0.00248 2.04619 R7 2.04396 0.00112 0.00256 -0.00003 0.00253 2.04650 R8 2.97563 -0.00216 -0.00069 -0.02178 -0.02247 2.95316 R9 2.04379 0.00108 0.00255 -0.00013 0.00242 2.04621 R10 2.04402 0.00111 0.00257 -0.00008 0.00249 2.04651 R11 2.89277 -0.00229 -0.00439 -0.00698 -0.01137 2.88140 R12 2.01950 0.00150 0.00292 0.00582 0.00874 2.02824 R13 2.48784 0.00199 -0.00818 0.01550 0.00732 2.49516 R14 2.02917 0.00090 0.00085 0.00163 0.00248 2.03165 R15 2.02678 0.00046 0.00052 0.00064 0.00116 2.02794 A1 2.05368 -0.00342 -0.00511 -0.01735 -0.02247 2.03121 A2 2.11668 0.00185 0.00242 0.00984 0.01227 2.12895 A3 2.11282 0.00157 0.00269 0.00751 0.01020 2.12302 A4 2.07578 -0.00124 0.00005 0.00034 0.00024 2.07602 A5 2.12558 0.00422 0.00628 0.01698 0.02311 2.14869 A6 2.08183 -0.00298 -0.00632 -0.01725 -0.02371 2.05812 A7 1.86590 0.00008 0.00357 0.01127 0.01481 1.88071 A8 1.87268 0.00135 -0.00018 0.02965 0.02960 1.90228 A9 2.06043 0.00014 -0.00435 -0.02506 -0.02926 2.03117 A10 1.89986 -0.00214 -0.00284 -0.03568 -0.03859 1.86127 A11 1.87535 0.00025 0.00028 0.00466 0.00504 1.88039 A12 1.88535 0.00005 0.00332 0.01190 0.01542 1.90076 A13 1.87562 0.00019 0.00031 0.00411 0.00452 1.88014 A14 1.88557 0.00000 0.00335 0.01150 0.01504 1.90061 A15 2.05995 0.00025 -0.00441 -0.02442 -0.02868 2.03127 A16 1.89968 -0.00211 -0.00287 -0.03557 -0.03850 1.86118 A17 1.86597 0.00007 0.00358 0.01138 0.01492 1.88089 A18 1.87278 0.00133 -0.00016 0.02974 0.02969 1.90247 A19 2.08195 -0.00299 -0.00633 -0.01742 -0.02389 2.05806 A20 2.12655 0.00409 0.00565 0.01710 0.02261 2.14915 A21 2.07469 -0.00110 0.00068 0.00039 0.00092 2.07561 A22 2.11719 0.00178 0.00249 0.00927 0.01176 2.12895 A23 2.11228 0.00165 0.00263 0.00813 0.01076 2.12304 A24 2.05372 -0.00343 -0.00511 -0.01741 -0.02252 2.03120 D1 3.13800 0.00027 -0.00104 0.01852 0.01760 -3.12758 D2 -0.00100 -0.00022 0.00063 -0.01489 -0.01437 -0.01537 D3 -0.00313 0.00025 -0.00104 0.01774 0.01681 0.01368 D4 3.14105 -0.00024 0.00063 -0.01568 -0.01516 3.12589 D5 -1.01935 0.00061 0.00155 -0.04359 -0.04220 -1.06156 D6 1.01643 -0.00115 -0.00004 -0.06459 -0.06462 0.95181 D7 -3.13365 0.00012 0.00118 -0.04186 -0.04075 3.10878 D8 2.12484 0.00012 0.00325 -0.07714 -0.07390 2.05094 D9 -2.12256 -0.00165 0.00166 -0.09814 -0.09632 -2.21888 D10 0.01054 -0.00037 0.00288 -0.07541 -0.07245 -0.06191 D11 -2.38841 -0.00279 -0.00343 -0.22058 -0.22400 -2.61241 D12 1.84763 -0.00041 -0.00197 -0.18700 -0.18895 1.65867 D13 -0.27900 -0.00237 -0.00144 -0.21892 -0.22028 -0.49928 D14 1.78534 -0.00320 -0.00542 -0.22211 -0.22758 1.55776 D15 -0.26181 -0.00082 -0.00397 -0.18854 -0.19254 -0.45434 D16 -2.38843 -0.00278 -0.00343 -0.22045 -0.22386 -2.61230 D17 -0.26175 -0.00085 -0.00396 -0.18890 -0.19290 -0.45465 D18 -2.30890 0.00153 -0.00251 -0.15532 -0.15786 -2.46675 D19 1.84766 -0.00043 -0.00197 -0.18723 -0.18918 1.65848 D20 0.00998 -0.00037 0.00287 -0.07562 -0.07266 -0.06269 D21 -3.13417 0.00012 0.00118 -0.04204 -0.04094 3.10808 D22 2.12436 0.00011 0.00325 -0.07756 -0.07432 2.05005 D23 -1.01978 0.00060 0.00155 -0.04398 -0.04259 -1.06238 D24 -2.12316 -0.00164 0.00164 -0.09832 -0.09652 -2.21968 D25 1.01588 -0.00115 -0.00006 -0.06474 -0.06479 0.95109 D26 -0.00105 -0.00022 0.00062 -0.01491 -0.01440 -0.01545 D27 3.14098 -0.00024 0.00062 -0.01564 -0.01514 3.12584 D28 3.13800 0.00027 -0.00104 0.01851 0.01759 -3.12759 D29 -0.00315 0.00025 -0.00104 0.01778 0.01685 0.01370 Item Value Threshold Converged? Maximum Force 0.004224 0.000450 NO RMS Force 0.001645 0.000300 NO Maximum Displacement 0.525886 0.001800 NO RMS Displacement 0.143059 0.001200 NO Predicted change in Energy=-3.015086D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.356305 -1.609056 0.046428 2 1 0 -2.795244 -2.507862 -0.135916 3 1 0 -4.415479 -1.725659 0.173485 4 6 0 -2.777165 -0.424294 0.111566 5 1 0 -3.382557 0.439718 0.308994 6 6 0 -1.273843 -0.222352 -0.044020 7 1 0 -0.782835 -0.774151 0.747739 8 1 0 -0.953136 -0.667843 -0.977555 9 6 0 -0.761654 1.252878 0.015343 10 1 0 0.122580 1.320080 -0.606014 11 1 0 -0.446885 1.474401 1.027600 12 6 0 -1.738394 2.328375 -0.447486 13 1 0 -2.686574 2.011613 -0.838109 14 6 0 -1.458320 3.618390 -0.418774 15 1 0 -0.518970 3.989035 -0.049865 16 1 0 -2.158874 4.354391 -0.763967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075124 0.000000 3 H 1.073121 1.825577 0.000000 4 C 1.320344 2.098292 2.093193 0.000000 5 H 2.065697 3.038274 2.402946 1.073309 0.000000 6 C 2.503552 2.747118 3.489572 1.524783 2.238220 7 H 2.794933 2.799355 3.798846 2.122373 2.902503 8 H 2.776625 2.736309 3.798906 2.138360 2.963778 9 C 3.863140 4.278029 4.716686 2.623824 2.759817 10 H 4.594362 4.836096 5.520699 3.459232 3.728037 11 H 4.351452 4.767282 5.169104 3.142351 3.194547 12 C 4.285434 4.960160 4.897711 2.994790 2.615828 13 H 3.786845 4.574991 4.240240 2.616053 2.066662 14 C 5.580766 6.276809 6.136319 4.285313 3.786329 15 H 6.276812 6.884657 6.920289 4.960139 4.574556 16 H 6.136227 6.920255 6.552716 4.897414 4.239494 6 7 8 9 10 6 C 0.000000 7 H 1.082798 0.000000 8 H 1.082960 1.736935 0.000000 9 C 1.562744 2.155389 2.170641 0.000000 10 H 2.155211 2.652966 2.290643 1.082806 0.000000 11 H 2.170531 2.290671 2.977608 1.082967 1.736894 12 C 2.623890 3.459381 3.142439 1.524770 2.122501 13 H 2.759889 3.728219 3.194329 2.238163 2.902315 14 C 3.863389 4.594720 4.351924 2.503886 2.795806 15 H 4.278511 4.836707 4.768188 2.747672 2.800751 16 H 4.716798 5.520931 5.169357 3.489832 3.799608 11 12 13 14 15 11 H 0.000000 12 C 2.138491 0.000000 13 H 2.964063 1.073298 0.000000 14 C 2.776992 1.320381 2.065473 0.000000 15 H 2.736697 2.098307 3.038097 1.075105 0.000000 16 H 3.799336 2.093252 2.402617 1.073140 1.825571 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.790285 -0.569054 0.016335 2 1 0 -3.424200 0.231915 0.351733 3 1 0 -3.271479 -1.508180 -0.178813 4 6 0 -1.489947 -0.409701 -0.148092 5 1 0 -0.905041 -1.238975 -0.497637 6 6 0 -0.775070 0.914084 0.099919 7 1 0 -1.194950 1.647935 -0.576554 8 1 0 -0.999537 1.253224 1.103612 9 6 0 0.774854 0.914233 -0.099843 10 1 0 1.194327 1.648428 0.576522 11 1 0 0.999093 1.253465 -1.103564 12 6 0 1.490135 -0.409284 0.148351 13 1 0 0.905580 -1.238439 0.498729 14 6 0 2.790384 -0.569062 -0.016661 15 1 0 3.424304 0.231529 -0.352889 16 1 0 3.271472 -1.508200 0.178801 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5387224 1.6248888 1.4252548 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1813692282 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 390498 trying DSYEV. SCF Done: E(RHF) = -231.677869602 A.U. after 12 cycles Convg = 0.5899D-08 -V/T = 2.0020 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 0.001491667 0.005001080 -0.000471236 2 1 -0.000190867 -0.000093846 -0.000456011 3 1 -0.000053346 -0.000183045 0.000203451 4 6 -0.000118754 -0.006119749 0.002754386 5 1 0.000701087 -0.000422208 0.001081903 6 6 -0.002102628 0.003393514 -0.000751151 7 1 0.002003285 -0.000759995 0.000132740 8 1 -0.001523626 0.000128986 -0.001755574 9 6 -0.003772141 -0.001317368 0.000029854 10 1 0.002005402 -0.000618846 0.000357189 11 1 -0.001621353 0.001001778 0.001360922 12 6 0.004239251 0.004690445 -0.002258314 13 1 0.001016618 -0.000219563 -0.000872573 14 6 -0.002026094 -0.004856607 0.000422679 15 1 -0.000172273 0.000234259 0.000414902 16 1 0.000123773 0.000141165 -0.000193166 ------------------------------------------------------------------- Cartesian Forces: Max 0.006119749 RMS 0.002052981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004804169 RMS 0.001382079 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.50D-03 DEPred=-3.02D-03 R= 1.49D+00 SS= 1.41D+00 RLast= 6.64D-01 DXNew= 8.1035D-01 1.9920D+00 Trust test= 1.49D+00 RLast= 6.64D-01 DXMaxT set to 8.10D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.39461 0.00009 0.00237 0.00258 0.01227 Eigenvalues --- 0.01335 0.02681 0.02681 0.02681 0.02696 Eigenvalues --- 0.03546 0.03551 0.05233 0.09785 0.09815 Eigenvalues --- 0.10238 0.13125 0.13170 0.15982 0.15996 Eigenvalues --- 0.16000 0.16000 0.16008 0.19606 0.22003 Eigenvalues --- 0.22024 0.27706 0.28291 0.28525 0.35090 Eigenvalues --- 0.36771 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37345 0.53693 Eigenvalues --- 0.53939 0.76466 RFO step: Lambda=-3.94632290D-01 EMin=-3.94607426D-01 Mixed 1 eigenvectors in step. Raw Step.Grad= 1.88D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -7.83D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.14895273 RMS(Int)= 0.00998375 Iteration 2 RMS(Cart)= 0.01544316 RMS(Int)= 0.00023527 Iteration 3 RMS(Cart)= 0.00007942 RMS(Int)= 0.00023052 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03169 0.00006 0.00000 -0.03251 -0.03251 1.99918 R2 2.02790 0.00010 0.00000 -0.01289 -0.01289 2.01502 R3 2.49509 -0.00475 0.00000 -0.14696 -0.14696 2.34813 R4 2.02826 -0.00054 0.00000 -0.07341 -0.07341 1.95485 R5 2.88142 -0.00125 0.00000 0.05945 0.05945 2.94087 R6 2.04619 0.00139 0.00000 -0.00138 -0.00138 2.04481 R7 2.04650 0.00101 0.00000 -0.01424 -0.01424 2.03225 R8 2.95316 -0.00099 0.00000 0.03321 0.03321 2.98637 R9 2.04621 0.00139 0.00000 -0.00078 -0.00078 2.04543 R10 2.04651 0.00101 0.00000 -0.01390 -0.01390 2.03261 R11 2.88140 -0.00129 0.00000 0.04924 0.04924 2.93063 R12 2.02824 -0.00052 0.00000 -0.06969 -0.06969 1.95855 R13 2.49516 -0.00480 0.00000 -0.14937 -0.14937 2.34579 R14 2.03165 0.00007 0.00000 -0.03062 -0.03062 2.00103 R15 2.02794 0.00008 0.00000 -0.01465 -0.01465 2.01329 A1 2.03121 -0.00023 0.00000 0.15934 0.15931 2.19052 A2 2.12895 0.00016 0.00000 -0.08411 -0.08414 2.04481 A3 2.12302 0.00007 0.00000 -0.07522 -0.07525 2.04778 A4 2.07602 -0.00047 0.00000 0.03895 0.03883 2.11485 A5 2.14869 0.00159 0.00000 -0.12623 -0.12636 2.02233 A6 2.05812 -0.00112 0.00000 0.08801 0.08789 2.14600 A7 1.88071 -0.00148 0.00000 -0.05906 -0.05901 1.82170 A8 1.90228 0.00039 0.00000 -0.04068 -0.04113 1.86115 A9 2.03117 0.00169 0.00000 0.01558 0.01517 2.04634 A10 1.86127 0.00038 0.00000 0.14009 0.14041 2.00168 A11 1.88039 -0.00004 0.00000 -0.00250 -0.00266 1.87773 A12 1.90076 -0.00102 0.00000 -0.03889 -0.03938 1.86138 A13 1.88014 -0.00001 0.00000 0.00204 0.00171 1.88185 A14 1.90061 -0.00099 0.00000 -0.03545 -0.03614 1.86446 A15 2.03127 0.00166 0.00000 0.01002 0.00950 2.04076 A16 1.86118 0.00037 0.00000 0.13893 0.13915 2.00034 A17 1.88089 -0.00150 0.00000 -0.05986 -0.05983 1.82106 A18 1.90247 0.00038 0.00000 -0.04085 -0.04141 1.86106 A19 2.05806 -0.00110 0.00000 0.08904 0.08891 2.14697 A20 2.14915 0.00149 0.00000 -0.12271 -0.12284 2.02632 A21 2.07561 -0.00039 0.00000 0.03441 0.03428 2.10989 A22 2.12895 0.00017 0.00000 -0.08066 -0.08068 2.04827 A23 2.12304 0.00006 0.00000 -0.07918 -0.07920 2.04384 A24 2.03120 -0.00022 0.00000 0.15983 0.15981 2.19101 D1 -3.12758 -0.00038 0.00000 -0.03947 -0.03923 3.11638 D2 -0.01537 -0.00042 0.00000 -0.00759 -0.00783 -0.02320 D3 0.01368 -0.00017 0.00000 -0.02672 -0.02648 -0.01280 D4 3.12589 -0.00021 0.00000 0.00516 0.00492 3.13081 D5 -1.06156 -0.00085 0.00000 -0.09246 -0.09242 -1.15397 D6 0.95181 -0.00099 0.00000 0.01998 0.01959 0.97141 D7 3.10878 -0.00078 0.00000 -0.05410 -0.05424 3.05455 D8 2.05094 -0.00087 0.00000 -0.06162 -0.06126 1.98967 D9 -2.21888 -0.00102 0.00000 0.05082 0.05075 -2.16813 D10 -0.06191 -0.00081 0.00000 -0.02326 -0.02308 -0.08499 D11 -2.61241 -0.00243 0.00000 0.03630 0.03623 -2.57618 D12 1.65867 -0.00236 0.00000 -0.10989 -0.10990 1.54877 D13 -0.49928 -0.00328 0.00000 -0.03339 -0.03365 -0.53293 D14 1.55776 -0.00160 0.00000 0.10471 0.10476 1.66252 D15 -0.45434 -0.00152 0.00000 -0.04147 -0.04137 -0.49572 D16 -2.61230 -0.00245 0.00000 0.03502 0.03488 -2.57742 D17 -0.45465 -0.00150 0.00000 -0.03868 -0.03851 -0.49316 D18 -2.46675 -0.00142 0.00000 -0.18486 -0.18464 -2.65140 D19 1.65848 -0.00234 0.00000 -0.10836 -0.10839 1.55009 D20 -0.06269 -0.00081 0.00000 -0.02369 -0.02351 -0.08620 D21 3.10808 -0.00078 0.00000 -0.05453 -0.05470 3.05338 D22 2.05005 -0.00087 0.00000 -0.06050 -0.06005 1.98999 D23 -1.06238 -0.00084 0.00000 -0.09133 -0.09124 -1.15361 D24 -2.21968 -0.00103 0.00000 0.05006 0.04995 -2.16972 D25 0.95109 -0.00100 0.00000 0.01922 0.01877 0.96986 D26 -0.01545 -0.00042 0.00000 -0.00754 -0.00781 -0.02326 D27 3.12584 -0.00021 0.00000 0.00508 0.00481 3.13065 D28 -3.12759 -0.00038 0.00000 -0.03950 -0.03923 3.11637 D29 0.01370 -0.00017 0.00000 -0.02688 -0.02661 -0.01291 Item Value Threshold Converged? Maximum Force 0.004804 0.000450 NO RMS Force 0.001382 0.000300 NO Maximum Displacement 0.542212 0.001800 NO RMS Displacement 0.145434 0.001200 NO Predicted change in Energy=-7.289524D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.254818 -1.600917 0.059159 2 1 0 -2.533860 -2.336501 -0.182351 3 1 0 -4.296560 -1.778108 0.201910 4 6 0 -2.854554 -0.430027 0.172311 5 1 0 -3.509828 0.341647 0.385036 6 6 0 -1.326692 -0.212323 -0.028011 7 1 0 -0.870044 -0.729773 0.805406 8 1 0 -1.082506 -0.614846 -0.994904 9 6 0 -0.799876 1.277510 -0.011585 10 1 0 0.045759 1.337305 -0.684568 11 1 0 -0.575050 1.516980 1.012647 12 6 0 -1.773495 2.372349 -0.519965 13 1 0 -2.701297 2.157296 -0.928753 14 6 0 -1.381918 3.545168 -0.410031 15 1 0 -0.434891 3.702109 0.036935 16 1 0 -2.034027 4.309797 -0.763787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.057918 0.000000 3 H 1.066302 1.888537 0.000000 4 C 1.242578 1.965521 1.974229 0.000000 5 H 1.986148 2.906358 2.268445 1.034464 0.000000 6 C 2.377702 2.448103 3.365214 1.556241 2.289885 7 H 2.646304 2.515059 3.633762 2.104504 2.879777 8 H 2.608127 2.393902 3.621559 2.129954 2.951441 9 C 3.783793 4.012099 4.648568 2.677910 2.894302 10 H 4.481081 4.517024 5.417322 3.502788 3.844162 11 H 4.220377 4.484894 5.036322 3.113381 3.223077 12 C 4.279783 4.781778 4.910524 3.082409 2.820926 13 H 3.925115 4.558439 4.394391 2.816039 2.382508 14 C 5.496371 5.997736 6.099744 4.279013 3.927172 15 H 6.006211 6.396762 6.706152 4.790370 4.568272 16 H 6.091315 6.690379 6.566141 4.900559 4.386798 6 7 8 9 10 6 C 0.000000 7 H 1.082066 0.000000 8 H 1.075422 1.816443 0.000000 9 C 1.580319 2.168314 2.151234 0.000000 10 H 2.171643 2.707680 2.276002 1.082395 0.000000 11 H 2.153700 2.275493 2.971944 1.075614 1.816101 12 C 2.668741 3.492276 3.102638 1.550824 2.099547 13 H 2.883743 3.833532 3.210861 2.287055 2.877208 14 C 3.777265 4.473748 4.211584 2.374827 2.643538 15 H 4.015259 4.519014 4.485554 2.452396 2.518707 16 H 4.635866 5.405043 5.021047 3.359121 3.628704 11 12 13 14 15 11 H 0.000000 12 C 2.125283 0.000000 13 H 2.949571 1.036422 0.000000 14 C 2.605494 1.241339 1.983941 0.000000 15 H 2.397175 1.967298 2.907850 1.058899 0.000000 16 H 3.617203 1.970033 2.259584 1.065386 1.888829 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.749422 -0.468366 0.044750 2 1 0 -3.164799 0.422366 0.436219 3 1 0 -3.286498 -1.368631 -0.150373 4 6 0 -1.530111 -0.468226 -0.194586 5 1 0 -1.055596 -1.312741 -0.557553 6 6 0 -0.782712 0.867155 0.088326 7 1 0 -1.193728 1.562772 -0.631430 8 1 0 -0.977109 1.117021 1.116096 9 6 0 0.787641 0.868954 -0.088863 10 1 0 1.201485 1.562985 0.631299 11 1 0 0.984754 1.118927 -1.116289 12 6 0 1.527777 -0.464302 0.193420 13 1 0 1.050199 -1.309280 0.556880 14 6 0 2.746236 -0.473308 -0.043645 15 1 0 3.172271 0.413345 -0.435575 16 1 0 3.272563 -1.378206 0.154306 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2762336 1.6483153 1.4658202 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6623421653 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.640469071 A.U. after 12 cycles Convg = 0.6046D-08 -V/T = 1.9986 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 -0.050630347 -0.084655063 -0.005928577 2 1 -0.005218877 -0.023133056 -0.001930718 3 1 -0.003447547 -0.019652349 -0.002441102 4 6 0.079327389 0.085451765 -0.001464861 5 1 -0.013474821 0.029825857 0.008463149 6 6 -0.016952759 0.035286110 0.005152434 7 1 0.009355058 -0.004780613 -0.008997667 8 1 0.005481652 -0.010342679 0.001307531 9 6 -0.033573190 -0.017978551 -0.010881367 10 1 0.007936847 -0.002100064 0.011227561 11 1 0.010805366 0.004129462 0.000694819 12 6 0.003849463 -0.116559039 0.010837818 13 1 -0.025172408 -0.015639950 -0.012712887 14 6 0.013895012 0.100299577 0.001610757 15 1 0.009089635 0.021138744 0.002124395 16 1 0.008729528 0.018709850 0.002938716 ------------------------------------------------------------------- Cartesian Forces: Max 0.116559039 RMS 0.033924964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.143007400 RMS 0.026728191 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 ITU= 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00008 0.00237 0.00257 0.01190 0.01295 Eigenvalues --- 0.02681 0.02682 0.02682 0.02695 0.03755 Eigenvalues --- 0.03799 0.05355 0.07850 0.09702 0.09782 Eigenvalues --- 0.12947 0.13059 0.14860 0.15990 0.16000 Eigenvalues --- 0.16000 0.16001 0.16041 0.20343 0.22002 Eigenvalues --- 0.22377 0.27724 0.28323 0.28525 0.36730 Eigenvalues --- 0.37212 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37255 0.38592 0.53930 Eigenvalues --- 0.69012 1.06683 RFO step: Lambda=-7.20721056D-03 EMin= 8.38338485D-05 Quartic linear search produced a step of -0.97380. Iteration 1 RMS(Cart)= 0.23830418 RMS(Int)= 0.04774107 Iteration 2 RMS(Cart)= 0.07546637 RMS(Int)= 0.00261089 Iteration 3 RMS(Cart)= 0.00374730 RMS(Int)= 0.00045398 Iteration 4 RMS(Cart)= 0.00000785 RMS(Int)= 0.00045394 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99918 0.01297 0.03166 -0.00010 0.03156 2.03073 R2 2.01502 0.00631 0.01255 0.00025 0.01280 2.02782 R3 2.34813 0.14013 0.14311 -0.01710 0.12600 2.47413 R4 1.95485 0.03252 0.07148 0.00269 0.07418 2.02903 R5 2.94087 -0.00516 -0.05789 -0.01577 -0.07366 2.86721 R6 2.04481 -0.00070 0.00135 0.00789 0.00924 2.05405 R7 2.03225 0.00394 0.01387 0.00501 0.01888 2.05113 R8 2.98637 -0.00896 -0.03234 -0.03565 -0.06799 2.91838 R9 2.04543 -0.00090 0.00076 0.00789 0.00865 2.05408 R10 2.03261 0.00384 0.01353 0.00498 0.01851 2.05112 R11 2.93063 -0.00248 -0.04795 -0.01572 -0.06367 2.86696 R12 1.95855 0.03079 0.06786 0.00276 0.07062 2.02918 R13 2.34579 0.14301 0.14545 -0.01737 0.12808 2.47388 R14 2.00103 0.01216 0.02982 -0.00001 0.02981 2.03084 R15 2.01329 0.00711 0.01427 0.00015 0.01442 2.02770 A1 2.19052 -0.02610 -0.15514 -0.01780 -0.17292 2.01760 A2 2.04481 0.01375 0.08193 0.01029 0.09224 2.13705 A3 2.04778 0.01236 0.07328 0.00745 0.08075 2.12852 A4 2.11485 -0.00640 -0.03781 0.00500 -0.03335 2.08150 A5 2.02233 0.03039 0.12305 0.02889 0.15145 2.17378 A6 2.14600 -0.02399 -0.08558 -0.03383 -0.11985 2.02615 A7 1.82170 0.00744 0.05746 0.00375 0.06149 1.88319 A8 1.86115 0.00346 0.04006 0.05041 0.09070 1.95185 A9 2.04634 -0.01235 -0.01477 -0.03841 -0.05251 1.99383 A10 2.00168 -0.00855 -0.13673 -0.04251 -0.17938 1.82229 A11 1.87773 0.00177 0.00259 0.00557 0.00915 1.88688 A12 1.86138 0.00699 0.03835 0.01621 0.05491 1.91630 A13 1.88185 0.00090 -0.00166 0.00561 0.00498 1.88682 A14 1.86446 0.00639 0.03520 0.01622 0.05168 1.91614 A15 2.04076 -0.01106 -0.00925 -0.03835 -0.04698 1.99378 A16 2.00034 -0.00825 -0.13551 -0.04246 -0.17812 1.82222 A17 1.82106 0.00752 0.05826 0.00377 0.06228 1.88335 A18 1.86106 0.00339 0.04033 0.05049 0.09097 1.95203 A19 2.14697 -0.02428 -0.08658 -0.03396 -0.12099 2.02599 A20 2.02632 0.03023 0.11962 0.02816 0.14729 2.17361 A21 2.10989 -0.00595 -0.03338 0.00587 -0.02806 2.08183 A22 2.04827 0.01304 0.07857 0.00993 0.08851 2.13678 A23 2.04384 0.01322 0.07713 0.00781 0.08495 2.12879 A24 2.19101 -0.02625 -0.15562 -0.01780 -0.17340 2.01760 D1 3.11638 0.00111 0.03820 0.00789 0.04679 -3.12002 D2 -0.02320 0.00055 0.00762 -0.02826 -0.02134 -0.04454 D3 -0.01280 0.00013 0.02578 0.01317 0.03965 0.02685 D4 3.13081 -0.00043 -0.00479 -0.02298 -0.02848 3.10234 D5 -1.15397 0.00153 0.09000 -0.08881 0.00018 -1.15379 D6 0.97141 -0.00284 -0.01908 -0.11132 -0.13073 0.84068 D7 3.05455 0.00099 0.05282 -0.07644 -0.02375 3.03079 D8 1.98967 0.00094 0.05966 -0.12572 -0.06609 1.92359 D9 -2.16813 -0.00343 -0.04942 -0.14823 -0.19700 -2.36513 D10 -0.08499 0.00041 0.02248 -0.11335 -0.09002 -0.17502 D11 -2.57618 -0.00394 -0.03528 -0.32220 -0.35745 -2.93364 D12 1.54877 0.00168 0.10703 -0.28407 -0.17696 1.37181 D13 -0.53293 -0.00050 0.03277 -0.33704 -0.30403 -0.83696 D14 1.66252 -0.00714 -0.10201 -0.30732 -0.40951 1.25301 D15 -0.49572 -0.00152 0.04029 -0.26920 -0.22901 -0.72473 D16 -2.57742 -0.00370 -0.03396 -0.32217 -0.35609 -2.93351 D17 -0.49316 -0.00198 0.03750 -0.26914 -0.23176 -0.72493 D18 -2.65140 0.00364 0.17981 -0.23101 -0.05126 -2.70266 D19 1.55009 0.00146 0.10555 -0.28398 -0.17834 1.37175 D20 -0.08620 0.00049 0.02290 -0.11389 -0.09006 -0.17626 D21 3.05338 0.00108 0.05327 -0.07688 -0.02372 3.02966 D22 1.98999 0.00072 0.05848 -0.12609 -0.06764 1.92236 D23 -1.15361 0.00130 0.08885 -0.08907 -0.00130 -1.15491 D24 -2.16972 -0.00331 -0.04865 -0.14856 -0.19655 -2.36627 D25 0.96986 -0.00273 -0.01828 -0.11155 -0.13021 0.83965 D26 -0.02326 0.00055 0.00760 -0.02827 -0.02142 -0.04468 D27 3.13065 -0.00041 -0.00469 -0.02297 -0.02840 3.10225 D28 3.11637 0.00110 0.03820 0.00784 0.04679 -3.12003 D29 -0.01291 0.00013 0.02591 0.01315 0.03981 0.02690 Item Value Threshold Converged? Maximum Force 0.143007 0.000450 NO RMS Force 0.026728 0.000300 NO Maximum Displacement 0.754472 0.001800 NO RMS Displacement 0.256755 0.001200 NO Predicted change in Energy=-8.844166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.384019 -1.535941 0.063209 2 1 0 -2.933109 -2.401199 -0.387141 3 1 0 -4.411430 -1.646146 0.352641 4 6 0 -2.729422 -0.416582 0.244005 5 1 0 -3.224382 0.410242 0.717549 6 6 0 -1.265397 -0.211182 -0.097353 7 1 0 -0.676710 -0.843919 0.561860 8 1 0 -1.029720 -0.567469 -1.095169 9 6 0 -0.773802 1.243425 0.068297 10 1 0 0.205603 1.323990 -0.396223 11 1 0 -0.592932 1.452875 1.117833 12 6 0 -1.678323 2.282634 -0.566978 13 1 0 -2.459303 1.905139 -1.199910 14 6 0 -1.520949 3.576684 -0.446735 15 1 0 -0.744266 4.009112 0.157163 16 1 0 -2.165494 4.276003 -0.943598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074619 0.000000 3 H 1.073075 1.817365 0.000000 4 C 1.309255 2.092496 2.086331 0.000000 5 H 2.059435 3.034696 2.402285 1.073716 0.000000 6 C 2.503862 2.767926 3.486996 1.517262 2.210849 7 H 2.838498 2.901218 3.825634 2.120678 2.843904 8 H 2.796874 2.736195 3.833492 2.169135 3.009719 9 C 3.812890 4.260671 4.654332 2.571176 2.668532 10 H 4.612556 4.871204 5.540713 3.471867 3.720245 11 H 4.223200 4.753448 4.976985 2.970360 2.858643 12 C 4.229427 4.852332 4.873488 3.008035 2.747028 13 H 3.780423 4.407905 4.339682 2.747406 2.548864 14 C 5.465347 6.142706 6.022611 4.228914 3.779365 15 H 6.142046 6.795541 6.743015 4.851304 4.406458 16 H 6.023053 6.744176 6.465007 4.873272 4.338752 6 7 8 9 10 6 C 0.000000 7 H 1.086955 0.000000 8 H 1.085414 1.716620 0.000000 9 C 1.544340 2.147099 2.167599 0.000000 10 H 2.147072 2.529076 2.364776 1.086970 0.000000 11 H 2.167480 2.364612 3.028193 1.085407 1.716577 12 C 2.571026 3.471720 2.970314 1.517132 2.120692 13 H 2.668305 3.720052 2.858053 2.210685 2.843478 14 C 3.812519 4.612129 4.223243 2.503515 2.838690 15 H 4.259957 4.870344 4.753410 2.767272 2.901442 16 H 4.654152 5.540441 4.977166 3.486728 3.825716 11 12 13 14 15 11 H 0.000000 12 C 2.169139 0.000000 13 H 3.009952 1.073794 0.000000 14 C 2.796365 1.309118 2.059574 0.000000 15 H 2.734983 2.092264 3.034749 1.074673 0.000000 16 H 3.833080 2.086312 2.402711 1.073014 1.817360 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.732626 -0.618703 0.033078 2 1 0 -3.339054 0.036904 0.630764 3 1 0 -3.217241 -1.511318 -0.313156 4 6 0 -1.482605 -0.353692 -0.252167 5 1 0 -0.929569 -1.035200 -0.870685 6 6 0 -0.754369 0.910546 0.164318 7 1 0 -1.213442 1.747277 -0.355877 8 1 0 -0.901411 1.133094 1.216446 9 6 0 0.754592 0.910502 -0.164349 10 1 0 1.213561 1.747602 0.355376 11 1 0 0.901457 1.132642 -1.216581 12 6 0 1.482755 -0.353429 0.252721 13 1 0 0.929935 -1.034022 0.872574 14 6 0 2.732315 -0.618901 -0.033487 15 1 0 3.338022 0.036178 -0.632581 16 1 0 3.217368 -1.511089 0.313041 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0979287 1.6664355 1.4738692 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4365501106 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.683310972 A.U. after 13 cycles Convg = 0.5038D-08 -V/T = 2.0016 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 -0.006132904 -0.008027723 -0.003518042 2 1 0.000964830 0.000052366 -0.000748905 3 1 -0.000273521 0.000572043 0.000646645 4 6 0.005682130 0.005713598 0.003914735 5 1 -0.000542296 0.001914853 -0.000053994 6 6 0.005787190 -0.004496099 0.002323035 7 1 0.000613397 0.001613570 0.001665775 8 1 -0.006287794 0.002693242 -0.002548568 9 6 0.007685373 -0.000334330 -0.000624127 10 1 -0.000184728 -0.001763502 -0.001622223 11 1 -0.006974644 0.001996506 0.000905380 12 6 0.001554869 -0.008446931 -0.003079947 13 1 -0.001569764 -0.001110817 -0.000187660 14 6 -0.000375121 0.010507731 0.002776534 15 1 0.000502164 -0.000576031 0.000909664 16 1 -0.000449181 -0.000308476 -0.000758303 ------------------------------------------------------------------- Cartesian Forces: Max 0.010507731 RMS 0.003666964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009742660 RMS 0.002103895 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 6 DE= -5.44D-03 DEPred=-8.84D-03 R= 6.15D-01 SS= 1.41D+00 RLast= 9.78D-01 DXNew= 1.3628D+00 2.9332D+00 Trust test= 6.15D-01 RLast= 9.78D-01 DXMaxT set to 1.36D+00 ITU= 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00185 0.00237 0.00310 0.01054 0.01255 Eigenvalues --- 0.02386 0.02681 0.02681 0.02682 0.03629 Eigenvalues --- 0.03774 0.05255 0.06206 0.09536 0.09567 Eigenvalues --- 0.12470 0.13026 0.15020 0.15836 0.15980 Eigenvalues --- 0.16000 0.16000 0.16020 0.19058 0.21890 Eigenvalues --- 0.22007 0.27006 0.28321 0.28525 0.36162 Eigenvalues --- 0.37166 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.38619 0.53930 Eigenvalues --- 0.68890 1.03989 RFO step: Lambda=-2.29920640D-03 EMin= 1.85305881D-03 Quartic linear search produced a step of 0.31455. Iteration 1 RMS(Cart)= 0.11986982 RMS(Int)= 0.00671342 Iteration 2 RMS(Cart)= 0.00953202 RMS(Int)= 0.00011890 Iteration 3 RMS(Cart)= 0.00004940 RMS(Int)= 0.00011676 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03073 0.00068 -0.00030 0.00049 0.00019 2.03093 R2 2.02782 0.00038 -0.00003 0.00073 0.00071 2.02852 R3 2.47413 0.00955 -0.00659 0.00165 -0.00494 2.46920 R4 2.02903 0.00170 0.00024 0.00176 0.00200 2.03103 R5 2.86721 0.00031 -0.00447 0.00079 -0.00369 2.86352 R6 2.05405 0.00040 0.00247 0.00379 0.00626 2.06031 R7 2.05113 0.00009 0.00146 0.00163 0.00309 2.05423 R8 2.91838 -0.00015 -0.01094 0.00019 -0.01075 2.90762 R9 2.05408 0.00040 0.00248 0.00382 0.00629 2.06037 R10 2.05112 0.00010 0.00145 0.00168 0.00313 2.05425 R11 2.86696 0.00039 -0.00454 0.00046 -0.00408 2.86289 R12 2.02918 0.00164 0.00030 0.00186 0.00215 2.03133 R13 2.47388 0.00974 -0.00669 0.00185 -0.00484 2.46904 R14 2.03084 0.00064 -0.00026 0.00053 0.00027 2.03111 R15 2.02770 0.00042 -0.00008 0.00073 0.00066 2.02836 A1 2.01760 0.00114 -0.00428 0.00314 -0.00114 2.01646 A2 2.13705 -0.00075 0.00255 -0.00284 -0.00030 2.13675 A3 2.12852 -0.00039 0.00173 -0.00029 0.00144 2.12996 A4 2.08150 0.00056 0.00172 0.00586 0.00726 2.08876 A5 2.17378 0.00020 0.00789 0.00394 0.01150 2.18528 A6 2.02615 -0.00069 -0.01005 -0.00679 -0.01718 2.00897 A7 1.88319 0.00088 0.00078 0.01663 0.01744 1.90063 A8 1.95185 -0.00184 0.01559 -0.02634 -0.01084 1.94101 A9 1.99383 -0.00136 -0.01175 -0.00317 -0.01501 1.97882 A10 1.82229 0.00232 -0.01226 0.01414 0.00193 1.82423 A11 1.88688 -0.00005 0.00204 0.00842 0.01046 1.89733 A12 1.91630 0.00046 0.00489 -0.00618 -0.00144 1.91485 A13 1.88682 -0.00005 0.00210 0.00826 0.01037 1.89719 A14 1.91614 0.00047 0.00489 -0.00605 -0.00131 1.91483 A15 1.99378 -0.00133 -0.01179 -0.00324 -0.01513 1.97865 A16 1.82222 0.00232 -0.01226 0.01404 0.00183 1.82404 A17 1.88335 0.00086 0.00077 0.01668 0.01748 1.90083 A18 1.95203 -0.00186 0.01559 -0.02620 -0.01071 1.94132 A19 2.02599 -0.00068 -0.01009 -0.00675 -0.01718 2.00881 A20 2.17361 0.00025 0.00769 0.00378 0.01114 2.18475 A21 2.08183 0.00050 0.00196 0.00600 0.00762 2.08945 A22 2.13678 -0.00072 0.00246 -0.00257 -0.00011 2.13667 A23 2.12879 -0.00042 0.00181 -0.00052 0.00129 2.13009 A24 2.01760 0.00114 -0.00428 0.00310 -0.00118 2.01643 D1 -3.12002 -0.00096 0.00238 -0.03125 -0.02898 3.13418 D2 -0.04454 0.00026 -0.00917 0.02533 0.01626 -0.02828 D3 0.02685 -0.00089 0.00414 -0.03455 -0.03051 -0.00366 D4 3.10234 0.00033 -0.00741 0.02203 0.01473 3.11706 D5 -1.15379 -0.00221 -0.02901 -0.07635 -0.10527 -1.25907 D6 0.84068 0.00011 -0.03496 -0.06370 -0.09865 0.74202 D7 3.03079 -0.00191 -0.02453 -0.09681 -0.12122 2.90957 D8 1.92359 -0.00098 -0.04006 -0.02098 -0.06108 1.86250 D9 -2.36513 0.00133 -0.04600 -0.00832 -0.05446 -2.41959 D10 -0.17502 -0.00069 -0.03558 -0.04143 -0.07703 -0.25205 D11 -2.93364 0.00079 -0.10104 -0.06044 -0.16150 -3.09513 D12 1.37181 -0.00216 -0.09023 -0.07830 -0.16854 1.20327 D13 -0.83696 0.00100 -0.10622 -0.03548 -0.14173 -0.97869 D14 1.25301 0.00057 -0.09586 -0.08550 -0.18136 1.07165 D15 -0.72473 -0.00238 -0.08505 -0.10337 -0.18840 -0.91313 D16 -2.93351 0.00078 -0.10104 -0.06054 -0.16159 -3.09510 D17 -0.72493 -0.00237 -0.08502 -0.10351 -0.18851 -0.91344 D18 -2.70266 -0.00532 -0.07421 -0.12137 -0.19555 -2.89822 D19 1.37175 -0.00216 -0.09019 -0.07855 -0.16874 1.20300 D20 -0.17626 -0.00068 -0.03572 -0.04168 -0.07744 -0.25370 D21 3.02966 -0.00191 -0.02467 -0.09719 -0.12175 2.90791 D22 1.92236 -0.00098 -0.04017 -0.02144 -0.06166 1.86070 D23 -1.15491 -0.00221 -0.02911 -0.07695 -0.10596 -1.26088 D24 -2.36627 0.00132 -0.04611 -0.00882 -0.05506 -2.42133 D25 0.83965 0.00010 -0.03505 -0.06433 -0.09937 0.74028 D26 -0.04468 0.00026 -0.00919 0.02543 0.01634 -0.02833 D27 3.10225 0.00033 -0.00742 0.02212 0.01481 3.11706 D28 -3.12003 -0.00096 0.00238 -0.03130 -0.02903 3.13413 D29 0.02690 -0.00089 0.00415 -0.03460 -0.03056 -0.00366 Item Value Threshold Converged? Maximum Force 0.009743 0.000450 NO RMS Force 0.002104 0.000300 NO Maximum Displacement 0.387523 0.001800 NO RMS Displacement 0.122736 0.001200 NO Predicted change in Energy=-2.303409D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.407977 -1.474572 0.065162 2 1 0 -3.037461 -2.293141 -0.524488 3 1 0 -4.416624 -1.577588 0.417741 4 6 0 -2.683982 -0.420585 0.333962 5 1 0 -3.101556 0.375818 0.922617 6 6 0 -1.246912 -0.213993 -0.099996 7 1 0 -0.603576 -0.872837 0.483724 8 1 0 -1.097728 -0.529432 -1.129520 9 6 0 -0.758563 1.234576 0.074936 10 1 0 0.261806 1.307458 -0.302274 11 1 0 -0.674998 1.468045 1.133337 12 6 0 -1.621712 2.250716 -0.644495 13 1 0 -2.299956 1.840333 -1.370477 14 6 0 -1.576585 3.543144 -0.458250 15 1 0 -0.920224 3.999234 0.260364 16 1 0 -2.197610 4.220491 -1.012896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074721 0.000000 3 H 1.073449 1.817114 0.000000 4 C 1.306642 2.090060 2.085119 0.000000 5 H 2.062297 3.036703 2.408339 1.074774 0.000000 6 C 2.507297 2.776529 3.489200 1.515312 2.198481 7 H 2.898611 2.992917 3.878190 2.134256 2.826955 8 H 2.767274 2.690594 3.808900 2.160979 3.007669 9 C 3.789324 4.242343 4.626790 2.552232 2.635459 10 H 4.619742 4.888646 5.543430 3.473988 3.698718 11 H 4.155619 4.740900 4.877266 2.870877 2.669372 12 C 4.191912 4.760818 4.857549 3.036716 2.856750 13 H 3.778540 4.283132 4.400021 2.857331 2.836485 14 C 5.367069 6.016707 5.920732 4.191070 3.776808 15 H 6.015777 6.685258 6.584111 4.759312 4.280879 16 H 5.921228 6.585688 6.370907 4.856971 4.398276 6 7 8 9 10 6 C 0.000000 7 H 1.090268 0.000000 8 H 1.087050 1.721822 0.000000 9 C 1.538649 2.152283 2.162747 0.000000 10 H 2.152199 2.473938 2.430398 1.090300 0.000000 11 H 2.162741 2.430396 3.047809 1.087061 1.721734 12 C 2.551813 3.473625 2.870372 1.514975 2.134126 13 H 2.635011 3.698251 2.668182 2.198193 2.826241 14 C 3.788550 4.618977 4.155211 2.506577 2.898672 15 H 4.241211 4.887457 4.740475 2.775581 2.993228 16 H 4.626215 5.542816 4.876998 3.488541 3.878076 11 12 13 14 15 11 H 0.000000 12 C 2.160909 0.000000 13 H 3.008018 1.074933 0.000000 14 C 2.766233 1.306557 2.062763 0.000000 15 H 2.688706 2.090016 3.037130 1.074818 0.000000 16 H 3.807968 2.085039 2.409044 1.073361 1.817102 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.683328 -0.667536 0.052130 2 1 0 -3.250520 -0.118632 0.781529 3 1 0 -3.166210 -1.537673 -0.350335 4 6 0 -1.484112 -0.305869 -0.319879 5 1 0 -0.953595 -0.891662 -1.048259 6 6 0 -0.748349 0.922043 0.177167 7 1 0 -1.210170 1.809760 -0.255692 8 1 0 -0.871037 1.046631 1.250062 9 6 0 0.748877 0.921877 -0.177450 10 1 0 1.210564 1.810086 0.254618 11 1 0 0.871552 1.045736 -1.250442 12 6 0 1.484264 -0.305383 0.320733 13 1 0 0.954051 -0.889497 1.050914 14 6 0 2.682720 -0.667959 -0.052541 15 1 0 3.248899 -0.120280 -0.783788 16 1 0 3.166039 -1.537511 0.350429 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5968061 1.7006928 1.5065476 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8828938426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685815249 A.U. after 12 cycles Convg = 0.4726D-08 -V/T = 2.0015 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 -0.008052197 -0.010534048 -0.003973075 2 1 0.001041728 -0.000005672 -0.000472930 3 1 0.000020234 0.000723381 0.000542901 4 6 0.006885268 0.011130275 0.002960167 5 1 -0.000921588 0.000279214 0.001395786 6 6 0.006836130 -0.007633971 -0.000599381 7 1 -0.001382920 0.003093114 0.001651589 8 1 -0.004636354 0.002506077 -0.000865195 9 6 0.009823397 0.001593095 0.002733371 10 1 -0.002614402 -0.001690853 -0.002161213 11 1 -0.005261153 0.000986308 -0.000369914 12 6 -0.001083882 -0.013234868 -0.002312882 13 1 -0.000501645 0.000356692 -0.001514665 14 6 -0.000446071 0.013644551 0.002963308 15 1 0.000642518 -0.000638473 0.000639221 16 1 -0.000349061 -0.000574822 -0.000617088 ------------------------------------------------------------------- Cartesian Forces: Max 0.013644551 RMS 0.004690381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012717107 RMS 0.002450440 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.50D-03 DEPred=-2.30D-03 R= 1.09D+00 SS= 1.41D+00 RLast= 6.13D-01 DXNew= 2.2920D+00 1.8384D+00 Trust test= 1.09D+00 RLast= 6.13D-01 DXMaxT set to 1.84D+00 ITU= 1 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.00237 0.00290 0.01264 0.01382 Eigenvalues --- 0.02399 0.02681 0.02681 0.02681 0.03655 Eigenvalues --- 0.03738 0.05215 0.05248 0.09400 0.09424 Eigenvalues --- 0.11434 0.12923 0.14833 0.15992 0.15998 Eigenvalues --- 0.16000 0.16000 0.16466 0.19488 0.21874 Eigenvalues --- 0.22002 0.26996 0.28293 0.28525 0.36434 Eigenvalues --- 0.37204 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37333 0.38627 0.53931 Eigenvalues --- 0.69003 0.94360 RFO step: Lambda=-2.36283457D-03 EMin= 1.74143140D-03 Quartic linear search produced a step of 0.88077. Iteration 1 RMS(Cart)= 0.16209280 RMS(Int)= 0.01351968 Iteration 2 RMS(Cart)= 0.02152491 RMS(Int)= 0.00034584 Iteration 3 RMS(Cart)= 0.00021197 RMS(Int)= 0.00032071 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00032071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03093 0.00062 0.00017 -0.00022 -0.00005 2.03088 R2 2.02852 0.00009 0.00062 -0.00097 -0.00035 2.02817 R3 2.46920 0.01259 -0.00435 0.01920 0.01485 2.48405 R4 2.03103 0.00133 0.00176 0.00230 0.00406 2.03509 R5 2.86352 0.00089 -0.00325 0.00963 0.00638 2.86991 R6 2.06031 -0.00180 0.00552 -0.01010 -0.00459 2.05572 R7 2.05423 -0.00054 0.00272 -0.00434 -0.00162 2.05261 R8 2.90762 0.00041 -0.00947 0.00929 -0.00019 2.90744 R9 2.06037 -0.00181 0.00554 -0.01009 -0.00455 2.05582 R10 2.05425 -0.00055 0.00275 -0.00434 -0.00158 2.05266 R11 2.86289 0.00109 -0.00359 0.00997 0.00638 2.86927 R12 2.03133 0.00120 0.00189 0.00212 0.00402 2.03535 R13 2.46904 0.01272 -0.00426 0.01928 0.01502 2.48405 R14 2.03111 0.00055 0.00024 -0.00038 -0.00014 2.03098 R15 2.02836 0.00016 0.00058 -0.00083 -0.00025 2.02811 A1 2.01646 0.00125 -0.00100 0.01265 0.01160 2.02806 A2 2.13675 -0.00070 -0.00026 -0.00737 -0.00767 2.12908 A3 2.12996 -0.00055 0.00127 -0.00523 -0.00401 2.12596 A4 2.08876 -0.00003 0.00639 -0.00189 0.00417 2.09293 A5 2.18528 -0.00143 0.01013 -0.02144 -0.01166 2.17362 A6 2.00897 0.00146 -0.01513 0.02223 0.00675 2.01573 A7 1.90063 0.00049 0.01536 0.01726 0.03294 1.93358 A8 1.94101 -0.00115 -0.00955 -0.02279 -0.03290 1.90811 A9 1.97882 -0.00125 -0.01322 -0.00900 -0.02272 1.95610 A10 1.82423 0.00227 0.00170 0.01603 0.01800 1.84223 A11 1.89733 -0.00022 0.00921 -0.00078 0.00858 1.90591 A12 1.91485 0.00017 -0.00127 0.00199 -0.00041 1.91444 A13 1.89719 -0.00023 0.00913 -0.00116 0.00811 1.90530 A14 1.91483 0.00016 -0.00115 0.00192 -0.00034 1.91449 A15 1.97865 -0.00118 -0.01332 -0.00868 -0.02250 1.95616 A16 1.82404 0.00229 0.00161 0.01596 0.01784 1.84188 A17 1.90083 0.00046 0.01540 0.01738 0.03310 1.93392 A18 1.94132 -0.00119 -0.00943 -0.02274 -0.03272 1.90860 A19 2.00881 0.00147 -0.01513 0.02237 0.00689 2.01570 A20 2.18475 -0.00130 0.00981 -0.02055 -0.01109 2.17367 A21 2.08945 -0.00017 0.00671 -0.00293 0.00345 2.09290 A22 2.13667 -0.00070 -0.00010 -0.00732 -0.00746 2.12920 A23 2.13009 -0.00055 0.00114 -0.00531 -0.00421 2.12588 A24 2.01643 0.00125 -0.00104 0.01268 0.01160 2.02803 D1 3.13418 -0.00013 -0.02553 0.05571 0.03003 -3.11897 D2 -0.02828 0.00007 0.01432 -0.01149 0.00298 -0.02529 D3 -0.00366 -0.00022 -0.02687 0.03922 0.01219 0.00853 D4 3.11706 -0.00002 0.01297 -0.02798 -0.01486 3.10221 D5 -1.25907 -0.00180 -0.09272 -0.07059 -0.16312 -1.42219 D6 0.74202 0.00058 -0.08689 -0.05380 -0.14112 0.60091 D7 2.90957 -0.00105 -0.10677 -0.07594 -0.18217 2.72740 D8 1.86250 -0.00163 -0.05380 -0.13530 -0.18911 1.67339 D9 -2.41959 0.00076 -0.04797 -0.11850 -0.16711 -2.58670 D10 -0.25205 -0.00087 -0.06785 -0.14065 -0.20815 -0.46020 D11 -3.09513 0.00111 -0.14224 -0.01144 -0.15371 3.03434 D12 1.20327 -0.00156 -0.14844 -0.03075 -0.17923 1.02404 D13 -0.97869 0.00076 -0.12483 0.00414 -0.12083 -1.09952 D14 1.07165 0.00147 -0.15974 -0.02693 -0.18658 0.88507 D15 -0.91313 -0.00120 -0.16594 -0.04624 -0.21211 -1.12524 D16 -3.09510 0.00111 -0.14232 -0.01135 -0.15370 3.03439 D17 -0.91344 -0.00119 -0.16603 -0.04657 -0.21253 -1.12597 D18 -2.89822 -0.00387 -0.17224 -0.06588 -0.23806 -3.13628 D19 1.20300 -0.00155 -0.14862 -0.03099 -0.17965 1.02335 D20 -0.25370 -0.00088 -0.06820 -0.14164 -0.20952 -0.46321 D21 2.90791 -0.00105 -0.10723 -0.07671 -0.18340 2.72451 D22 1.86070 -0.00163 -0.05430 -0.13650 -0.19082 1.66988 D23 -1.26088 -0.00180 -0.09333 -0.07157 -0.16470 -1.42558 D24 -2.42133 0.00075 -0.04850 -0.11968 -0.16881 -2.59014 D25 0.74028 0.00057 -0.08752 -0.05475 -0.14270 0.59758 D26 -0.02833 0.00007 0.01439 -0.01165 0.00291 -0.02543 D27 3.11706 -0.00002 0.01305 -0.02817 -0.01496 3.10210 D28 3.13413 -0.00013 -0.02557 0.05581 0.03008 -3.11898 D29 -0.00366 -0.00022 -0.02691 0.03928 0.01221 0.00855 Item Value Threshold Converged? Maximum Force 0.012717 0.000450 NO RMS Force 0.002450 0.000300 NO Maximum Displacement 0.544226 0.001800 NO RMS Displacement 0.171487 0.001200 NO Predicted change in Energy=-2.193169D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.446190 -1.364588 0.054485 2 1 0 -3.172464 -2.082318 -0.697119 3 1 0 -4.423792 -1.476654 0.483004 4 6 0 -2.625911 -0.412344 0.439564 5 1 0 -2.926952 0.276589 1.210609 6 6 0 -1.214026 -0.226541 -0.088144 7 1 0 -0.521722 -0.896371 0.417266 8 1 0 -1.181602 -0.510713 -1.136004 9 6 0 -0.723176 1.222865 0.071313 10 1 0 0.323918 1.279256 -0.218393 11 1 0 -0.750490 1.505296 1.119819 12 6 0 -1.559290 2.200585 -0.735136 13 1 0 -2.042426 1.789370 -1.605503 14 6 0 -1.676201 3.481544 -0.464211 15 1 0 -1.191768 3.930826 0.383461 16 1 0 -2.251564 4.140864 -1.085562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074696 0.000000 3 H 1.073264 1.823552 0.000000 4 C 1.314501 2.092746 2.089742 0.000000 5 H 2.073570 3.043706 2.417396 1.076923 0.000000 6 C 2.509591 2.765906 3.491646 1.518689 2.207717 7 H 2.983848 3.110427 3.945530 2.159257 2.791122 8 H 2.697170 2.574120 3.750471 2.139655 3.028644 9 C 3.756328 4.184941 4.599071 2.535728 2.655196 10 H 4.612817 4.873812 5.534235 3.463511 3.689925 11 H 4.078967 4.694486 4.773962 2.767181 2.500990 12 C 4.110273 4.576793 4.817813 3.056959 3.059115 13 H 3.830608 4.134261 4.549690 3.061094 3.316833 14 C 5.185257 5.766247 5.747190 4.108663 3.826373 15 H 5.764724 6.422516 6.300534 4.574170 4.128981 16 H 5.747768 6.302931 6.223784 4.816414 4.545456 6 7 8 9 10 6 C 0.000000 7 H 1.087841 0.000000 8 H 1.086193 1.731133 0.000000 9 C 1.538550 2.156717 2.161726 0.000000 10 H 2.156307 2.419199 2.512486 1.087894 0.000000 11 H 2.161782 2.512752 3.055960 1.086222 1.730970 12 C 2.535497 3.463483 2.766673 1.518350 2.159246 13 H 2.655658 3.690168 2.500366 2.207501 2.789959 14 C 3.755652 4.612588 4.078486 2.509318 2.985125 15 H 4.184090 4.873596 4.694267 2.765876 3.112933 16 H 4.598429 5.533948 4.773315 3.491282 3.946376 11 12 13 14 15 11 H 0.000000 12 C 2.139730 0.000000 13 H 3.029386 1.077059 0.000000 14 C 2.696599 1.314505 2.073673 0.000000 15 H 2.572964 2.092861 3.043917 1.074746 0.000000 16 H 3.750086 2.089671 2.417354 1.073230 1.823544 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591545 -0.746805 0.087648 2 1 0 -3.064336 -0.340209 0.962930 3 1 0 -3.088978 -1.576311 -0.377513 4 6 0 -1.475751 -0.248091 -0.396296 5 1 0 -1.041712 -0.668532 -1.287701 6 6 0 -0.747239 0.952523 0.181817 7 1 0 -1.199241 1.880493 -0.161638 8 1 0 -0.860481 0.955792 1.262086 9 6 0 0.747505 0.952505 -0.182709 10 1 0 1.198565 1.881504 0.159372 11 1 0 0.860800 0.954672 -1.263004 12 6 0 1.476402 -0.246534 0.397292 13 1 0 1.044143 -0.663897 1.291168 14 6 0 2.590748 -0.747523 -0.087649 15 1 0 3.061865 -0.344124 -0.965372 16 1 0 3.088651 -1.575837 0.379053 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7443513 1.7726497 1.5630310 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1606874119 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687965560 A.U. after 12 cycles Convg = 0.6631D-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 -0.001910400 -0.000897980 -0.000393305 2 1 -0.000230312 0.000429904 -0.000908747 3 1 -0.000175665 0.000243099 -0.000171969 4 6 0.005172422 -0.001254098 0.003683505 5 1 -0.000516766 -0.000243424 -0.000857162 6 6 -0.000058711 -0.002520707 -0.002942984 7 1 -0.002795090 0.001236295 0.003686498 8 1 -0.000283604 0.001419931 -0.000503662 9 6 0.001069754 0.002032375 0.003155213 10 1 -0.002097634 0.000538292 -0.004317579 11 1 -0.001246692 -0.000877100 0.000293217 12 6 0.005415942 -0.002439048 -0.002466274 13 1 -0.000385702 0.000614905 0.000813361 14 6 -0.000971770 0.001923608 0.000063087 15 1 -0.000651038 -0.000157262 0.000768921 16 1 -0.000334734 -0.000048789 0.000097879 ------------------------------------------------------------------- Cartesian Forces: Max 0.005415942 RMS 0.001927789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002819117 RMS 0.001131303 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.15D-03 DEPred=-2.19D-03 R= 9.80D-01 SS= 1.41D+00 RLast= 8.33D-01 DXNew= 3.0918D+00 2.5004D+00 Trust test= 9.80D-01 RLast= 8.33D-01 DXMaxT set to 2.50D+00 ITU= 1 1 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00073 0.00237 0.00571 0.01266 0.01588 Eigenvalues --- 0.02485 0.02681 0.02682 0.02764 0.03919 Eigenvalues --- 0.04134 0.04535 0.05277 0.09169 0.09212 Eigenvalues --- 0.12690 0.12756 0.14679 0.15981 0.15990 Eigenvalues --- 0.16000 0.16000 0.16261 0.19459 0.21882 Eigenvalues --- 0.22005 0.26994 0.28339 0.28530 0.36319 Eigenvalues --- 0.37174 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37286 0.38693 0.53931 Eigenvalues --- 0.68340 0.92208 RFO step: Lambda=-3.38439573D-03 EMin= 7.32020715D-04 Quartic linear search produced a step of 0.26631. Iteration 1 RMS(Cart)= 0.16065304 RMS(Int)= 0.02034707 Iteration 2 RMS(Cart)= 0.04784785 RMS(Int)= 0.00065899 Iteration 3 RMS(Cart)= 0.00090694 RMS(Int)= 0.00029430 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00029430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03088 0.00029 -0.00001 0.00120 0.00119 2.03207 R2 2.02817 0.00007 -0.00009 0.00095 0.00085 2.02903 R3 2.48405 0.00204 0.00396 -0.00570 -0.00174 2.48230 R4 2.03509 -0.00062 0.00108 -0.00283 -0.00175 2.03334 R5 2.86991 -0.00149 0.00170 -0.00952 -0.00782 2.86209 R6 2.05572 -0.00083 -0.00122 0.00560 0.00438 2.06010 R7 2.05261 0.00011 -0.00043 0.00664 0.00621 2.05881 R8 2.90744 0.00158 -0.00005 -0.00413 -0.00418 2.90326 R9 2.05582 -0.00084 -0.00121 0.00561 0.00440 2.06022 R10 2.05266 0.00009 -0.00042 0.00659 0.00617 2.05883 R11 2.86927 -0.00138 0.00170 -0.00964 -0.00795 2.86132 R12 2.03535 -0.00072 0.00107 -0.00298 -0.00191 2.03343 R13 2.48405 0.00204 0.00400 -0.00569 -0.00169 2.48237 R14 2.03098 0.00025 -0.00004 0.00115 0.00112 2.03209 R15 2.02811 0.00009 -0.00007 0.00096 0.00089 2.02900 A1 2.02806 0.00009 0.00309 0.00437 0.00731 2.03538 A2 2.12908 -0.00004 -0.00204 -0.00243 -0.00463 2.12446 A3 2.12596 -0.00003 -0.00107 -0.00152 -0.00274 2.12322 A4 2.09293 -0.00083 0.00111 -0.00225 -0.00202 2.09091 A5 2.17362 0.00070 -0.00311 0.01624 0.01226 2.18588 A6 2.01573 0.00017 0.00180 -0.01067 -0.00975 2.00598 A7 1.93358 -0.00278 0.00877 -0.04040 -0.03156 1.90202 A8 1.90811 0.00045 -0.00876 -0.00045 -0.00944 1.89867 A9 1.95610 0.00175 -0.00605 0.00419 -0.00216 1.95394 A10 1.84223 0.00189 0.00479 0.05447 0.05943 1.90166 A11 1.90591 0.00044 0.00228 0.00230 0.00440 1.91032 A12 1.91444 -0.00178 -0.00011 -0.01737 -0.01786 1.89659 A13 1.90530 0.00050 0.00216 0.00353 0.00550 1.91080 A14 1.91449 -0.00178 -0.00009 -0.01710 -0.01759 1.89691 A15 1.95616 0.00175 -0.00599 0.00374 -0.00255 1.95361 A16 1.84188 0.00190 0.00475 0.05475 0.05966 1.90154 A17 1.93392 -0.00282 0.00881 -0.04091 -0.03203 1.90189 A18 1.90860 0.00043 -0.00871 -0.00121 -0.01017 1.89843 A19 2.01570 0.00017 0.00184 -0.01052 -0.00956 2.00614 A20 2.17367 0.00071 -0.00295 0.01569 0.01186 2.18553 A21 2.09290 -0.00084 0.00092 -0.00184 -0.00180 2.09110 A22 2.12920 -0.00007 -0.00199 -0.00234 -0.00448 2.12473 A23 2.12588 -0.00002 -0.00112 -0.00169 -0.00296 2.12291 A24 2.02803 0.00010 0.00309 0.00445 0.00739 2.03541 D1 -3.11897 -0.00140 0.00800 -0.08765 -0.07973 3.08449 D2 -0.02529 -0.00030 0.00079 -0.00022 0.00065 -0.02464 D3 0.00853 -0.00027 0.00325 -0.05060 -0.04743 -0.03890 D4 3.10221 0.00084 -0.00396 0.03683 0.03295 3.13516 D5 -1.42219 -0.00161 -0.04344 -0.23899 -0.28221 -1.70440 D6 0.60091 -0.00064 -0.03758 -0.19633 -0.23404 0.36687 D7 2.72740 -0.00142 -0.04851 -0.21587 -0.26429 2.46311 D8 1.67339 -0.00057 -0.05036 -0.15487 -0.20513 1.46826 D9 -2.58670 0.00039 -0.04450 -0.11221 -0.15696 -2.74366 D10 -0.46020 -0.00038 -0.05543 -0.13174 -0.18722 -0.64742 D11 3.03434 0.00055 -0.04093 0.03771 -0.00326 3.03108 D12 1.02404 -0.00102 -0.04773 -0.02037 -0.06814 0.95590 D13 -1.09952 -0.00150 -0.03218 -0.00942 -0.04175 -1.14126 D14 0.88507 0.00259 -0.04969 0.08476 0.03513 0.92020 D15 -1.12524 0.00101 -0.05649 0.02668 -0.02974 -1.15498 D16 3.03439 0.00054 -0.04093 0.03763 -0.00335 3.03104 D17 -1.12597 0.00106 -0.05660 0.02785 -0.02867 -1.15465 D18 -3.13628 -0.00051 -0.06340 -0.03023 -0.09355 3.05336 D19 1.02335 -0.00099 -0.04784 -0.01928 -0.06716 0.95620 D20 -0.46321 -0.00040 -0.05580 -0.13304 -0.18887 -0.65209 D21 2.72451 -0.00144 -0.04884 -0.21720 -0.26596 2.45855 D22 1.66988 -0.00055 -0.05082 -0.15526 -0.20598 1.46391 D23 -1.42558 -0.00159 -0.04386 -0.23943 -0.28306 -1.70864 D24 -2.59014 0.00039 -0.04496 -0.11301 -0.15822 -2.74836 D25 0.59758 -0.00065 -0.03800 -0.19717 -0.23530 0.36228 D26 -0.02543 -0.00029 0.00077 -0.00019 0.00066 -0.02476 D27 3.10210 0.00084 -0.00398 0.03673 0.03283 3.13493 D28 -3.11898 -0.00140 0.00801 -0.08766 -0.07973 3.08448 D29 0.00855 -0.00027 0.00325 -0.05073 -0.04756 -0.03901 Item Value Threshold Converged? Maximum Force 0.002819 0.000450 NO RMS Force 0.001131 0.000300 NO Maximum Displacement 0.709799 0.001800 NO RMS Displacement 0.200620 0.001200 NO Predicted change in Energy=-2.535252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.484913 -1.173496 0.027661 2 1 0 -3.336537 -1.739496 -0.874532 3 1 0 -4.451191 -1.249231 0.489654 4 6 0 -2.539084 -0.412039 0.528738 5 1 0 -2.738067 0.181893 1.403623 6 6 0 -1.148578 -0.251056 -0.049573 7 1 0 -0.463486 -0.908285 0.486283 8 1 0 -1.169406 -0.541635 -1.099378 9 6 0 -0.649594 1.198606 0.049566 10 1 0 0.390825 1.247830 -0.272440 11 1 0 -0.713914 1.519576 1.088712 12 6 0 -1.473813 2.140018 -0.803100 13 1 0 -1.797572 1.733164 -1.745187 14 6 0 -1.829596 3.357264 -0.460599 15 1 0 -1.567377 3.775553 0.494716 16 1 0 -2.411352 3.978999 -1.114695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075325 0.000000 3 H 1.073716 1.828611 0.000000 4 C 1.313577 2.089794 2.087719 0.000000 5 H 2.070780 3.039719 2.412105 1.075999 0.000000 6 C 2.513030 2.771854 3.492044 1.514552 2.196747 7 H 3.067522 3.285902 4.002256 2.134519 2.683975 8 H 2.651610 2.486339 3.714273 2.131566 3.041250 9 C 3.696807 4.087305 4.542876 2.528628 2.688660 10 H 4.579763 4.814547 5.501020 3.461419 3.706127 11 H 4.007107 4.621042 4.689607 2.715872 2.446582 12 C 3.964097 4.304123 4.692867 3.069461 3.209707 13 H 3.799840 3.896898 4.575029 3.212860 3.634002 14 C 4.848326 5.330964 5.384751 3.961037 3.792575 15 H 5.328055 5.951515 5.793519 4.298988 3.887289 16 H 5.385696 5.797829 5.836889 4.690246 4.568006 6 7 8 9 10 6 C 0.000000 7 H 1.090157 0.000000 8 H 1.089477 1.773999 0.000000 9 C 1.536338 2.159710 2.149120 0.000000 10 H 2.160113 2.440151 2.514027 1.090222 0.000000 11 H 2.149364 2.513990 3.040362 1.089488 1.773987 12 C 2.528006 3.460552 2.715089 1.514145 2.134122 13 H 2.689503 3.706277 2.446706 2.196530 2.682091 14 C 3.694956 4.577964 4.005659 2.512465 3.068451 15 H 4.084755 4.812170 4.619267 2.771487 3.288232 16 H 4.541194 5.499350 4.688155 3.491401 4.002609 11 12 13 14 15 11 H 0.000000 12 C 2.131044 0.000000 13 H 3.041532 1.076047 0.000000 14 C 2.649945 1.313612 2.070965 0.000000 15 H 2.484082 2.089989 3.039985 1.075338 0.000000 16 H 3.712824 2.087563 2.412058 1.073702 1.828630 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.421646 -0.862427 0.131049 2 1 0 -2.755642 -0.640162 1.128731 3 1 0 -2.896468 -1.689569 -0.362151 4 6 0 -1.467182 -0.170251 -0.448067 5 1 0 -1.120599 -0.452292 -1.426897 6 6 0 -0.749064 1.012802 0.167205 7 1 0 -1.203406 1.933306 -0.199793 8 1 0 -0.863791 0.968610 1.249722 9 6 0 0.750083 1.012836 -0.168787 10 1 0 1.204428 1.934284 0.196026 11 1 0 0.865186 0.965995 -1.251164 12 6 0 1.468218 -0.168290 0.449159 13 1 0 1.124676 -0.445495 1.430492 14 6 0 2.419621 -0.864304 -0.130473 15 1 0 2.750465 -0.647008 -1.130311 16 1 0 2.894970 -1.689864 0.364834 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6771893 1.9358795 1.6591403 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4130409755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689600948 A.U. after 12 cycles Convg = 0.7121D-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 -0.001770601 -0.000569446 -0.002046877 2 1 -0.000280191 -0.001066198 0.001040054 3 1 0.000185801 -0.000252293 -0.000616307 4 6 0.001885396 0.005997592 -0.000071799 5 1 0.000063422 -0.002463418 0.002503528 6 6 -0.003873438 -0.004936731 -0.004076352 7 1 -0.000697359 0.001753512 -0.002790387 8 1 0.003196956 -0.003166501 0.003749829 9 6 -0.000769465 0.006538343 0.003571975 10 1 -0.002256976 -0.000802739 0.002438305 11 1 0.005189521 0.000158518 -0.002698521 12 6 -0.002339179 -0.005660324 -0.000027286 13 1 0.002121264 0.001730883 -0.002193535 14 6 -0.001479722 0.001676706 0.001545071 15 1 0.000687216 0.000904531 -0.001003466 16 1 0.000137355 0.000157565 0.000675770 ------------------------------------------------------------------- Cartesian Forces: Max 0.006538343 RMS 0.002605964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005006061 RMS 0.001489039 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.64D-03 DEPred=-2.54D-03 R= 6.45D-01 SS= 1.41D+00 RLast= 8.18D-01 DXNew= 4.2051D+00 2.4525D+00 Trust test= 6.45D-01 RLast= 8.18D-01 DXMaxT set to 2.50D+00 ITU= 1 1 1 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.00237 0.00546 0.01268 0.01832 Eigenvalues --- 0.02604 0.02681 0.02682 0.03052 0.03906 Eigenvalues --- 0.04081 0.05350 0.06458 0.09061 0.09166 Eigenvalues --- 0.12659 0.13122 0.14695 0.15973 0.15996 Eigenvalues --- 0.16000 0.16000 0.16222 0.19970 0.22003 Eigenvalues --- 0.22020 0.27599 0.28198 0.28524 0.36693 Eigenvalues --- 0.37152 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37357 0.38601 0.53930 Eigenvalues --- 0.67478 0.92258 RFO step: Lambda=-1.99700673D-03 EMin= 9.30744928D-04 Quartic linear search produced a step of -0.03566. Iteration 1 RMS(Cart)= 0.12210636 RMS(Int)= 0.00483606 Iteration 2 RMS(Cart)= 0.00713129 RMS(Int)= 0.00002762 Iteration 3 RMS(Cart)= 0.00002057 RMS(Int)= 0.00002103 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03207 -0.00035 -0.00004 -0.00077 -0.00081 2.03126 R2 2.02903 -0.00041 -0.00003 -0.00084 -0.00087 2.02816 R3 2.48230 0.00306 0.00006 0.00538 0.00544 2.48774 R4 2.03334 0.00066 0.00006 0.00180 0.00186 2.03521 R5 2.86209 0.00006 0.00028 -0.00169 -0.00141 2.86067 R6 2.06010 -0.00287 -0.00016 -0.00565 -0.00581 2.05429 R7 2.05881 -0.00283 -0.00022 -0.00555 -0.00577 2.05304 R8 2.90326 0.00501 0.00015 0.00941 0.00956 2.91281 R9 2.06022 -0.00291 -0.00016 -0.00574 -0.00589 2.05433 R10 2.05883 -0.00283 -0.00022 -0.00556 -0.00578 2.05305 R11 2.86132 0.00030 0.00028 -0.00107 -0.00079 2.86053 R12 2.03343 0.00063 0.00007 0.00172 0.00179 2.03523 R13 2.48237 0.00303 0.00006 0.00535 0.00541 2.48777 R14 2.03209 -0.00037 -0.00004 -0.00082 -0.00086 2.03123 R15 2.02900 -0.00039 -0.00003 -0.00080 -0.00083 2.02817 A1 2.03538 -0.00085 -0.00026 -0.00094 -0.00123 2.03415 A2 2.12446 0.00060 0.00016 0.00083 0.00096 2.12542 A3 2.12322 0.00026 0.00010 0.00034 0.00040 2.12362 A4 2.09091 -0.00023 0.00007 -0.00003 0.00000 2.09091 A5 2.18588 -0.00140 -0.00044 -0.00369 -0.00417 2.18171 A6 2.00598 0.00166 0.00035 0.00425 0.00455 2.01053 A7 1.90202 0.00124 0.00113 0.00607 0.00718 1.90919 A8 1.89867 0.00084 0.00034 0.00775 0.00811 1.90678 A9 1.95394 -0.00151 0.00008 -0.01149 -0.01140 1.94255 A10 1.90166 -0.00216 -0.00212 -0.01402 -0.01613 1.88553 A11 1.91032 -0.00037 -0.00016 -0.00200 -0.00213 1.90819 A12 1.89659 0.00191 0.00064 0.01346 0.01413 1.91071 A13 1.91080 -0.00046 -0.00020 -0.00243 -0.00260 1.90820 A14 1.89691 0.00186 0.00063 0.01325 0.01391 1.91081 A15 1.95361 -0.00140 0.00009 -0.01117 -0.01106 1.94255 A16 1.90154 -0.00213 -0.00213 -0.01392 -0.01604 1.88551 A17 1.90189 0.00125 0.00114 0.00613 0.00725 1.90914 A18 1.89843 0.00084 0.00036 0.00791 0.00830 1.90673 A19 2.00614 0.00162 0.00034 0.00415 0.00445 2.01060 A20 2.18553 -0.00129 -0.00042 -0.00325 -0.00372 2.18181 A21 2.09110 -0.00030 0.00006 -0.00038 -0.00036 2.09074 A22 2.12473 0.00055 0.00016 0.00064 0.00077 2.12550 A23 2.12291 0.00032 0.00011 0.00053 0.00061 2.12352 A24 2.03541 -0.00085 -0.00026 -0.00095 -0.00125 2.03417 D1 3.08449 0.00173 0.00284 0.02915 0.03198 3.11647 D2 -0.02464 0.00051 -0.00002 0.00831 0.00830 -0.01635 D3 -0.03890 0.00068 0.00169 0.01387 0.01555 -0.02335 D4 3.13516 -0.00054 -0.00118 -0.00697 -0.00814 3.12702 D5 -1.70440 0.00021 0.01006 -0.16061 -0.15055 -1.85495 D6 0.36687 -0.00120 0.00835 -0.16951 -0.16115 0.20571 D7 2.46311 0.00081 0.00943 -0.15480 -0.14535 2.31775 D8 1.46826 -0.00093 0.00732 -0.18049 -0.17320 1.29506 D9 -2.74366 -0.00233 0.00560 -0.18940 -0.18380 -2.92746 D10 -0.64742 -0.00033 0.00668 -0.17468 -0.16800 -0.81542 D11 3.03108 -0.00071 0.00012 0.00872 0.00884 3.03992 D12 0.95590 0.00104 0.00243 0.01915 0.02159 0.97750 D13 -1.14126 -0.00036 0.00149 0.00749 0.00902 -1.13224 D14 0.92020 -0.00103 -0.00125 0.00994 0.00865 0.92885 D15 -1.15498 0.00072 0.00106 0.02036 0.02140 -1.13358 D16 3.03104 -0.00069 0.00012 0.00871 0.00883 3.03987 D17 -1.15465 0.00067 0.00102 0.02011 0.02112 -1.13353 D18 3.05336 0.00241 0.00334 0.03053 0.03387 3.08723 D19 0.95620 0.00101 0.00239 0.01888 0.02129 0.97749 D20 -0.65209 -0.00031 0.00674 -0.17439 -0.16765 -0.81974 D21 2.45855 0.00082 0.00948 -0.15492 -0.14542 2.31313 D22 1.46391 -0.00095 0.00735 -0.18049 -0.17318 1.29073 D23 -1.70864 0.00018 0.01009 -0.16103 -0.15094 -1.85958 D24 -2.74836 -0.00231 0.00564 -0.18915 -0.18351 -2.93187 D25 0.36228 -0.00118 0.00839 -0.16969 -0.16128 0.20100 D26 -0.02476 0.00052 -0.00002 0.00870 0.00869 -0.01607 D27 3.13493 -0.00052 -0.00117 -0.00642 -0.00758 3.12735 D28 3.08448 0.00173 0.00284 0.02911 0.03195 3.11643 D29 -0.03901 0.00069 0.00170 0.01399 0.01568 -0.02334 Item Value Threshold Converged? Maximum Force 0.005006 0.000450 NO RMS Force 0.001489 0.000300 NO Maximum Displacement 0.422948 0.001800 NO RMS Displacement 0.123420 0.001200 NO Predicted change in Energy=-1.353477D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.507580 -1.033154 0.004199 2 1 0 -3.408492 -1.515681 -0.951182 3 1 0 -4.468384 -1.099619 0.477814 4 6 0 -2.503618 -0.391867 0.564440 5 1 0 -2.644808 0.100087 1.512040 6 6 0 -1.115446 -0.266532 -0.026215 7 1 0 -0.430735 -0.908877 0.521792 8 1 0 -1.134639 -0.599842 -1.060067 9 6 0 -0.610002 1.188330 0.035402 10 1 0 0.423488 1.224758 -0.299805 11 1 0 -0.642920 1.540134 1.062768 12 6 0 -1.451812 2.100063 -0.831469 13 1 0 -1.653388 1.732133 -1.823394 14 6 0 -1.938740 3.263431 -0.453876 15 1 0 -1.776692 3.650730 0.535626 16 1 0 -2.519887 3.873573 -1.118623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074897 0.000000 3 H 1.073254 1.827159 0.000000 4 C 1.316458 2.092575 2.090150 0.000000 5 H 2.074174 3.043252 2.415440 1.076985 0.000000 6 C 2.512158 2.770198 3.491457 1.513804 2.199905 7 H 3.122551 3.377115 4.042392 2.136811 2.626922 8 H 2.636527 2.453778 3.705228 2.134569 3.063698 9 C 3.651291 4.014545 4.507500 2.522436 2.739556 10 H 4.543554 4.755877 5.471548 3.453743 3.736590 11 H 3.993577 4.587199 4.684511 2.728214 2.506618 12 C 3.839475 4.112971 4.588234 3.043776 3.303812 13 H 3.798017 3.793341 4.608533 3.306965 3.843384 14 C 4.596926 5.024678 5.128679 3.836307 3.790792 15 H 5.021668 5.618289 5.460253 4.107534 3.783395 16 H 5.129545 5.464587 5.574755 4.585515 4.601651 6 7 8 9 10 6 C 0.000000 7 H 1.087083 0.000000 8 H 1.086423 1.758768 0.000000 9 C 1.541394 2.160322 2.161680 0.000000 10 H 2.160351 2.440720 2.516927 1.087103 0.000000 11 H 2.161760 2.517008 3.054131 1.086430 1.758777 12 C 2.522369 3.453640 2.728066 1.513726 2.136721 13 H 2.741148 3.737607 2.507963 2.199886 2.625293 14 C 3.649841 4.542484 3.992358 2.512166 3.124108 15 H 4.012213 4.754135 4.585393 2.770343 3.379953 16 H 4.506249 5.470589 4.683352 3.491412 4.043531 11 12 13 14 15 11 H 0.000000 12 C 2.134470 0.000000 13 H 3.063958 1.076995 0.000000 14 C 2.636117 1.316473 2.074097 0.000000 15 H 2.453148 2.092621 3.043220 1.074883 0.000000 16 H 3.704917 2.090115 2.415220 1.073263 1.827166 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.293950 -0.932624 0.158814 2 1 0 -2.545095 -0.790466 1.194246 3 1 0 -2.767071 -1.756264 -0.340833 4 6 0 -1.448408 -0.139321 -0.464716 5 1 0 -1.201825 -0.324931 -1.496531 6 6 0 -0.753469 1.051779 0.159738 7 1 0 -1.201340 1.968480 -0.215523 8 1 0 -0.894643 1.024814 1.236612 9 6 0 0.754168 1.051958 -0.161080 10 1 0 1.201526 1.969552 0.212666 11 1 0 0.895471 1.023250 -1.237899 12 6 0 1.449781 -0.137599 0.465373 13 1 0 1.206521 -0.319169 1.498705 14 6 0 2.292040 -0.934476 -0.158076 15 1 0 2.539911 -0.796613 -1.194863 16 1 0 2.765570 -1.756960 0.343105 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1070535 2.0767951 1.7324983 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2286703525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691083807 A.U. after 12 cycles Convg = 0.3573D-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 0.001199999 0.000761693 0.000505090 2 1 -0.000269249 -0.000391187 0.000404592 3 1 -0.000247238 0.000171685 -0.000547584 4 6 0.000444652 0.000139076 -0.000921071 5 1 0.000130823 -0.001475587 0.000531262 6 6 -0.004299427 -0.002079065 -0.000359932 7 1 -0.000001876 0.000468243 -0.000269373 8 1 0.001752965 -0.001014117 0.001301882 9 6 -0.001997185 0.004337327 -0.000426085 10 1 -0.000361327 -0.000347612 0.000237144 11 1 0.002227122 -0.000409298 -0.000805773 12 6 0.000012098 -0.000297456 0.000962305 13 1 0.001130960 0.001017845 -0.000363981 14 6 0.000552288 -0.001386524 -0.000307878 15 1 0.000136181 0.000444458 -0.000414917 16 1 -0.000410785 0.000060520 0.000474319 ------------------------------------------------------------------- Cartesian Forces: Max 0.004337327 RMS 0.001218431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003624324 RMS 0.000780673 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 Update second derivatives using D2CorX and points 9 10 DE= -1.48D-03 DEPred=-1.35D-03 R= 1.10D+00 SS= 1.41D+00 RLast= 5.76D-01 DXNew= 4.2051D+00 1.7269D+00 Trust test= 1.10D+00 RLast= 5.76D-01 DXMaxT set to 2.50D+00 ITU= 1 1 1 1 1 0 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00126 0.00237 0.00460 0.01264 0.01814 Eigenvalues --- 0.02492 0.02681 0.02681 0.03001 0.03815 Eigenvalues --- 0.04106 0.05336 0.05521 0.08992 0.09202 Eigenvalues --- 0.12613 0.13099 0.14670 0.15930 0.16000 Eigenvalues --- 0.16000 0.16000 0.16172 0.19612 0.21966 Eigenvalues --- 0.22002 0.26431 0.27918 0.28528 0.35910 Eigenvalues --- 0.37182 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37288 0.38590 0.53930 Eigenvalues --- 0.67878 0.95803 RFO step: Lambda=-3.37358680D-04 EMin= 1.26236139D-03 Quartic linear search produced a step of 0.63606. Iteration 1 RMS(Cart)= 0.10061062 RMS(Int)= 0.00257942 Iteration 2 RMS(Cart)= 0.00408498 RMS(Int)= 0.00002276 Iteration 3 RMS(Cart)= 0.00000634 RMS(Int)= 0.00002217 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03126 -0.00021 -0.00051 -0.00034 -0.00086 2.03040 R2 2.02816 -0.00003 -0.00056 0.00045 -0.00011 2.02805 R3 2.48774 -0.00094 0.00346 -0.00280 0.00066 2.48841 R4 2.03521 -0.00022 0.00119 -0.00077 0.00041 2.03562 R5 2.86067 -0.00110 -0.00090 -0.00695 -0.00785 2.85283 R6 2.05429 -0.00041 -0.00370 0.00228 -0.00141 2.05288 R7 2.05304 -0.00096 -0.00367 -0.00062 -0.00429 2.04875 R8 2.91281 0.00362 0.00608 0.00779 0.01386 2.92668 R9 2.05433 -0.00043 -0.00375 0.00226 -0.00148 2.05284 R10 2.05305 -0.00096 -0.00368 -0.00063 -0.00431 2.04875 R11 2.86053 -0.00109 -0.00050 -0.00722 -0.00772 2.85281 R12 2.03523 -0.00022 0.00114 -0.00075 0.00039 2.03561 R13 2.48777 -0.00095 0.00344 -0.00278 0.00066 2.48843 R14 2.03123 -0.00020 -0.00055 -0.00029 -0.00084 2.03040 R15 2.02817 -0.00004 -0.00053 0.00041 -0.00012 2.02805 A1 2.03415 -0.00055 -0.00078 -0.00143 -0.00224 2.03191 A2 2.12542 0.00025 0.00061 0.00010 0.00068 2.12610 A3 2.12362 0.00030 0.00026 0.00131 0.00154 2.12516 A4 2.09091 -0.00022 0.00000 0.00056 0.00050 2.09141 A5 2.18171 -0.00024 -0.00265 0.00272 0.00001 2.18172 A6 2.01053 0.00046 0.00290 -0.00332 -0.00048 2.01006 A7 1.90919 -0.00051 0.00456 -0.00591 -0.00138 1.90781 A8 1.90678 0.00001 0.00516 0.00483 0.00997 1.91675 A9 1.94255 0.00196 -0.00725 0.00750 0.00023 1.94278 A10 1.88553 -0.00037 -0.01026 0.00529 -0.00496 1.88057 A11 1.90819 -0.00083 -0.00136 -0.00666 -0.00801 1.90017 A12 1.91071 -0.00034 0.00898 -0.00509 0.00388 1.91459 A13 1.90820 -0.00082 -0.00165 -0.00628 -0.00793 1.90027 A14 1.91081 -0.00034 0.00885 -0.00502 0.00381 1.91462 A15 1.94255 0.00194 -0.00704 0.00710 0.00004 1.94258 A16 1.88551 -0.00037 -0.01020 0.00534 -0.00484 1.88066 A17 1.90914 -0.00050 0.00461 -0.00591 -0.00133 1.90781 A18 1.90673 0.00003 0.00528 0.00474 0.01001 1.91674 A19 2.01060 0.00045 0.00283 -0.00336 -0.00059 2.01001 A20 2.18181 -0.00026 -0.00236 0.00246 0.00004 2.18185 A21 2.09074 -0.00019 -0.00023 0.00086 0.00058 2.09132 A22 2.12550 0.00024 0.00049 0.00014 0.00060 2.12610 A23 2.12352 0.00031 0.00039 0.00127 0.00164 2.12515 A24 2.03417 -0.00055 -0.00079 -0.00144 -0.00226 2.03191 D1 3.11647 0.00057 0.02034 -0.00012 0.02022 3.13668 D2 -0.01635 0.00019 0.00528 0.00501 0.01029 -0.00605 D3 -0.02335 0.00059 0.00989 0.01554 0.02542 0.00207 D4 3.12702 0.00021 -0.00518 0.02067 0.01550 -3.14066 D5 -1.85495 0.00003 -0.09576 -0.04342 -0.13918 -1.99413 D6 0.20571 -0.00070 -0.10250 -0.03764 -0.14015 0.06557 D7 2.31775 0.00014 -0.09245 -0.03598 -0.12841 2.18935 D8 1.29506 -0.00033 -0.11017 -0.03851 -0.14869 1.14637 D9 -2.92746 -0.00106 -0.11691 -0.03274 -0.14966 -3.07712 D10 -0.81542 -0.00021 -0.10686 -0.03107 -0.13792 -0.95334 D11 3.03992 -0.00052 0.00562 0.04307 0.04869 3.08861 D12 0.97750 0.00061 0.01373 0.04324 0.05699 1.03448 D13 -1.13224 -0.00045 0.00574 0.03606 0.04182 -1.09043 D14 0.92885 -0.00059 0.00550 0.05007 0.05554 0.98440 D15 -1.13358 0.00054 0.01361 0.05024 0.06384 -1.06973 D16 3.03987 -0.00052 0.00561 0.04306 0.04868 3.08855 D17 -1.13353 0.00054 0.01343 0.05056 0.06398 -1.06954 D18 3.08723 0.00167 0.02154 0.05074 0.07228 -3.12367 D19 0.97749 0.00061 0.01354 0.04356 0.05712 1.03461 D20 -0.81974 -0.00021 -0.10663 -0.02724 -0.13387 -0.95360 D21 2.31313 0.00015 -0.09249 -0.03168 -0.12415 2.18898 D22 1.29073 -0.00033 -0.11015 -0.03447 -0.14463 1.14610 D23 -1.85958 0.00003 -0.09601 -0.03890 -0.13491 -1.99450 D24 -2.93187 -0.00105 -0.11672 -0.02867 -0.14541 -3.07728 D25 0.20100 -0.00069 -0.10258 -0.03311 -0.13570 0.06530 D26 -0.01607 0.00020 0.00553 0.00501 0.01055 -0.00552 D27 3.12735 0.00021 -0.00482 0.02019 0.01538 -3.14046 D28 3.11643 0.00057 0.02032 0.00037 0.02068 3.13710 D29 -0.02334 0.00059 0.00997 0.01555 0.02551 0.00217 Item Value Threshold Converged? Maximum Force 0.003624 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.339403 0.001800 NO RMS Displacement 0.100843 0.001200 NO Predicted change in Energy=-5.493466D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.516916 -0.917327 -0.020019 2 1 0 -3.441358 -1.336077 -1.006612 3 1 0 -4.484244 -0.957593 0.443022 4 6 0 -2.480348 -0.376619 0.585907 5 1 0 -2.593353 0.038009 1.573674 6 6 0 -1.090673 -0.279815 0.004119 7 1 0 -0.412508 -0.894102 0.589668 8 1 0 -1.089554 -0.661413 -1.010656 9 6 0 -0.577249 1.181310 0.012950 10 1 0 0.442013 1.197970 -0.362435 11 1 0 -0.561218 1.556904 1.029836 12 6 0 -1.440882 2.071287 -0.847917 13 1 0 -1.567583 1.741113 -1.865410 14 6 0 -2.021944 3.181213 -0.442399 15 1 0 -1.920485 3.537940 0.566003 16 1 0 -2.627356 3.774865 -1.100282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074443 0.000000 3 H 1.073198 1.825460 0.000000 4 C 1.316809 2.092897 2.091303 0.000000 5 H 2.074968 3.043863 2.417658 1.077204 0.000000 6 C 2.508717 2.768210 3.488316 1.509650 2.196032 7 H 3.163797 3.452157 4.074871 2.131611 2.567719 8 H 2.634187 2.446665 3.704704 2.136453 3.070727 9 C 3.612064 3.947133 4.474872 2.525313 2.794221 10 H 4.501650 4.681552 5.437208 3.452373 3.782522 11 H 3.995017 4.561980 4.696507 2.760189 2.594682 12 C 3.731910 3.954392 4.483603 3.021355 3.365488 13 H 3.777919 3.703736 4.595518 3.365544 3.972413 14 C 4.383079 4.768541 4.896592 3.731718 3.777670 15 H 4.768797 5.342492 5.176660 3.954443 3.703737 16 H 4.896423 5.176205 5.312813 4.483265 4.595138 6 7 8 9 10 6 C 0.000000 7 H 1.086335 0.000000 8 H 1.084154 1.753161 0.000000 9 C 1.548731 2.160342 2.169298 0.000000 10 H 2.160402 2.452238 2.494633 1.086318 0.000000 11 H 2.169321 2.494653 3.060013 1.084152 1.753205 12 C 2.525132 3.452207 2.759994 1.509640 2.131588 13 H 2.794053 3.782323 2.594465 2.195991 2.567570 14 C 3.611836 4.501515 3.994752 2.508804 3.163974 15 H 3.947094 4.681618 4.561893 2.768367 3.452369 16 H 4.474542 5.436979 4.696109 3.488374 4.075025 11 12 13 14 15 11 H 0.000000 12 C 2.136434 0.000000 13 H 3.070692 1.077201 0.000000 14 C 2.634307 1.316819 2.074920 0.000000 15 H 2.446886 2.092907 3.043829 1.074441 0.000000 16 H 3.704818 2.091312 2.417579 1.073199 1.825460 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.183929 -0.982981 0.183763 2 1 0 -2.366874 -0.888569 1.238298 3 1 0 -2.638897 -1.822232 -0.306558 4 6 0 -1.435371 -0.119869 -0.470977 5 1 0 -1.269401 -0.247868 -1.527594 6 6 0 -0.760807 1.082640 0.143825 7 1 0 -1.196357 1.988566 -0.268145 8 1 0 -0.930282 1.091787 1.214611 9 6 0 0.760969 1.082750 -0.143859 10 1 0 1.196505 1.988615 0.268213 11 1 0 0.930477 1.091895 -1.214639 12 6 0 1.435413 -0.119819 0.470929 13 1 0 1.269508 -0.247702 1.527566 14 6 0 2.183718 -0.983236 -0.183720 15 1 0 2.366958 -0.888816 -1.238202 16 1 0 2.638405 -1.822589 0.306690 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7319073 2.2094236 1.7954152 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0560740407 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691582068 A.U. after 12 cycles Convg = 0.2794D-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 0.001349151 0.001134148 0.000954206 2 1 -0.000121509 -0.000086509 -0.000068622 3 1 -0.000058453 -0.000246200 -0.000058490 4 6 -0.000729248 -0.001650588 -0.000247821 5 1 -0.000304871 -0.000206384 -0.000320970 6 6 -0.001770524 0.000135958 0.001302935 7 1 0.000544586 -0.000013627 -0.000082096 8 1 0.000553158 -0.000265544 -0.000374085 9 6 -0.001187496 0.000908151 -0.001665075 10 1 0.000411105 -0.000329957 0.000203351 11 1 0.000507662 -0.000108043 0.000506478 12 6 0.000396996 0.001787844 0.000194067 13 1 -0.000179979 0.000363836 0.000260089 14 6 0.000561831 -0.001793722 -0.000721688 15 1 -0.000070530 0.000137879 0.000054983 16 1 0.000098120 0.000232757 0.000062739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001793722 RMS 0.000749496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002545811 RMS 0.000646770 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 10 11 DE= -4.98D-04 DEPred=-5.49D-04 R= 9.07D-01 SS= 1.41D+00 RLast= 5.14D-01 DXNew= 4.2051D+00 1.5418D+00 Trust test= 9.07D-01 RLast= 5.14D-01 DXMaxT set to 2.50D+00 ITU= 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00167 0.00237 0.00441 0.01265 0.01826 Eigenvalues --- 0.02550 0.02681 0.02682 0.02987 0.03709 Eigenvalues --- 0.04091 0.05279 0.05345 0.08987 0.09204 Eigenvalues --- 0.12620 0.13089 0.14686 0.15914 0.16000 Eigenvalues --- 0.16000 0.16001 0.16161 0.19556 0.21955 Eigenvalues --- 0.22002 0.26322 0.27915 0.28529 0.35896 Eigenvalues --- 0.37179 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37301 0.38600 0.53930 Eigenvalues --- 0.66956 0.94389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-3.56093576D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05927 -0.05927 Iteration 1 RMS(Cart)= 0.00722283 RMS(Int)= 0.00002615 Iteration 2 RMS(Cart)= 0.00003045 RMS(Int)= 0.00000733 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000733 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03040 0.00009 -0.00005 0.00013 0.00008 2.03048 R2 2.02805 0.00004 -0.00001 0.00001 0.00000 2.02805 R3 2.48841 -0.00163 0.00004 -0.00133 -0.00129 2.48712 R4 2.03562 -0.00034 0.00002 -0.00020 -0.00018 2.03545 R5 2.85283 0.00004 -0.00047 -0.00001 -0.00048 2.85235 R6 2.05288 0.00030 -0.00008 0.00041 0.00032 2.05320 R7 2.04875 0.00044 -0.00025 0.00064 0.00039 2.04914 R8 2.92668 0.00130 0.00082 0.00194 0.00276 2.92943 R9 2.05284 0.00031 -0.00009 0.00042 0.00033 2.05318 R10 2.04875 0.00045 -0.00026 0.00065 0.00039 2.04914 R11 2.85281 0.00005 -0.00046 0.00007 -0.00039 2.85242 R12 2.03561 -0.00034 0.00002 -0.00020 -0.00017 2.03544 R13 2.48843 -0.00165 0.00004 -0.00135 -0.00131 2.48711 R14 2.03040 0.00009 -0.00005 0.00013 0.00008 2.03048 R15 2.02805 0.00003 -0.00001 0.00001 0.00000 2.02805 A1 2.03191 -0.00022 -0.00013 -0.00052 -0.00066 2.03125 A2 2.12610 0.00006 0.00004 0.00009 0.00012 2.12622 A3 2.12516 0.00015 0.00009 0.00048 0.00056 2.12572 A4 2.09141 -0.00033 0.00003 -0.00078 -0.00075 2.09067 A5 2.18172 -0.00004 0.00000 -0.00033 -0.00033 2.18138 A6 2.01006 0.00038 -0.00003 0.00111 0.00108 2.01114 A7 1.90781 -0.00060 -0.00008 0.00093 0.00086 1.90867 A8 1.91675 -0.00039 0.00059 0.00430 0.00488 1.92163 A9 1.94278 0.00251 0.00001 0.00385 0.00385 1.94664 A10 1.88057 0.00017 -0.00029 -0.00229 -0.00259 1.87798 A11 1.90017 -0.00097 -0.00047 -0.00595 -0.00643 1.89375 A12 1.91459 -0.00081 0.00023 -0.00113 -0.00092 1.91367 A13 1.90027 -0.00099 -0.00047 -0.00610 -0.00658 1.89370 A14 1.91462 -0.00082 0.00023 -0.00117 -0.00097 1.91366 A15 1.94258 0.00255 0.00000 0.00405 0.00404 1.94662 A16 1.88066 0.00018 -0.00029 -0.00236 -0.00266 1.87800 A17 1.90781 -0.00060 -0.00008 0.00097 0.00090 1.90871 A18 1.91674 -0.00040 0.00059 0.00432 0.00490 1.92165 A19 2.01001 0.00038 -0.00003 0.00114 0.00110 2.01111 A20 2.18185 -0.00007 0.00000 -0.00033 -0.00033 2.18152 A21 2.09132 -0.00032 0.00003 -0.00081 -0.00077 2.09055 A22 2.12610 0.00006 0.00004 0.00007 0.00010 2.12620 A23 2.12515 0.00015 0.00010 0.00049 0.00058 2.12573 A24 2.03191 -0.00021 -0.00013 -0.00052 -0.00066 2.03125 D1 3.13668 0.00002 0.00120 0.00042 0.00162 3.13830 D2 -0.00605 0.00001 0.00061 0.00293 0.00354 -0.00251 D3 0.00207 -0.00015 0.00151 -0.00808 -0.00657 -0.00450 D4 -3.14066 -0.00016 0.00092 -0.00557 -0.00465 3.13787 D5 -1.99413 0.00010 -0.00825 0.00047 -0.00778 -2.00191 D6 0.06557 -0.00028 -0.00831 0.00077 -0.00754 0.05802 D7 2.18935 0.00010 -0.00761 0.00483 -0.00278 2.18657 D8 1.14637 0.00009 -0.00881 0.00287 -0.00594 1.14043 D9 -3.07712 -0.00029 -0.00887 0.00318 -0.00570 -3.08282 D10 -0.95334 0.00009 -0.00817 0.00723 -0.00093 -0.95428 D11 3.08861 -0.00056 0.00289 0.00205 0.00494 3.09355 D12 1.03448 0.00028 0.00338 0.00913 0.01250 1.04699 D13 -1.09043 -0.00035 0.00248 0.00180 0.00428 -1.08615 D14 0.98440 -0.00076 0.00329 0.00238 0.00568 0.99008 D15 -1.06973 0.00008 0.00378 0.00946 0.01324 -1.05649 D16 3.08855 -0.00055 0.00288 0.00212 0.00501 3.09356 D17 -1.06954 0.00006 0.00379 0.00925 0.01305 -1.05649 D18 -3.12367 0.00090 0.00428 0.01633 0.02061 -3.10306 D19 1.03461 0.00027 0.00339 0.00900 0.01238 1.04699 D20 -0.95360 0.00010 -0.00793 0.00733 -0.00060 -0.95420 D21 2.18898 0.00011 -0.00736 0.00493 -0.00242 2.18656 D22 1.14610 0.00009 -0.00857 0.00292 -0.00565 1.14046 D23 -1.99450 0.00010 -0.00800 0.00053 -0.00747 -2.00197 D24 -3.07728 -0.00029 -0.00862 0.00317 -0.00545 -3.08273 D25 0.06530 -0.00028 -0.00804 0.00078 -0.00728 0.05803 D26 -0.00552 0.00000 0.00063 0.00221 0.00283 -0.00269 D27 -3.14046 -0.00016 0.00091 -0.00564 -0.00473 3.13800 D28 3.13710 0.00001 0.00123 -0.00030 0.00093 3.13803 D29 0.00217 -0.00015 0.00151 -0.00814 -0.00663 -0.00446 Item Value Threshold Converged? Maximum Force 0.002546 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.020625 0.001800 NO RMS Displacement 0.007226 0.001200 NO Predicted change in Energy=-3.112050D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.517922 -0.921894 -0.021147 2 1 0 -3.439226 -1.343132 -1.006479 3 1 0 -4.485128 -0.968508 0.441558 4 6 0 -2.484074 -0.379285 0.586241 5 1 0 -2.600759 0.036184 1.573124 6 6 0 -1.094095 -0.279436 0.006352 7 1 0 -0.413043 -0.885984 0.596916 8 1 0 -1.084068 -0.666888 -1.006376 9 6 0 -0.579736 1.182928 0.009994 10 1 0 0.438045 1.191360 -0.370165 11 1 0 -0.552903 1.557394 1.027288 12 6 0 -1.442122 2.075697 -0.848872 13 1 0 -1.572516 1.747129 -1.866323 14 6 0 -2.020013 3.185688 -0.441262 15 1 0 -1.914683 3.542087 0.566905 16 1 0 -2.621413 3.784327 -1.098305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074483 0.000000 3 H 1.073199 1.825121 0.000000 4 C 1.316125 2.092384 2.091012 0.000000 5 H 2.073837 3.043007 2.416752 1.077111 0.000000 6 C 2.507677 2.767113 3.487596 1.509398 2.196458 7 H 3.166001 3.455089 4.075882 2.132142 2.566998 8 H 2.638058 2.450321 3.708732 2.139897 3.073838 9 C 3.614441 3.948529 4.479621 2.529639 2.800524 10 H 4.498592 4.675658 5.437054 3.452596 3.787498 11 H 4.004675 4.569477 4.710164 2.770319 2.608780 12 C 3.738934 3.962532 4.493582 3.028556 3.371665 13 H 3.783248 3.711288 4.602641 3.371594 3.976734 14 C 4.392318 4.779524 4.910550 3.739003 3.783437 15 H 4.779468 5.353984 5.193107 3.962542 3.711406 16 H 4.910449 5.193081 5.332358 4.493575 4.602775 6 7 8 9 10 6 C 0.000000 7 H 1.086507 0.000000 8 H 1.084360 1.751805 0.000000 9 C 1.550190 2.157003 2.170065 0.000000 10 H 2.156956 2.444372 2.484890 1.086495 0.000000 11 H 2.170056 2.484930 3.060287 1.084358 1.751809 12 C 2.529661 3.452660 2.770340 1.509436 2.132191 13 H 2.800493 3.787506 2.608749 2.196474 2.567045 14 C 3.614521 4.498741 4.004708 2.507803 3.166141 15 H 3.948623 4.675856 4.569530 2.767284 3.455336 16 H 4.479635 5.437138 4.710116 3.487698 4.076021 11 12 13 14 15 11 H 0.000000 12 C 2.139936 0.000000 13 H 3.073857 1.077109 0.000000 14 C 2.638256 1.316125 2.073765 0.000000 15 H 2.450592 2.092377 3.042951 1.074485 0.000000 16 H 3.708923 2.091019 2.416653 1.073198 1.825122 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.188288 -0.981532 0.185111 2 1 0 -2.372966 -0.883257 1.239032 3 1 0 -2.648807 -1.818628 -0.303712 4 6 0 -1.439052 -0.121359 -0.471344 5 1 0 -1.273119 -0.253142 -1.527406 6 6 0 -0.762169 1.080676 0.141211 7 1 0 -1.190429 1.987321 -0.277222 8 1 0 -0.934618 1.100294 1.211591 9 6 0 0.762082 1.080757 -0.141187 10 1 0 1.190205 1.987410 0.277336 11 1 0 0.934519 1.100486 -1.211565 12 6 0 1.439074 -0.121308 0.471281 13 1 0 1.273072 -0.253217 1.527315 14 6 0 2.188402 -0.981465 -0.185089 15 1 0 2.373014 -0.883293 -1.239033 16 1 0 2.648836 -1.818591 0.303760 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7441395 2.2003765 1.7905789 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9448548798 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691620799 A.U. after 9 cycles Convg = 0.4072D-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 0.000731200 0.000056143 0.000658684 2 1 -0.000140165 0.000069693 -0.000121716 3 1 -0.000117043 0.000047560 -0.000130651 4 6 -0.000060208 -0.000903474 -0.000302343 5 1 -0.000106638 -0.000207070 -0.000235960 6 6 -0.000800963 0.000648356 0.001399652 7 1 0.000210859 -0.000274326 0.000001045 8 1 -0.000097472 -0.000139243 -0.000240903 9 6 -0.000718720 -0.000109661 -0.001586589 10 1 0.000335064 0.000094354 0.000061866 11 1 -0.000038714 0.000190680 0.000224819 12 6 0.000449954 0.000752960 0.000334928 13 1 0.000006336 0.000241415 0.000217799 14 6 0.000652906 -0.000563500 -0.000455035 15 1 -0.000166255 0.000050139 0.000079213 16 1 -0.000140142 0.000045975 0.000095192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001586589 RMS 0.000468987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001930179 RMS 0.000439676 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -3.87D-05 DEPred=-3.11D-05 R= 1.24D+00 SS= 1.41D+00 RLast= 4.36D-02 DXNew= 4.2051D+00 1.3089D-01 Trust test= 1.24D+00 RLast= 4.36D-02 DXMaxT set to 2.50D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00155 0.00237 0.00494 0.01264 0.01855 Eigenvalues --- 0.02570 0.02681 0.02682 0.03098 0.04061 Eigenvalues --- 0.04094 0.05311 0.05353 0.09011 0.09534 Eigenvalues --- 0.12648 0.12999 0.14717 0.15931 0.16000 Eigenvalues --- 0.16000 0.16001 0.16191 0.19515 0.21955 Eigenvalues --- 0.22002 0.26274 0.28422 0.28657 0.35892 Eigenvalues --- 0.37120 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37321 0.38516 0.45245 Eigenvalues --- 0.53931 0.84089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-2.05829033D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27315 -0.22766 -0.04549 Iteration 1 RMS(Cart)= 0.01092099 RMS(Int)= 0.00006015 Iteration 2 RMS(Cart)= 0.00008925 RMS(Int)= 0.00000435 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000435 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03048 0.00007 -0.00002 0.00014 0.00013 2.03061 R2 2.02805 0.00005 0.00000 0.00006 0.00006 2.02811 R3 2.48712 -0.00063 -0.00032 -0.00056 -0.00089 2.48623 R4 2.03545 -0.00028 -0.00003 -0.00036 -0.00039 2.03505 R5 2.85235 -0.00027 -0.00049 -0.00122 -0.00171 2.85064 R6 2.05320 0.00029 0.00002 0.00075 0.00077 2.05397 R7 2.04914 0.00027 -0.00009 0.00080 0.00071 2.04986 R8 2.92943 0.00079 0.00138 0.00071 0.00210 2.93153 R9 2.05318 0.00029 0.00002 0.00078 0.00080 2.05398 R10 2.04914 0.00028 -0.00009 0.00081 0.00072 2.04986 R11 2.85242 -0.00030 -0.00046 -0.00133 -0.00178 2.85064 R12 2.03544 -0.00028 -0.00003 -0.00035 -0.00038 2.03506 R13 2.48711 -0.00063 -0.00033 -0.00057 -0.00090 2.48622 R14 2.03048 0.00007 -0.00002 0.00015 0.00013 2.03061 R15 2.02805 0.00005 -0.00001 0.00006 0.00005 2.02810 A1 2.03125 -0.00016 -0.00028 -0.00014 -0.00043 2.03082 A2 2.12622 0.00007 0.00006 -0.00006 0.00000 2.12622 A3 2.12572 0.00009 0.00022 0.00020 0.00042 2.12614 A4 2.09067 -0.00017 -0.00018 -0.00001 -0.00019 2.09047 A5 2.18138 0.00002 -0.00009 0.00001 -0.00008 2.18130 A6 2.01114 0.00015 0.00027 0.00000 0.00028 2.01141 A7 1.90867 -0.00062 0.00017 0.00079 0.00097 1.90964 A8 1.92163 -0.00060 0.00179 -0.00205 -0.00026 1.92137 A9 1.94664 0.00193 0.00106 0.00330 0.00436 1.95100 A10 1.87798 0.00020 -0.00093 0.00013 -0.00081 1.87716 A11 1.89375 -0.00044 -0.00212 -0.00068 -0.00281 1.89094 A12 1.91367 -0.00053 -0.00008 -0.00158 -0.00167 1.91200 A13 1.89370 -0.00043 -0.00216 -0.00062 -0.00278 1.89092 A14 1.91366 -0.00053 -0.00009 -0.00155 -0.00166 1.91200 A15 1.94662 0.00193 0.00111 0.00334 0.00444 1.95106 A16 1.87800 0.00019 -0.00095 0.00009 -0.00086 1.87714 A17 1.90871 -0.00062 0.00018 0.00072 0.00091 1.90962 A18 1.92165 -0.00060 0.00179 -0.00207 -0.00027 1.92137 A19 2.01111 0.00016 0.00027 0.00004 0.00031 2.01142 A20 2.18152 -0.00001 -0.00009 -0.00007 -0.00016 2.18136 A21 2.09055 -0.00015 -0.00018 0.00004 -0.00015 2.09040 A22 2.12620 0.00008 0.00006 -0.00002 0.00003 2.12623 A23 2.12573 0.00009 0.00023 0.00016 0.00039 2.12612 A24 2.03125 -0.00016 -0.00028 -0.00014 -0.00042 2.03082 D1 3.13830 -0.00011 0.00136 -0.00513 -0.00377 3.13453 D2 -0.00251 -0.00014 0.00144 -0.00464 -0.00321 -0.00572 D3 -0.00450 0.00012 -0.00064 0.00173 0.00109 -0.00341 D4 3.13787 0.00009 -0.00056 0.00222 0.00165 3.13953 D5 -2.00191 0.00025 -0.00846 -0.00786 -0.01632 -2.01823 D6 0.05802 -0.00024 -0.00844 -0.00844 -0.01688 0.04114 D7 2.18657 -0.00003 -0.00660 -0.00963 -0.01623 2.17034 D8 1.14043 0.00022 -0.00839 -0.00739 -0.01578 1.12465 D9 -3.08282 -0.00027 -0.00836 -0.00797 -0.01634 -3.09916 D10 -0.95428 -0.00006 -0.00653 -0.00916 -0.01569 -0.96996 D11 3.09355 -0.00025 0.00357 -0.00783 -0.00426 3.08929 D12 1.04699 0.00006 0.00601 -0.00672 -0.00072 1.04627 D13 -1.08615 -0.00010 0.00307 -0.00527 -0.00220 -1.08835 D14 0.99008 -0.00040 0.00408 -0.01042 -0.00633 0.98374 D15 -1.05649 -0.00009 0.00652 -0.00931 -0.00279 -1.05928 D16 3.09356 -0.00025 0.00358 -0.00786 -0.00427 3.08929 D17 -1.05649 -0.00008 0.00647 -0.00931 -0.00283 -1.05932 D18 -3.10306 0.00023 0.00892 -0.00819 0.00072 -3.10235 D19 1.04699 0.00006 0.00598 -0.00674 -0.00077 1.04622 D20 -0.95420 -0.00006 -0.00625 -0.00933 -0.01558 -0.96978 D21 2.18656 -0.00003 -0.00631 -0.00955 -0.01586 2.17070 D22 1.14046 0.00022 -0.00812 -0.00751 -0.01563 1.12483 D23 -2.00197 0.00025 -0.00818 -0.00773 -0.01591 -2.01787 D24 -3.08273 -0.00027 -0.00810 -0.00818 -0.01629 -3.09902 D25 0.05803 -0.00024 -0.00816 -0.00841 -0.01657 0.04146 D26 -0.00269 -0.00013 0.00125 -0.00445 -0.00320 -0.00589 D27 3.13800 0.00008 -0.00059 0.00184 0.00124 3.13924 D28 3.13803 -0.00010 0.00119 -0.00468 -0.00349 3.13454 D29 -0.00446 0.00012 -0.00065 0.00160 0.00095 -0.00351 Item Value Threshold Converged? Maximum Force 0.001930 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.041458 0.001800 NO RMS Displacement 0.010946 0.001200 NO Predicted change in Energy=-1.985678D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.519075 -0.915204 -0.019277 2 1 0 -3.444973 -1.321194 -1.011416 3 1 0 -4.485626 -0.964151 0.444622 4 6 0 -2.482437 -0.383454 0.591929 5 1 0 -2.595514 0.019779 1.584067 6 6 0 -1.094721 -0.279836 0.009644 7 1 0 -0.409356 -0.882670 0.599773 8 1 0 -1.085297 -0.670018 -1.002445 9 6 0 -0.579409 1.183372 0.006697 10 1 0 0.439259 1.186478 -0.372376 11 1 0 -0.551246 1.560329 1.023440 12 6 0 -1.437300 2.077386 -0.853716 13 1 0 -1.556294 1.755729 -1.874553 14 6 0 -2.024633 3.181007 -0.443847 15 1 0 -1.933421 3.528989 0.568702 16 1 0 -2.623613 3.781125 -1.101794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074550 0.000000 3 H 1.073228 1.824961 0.000000 4 C 1.315656 2.092020 2.090855 0.000000 5 H 2.073130 3.042420 2.416397 1.076903 0.000000 6 C 2.506396 2.765985 3.486507 1.508492 2.195668 7 H 3.170905 3.464564 4.080035 2.132356 2.561745 8 H 2.636287 2.447893 3.707122 2.139193 3.073535 9 C 3.611971 3.939652 4.479080 2.533566 2.811890 10 H 4.495570 4.667338 5.435731 3.454110 3.794562 11 H 4.002940 4.562616 4.710347 2.773805 2.620425 12 C 3.739742 3.950439 4.497657 3.039398 3.393817 13 H 3.798479 3.712085 4.621397 3.393727 4.006938 14 C 4.380931 4.754925 4.901856 3.740026 3.798908 15 H 4.755088 5.320323 5.168892 3.950844 3.712666 16 H 4.901958 5.168796 5.326925 4.498038 4.621944 6 7 8 9 10 6 C 0.000000 7 H 1.086916 0.000000 8 H 1.084737 1.751918 0.000000 9 C 1.551300 2.156197 2.170102 0.000000 10 H 2.156179 2.438564 2.483512 1.086917 0.000000 11 H 2.170105 2.483520 3.060043 1.084738 1.751904 12 C 2.533623 3.454161 2.773852 1.508492 2.132341 13 H 2.811899 3.794589 2.620432 2.195678 2.561799 14 C 3.612177 4.495746 4.003096 2.506434 3.170807 15 H 3.939938 4.667598 4.562836 2.766066 3.464476 16 H 4.479309 5.435922 4.710516 3.486523 4.079880 11 12 13 14 15 11 H 0.000000 12 C 2.139194 0.000000 13 H 3.073543 1.076908 0.000000 14 C 2.636360 1.315649 2.073084 0.000000 15 H 2.448023 2.092023 3.042395 1.074554 0.000000 16 H 3.707190 2.090839 2.416310 1.073225 1.824964 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.182173 -0.984742 0.189118 2 1 0 -2.349645 -0.896631 1.246874 3 1 0 -2.646435 -1.820315 -0.298832 4 6 0 -1.444892 -0.117880 -0.471123 5 1 0 -1.293459 -0.241597 -1.530124 6 6 0 -0.762883 1.080516 0.140643 7 1 0 -1.187583 1.989926 -0.276478 8 1 0 -0.934583 1.100500 1.211518 9 6 0 0.762718 1.080510 -0.140559 10 1 0 1.187418 1.989875 0.276663 11 1 0 0.934422 1.100642 -1.211431 12 6 0 1.444785 -0.117931 0.471055 13 1 0 1.293252 -0.241875 1.530020 14 6 0 2.182396 -0.984523 -0.189158 15 1 0 2.350040 -0.896252 -1.246877 16 1 0 2.646859 -1.819975 0.298803 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7270268 2.2031371 1.7917151 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9263748361 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691645427 A.U. after 10 cycles Convg = 0.2786D-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 0.000125302 0.000079102 0.000121028 2 1 -0.000080522 -0.000104639 0.000003201 3 1 -0.000064756 -0.000008874 -0.000072259 4 6 0.000260969 -0.000394876 0.000112711 5 1 -0.000115187 -0.000162928 -0.000048221 6 6 -0.000023646 0.000660802 0.000501569 7 1 -0.000105296 -0.000208102 -0.000101047 8 1 -0.000145509 -0.000098804 -0.000043206 9 6 -0.000312438 -0.000541798 -0.000536680 10 1 0.000026788 0.000238501 0.000089234 11 1 -0.000059969 0.000170429 0.000018380 12 6 0.000472106 0.000133068 -0.000042905 13 1 0.000006667 0.000197719 0.000037506 14 6 0.000077748 -0.000140301 -0.000082991 15 1 0.000005007 0.000131297 -0.000014901 16 1 -0.000067262 0.000049404 0.000058582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000660802 RMS 0.000216498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001057516 RMS 0.000236253 Search for a local minimum. Step number 13 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 10 11 12 13 DE= -2.46D-05 DEPred=-1.99D-05 R= 1.24D+00 SS= 1.41D+00 RLast= 5.78D-02 DXNew= 4.2051D+00 1.7334D-01 Trust test= 1.24D+00 RLast= 5.78D-02 DXMaxT set to 2.50D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00169 0.00237 0.00552 0.01263 0.01861 Eigenvalues --- 0.02514 0.02682 0.02682 0.03335 0.04031 Eigenvalues --- 0.04039 0.04824 0.05352 0.09045 0.10990 Eigenvalues --- 0.12675 0.12957 0.14753 0.15794 0.16000 Eigenvalues --- 0.16000 0.16001 0.16151 0.19150 0.21956 Eigenvalues --- 0.22002 0.24735 0.26381 0.28516 0.30070 Eigenvalues --- 0.36412 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37258 0.37396 0.38681 Eigenvalues --- 0.53931 0.86467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-8.62688778D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47274 -0.31316 -0.21043 0.05085 Iteration 1 RMS(Cart)= 0.00989377 RMS(Int)= 0.00002387 Iteration 2 RMS(Cart)= 0.00003303 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03061 0.00003 0.00012 -0.00006 0.00006 2.03066 R2 2.02811 0.00003 0.00003 0.00001 0.00004 2.02815 R3 2.48623 0.00001 -0.00066 0.00026 -0.00040 2.48583 R4 2.03505 -0.00009 -0.00024 -0.00001 -0.00024 2.03481 R5 2.85064 -0.00003 -0.00049 -0.00064 -0.00113 2.84951 R6 2.05397 -0.00001 0.00049 -0.00036 0.00013 2.05410 R7 2.04986 0.00007 0.00062 -0.00014 0.00048 2.05033 R8 2.93153 0.00028 0.00073 0.00053 0.00126 2.93279 R9 2.05398 -0.00001 0.00051 -0.00036 0.00014 2.05412 R10 2.04986 0.00007 0.00062 -0.00014 0.00048 2.05034 R11 2.85064 -0.00004 -0.00051 -0.00066 -0.00117 2.84947 R12 2.03506 -0.00010 -0.00023 -0.00001 -0.00024 2.03482 R13 2.48622 0.00001 -0.00067 0.00027 -0.00039 2.48582 R14 2.03061 0.00003 0.00012 -0.00006 0.00006 2.03067 R15 2.02810 0.00003 0.00003 0.00001 0.00004 2.02814 A1 2.03082 -0.00013 -0.00019 -0.00049 -0.00069 2.03014 A2 2.12622 0.00008 -0.00001 0.00032 0.00031 2.12653 A3 2.12614 0.00005 0.00021 0.00017 0.00038 2.12652 A4 2.09047 -0.00015 -0.00024 -0.00045 -0.00069 2.08978 A5 2.18130 -0.00001 -0.00009 -0.00041 -0.00051 2.18079 A6 2.01141 0.00016 0.00033 0.00087 0.00120 2.01261 A7 1.90964 -0.00049 0.00067 -0.00199 -0.00132 1.90832 A8 1.92137 -0.00035 0.00015 -0.00026 -0.00011 1.92126 A9 1.95100 0.00106 0.00267 0.00166 0.00433 1.95533 A10 1.87716 0.00008 -0.00055 -0.00111 -0.00166 1.87550 A11 1.89094 -0.00011 -0.00194 0.00070 -0.00124 1.88970 A12 1.91200 -0.00023 -0.00114 0.00090 -0.00025 1.91175 A13 1.89092 -0.00010 -0.00196 0.00075 -0.00121 1.88970 A14 1.91200 -0.00023 -0.00113 0.00089 -0.00025 1.91175 A15 1.95106 0.00105 0.00274 0.00161 0.00435 1.95542 A16 1.87714 0.00008 -0.00059 -0.00108 -0.00168 1.87546 A17 1.90962 -0.00049 0.00064 -0.00200 -0.00136 1.90826 A18 1.92137 -0.00034 0.00014 -0.00026 -0.00012 1.92126 A19 2.01142 0.00016 0.00035 0.00086 0.00121 2.01263 A20 2.18136 -0.00002 -0.00013 -0.00044 -0.00057 2.18080 A21 2.09040 -0.00014 -0.00022 -0.00042 -0.00064 2.08976 A22 2.12623 0.00008 0.00000 0.00031 0.00031 2.12654 A23 2.12612 0.00005 0.00019 0.00019 0.00038 2.12651 A24 2.03082 -0.00013 -0.00019 -0.00050 -0.00069 2.03014 D1 3.13453 0.00009 -0.00255 0.00502 0.00246 3.13699 D2 -0.00572 0.00004 -0.00147 0.00347 0.00199 -0.00372 D3 -0.00341 0.00005 -0.00183 0.00282 0.00099 -0.00242 D4 3.13953 0.00001 -0.00075 0.00127 0.00052 3.14005 D5 -2.01823 0.00024 -0.00188 0.00194 0.00006 -2.01817 D6 0.04114 -0.00016 -0.00206 -0.00077 -0.00283 0.03831 D7 2.17034 0.00002 -0.00159 0.00132 -0.00027 2.17008 D8 1.12465 0.00019 -0.00085 0.00045 -0.00039 1.12426 D9 -3.09916 -0.00021 -0.00102 -0.00226 -0.00328 -3.10244 D10 -0.96996 -0.00002 -0.00055 -0.00016 -0.00072 -0.97068 D11 3.08929 -0.00016 -0.00370 -0.00915 -0.01285 3.07644 D12 1.04627 -0.00007 -0.00124 -0.00877 -0.01002 1.03625 D13 -1.08835 -0.00018 -0.00248 -0.01014 -0.01263 -1.10099 D14 0.98374 -0.00014 -0.00491 -0.00817 -0.01307 0.97067 D15 -1.05928 -0.00005 -0.00245 -0.00779 -0.01024 -1.06952 D16 3.08929 -0.00016 -0.00369 -0.00916 -0.01286 3.07643 D17 -1.05932 -0.00005 -0.00251 -0.00774 -0.01024 -1.06957 D18 -3.10235 0.00004 -0.00005 -0.00736 -0.00741 -3.10976 D19 1.04622 -0.00007 -0.00129 -0.00873 -0.01003 1.03619 D20 -0.96978 -0.00002 -0.00065 0.00017 -0.00048 -0.97026 D21 2.17070 0.00002 -0.00157 0.00125 -0.00032 2.17038 D22 1.12483 0.00020 -0.00093 0.00081 -0.00013 1.12470 D23 -2.01787 0.00024 -0.00185 0.00188 0.00003 -2.01784 D24 -3.09902 -0.00020 -0.00118 -0.00187 -0.00305 -3.10208 D25 0.04146 -0.00016 -0.00209 -0.00080 -0.00289 0.03856 D26 -0.00589 0.00005 -0.00160 0.00362 0.00203 -0.00387 D27 3.13924 0.00002 -0.00095 0.00185 0.00090 3.14015 D28 3.13454 0.00009 -0.00255 0.00474 0.00219 3.13673 D29 -0.00351 0.00006 -0.00191 0.00297 0.00107 -0.00244 Item Value Threshold Converged? Maximum Force 0.001058 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.027951 0.001800 NO RMS Displacement 0.009889 0.001200 NO Predicted change in Energy=-1.252426D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.520287 -0.923464 -0.013987 2 1 0 -3.448658 -1.325100 -1.008111 3 1 0 -4.484890 -0.978942 0.453267 4 6 0 -2.483425 -0.390973 0.595736 5 1 0 -2.594502 0.005390 1.590723 6 6 0 -1.099484 -0.278497 0.007687 7 1 0 -0.409942 -0.882381 0.591971 8 1 0 -1.092815 -0.665627 -1.005864 9 6 0 -0.584236 1.185443 0.007453 10 1 0 0.436994 1.187247 -0.364889 11 1 0 -0.560407 1.561837 1.024785 12 6 0 -1.432451 2.083625 -0.857117 13 1 0 -1.545208 1.765776 -1.879718 14 6 0 -2.019185 3.187831 -0.448640 15 1 0 -1.933006 3.534030 0.564992 16 1 0 -2.612154 3.791473 -1.108839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074581 0.000000 3 H 1.073249 1.824617 0.000000 4 C 1.315444 2.092031 2.090901 0.000000 5 H 2.072424 3.041994 2.415840 1.076774 0.000000 6 C 2.505342 2.765111 3.485705 1.507894 2.195831 7 H 3.169088 3.462666 4.078451 2.130921 2.560848 8 H 2.634942 2.446406 3.705860 2.138774 3.073694 9 C 3.615016 3.941967 4.483125 2.537338 2.817878 10 H 4.498701 4.671607 5.439366 3.455782 3.796206 11 H 4.002082 4.561695 4.709963 2.774085 2.623043 12 C 3.756662 3.963243 4.518164 3.055972 3.414871 13 H 3.822813 3.733140 4.649519 3.414629 4.030377 14 C 4.398292 4.766860 4.924950 3.756871 3.823340 15 H 4.766962 5.327569 5.185702 3.963528 3.733765 16 H 4.924839 5.185481 5.357628 4.518297 4.649987 6 7 8 9 10 6 C 0.000000 7 H 1.086983 0.000000 8 H 1.084989 1.751107 0.000000 9 C 1.551967 2.155907 2.170697 0.000000 10 H 2.155919 2.432333 2.486827 1.086993 0.000000 11 H 2.170696 2.486798 3.060815 1.084991 1.751092 12 C 2.537395 3.455802 2.774142 1.507873 2.130870 13 H 2.817804 3.796157 2.622976 2.195829 2.560962 14 C 3.615179 4.498795 4.002225 2.505326 3.168938 15 H 3.942170 4.671737 4.561866 2.765120 3.462509 16 H 4.483242 5.439430 4.710068 3.485678 4.078328 11 12 13 14 15 11 H 0.000000 12 C 2.138757 0.000000 13 H 3.073689 1.076780 0.000000 14 C 2.634933 1.315440 2.072410 0.000000 15 H 2.446422 2.092038 3.041992 1.074583 0.000000 16 H 3.705846 2.090887 2.415798 1.073247 1.824617 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.190840 -0.982290 0.189896 2 1 0 -2.352736 -0.898157 1.248875 3 1 0 -2.662028 -1.813481 -0.298946 4 6 0 -1.453789 -0.115658 -0.470480 5 1 0 -1.310572 -0.234910 -1.531003 6 6 0 -0.762652 1.075589 0.143526 7 1 0 -1.186579 1.988594 -0.266645 8 1 0 -0.930144 1.091821 1.215386 9 6 0 0.762551 1.075549 -0.143453 10 1 0 1.186545 1.988513 0.266766 11 1 0 0.930041 1.091870 -1.215314 12 6 0 1.453721 -0.115705 0.470450 13 1 0 1.310235 -0.235260 1.530909 14 6 0 2.191020 -0.982113 -0.189936 15 1 0 2.353022 -0.897848 -1.248891 16 1 0 2.662146 -1.813372 0.298845 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7560688 2.1858015 1.7834967 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7631629331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691659973 A.U. after 9 cycles Convg = 0.2938D-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 -0.000200132 -0.000182595 -0.000058682 2 1 -0.000062460 0.000031608 -0.000034259 3 1 -0.000024154 -0.000034039 -0.000004832 4 6 0.000133951 0.000151690 0.000081282 5 1 -0.000032380 -0.000029007 0.000022332 6 6 0.000545031 0.000535258 0.000108994 7 1 -0.000047524 -0.000111417 -0.000045617 8 1 -0.000195194 0.000033144 0.000053856 9 6 0.000136920 -0.000761564 -0.000024629 10 1 0.000019834 0.000115604 0.000045345 11 1 -0.000158096 0.000089942 -0.000098324 12 6 0.000003991 -0.000217457 -0.000069916 13 1 0.000007971 0.000045289 -0.000024603 14 6 -0.000067060 0.000266722 0.000035062 15 1 -0.000065943 0.000020250 0.000013460 16 1 0.000005244 0.000046570 0.000000530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761564 RMS 0.000181758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000411130 RMS 0.000101780 Search for a local minimum. Step number 14 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 10 11 12 13 14 DE= -1.45D-05 DEPred=-1.25D-05 R= 1.16D+00 SS= 1.41D+00 RLast= 3.53D-02 DXNew= 4.2051D+00 1.0595D-01 Trust test= 1.16D+00 RLast= 3.53D-02 DXMaxT set to 2.50D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00135 0.00237 0.00418 0.01262 0.01841 Eigenvalues --- 0.02681 0.02682 0.02822 0.03320 0.04005 Eigenvalues --- 0.04240 0.05242 0.05346 0.09087 0.10816 Eigenvalues --- 0.12704 0.13138 0.14723 0.15823 0.16000 Eigenvalues --- 0.16000 0.16001 0.16055 0.19757 0.21964 Eigenvalues --- 0.22002 0.23545 0.28487 0.29195 0.29755 Eigenvalues --- 0.37212 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37248 0.37444 0.38652 Eigenvalues --- 0.53931 0.89204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.68261634D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07966 0.25665 -0.50717 0.12932 0.04154 Iteration 1 RMS(Cart)= 0.01243435 RMS(Int)= 0.00007100 Iteration 2 RMS(Cart)= 0.00008759 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03066 0.00002 0.00007 -0.00001 0.00006 2.03073 R2 2.02815 0.00002 0.00003 0.00005 0.00008 2.02822 R3 2.48583 0.00035 -0.00014 0.00000 -0.00014 2.48569 R4 2.03481 0.00001 -0.00014 0.00010 -0.00004 2.03477 R5 2.84951 0.00018 -0.00026 0.00042 0.00016 2.84967 R6 2.05410 0.00001 0.00027 0.00007 0.00034 2.05444 R7 2.05033 -0.00006 0.00039 -0.00001 0.00038 2.05071 R8 2.93279 -0.00041 -0.00024 -0.00166 -0.00190 2.93089 R9 2.05412 0.00000 0.00028 0.00006 0.00035 2.05447 R10 2.05034 -0.00006 0.00039 -0.00001 0.00038 2.05071 R11 2.84947 0.00019 -0.00031 0.00047 0.00016 2.84963 R12 2.03482 0.00001 -0.00013 0.00009 -0.00004 2.03478 R13 2.48582 0.00035 -0.00014 0.00001 -0.00013 2.48569 R14 2.03067 0.00001 0.00007 -0.00001 0.00006 2.03073 R15 2.02814 0.00002 0.00003 0.00006 0.00008 2.02822 A1 2.03014 -0.00005 0.00001 -0.00031 -0.00030 2.02984 A2 2.12653 0.00005 -0.00002 0.00022 0.00020 2.12673 A3 2.12652 0.00000 0.00001 0.00009 0.00010 2.12662 A4 2.08978 -0.00008 -0.00001 -0.00049 -0.00050 2.08928 A5 2.18079 0.00009 -0.00001 0.00058 0.00057 2.18136 A6 2.01261 0.00000 0.00002 -0.00009 -0.00007 2.01254 A7 1.90832 -0.00010 0.00013 -0.00045 -0.00033 1.90799 A8 1.92126 -0.00011 -0.00135 0.00002 -0.00132 1.91994 A9 1.95533 0.00011 0.00114 -0.00017 0.00098 1.95631 A10 1.87550 0.00002 0.00024 0.00004 0.00029 1.87579 A11 1.88970 0.00009 0.00039 0.00056 0.00095 1.89065 A12 1.91175 0.00000 -0.00058 0.00001 -0.00056 1.91119 A13 1.88970 0.00009 0.00042 0.00054 0.00096 1.89066 A14 1.91175 0.00000 -0.00057 -0.00001 -0.00056 1.91119 A15 1.95542 0.00009 0.00115 -0.00023 0.00092 1.95633 A16 1.87546 0.00002 0.00023 0.00006 0.00030 1.87576 A17 1.90826 -0.00009 0.00010 -0.00037 -0.00027 1.90799 A18 1.92126 -0.00011 -0.00135 0.00002 -0.00133 1.91993 A19 2.01263 -0.00001 0.00004 -0.00010 -0.00007 2.01256 A20 2.18080 0.00009 -0.00004 0.00058 0.00054 2.18134 A21 2.08976 -0.00008 0.00001 -0.00048 -0.00047 2.08929 A22 2.12654 0.00005 -0.00001 0.00021 0.00020 2.12674 A23 2.12651 0.00001 0.00000 0.00011 0.00010 2.12661 A24 2.03014 -0.00005 0.00001 -0.00031 -0.00030 2.02984 D1 3.13699 -0.00003 -0.00219 0.00112 -0.00107 3.13592 D2 -0.00372 -0.00007 -0.00195 -0.00010 -0.00205 -0.00578 D3 -0.00242 0.00000 0.00051 -0.00203 -0.00152 -0.00393 D4 3.14005 -0.00004 0.00075 -0.00324 -0.00250 3.13755 D5 -2.01817 0.00009 0.00163 -0.00756 -0.00593 -2.02411 D6 0.03831 -0.00002 0.00121 -0.00777 -0.00655 0.03176 D7 2.17008 -0.00003 0.00033 -0.00786 -0.00753 2.16254 D8 1.12426 0.00005 0.00185 -0.00873 -0.00688 1.11738 D9 -3.10244 -0.00006 0.00143 -0.00893 -0.00749 -3.10993 D10 -0.97068 -0.00007 0.00056 -0.00903 -0.00847 -0.97915 D11 3.07644 0.00000 -0.00532 -0.00956 -0.01489 3.06155 D12 1.03625 -0.00007 -0.00554 -0.00994 -0.01548 1.02077 D13 -1.10099 0.00000 -0.00421 -0.00981 -0.01402 -1.11500 D14 0.97067 -0.00001 -0.00645 -0.00927 -0.01573 0.95494 D15 -1.06952 -0.00008 -0.00667 -0.00965 -0.01632 -1.08584 D16 3.07643 0.00000 -0.00534 -0.00951 -0.01485 3.06157 D17 -1.06957 -0.00008 -0.00666 -0.00965 -0.01630 -1.08587 D18 -3.10976 -0.00015 -0.00687 -0.01002 -0.01689 -3.12665 D19 1.03619 -0.00007 -0.00554 -0.00989 -0.01543 1.02076 D20 -0.97026 -0.00007 0.00039 -0.00933 -0.00895 -0.97921 D21 2.17038 -0.00003 0.00021 -0.00797 -0.00776 2.16262 D22 1.12470 0.00004 0.00171 -0.00905 -0.00734 1.11736 D23 -2.01784 0.00009 0.00153 -0.00769 -0.00615 -2.02399 D24 -3.10208 -0.00006 0.00125 -0.00918 -0.00792 -3.11000 D25 0.03856 -0.00001 0.00108 -0.00782 -0.00674 0.03183 D26 -0.00387 -0.00006 -0.00184 -0.00022 -0.00206 -0.00592 D27 3.14015 -0.00005 0.00066 -0.00338 -0.00272 3.13742 D28 3.13673 -0.00002 -0.00202 0.00120 -0.00082 3.13592 D29 -0.00244 0.00000 0.00048 -0.00196 -0.00148 -0.00392 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.039865 0.001800 NO RMS Displacement 0.012444 0.001200 NO Predicted change in Energy=-5.334072D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.522063 -0.918237 -0.008736 2 1 0 -3.458471 -1.306237 -1.008841 3 1 0 -4.483203 -0.979641 0.464964 4 6 0 -2.480177 -0.395258 0.600500 5 1 0 -2.584178 -0.011815 1.601275 6 6 0 -1.099574 -0.277918 0.005384 7 1 0 -0.406552 -0.885605 0.581896 8 1 0 -1.099683 -0.659005 -1.010691 9 6 0 -0.585101 1.185224 0.009586 10 1 0 0.439422 1.188395 -0.354140 11 1 0 -0.570669 1.561267 1.027438 12 6 0 -1.426271 2.084614 -0.860742 13 1 0 -1.524112 1.772290 -1.886552 14 6 0 -2.022717 3.184330 -0.454445 15 1 0 -1.952454 3.525144 0.562270 16 1 0 -2.607851 3.790119 -1.119718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074615 0.000000 3 H 1.073290 1.824511 0.000000 4 C 1.315371 2.092109 2.090930 0.000000 5 H 2.072043 3.041812 2.415406 1.076752 0.000000 6 C 2.505726 2.765952 3.486055 1.507978 2.195843 7 H 3.171170 3.467216 4.079412 2.130894 2.558261 8 H 2.634206 2.445975 3.705209 2.138051 3.073263 9 C 3.612566 3.937109 4.482099 2.537404 2.821823 10 H 4.500063 4.673905 5.440914 3.455915 3.795564 11 H 3.991532 4.550650 4.698991 2.767036 2.618796 12 C 3.759704 3.955964 4.526808 3.065243 3.434719 13 H 3.841476 3.740248 4.675358 3.434786 4.058535 14 C 4.390644 4.746993 4.923206 3.759738 3.841428 15 H 4.746931 5.298936 5.167905 3.955946 3.740145 16 H 4.923279 5.168045 5.364584 4.526901 4.675368 6 7 8 9 10 6 C 0.000000 7 H 1.087165 0.000000 8 H 1.085189 1.751602 0.000000 9 C 1.550962 2.155865 2.169548 0.000000 10 H 2.155884 2.427614 2.492547 1.087177 0.000000 11 H 2.169548 2.492514 3.059973 1.085191 1.751592 12 C 2.537413 3.455898 2.767054 1.507959 2.130883 13 H 2.821880 3.795600 2.618868 2.195843 2.558258 14 C 3.612589 4.500041 3.991569 2.505692 3.171112 15 H 3.937107 4.673854 4.550662 2.765925 3.467171 16 H 4.482151 5.440919 4.699059 3.486018 4.079332 11 12 13 14 15 11 H 0.000000 12 C 2.138029 0.000000 13 H 3.073259 1.076757 0.000000 14 C 2.634152 1.315371 2.072051 0.000000 15 H 2.445920 2.092118 3.041826 1.074616 0.000000 16 H 3.705155 2.090920 2.415400 1.073290 1.824511 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186942 -0.985388 0.191553 2 1 0 -2.334134 -0.913916 1.253638 3 1 0 -2.665364 -1.810652 -0.300386 4 6 0 -1.459179 -0.111020 -0.468783 5 1 0 -1.330312 -0.218771 -1.532351 6 6 0 -0.761165 1.074698 0.148344 7 1 0 -1.187392 1.991300 -0.251782 8 1 0 -0.921098 1.082356 1.221656 9 6 0 0.761155 1.074665 -0.148345 10 1 0 1.187431 1.991279 0.251732 11 1 0 0.921086 1.082296 -1.221660 12 6 0 1.459155 -0.111033 0.468789 13 1 0 1.330358 -0.218746 1.532375 14 6 0 2.186956 -0.985363 -0.191554 15 1 0 2.334079 -0.913939 -1.253653 16 1 0 2.665472 -1.810560 0.300403 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7466379 2.1867156 1.7839840 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7518960291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691665522 A.U. after 10 cycles Convg = 0.2809D-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 -0.000254962 -0.000268647 -0.000176690 2 1 -0.000021096 -0.000013826 0.000014866 3 1 -0.000013085 0.000073765 -0.000033251 4 6 0.000206977 0.000240071 0.000218258 5 1 -0.000002476 -0.000030795 0.000081543 6 6 0.000290738 0.000003275 -0.000308074 7 1 -0.000148928 -0.000004154 -0.000101643 8 1 -0.000049215 -0.000024175 0.000178301 9 6 0.000160708 -0.000164860 0.000369218 10 1 -0.000139843 0.000100694 0.000066835 11 1 0.000015016 0.000034265 -0.000182564 12 6 0.000060355 -0.000322041 -0.000192479 13 1 0.000033704 0.000019607 -0.000073183 14 6 -0.000070849 0.000381018 0.000133444 15 1 -0.000001163 0.000022837 -0.000019529 16 1 -0.000065883 -0.000047034 0.000024948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381018 RMS 0.000155727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000403740 RMS 0.000093822 Search for a local minimum. Step number 15 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 10 11 12 13 14 15 DE= -5.55D-06 DEPred=-5.33D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 5.36D-02 DXNew= 4.2051D+00 1.6082D-01 Trust test= 1.04D+00 RLast= 5.36D-02 DXMaxT set to 2.50D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00171 0.00237 0.00327 0.01262 0.01861 Eigenvalues --- 0.02681 0.02682 0.03121 0.03352 0.04001 Eigenvalues --- 0.04351 0.04974 0.05343 0.09097 0.10057 Eigenvalues --- 0.12710 0.13068 0.14691 0.15615 0.15998 Eigenvalues --- 0.16000 0.16000 0.16005 0.19537 0.21965 Eigenvalues --- 0.22002 0.26568 0.28067 0.28518 0.29164 Eigenvalues --- 0.37202 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37424 0.38609 0.39109 Eigenvalues --- 0.53931 0.88939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-9.70390389D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94877 0.26029 -0.31769 -0.05849 0.16712 Iteration 1 RMS(Cart)= 0.00274910 RMS(Int)= 0.00000468 Iteration 2 RMS(Cart)= 0.00000726 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03073 -0.00001 -0.00002 -0.00002 -0.00004 2.03069 R2 2.02822 -0.00001 0.00000 -0.00002 -0.00002 2.02821 R3 2.48569 0.00040 0.00024 0.00026 0.00050 2.48619 R4 2.03477 0.00007 0.00002 0.00011 0.00013 2.03490 R5 2.84967 0.00012 0.00002 0.00057 0.00059 2.85026 R6 2.05444 -0.00015 -0.00013 -0.00024 -0.00037 2.05407 R7 2.05071 -0.00016 -0.00006 -0.00032 -0.00038 2.05033 R8 2.93089 0.00002 -0.00033 0.00005 -0.00027 2.93062 R9 2.05447 -0.00015 -0.00013 -0.00026 -0.00039 2.05407 R10 2.05071 -0.00016 -0.00006 -0.00032 -0.00038 2.05033 R11 2.84963 0.00013 0.00000 0.00063 0.00063 2.85026 R12 2.03478 0.00006 0.00002 0.00010 0.00012 2.03490 R13 2.48569 0.00040 0.00024 0.00026 0.00050 2.48619 R14 2.03073 -0.00001 -0.00002 -0.00002 -0.00004 2.03069 R15 2.02822 -0.00001 0.00000 -0.00002 -0.00002 2.02821 A1 2.02984 -0.00002 0.00003 -0.00007 -0.00004 2.02979 A2 2.12673 0.00003 0.00003 0.00011 0.00014 2.12687 A3 2.12662 -0.00002 -0.00006 -0.00004 -0.00011 2.12652 A4 2.08928 0.00000 0.00003 -0.00014 -0.00012 2.08917 A5 2.18136 -0.00003 -0.00007 -0.00013 -0.00020 2.18116 A6 2.01254 0.00002 0.00004 0.00028 0.00032 2.01286 A7 1.90799 -0.00002 -0.00051 0.00013 -0.00039 1.90760 A8 1.91994 0.00000 -0.00074 0.00042 -0.00032 1.91962 A9 1.95631 -0.00013 -0.00026 -0.00018 -0.00045 1.95586 A10 1.87579 -0.00005 0.00016 -0.00068 -0.00052 1.87527 A11 1.89065 0.00011 0.00107 -0.00019 0.00088 1.89153 A12 1.91119 0.00011 0.00031 0.00048 0.00080 1.91199 A13 1.89066 0.00010 0.00110 -0.00025 0.00085 1.89151 A14 1.91119 0.00011 0.00032 0.00047 0.00080 1.91199 A15 1.95633 -0.00013 -0.00030 -0.00017 -0.00046 1.95587 A16 1.87576 -0.00005 0.00017 -0.00067 -0.00050 1.87526 A17 1.90799 -0.00002 -0.00052 0.00015 -0.00038 1.90761 A18 1.91993 0.00000 -0.00075 0.00044 -0.00031 1.91962 A19 2.01256 0.00002 0.00004 0.00027 0.00031 2.01287 A20 2.18134 -0.00002 -0.00007 -0.00010 -0.00018 2.18116 A21 2.08929 0.00000 0.00004 -0.00016 -0.00013 2.08916 A22 2.12674 0.00003 0.00003 0.00010 0.00013 2.12687 A23 2.12661 -0.00001 -0.00006 -0.00003 -0.00009 2.12652 A24 2.02984 -0.00002 0.00003 -0.00007 -0.00004 2.02979 D1 3.13592 0.00002 0.00071 -0.00073 -0.00003 3.13590 D2 -0.00578 0.00000 0.00028 -0.00080 -0.00052 -0.00630 D3 -0.00393 0.00008 0.00127 0.00097 0.00224 -0.00169 D4 3.13755 0.00006 0.00084 0.00091 0.00174 3.13930 D5 -2.02411 0.00005 0.00339 -0.00149 0.00189 -2.02221 D6 0.03176 -0.00003 0.00284 -0.00200 0.00084 0.03260 D7 2.16254 0.00002 0.00256 -0.00122 0.00134 2.16388 D8 1.11738 0.00003 0.00298 -0.00156 0.00142 1.11880 D9 -3.10993 -0.00004 0.00243 -0.00206 0.00036 -3.10957 D10 -0.97915 0.00000 0.00214 -0.00128 0.00086 -0.97829 D11 3.06155 0.00001 -0.00229 -0.00257 -0.00486 3.05669 D12 1.02077 -0.00005 -0.00331 -0.00188 -0.00519 1.01558 D13 -1.11500 -0.00003 -0.00240 -0.00266 -0.00505 -1.12006 D14 0.95494 0.00005 -0.00219 -0.00248 -0.00468 0.95026 D15 -1.08584 -0.00001 -0.00321 -0.00179 -0.00501 -1.09085 D16 3.06157 0.00001 -0.00230 -0.00257 -0.00487 3.05670 D17 -1.08587 0.00000 -0.00318 -0.00182 -0.00500 -1.09087 D18 -3.12665 -0.00006 -0.00421 -0.00113 -0.00533 -3.13198 D19 1.02076 -0.00005 -0.00329 -0.00191 -0.00520 1.01557 D20 -0.97921 0.00000 0.00215 -0.00123 0.00091 -0.97829 D21 2.16262 0.00001 0.00246 -0.00119 0.00126 2.16388 D22 1.11736 0.00003 0.00299 -0.00156 0.00143 1.11879 D23 -2.02399 0.00004 0.00330 -0.00152 0.00178 -2.02222 D24 -3.11000 -0.00004 0.00245 -0.00203 0.00042 -3.10958 D25 0.03183 -0.00003 0.00276 -0.00199 0.00077 0.03260 D26 -0.00592 0.00001 0.00040 -0.00077 -0.00036 -0.00628 D27 3.13742 0.00007 0.00098 0.00086 0.00184 3.13926 D28 3.13592 0.00002 0.00072 -0.00072 0.00000 3.13592 D29 -0.00392 0.00008 0.00130 0.00090 0.00220 -0.00172 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.008584 0.001800 NO RMS Displacement 0.002750 0.001200 NO Predicted change in Energy=-1.352737D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.522317 -0.919099 -0.007117 2 1 0 -3.460355 -1.305386 -1.007965 3 1 0 -4.483034 -0.980032 0.467476 4 6 0 -2.479511 -0.396365 0.601324 5 1 0 -2.582161 -0.014679 1.602983 6 6 0 -1.099679 -0.277791 0.003873 7 1 0 -0.406282 -0.887479 0.577440 8 1 0 -1.101926 -0.656838 -1.012749 9 6 0 -0.585559 1.185310 0.011043 10 1 0 0.439828 1.189974 -0.349597 11 1 0 -0.574105 1.561113 1.028808 12 6 0 -1.424870 2.085034 -0.861311 13 1 0 -1.520456 1.773140 -1.887532 14 6 0 -2.022045 3.185042 -0.456024 15 1 0 -1.954172 3.525633 0.560904 16 1 0 -2.607012 3.790089 -1.122105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074595 0.000000 3 H 1.073280 1.824460 0.000000 4 C 1.315635 2.092411 2.091097 0.000000 5 H 2.072267 3.042071 2.415492 1.076820 0.000000 6 C 2.506107 2.766326 3.486426 1.508292 2.196392 7 H 3.170549 3.466340 4.079285 2.130738 2.558900 8 H 2.634078 2.445981 3.705053 2.137948 3.073357 9 C 3.612951 3.937816 4.481892 2.537161 2.821466 10 H 4.501564 4.676719 5.441610 3.455903 3.794230 11 H 3.989554 4.549252 4.695981 2.764966 2.616312 12 C 3.762146 3.957228 4.529093 3.067395 3.438149 13 H 3.845979 3.743550 4.680053 3.438160 4.062907 14 C 4.392756 4.747349 4.925157 3.762146 3.845967 15 H 4.747353 5.297988 5.167677 3.957232 3.743542 16 H 4.925183 5.167697 5.366590 4.529113 4.680063 6 7 8 9 10 6 C 0.000000 7 H 1.086967 0.000000 8 H 1.084989 1.750948 0.000000 9 C 1.550817 2.156247 2.169860 0.000000 10 H 2.156237 2.427162 2.495495 1.086969 0.000000 11 H 2.169859 2.495496 3.060369 1.084990 1.750944 12 C 2.537171 3.455917 2.764976 1.508294 2.130748 13 H 2.821486 3.794254 2.616335 2.196398 2.558914 14 C 3.612960 4.501574 3.989562 2.506108 3.170559 15 H 3.937826 4.676729 4.549260 2.766326 3.466346 16 H 4.481911 5.441627 4.695999 3.486427 4.079289 11 12 13 14 15 11 H 0.000000 12 C 2.137954 0.000000 13 H 3.073365 1.076821 0.000000 14 C 2.634085 1.315634 2.072263 0.000000 15 H 2.445988 2.092410 3.042068 1.074594 0.000000 16 H 3.705060 2.091096 2.415484 1.073280 1.824461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.188035 -0.985378 0.191235 2 1 0 -2.333548 -0.916092 1.253676 3 1 0 -2.666292 -1.810292 -0.301427 4 6 0 -1.460360 -0.110153 -0.468588 5 1 0 -1.333336 -0.215948 -1.532643 6 6 0 -0.760732 1.074160 0.150177 7 1 0 -1.188314 1.991434 -0.246407 8 1 0 -0.918893 1.079069 1.223566 9 6 0 0.760722 1.074158 -0.150175 10 1 0 1.188290 1.991443 0.246404 11 1 0 0.918879 1.079076 -1.223565 12 6 0 1.460362 -0.110151 0.468588 13 1 0 1.333351 -0.215949 1.532645 14 6 0 2.188039 -0.985370 -0.191238 15 1 0 2.333557 -0.916077 -1.253676 16 1 0 2.666330 -1.810263 0.301428 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7484993 2.1847152 1.7829957 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7224350260 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691666887 A.U. after 8 cycles Convg = 0.8852D-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 -0.000043694 0.000056808 -0.000060103 2 1 0.000005285 -0.000031729 0.000014809 3 1 0.000004635 -0.000023669 0.000013567 4 6 0.000012459 0.000035226 0.000002496 5 1 0.000023762 -0.000009783 0.000009774 6 6 0.000044932 -0.000025583 -0.000040898 7 1 -0.000017067 -0.000001837 0.000019980 8 1 -0.000023297 0.000019271 0.000021264 9 6 0.000045104 -0.000006782 0.000052355 10 1 -0.000008823 0.000012456 -0.000023913 11 1 -0.000025928 -0.000001840 -0.000027893 12 6 -0.000011366 -0.000037841 -0.000002671 13 1 0.000026816 -0.000008508 -0.000003017 14 6 -0.000078495 -0.000009784 0.000044299 15 1 0.000025894 0.000020019 -0.000010295 16 1 0.000019785 0.000013577 -0.000009754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078495 RMS 0.000028449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000062697 RMS 0.000020240 Search for a local minimum. Step number 16 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 10 11 12 13 14 15 16 DE= -1.37D-06 DEPred=-1.35D-06 R= 1.01D+00 SS= 1.41D+00 RLast= 1.64D-02 DXNew= 4.2051D+00 4.9101D-02 Trust test= 1.01D+00 RLast= 1.64D-02 DXMaxT set to 2.50D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00149 0.00237 0.00364 0.01262 0.01840 Eigenvalues --- 0.02681 0.02682 0.03159 0.04002 0.04111 Eigenvalues --- 0.04445 0.05222 0.05340 0.09097 0.09607 Eigenvalues --- 0.12708 0.13113 0.14667 0.15929 0.15999 Eigenvalues --- 0.16000 0.16000 0.16083 0.20140 0.21963 Eigenvalues --- 0.22002 0.25325 0.28481 0.29028 0.29854 Eigenvalues --- 0.36742 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37248 0.37700 0.38675 Eigenvalues --- 0.53931 0.83906 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.75548573D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86454 0.20175 -0.07252 -0.07326 0.07949 Iteration 1 RMS(Cart)= 0.00086785 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03069 0.00000 0.00000 -0.00001 -0.00001 2.03068 R2 2.02821 0.00000 0.00000 0.00000 0.00001 2.02821 R3 2.48619 0.00004 0.00000 0.00005 0.00005 2.48624 R4 2.03490 0.00000 0.00001 -0.00001 0.00000 2.03490 R5 2.85026 -0.00001 0.00007 -0.00006 0.00002 2.85028 R6 2.05407 0.00000 0.00001 -0.00002 0.00000 2.05407 R7 2.05033 -0.00003 0.00002 -0.00009 -0.00008 2.05026 R8 2.93062 -0.00002 -0.00026 0.00023 -0.00003 2.93059 R9 2.05407 0.00000 0.00001 -0.00002 -0.00001 2.05407 R10 2.05033 -0.00003 0.00002 -0.00009 -0.00008 2.05026 R11 2.85026 -0.00001 0.00007 -0.00006 0.00001 2.85027 R12 2.03490 0.00000 0.00001 -0.00001 0.00000 2.03490 R13 2.48619 0.00004 0.00000 0.00005 0.00005 2.48623 R14 2.03069 0.00000 0.00000 0.00000 -0.00001 2.03068 R15 2.02821 0.00000 0.00000 0.00000 0.00001 2.02821 A1 2.02979 0.00000 0.00002 0.00000 0.00002 2.02981 A2 2.12687 0.00001 -0.00001 0.00004 0.00003 2.12690 A3 2.12652 -0.00001 -0.00001 -0.00003 -0.00005 2.12647 A4 2.08917 0.00002 0.00000 0.00010 0.00010 2.08927 A5 2.18116 0.00001 0.00008 0.00000 0.00008 2.18124 A6 2.01286 -0.00003 -0.00008 -0.00010 -0.00018 2.01268 A7 1.90760 0.00001 -0.00004 -0.00010 -0.00014 1.90746 A8 1.91962 0.00001 -0.00002 -0.00014 -0.00017 1.91945 A9 1.95586 -0.00006 -0.00025 -0.00004 -0.00028 1.95558 A10 1.87527 0.00000 0.00016 0.00012 0.00029 1.87556 A11 1.89153 0.00003 0.00017 0.00012 0.00030 1.89183 A12 1.91199 0.00002 -0.00001 0.00004 0.00003 1.91202 A13 1.89151 0.00003 0.00018 0.00014 0.00032 1.89183 A14 1.91199 0.00002 -0.00001 0.00005 0.00004 1.91203 A15 1.95587 -0.00006 -0.00026 -0.00004 -0.00030 1.95557 A16 1.87526 0.00000 0.00017 0.00013 0.00030 1.87556 A17 1.90761 0.00000 -0.00003 -0.00012 -0.00015 1.90746 A18 1.91962 0.00001 -0.00002 -0.00015 -0.00017 1.91945 A19 2.01287 -0.00003 -0.00008 -0.00011 -0.00019 2.01268 A20 2.18116 0.00001 0.00008 0.00000 0.00008 2.18123 A21 2.08916 0.00002 0.00000 0.00011 0.00011 2.08927 A22 2.12687 0.00001 -0.00001 0.00004 0.00003 2.12690 A23 2.12652 -0.00001 -0.00001 -0.00003 -0.00005 2.12647 A24 2.02979 0.00000 0.00002 0.00000 0.00002 2.02981 D1 3.13590 0.00003 0.00022 0.00060 0.00081 3.13671 D2 -0.00630 0.00003 0.00018 0.00046 0.00064 -0.00566 D3 -0.00169 -0.00002 -0.00050 0.00015 -0.00035 -0.00204 D4 3.13930 -0.00003 -0.00054 0.00001 -0.00052 3.13877 D5 -2.02221 0.00000 0.00065 -0.00137 -0.00072 -2.02294 D6 0.03260 0.00001 0.00081 -0.00137 -0.00055 0.03205 D7 2.16388 0.00000 0.00061 -0.00144 -0.00083 2.16306 D8 1.11880 -0.00001 0.00061 -0.00150 -0.00089 1.11791 D9 -3.10957 0.00000 0.00077 -0.00150 -0.00072 -3.11029 D10 -0.97829 -0.00001 0.00057 -0.00157 -0.00099 -0.97929 D11 3.05669 0.00002 0.00009 0.00002 0.00011 3.05680 D12 1.01558 -0.00001 -0.00020 -0.00025 -0.00045 1.01513 D13 -1.12006 0.00001 0.00001 -0.00007 -0.00006 -1.12011 D14 0.95026 0.00003 0.00018 0.00008 0.00026 0.95052 D15 -1.09085 0.00000 -0.00012 -0.00018 -0.00030 -1.09115 D16 3.05670 0.00002 0.00010 0.00000 0.00009 3.05679 D17 -1.09087 0.00000 -0.00011 -0.00016 -0.00027 -1.09114 D18 -3.13198 -0.00003 -0.00041 -0.00042 -0.00083 -3.13281 D19 1.01557 -0.00001 -0.00020 -0.00024 -0.00044 1.01513 D20 -0.97829 -0.00001 0.00052 -0.00149 -0.00097 -0.97926 D21 2.16388 -0.00001 0.00058 -0.00141 -0.00083 2.16305 D22 1.11879 -0.00001 0.00056 -0.00142 -0.00086 1.11793 D23 -2.02222 0.00000 0.00062 -0.00134 -0.00073 -2.02294 D24 -3.10958 0.00000 0.00073 -0.00142 -0.00069 -3.11027 D25 0.03260 0.00001 0.00078 -0.00134 -0.00056 0.03204 D26 -0.00628 0.00003 0.00015 0.00048 0.00064 -0.00565 D27 3.13926 -0.00003 -0.00053 0.00008 -0.00045 3.13881 D28 3.13592 0.00003 0.00021 0.00057 0.00078 3.13669 D29 -0.00172 -0.00002 -0.00048 0.00016 -0.00031 -0.00204 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002761 0.001800 NO RMS Displacement 0.000868 0.001200 YES Predicted change in Energy=-1.510020D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.522434 -0.917782 -0.007286 2 1 0 -3.460770 -1.303925 -1.008204 3 1 0 -4.482978 -0.978876 0.467647 4 6 0 -2.479186 -0.396108 0.601358 5 1 0 -2.581285 -0.015193 1.603370 6 6 0 -1.099338 -0.277897 0.003848 7 1 0 -0.406208 -0.887869 0.577432 8 1 0 -1.101959 -0.656740 -1.012807 9 6 0 -0.585228 1.185188 0.011152 10 1 0 0.440131 1.190243 -0.349547 11 1 0 -0.574196 1.561072 1.028849 12 6 0 -1.424755 2.084630 -0.861295 13 1 0 -1.519392 1.772947 -1.887669 14 6 0 -2.022962 3.184101 -0.455991 15 1 0 -1.955424 3.524768 0.560931 16 1 0 -2.607671 3.789107 -1.122340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074591 0.000000 3 H 1.073284 1.824473 0.000000 4 C 1.315659 2.092446 2.091095 0.000000 5 H 2.072351 3.042144 2.415571 1.076823 0.000000 6 C 2.506186 2.766468 3.486474 1.508301 2.196281 7 H 3.170750 3.466655 4.079263 2.130643 2.558334 8 H 2.633993 2.445989 3.704971 2.137806 3.073169 9 C 3.612478 3.937450 4.481519 2.536910 2.821403 10 H 4.501426 4.676723 5.441497 3.455885 3.794195 11 H 3.988783 4.548637 4.695195 2.764468 2.615930 12 C 3.760859 3.955912 4.528121 3.066796 3.438224 13 H 3.845521 3.742933 4.680052 3.438206 4.063547 14 C 4.390352 4.744956 4.922922 3.760854 3.845539 15 H 4.744959 5.295708 5.165273 3.955911 3.742954 16 H 4.922899 5.165247 5.364559 4.528098 4.680052 6 7 8 9 10 6 C 0.000000 7 H 1.086965 0.000000 8 H 1.084950 1.751099 0.000000 9 C 1.550800 2.156452 2.169839 0.000000 10 H 2.156453 2.427783 2.495857 1.086965 0.000000 11 H 2.169840 2.495858 3.060323 1.084950 1.751100 12 C 2.536908 3.455882 2.764464 1.508299 2.130637 13 H 2.821390 3.794185 2.615915 2.196280 2.558338 14 C 3.612473 4.501421 3.988777 2.506183 3.170746 15 H 3.937447 4.676720 4.548633 2.766465 3.466650 16 H 4.481505 5.441486 4.695180 3.486470 4.079265 11 12 13 14 15 11 H 0.000000 12 C 2.137804 0.000000 13 H 3.073168 1.076823 0.000000 14 C 2.633988 1.315659 2.072351 0.000000 15 H 2.445985 2.092447 3.042145 1.074591 0.000000 16 H 3.704966 2.091094 2.415570 1.073284 1.824473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186823 -0.985934 0.191340 2 1 0 -2.332181 -0.916984 1.253820 3 1 0 -2.665290 -1.810589 -0.301561 4 6 0 -1.460070 -0.109926 -0.468508 5 1 0 -1.333743 -0.214910 -1.532729 6 6 0 -0.760687 1.074509 0.150321 7 1 0 -1.188660 1.991632 -0.246184 8 1 0 -0.918669 1.078997 1.223697 9 6 0 0.760692 1.074507 -0.150320 10 1 0 1.188670 1.991628 0.246186 11 1 0 0.918677 1.078996 -1.223697 12 6 0 1.460073 -0.109926 0.468509 13 1 0 1.333725 -0.214924 1.532727 14 6 0 2.186819 -0.985938 -0.191341 15 1 0 2.332181 -0.916985 -1.253820 16 1 0 2.665259 -1.810611 0.301556 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7451348 2.1863054 1.7837571 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7351745463 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691667017 A.U. after 8 cycles Convg = 0.3993D-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 0.000006329 -0.000010574 0.000006490 2 1 -0.000001699 0.000004749 -0.000000983 3 1 -0.000001896 0.000003413 -0.000002367 4 6 -0.000005124 0.000011934 0.000001926 5 1 -0.000001887 0.000000922 0.000002833 6 6 -0.000007114 -0.000018836 -0.000015661 7 1 0.000002770 0.000008546 -0.000003547 8 1 0.000010566 0.000001872 0.000001492 9 6 0.000004504 0.000020934 0.000014984 10 1 -0.000003344 -0.000008767 0.000003785 11 1 0.000007204 -0.000008343 0.000000616 12 6 -0.000013894 -0.000007135 -0.000003299 13 1 -0.000000606 0.000000802 -0.000003497 14 6 0.000011398 0.000003436 -0.000004175 15 1 -0.000004006 -0.000002429 0.000000022 16 1 -0.000003201 -0.000000525 0.000001382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020934 RMS 0.000007439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015528 RMS 0.000004754 Search for a local minimum. Step number 17 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 10 11 12 13 14 15 16 17 DE= -1.30D-07 DEPred=-1.51D-07 R= 8.60D-01 Trust test= 8.60D-01 RLast= 3.52D-03 DXMaxT set to 2.50D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 0 Eigenvalues --- 0.00161 0.00237 0.00354 0.01263 0.01829 Eigenvalues --- 0.02681 0.02682 0.03206 0.04005 0.04356 Eigenvalues --- 0.05178 0.05280 0.05341 0.09095 0.10187 Eigenvalues --- 0.12706 0.13014 0.14680 0.15921 0.16000 Eigenvalues --- 0.16000 0.16000 0.16057 0.20029 0.21959 Eigenvalues --- 0.22002 0.23944 0.28487 0.29069 0.29966 Eigenvalues --- 0.36176 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37726 0.38702 Eigenvalues --- 0.53931 0.83580 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.85320946D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87968 0.12090 -0.00842 -0.00661 0.01446 Iteration 1 RMS(Cart)= 0.00012196 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.48624 0.00000 0.00000 -0.00001 0.00000 2.48623 R4 2.03490 0.00000 0.00000 0.00000 0.00001 2.03491 R5 2.85028 0.00001 0.00001 -0.00001 0.00000 2.85028 R6 2.05407 0.00000 0.00000 0.00000 -0.00001 2.05406 R7 2.05026 0.00000 0.00000 -0.00001 -0.00001 2.05025 R8 2.93059 0.00000 0.00000 0.00001 0.00001 2.93060 R9 2.05407 0.00000 0.00000 0.00000 -0.00001 2.05406 R10 2.05026 0.00000 0.00000 -0.00001 -0.00001 2.05025 R11 2.85027 0.00001 0.00001 -0.00001 0.00001 2.85028 R12 2.03490 0.00000 0.00000 0.00000 0.00001 2.03491 R13 2.48623 0.00000 0.00000 -0.00001 0.00000 2.48623 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 A1 2.02981 0.00000 0.00001 -0.00002 -0.00001 2.02980 A2 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A3 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A4 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A5 2.18124 0.00000 -0.00001 0.00001 0.00000 2.18124 A6 2.01268 0.00000 0.00001 -0.00001 0.00000 2.01268 A7 1.90746 0.00001 0.00004 -0.00001 0.00003 1.90750 A8 1.91945 0.00001 0.00003 0.00007 0.00011 1.91956 A9 1.95558 -0.00002 -0.00004 -0.00002 -0.00006 1.95552 A10 1.87556 0.00000 -0.00001 0.00000 -0.00001 1.87555 A11 1.89183 0.00000 -0.00003 -0.00004 -0.00007 1.89176 A12 1.91202 0.00000 0.00000 -0.00001 -0.00001 1.91202 A13 1.89183 0.00000 -0.00003 -0.00004 -0.00007 1.89176 A14 1.91203 0.00000 0.00000 -0.00001 -0.00001 1.91202 A15 1.95557 -0.00002 -0.00003 -0.00002 -0.00006 1.95552 A16 1.87556 0.00000 -0.00001 0.00000 -0.00001 1.87555 A17 1.90746 0.00001 0.00004 0.00000 0.00004 1.90750 A18 1.91945 0.00001 0.00003 0.00007 0.00010 1.91956 A19 2.01268 0.00000 0.00001 -0.00001 0.00000 2.01268 A20 2.18123 0.00000 -0.00001 0.00001 0.00001 2.18124 A21 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A22 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A23 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A24 2.02981 0.00000 0.00001 -0.00002 -0.00001 2.02980 D1 3.13671 0.00000 -0.00013 0.00005 -0.00007 3.13664 D2 -0.00566 0.00000 -0.00009 0.00000 -0.00009 -0.00575 D3 -0.00204 0.00000 0.00004 0.00007 0.00011 -0.00193 D4 3.13877 0.00000 0.00008 0.00002 0.00009 3.13887 D5 -2.02294 -0.00001 0.00013 -0.00015 -0.00002 -2.02295 D6 0.03205 0.00000 0.00016 -0.00011 0.00005 0.03210 D7 2.16306 0.00000 0.00016 -0.00008 0.00008 2.16314 D8 1.11791 -0.00001 0.00017 -0.00020 -0.00003 1.11788 D9 -3.11029 0.00000 0.00019 -0.00016 0.00004 -3.11025 D10 -0.97929 0.00000 0.00020 -0.00013 0.00007 -0.97922 D11 3.05680 0.00000 0.00029 -0.00014 0.00015 3.05695 D12 1.01513 0.00000 0.00032 -0.00011 0.00021 1.01534 D13 -1.12011 0.00000 0.00030 -0.00018 0.00012 -1.11999 D14 0.95052 0.00000 0.00028 -0.00009 0.00019 0.95071 D15 -1.09115 0.00000 0.00031 -0.00006 0.00025 -1.09090 D16 3.05679 0.00000 0.00029 -0.00013 0.00016 3.05695 D17 -1.09114 0.00000 0.00031 -0.00006 0.00024 -1.09090 D18 -3.13281 0.00001 0.00034 -0.00004 0.00030 -3.13252 D19 1.01513 0.00000 0.00032 -0.00011 0.00021 1.01534 D20 -0.97926 0.00000 0.00019 -0.00018 0.00001 -0.97924 D21 2.16305 0.00000 0.00017 -0.00007 0.00009 2.16314 D22 1.11793 -0.00001 0.00016 -0.00024 -0.00008 1.11785 D23 -2.02294 -0.00001 0.00014 -0.00014 0.00000 -2.02294 D24 -3.11027 0.00000 0.00019 -0.00020 -0.00001 -3.11028 D25 0.03204 0.00000 0.00016 -0.00009 0.00007 0.03211 D26 -0.00565 0.00000 -0.00009 -0.00002 -0.00011 -0.00576 D27 3.13881 0.00000 0.00006 -0.00003 0.00003 3.13884 D28 3.13669 0.00000 -0.00012 0.00009 -0.00003 3.13666 D29 -0.00204 0.00000 0.00004 0.00007 0.00011 -0.00193 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000348 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-6.226055D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.087 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.087 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0849 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3157 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2998 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8623 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8377 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7063 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9756 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3181 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.2895 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9765 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.0462 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4616 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3938 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.5509 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3939 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.551 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.0462 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4617 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.2893 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9765 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3181 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.9755 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7063 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8623 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8376 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2998 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.7205 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3242 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1168 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.8386 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -115.9057 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 1.8363 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 123.934 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 64.0514 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -178.2066 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -56.1089 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 175.1417 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.1627 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -64.1777 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 54.4608 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.5182 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 175.1414 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -62.518 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -179.4969 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.1627 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -56.1074 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 123.9337 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 64.0529 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -115.906 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -178.2052 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 1.8359 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.3235 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.8406 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.7192 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1167 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.522434 -0.917782 -0.007286 2 1 0 -3.460770 -1.303925 -1.008204 3 1 0 -4.482978 -0.978876 0.467647 4 6 0 -2.479186 -0.396108 0.601358 5 1 0 -2.581285 -0.015193 1.603370 6 6 0 -1.099338 -0.277897 0.003848 7 1 0 -0.406208 -0.887869 0.577432 8 1 0 -1.101959 -0.656740 -1.012807 9 6 0 -0.585228 1.185188 0.011152 10 1 0 0.440131 1.190243 -0.349547 11 1 0 -0.574196 1.561072 1.028849 12 6 0 -1.424755 2.084630 -0.861295 13 1 0 -1.519392 1.772947 -1.887669 14 6 0 -2.022962 3.184101 -0.455991 15 1 0 -1.955424 3.524768 0.560931 16 1 0 -2.607671 3.789107 -1.122340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074591 0.000000 3 H 1.073284 1.824473 0.000000 4 C 1.315659 2.092446 2.091095 0.000000 5 H 2.072351 3.042144 2.415571 1.076823 0.000000 6 C 2.506186 2.766468 3.486474 1.508301 2.196281 7 H 3.170750 3.466655 4.079263 2.130643 2.558334 8 H 2.633993 2.445989 3.704971 2.137806 3.073169 9 C 3.612478 3.937450 4.481519 2.536910 2.821403 10 H 4.501426 4.676723 5.441497 3.455885 3.794195 11 H 3.988783 4.548637 4.695195 2.764468 2.615930 12 C 3.760859 3.955912 4.528121 3.066796 3.438224 13 H 3.845521 3.742933 4.680052 3.438206 4.063547 14 C 4.390352 4.744956 4.922922 3.760854 3.845539 15 H 4.744959 5.295708 5.165273 3.955911 3.742954 16 H 4.922899 5.165247 5.364559 4.528098 4.680052 6 7 8 9 10 6 C 0.000000 7 H 1.086965 0.000000 8 H 1.084950 1.751099 0.000000 9 C 1.550800 2.156452 2.169839 0.000000 10 H 2.156453 2.427783 2.495857 1.086965 0.000000 11 H 2.169840 2.495858 3.060323 1.084950 1.751100 12 C 2.536908 3.455882 2.764464 1.508299 2.130637 13 H 2.821390 3.794185 2.615915 2.196280 2.558338 14 C 3.612473 4.501421 3.988777 2.506183 3.170746 15 H 3.937447 4.676720 4.548633 2.766465 3.466650 16 H 4.481505 5.441486 4.695180 3.486470 4.079265 11 12 13 14 15 11 H 0.000000 12 C 2.137804 0.000000 13 H 3.073168 1.076823 0.000000 14 C 2.633988 1.315659 2.072351 0.000000 15 H 2.445985 2.092447 3.042145 1.074591 0.000000 16 H 3.704966 2.091094 2.415570 1.073284 1.824473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.186823 -0.985934 0.191340 2 1 0 -2.332181 -0.916984 1.253820 3 1 0 -2.665290 -1.810589 -0.301561 4 6 0 -1.460070 -0.109926 -0.468508 5 1 0 -1.333743 -0.214910 -1.532729 6 6 0 -0.760687 1.074509 0.150321 7 1 0 -1.188660 1.991632 -0.246184 8 1 0 -0.918669 1.078997 1.223697 9 6 0 0.760692 1.074507 -0.150320 10 1 0 1.188670 1.991628 0.246186 11 1 0 0.918677 1.078996 -1.223697 12 6 0 1.460073 -0.109926 0.468509 13 1 0 1.333725 -0.214924 1.532727 14 6 0 2.186819 -0.985938 -0.191341 15 1 0 2.332181 -0.916985 -1.253820 16 1 0 2.665259 -1.810611 0.301556 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7451348 2.1863054 1.7837571 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04819 -0.97732 -0.86487 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55354 -0.52382 -0.50000 -0.47374 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19675 0.28444 0.28764 0.30651 Alpha virt. eigenvalues -- 0.32443 0.33117 0.35710 0.36481 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38904 0.44019 0.50064 0.52805 Alpha virt. eigenvalues -- 0.59281 0.61877 0.84681 0.90493 0.93239 Alpha virt. eigenvalues -- 0.94761 0.94783 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08797 1.09196 1.12180 1.12277 1.14997 Alpha virt. eigenvalues -- 1.19763 1.23009 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37256 1.40326 1.40428 1.44115 Alpha virt. eigenvalues -- 1.46236 1.48698 1.62138 1.62821 1.65842 Alpha virt. eigenvalues -- 1.72965 1.76960 1.97846 2.18678 2.25563 Alpha virt. eigenvalues -- 2.49054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187654 0.399977 0.396373 0.549014 -0.040204 -0.078347 2 H 0.399977 0.472000 -0.021817 -0.055068 0.002328 -0.001964 3 H 0.396373 -0.021817 0.467185 -0.051147 -0.002165 0.002631 4 C 0.549014 -0.055068 -0.051147 5.266741 0.398150 0.267076 5 H -0.040204 0.002328 -0.002165 0.398150 0.461025 -0.041264 6 C -0.078347 -0.001964 0.002631 0.267076 -0.041264 5.458627 7 H 0.000533 0.000080 -0.000064 -0.048821 -0.000154 0.387701 8 H 0.001954 0.002359 0.000056 -0.050541 0.002268 0.391219 9 C 0.000849 0.000001 -0.000071 -0.090286 -0.000404 0.248419 10 H -0.000049 0.000000 0.000001 0.003922 -0.000024 -0.045019 11 H 0.000080 0.000004 0.000001 -0.001259 0.001946 -0.041200 12 C 0.000695 0.000027 0.000006 0.001767 0.000186 -0.090286 13 H 0.000060 0.000028 0.000001 0.000186 0.000019 -0.000404 14 C -0.000064 0.000000 0.000004 0.000695 0.000060 0.000848 15 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 16 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 7 8 9 10 11 12 1 C 0.000533 0.001954 0.000849 -0.000049 0.000080 0.000695 2 H 0.000080 0.002359 0.000001 0.000000 0.000004 0.000027 3 H -0.000064 0.000056 -0.000071 0.000001 0.000001 0.000006 4 C -0.048821 -0.050541 -0.090286 0.003922 -0.001259 0.001767 5 H -0.000154 0.002268 -0.000404 -0.000024 0.001946 0.000186 6 C 0.387701 0.391219 0.248419 -0.045019 -0.041200 -0.090286 7 H 0.503810 -0.023222 -0.045019 -0.001409 -0.001293 0.003922 8 H -0.023222 0.501023 -0.041200 -0.001293 0.002908 -0.001259 9 C -0.045019 -0.041200 5.458629 0.387701 0.391219 0.267075 10 H -0.001409 -0.001293 0.387701 0.503812 -0.023222 -0.048822 11 H -0.001293 0.002908 0.391219 -0.023222 0.501022 -0.050541 12 C 0.003922 -0.001259 0.267075 -0.048822 -0.050541 5.266743 13 H -0.000024 0.001946 -0.041264 -0.000154 0.002268 0.398150 14 C -0.000049 0.000080 -0.078348 0.000533 0.001954 0.549015 15 H 0.000000 0.000004 -0.001964 0.000080 0.002359 -0.055068 16 H 0.000001 0.000001 0.002631 -0.000064 0.000056 -0.051147 13 14 15 16 1 C 0.000060 -0.000064 0.000000 0.000004 2 H 0.000028 0.000000 0.000000 0.000000 3 H 0.000001 0.000004 0.000000 0.000000 4 C 0.000186 0.000695 0.000027 0.000006 5 H 0.000019 0.000060 0.000028 0.000001 6 C -0.000404 0.000848 0.000001 -0.000071 7 H -0.000024 -0.000049 0.000000 0.000001 8 H 0.001946 0.000080 0.000004 0.000001 9 C -0.041264 -0.078348 -0.001964 0.002631 10 H -0.000154 0.000533 0.000080 -0.000064 11 H 0.002268 0.001954 0.002359 0.000056 12 C 0.398150 0.549015 -0.055068 -0.051147 13 H 0.461025 -0.040204 0.002328 -0.002165 14 C -0.040204 5.187654 0.399978 0.396373 15 H 0.002328 0.399978 0.472000 -0.021817 16 H -0.002165 0.396373 -0.021817 0.467185 Mulliken atomic charges: 1 1 C -0.418530 2 H 0.202045 3 H 0.209006 4 C -0.190463 5 H 0.218206 6 C -0.457968 7 H 0.224009 8 H 0.213696 9 C -0.457968 10 H 0.224009 11 H 0.213696 12 C -0.190463 13 H 0.218206 14 C -0.418530 15 H 0.202045 16 H 0.209006 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007480 4 C 0.027743 6 C -0.020263 9 C -0.020263 12 C 0.027743 14 C -0.007480 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8673 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3805 Z= 0.0000 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7328 YY= -38.3918 ZZ= -36.3680 XY= 0.0000 XZ= -0.6188 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9020 YY= 0.4391 ZZ= 2.4629 XY= 0.0000 XZ= -0.6188 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= 1.2405 ZZZ= 0.0000 XYY= 0.0001 XXY= -8.2193 XXZ= -0.0002 XZZ= -0.0001 YZZ= -0.8679 YYZ= 0.0000 XYZ= -0.3095 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2423 YYYY= -250.2788 ZZZZ= -92.9481 XXXY= 0.0008 XXXZ= -8.4457 YYYX= -0.0004 YYYZ= -0.0001 ZZZX= -3.2485 ZZZY= 0.0000 XXYY= -136.6744 XXZZ= -121.0371 YYZZ= -59.6683 XXYZ= 0.0001 YYXZ= 3.8722 ZZXY= 0.0000 N-N= 2.187351745463D+02 E-N=-9.757213514942D+02 KE= 2.312792951838D+02 1|1|UNPC-CHWS-280|FOpt|RHF|3-21G|C6H10|HL3010|26-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-3.5224339985,-0.9 177815567,-0.0072860137|H,-3.4607703319,-1.3039246208,-1.0082040766|H, -4.4829777259,-0.9788760363,0.4676474595|C,-2.4791856683,-0.3961079133 ,0.6013584087|H,-2.5812853206,-0.0151930045,1.6033696076|C,-1.09933797 48,-0.2778972031,0.0038478818|H,-0.4062079698,-0.8878689875,0.57743175 43|H,-1.1019585856,-0.6567396103,-1.0128070552|C,-0.5852283967,1.18518 76936,0.0111523984|H,0.4401313467,1.1902430598,-0.349547201|H,-0.57419 64944,1.5610717291,1.0288485908|C,-1.4247553974,2.0846299862,-0.861294 5608|H,-1.5193924039,1.7729468425,-1.8876689169|C,-2.0229621294,3.1841 006663,-0.4559908513|H,-1.955424065,3.5247682292,0.5609311055|H,-2.607 6710046,3.7891069858,-1.1223400112||Version=EM64W-G09RevC.01|State=1-A |HF=-231.691667|RMSD=3.993e-009|RMSF=7.439e-006|Dipole=0.1402509,-0.04 93824,0.0173794|Quadrupole=0.0165302,-1.5178418,1.5013115,-0.7904238,0 .255768,1.1400364|PG=C01 [X(C6H10)]||@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 13:54:06 2012.