Entering Link 1 = C:\G03W\l1.exe PID= 1212. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 24-Mar-2011 ****************************************** %chk=H:\Comp Lab module3\react gauche_optimisation(gauche1).chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- react gauche_optimisationgauche1 -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.59209 -0.21962 -1.55062 H 0.72712 0.02782 -2.13806 H 2.36427 -0.77427 -2.04899 C 0.65967 0.91652 0.48207 H 1.0102 1.93644 0.61557 H 0.51549 0.48304 1.46469 C -0.70288 0.95822 -0.26249 H -0.53626 1.32604 -1.27188 H -1.36283 1.65953 0.23598 C -1.3524 -0.40214 -0.31706 H -2.41182 -0.40303 -0.49986 C -0.70963 -1.54213 -0.17596 H 0.34958 -1.57976 0.00259 H -1.2158 -2.48715 -0.23162 C 1.69691 0.13541 -0.28726 H 2.57963 -0.13062 0.26997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 estimate D2E/DX2 ! ! R2 R(1,3) 1.0735 estimate D2E/DX2 ! ! R3 R(1,15) 1.3165 estimate D2E/DX2 ! ! R4 R(4,5) 1.0867 estimate D2E/DX2 ! ! R5 R(4,6) 1.0836 estimate D2E/DX2 ! ! R6 R(4,7) 1.5533 estimate D2E/DX2 ! ! R7 R(4,15) 1.5093 estimate D2E/DX2 ! ! R8 R(7,8) 1.0872 estimate D2E/DX2 ! ! R9 R(7,9) 1.0844 estimate D2E/DX2 ! ! R10 R(7,10) 1.5085 estimate D2E/DX2 ! ! R11 R(10,11) 1.0751 estimate D2E/DX2 ! ! R12 R(10,12) 1.3163 estimate D2E/DX2 ! ! R13 R(12,13) 1.0748 estimate D2E/DX2 ! ! R14 R(12,14) 1.0735 estimate D2E/DX2 ! ! R15 R(15,16) 1.0773 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.375 estimate D2E/DX2 ! ! A2 A(2,1,15) 121.7806 estimate D2E/DX2 ! ! A3 A(3,1,15) 121.8441 estimate D2E/DX2 ! ! A4 A(5,4,6) 107.8763 estimate D2E/DX2 ! ! A5 A(5,4,7) 108.4603 estimate D2E/DX2 ! ! A6 A(5,4,15) 109.0676 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.1888 estimate D2E/DX2 ! ! A8 A(6,4,15) 110.2819 estimate D2E/DX2 ! ! A9 A(7,4,15) 111.8649 estimate D2E/DX2 ! ! A10 A(4,7,8) 108.6442 estimate D2E/DX2 ! ! A11 A(4,7,9) 109.323 estimate D2E/DX2 ! ! A12 A(4,7,10) 111.7682 estimate D2E/DX2 ! ! A13 A(8,7,9) 107.5338 estimate D2E/DX2 ! ! A14 A(8,7,10) 109.7254 estimate D2E/DX2 ! ! A15 A(9,7,10) 109.7445 estimate D2E/DX2 ! ! A16 A(7,10,11) 115.5447 estimate D2E/DX2 ! ! A17 A(7,10,12) 124.5338 estimate D2E/DX2 ! ! A18 A(11,10,12) 119.915 estimate D2E/DX2 ! ! A19 A(10,12,13) 121.9618 estimate D2E/DX2 ! ! A20 A(10,12,14) 121.7765 estimate D2E/DX2 ! ! A21 A(13,12,14) 116.2617 estimate D2E/DX2 ! ! A22 A(1,15,4) 125.0313 estimate D2E/DX2 ! ! A23 A(1,15,16) 119.6728 estimate D2E/DX2 ! ! A24 A(4,15,16) 115.295 estimate D2E/DX2 ! ! D1 D(2,1,15,4) -0.3352 estimate D2E/DX2 ! ! D2 D(2,1,15,16) -179.9928 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 179.85 estimate D2E/DX2 ! ! D4 D(3,1,15,16) 0.1924 estimate D2E/DX2 ! ! D5 D(5,4,7,8) 66.7947 estimate D2E/DX2 ! ! D6 D(5,4,7,9) -50.2858 estimate D2E/DX2 ! ! D7 D(5,4,7,10) -171.9878 estimate D2E/DX2 ! ! D8 D(6,4,7,8) -175.8937 estimate D2E/DX2 ! ! D9 D(6,4,7,9) 67.0258 estimate D2E/DX2 ! ! D10 D(6,4,7,10) -54.6762 estimate D2E/DX2 ! ! D11 D(15,4,7,8) -53.5407 estimate D2E/DX2 ! ! D12 D(15,4,7,9) -170.6211 estimate D2E/DX2 ! ! D13 D(15,4,7,10) 67.6768 estimate D2E/DX2 ! ! D14 D(5,4,15,1) -105.6802 estimate D2E/DX2 ! ! D15 D(5,4,15,16) 73.9908 estimate D2E/DX2 ! ! D16 D(6,4,15,1) 136.0264 estimate D2E/DX2 ! ! D17 D(6,4,15,16) -44.3026 estimate D2E/DX2 ! ! D18 D(7,4,15,1) 14.3 estimate D2E/DX2 ! ! D19 D(7,4,15,16) -166.029 estimate D2E/DX2 ! ! D20 D(4,7,10,11) 159.7275 estimate D2E/DX2 ! ! D21 D(4,7,10,12) -21.21 estimate D2E/DX2 ! ! D22 D(8,7,10,11) -79.6835 estimate D2E/DX2 ! ! D23 D(8,7,10,12) 99.379 estimate D2E/DX2 ! ! D24 D(9,7,10,11) 38.2687 estimate D2E/DX2 ! ! D25 D(9,7,10,12) -142.6688 estimate D2E/DX2 ! ! D26 D(7,10,12,13) 0.6518 estimate D2E/DX2 ! ! D27 D(7,10,12,14) -179.4362 estimate D2E/DX2 ! ! D28 D(11,10,12,13) 179.6758 estimate D2E/DX2 ! ! D29 D(11,10,12,14) -0.4121 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.592086 -0.219616 -1.550615 2 1 0 0.727124 0.027817 -2.138062 3 1 0 2.364275 -0.774273 -2.048991 4 6 0 0.659674 0.916523 0.482066 5 1 0 1.010199 1.936441 0.615570 6 1 0 0.515486 0.483040 1.464692 7 6 0 -0.702880 0.958220 -0.262486 8 1 0 -0.536256 1.326039 -1.271877 9 1 0 -1.362830 1.659526 0.235983 10 6 0 -1.352397 -0.402137 -0.317065 11 1 0 -2.411821 -0.403027 -0.499864 12 6 0 -0.709626 -1.542133 -0.175955 13 1 0 0.349579 -1.579760 0.002590 14 1 0 -1.215797 -2.487151 -0.231617 15 6 0 1.696908 0.135415 -0.287260 16 1 0 2.579632 -0.130616 0.269974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074466 0.000000 3 H 1.073452 1.825252 0.000000 4 C 2.508385 2.767566 3.488653 0.000000 5 H 3.111195 3.362361 4.035019 1.086703 0.000000 6 H 3.277936 3.637561 4.164711 1.083629 1.754458 7 C 2.883304 2.535418 3.949755 1.553270 2.159291 8 H 2.645106 2.007931 3.664464 2.162006 2.515268 9 H 3.931238 3.558998 5.003578 2.168670 2.419098 10 C 3.197646 2.797374 4.117245 2.534936 3.452624 11 H 4.143547 3.566832 5.034750 3.484175 4.292729 12 C 2.989418 2.894626 3.680590 2.890150 3.960403 13 H 2.409618 2.703560 2.986100 2.560759 3.629853 14 H 3.842612 3.706014 4.365056 3.951168 5.024037 15 C 1.316473 2.092254 2.092033 1.509254 2.128467 16 H 2.073093 3.042290 2.416251 2.197208 2.618260 6 7 8 9 10 6 H 0.000000 7 C 2.166415 0.000000 8 H 3.050511 1.087164 0.000000 9 H 2.534150 1.084359 1.751593 0.000000 10 C 2.728952 1.508450 2.136432 2.134578 0.000000 11 H 3.635068 2.197685 2.665223 2.428163 1.075079 12 C 2.879921 2.501859 3.075307 3.293477 1.316305 13 H 2.533853 2.760304 3.294334 3.671483 2.094206 14 H 3.833645 3.483477 4.010527 4.175547 2.091230 15 C 2.141480 2.537046 2.715526 3.458135 3.096468 16 H 2.462645 3.499137 3.769338 4.329985 3.984870 11 12 13 14 15 11 H 0.000000 12 C 2.073631 0.000000 13 H 3.043434 1.074807 0.000000 14 H 2.417851 1.073482 1.824448 0.000000 15 C 4.149310 2.935637 2.200258 3.919795 0.000000 16 H 5.057811 3.607000 2.672947 4.495567 1.077257 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.482628 -0.878181 0.667983 2 1 0 -0.802662 -0.770016 1.492860 3 1 0 -2.175849 -1.695762 0.725465 4 6 0 -0.524876 1.117251 -0.512253 5 1 0 -1.074651 2.038001 -0.336493 6 1 0 -0.130248 1.152822 -1.520843 7 6 0 0.655099 1.048948 0.495538 8 1 0 0.249766 0.939999 1.498414 9 1 0 1.206857 1.981960 0.465761 10 6 0 1.582781 -0.101552 0.193583 11 1 0 2.571001 -0.021657 0.609315 12 6 0 1.250264 -1.163502 -0.509519 13 1 0 0.270432 -1.279761 -0.935692 14 1 0 1.944650 -1.961949 -0.690282 15 6 0 -1.463655 -0.054497 -0.358801 16 1 0 -2.161210 -0.194435 -1.167699 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0221913 3.1560458 2.4527791 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5457964888 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.675188956 A.U. after 12 cycles Convg = 0.2938D-08 -V/T = 2.0013 S**2 = 0.0000 ********************************************************************** 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 -- -11.16912 -11.16700 -11.16590 -11.16403 -11.15301 Alpha occ. eigenvalues -- -11.14483 -1.10756 -1.03712 -0.97125 -0.88221 Alpha occ. eigenvalues -- -0.76037 -0.72168 -0.66560 -0.64881 -0.59478 Alpha occ. eigenvalues -- -0.59023 -0.54093 -0.53061 -0.50187 -0.47775 Alpha occ. eigenvalues -- -0.45605 -0.37090 -0.33618 Alpha virt. eigenvalues -- 0.17932 0.20809 0.27500 0.29623 0.30897 Alpha virt. eigenvalues -- 0.33514 0.35466 0.36304 0.38099 0.38549 Alpha virt. eigenvalues -- 0.39250 0.40751 0.41106 0.51569 0.52423 Alpha virt. eigenvalues -- 0.59169 0.63753 0.87272 0.91897 0.93585 Alpha virt. eigenvalues -- 0.94581 0.99120 1.03645 1.05174 1.06392 Alpha virt. eigenvalues -- 1.07370 1.09220 1.12051 1.15528 1.16702 Alpha virt. eigenvalues -- 1.19362 1.22741 1.32791 1.33353 1.36284 Alpha virt. eigenvalues -- 1.36572 1.38779 1.40026 1.43392 1.43867 Alpha virt. eigenvalues -- 1.47539 1.51110 1.56609 1.66118 1.70587 Alpha virt. eigenvalues -- 1.75500 1.85662 2.00966 2.07961 2.31268 Alpha virt. eigenvalues -- 2.64052 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.226966 0.400192 0.397406 -0.078292 0.000363 0.002081 2 H 0.400192 0.457079 -0.020980 -0.002735 0.000058 0.000039 3 H 0.397406 -0.020980 0.462955 0.002573 -0.000061 -0.000044 4 C -0.078292 -0.002735 0.002573 5.439704 0.388181 0.385054 5 H 0.000363 0.000058 -0.000061 0.388181 0.496062 -0.024324 6 H 0.002081 0.000039 -0.000044 0.385054 -0.024324 0.498941 7 C -0.009362 -0.002417 0.000102 0.266975 -0.040519 -0.042725 8 H 0.000930 0.000556 -0.000015 -0.042274 -0.000599 0.003273 9 H 0.000031 0.000138 0.000000 -0.037261 -0.002540 -0.001455 10 C -0.001096 0.000018 -0.000030 -0.087578 0.003652 -0.001214 11 H -0.000004 0.000023 0.000001 0.002418 -0.000029 0.000030 12 C -0.023128 0.000544 0.000115 -0.006117 -0.000044 0.003229 13 H -0.006125 -0.000041 0.000192 -0.003647 0.000177 0.000482 14 H 0.000482 0.000021 -0.000001 -0.000016 0.000001 -0.000066 15 C 0.545327 -0.053137 -0.050636 0.261038 -0.047591 -0.047522 16 H -0.042720 0.002158 -0.002448 -0.039483 -0.000011 -0.001261 7 8 9 10 11 12 1 C -0.009362 0.000930 0.000031 -0.001096 -0.000004 -0.023128 2 H -0.002417 0.000556 0.000138 0.000018 0.000023 0.000544 3 H 0.000102 -0.000015 0.000000 -0.000030 0.000001 0.000115 4 C 0.266975 -0.042274 -0.037261 -0.087578 0.002418 -0.006117 5 H -0.040519 -0.000599 -0.002540 0.003652 -0.000029 -0.000044 6 H -0.042725 0.003273 -0.001455 -0.001214 0.000030 0.003229 7 C 5.450448 0.381485 0.393815 0.263201 -0.040056 -0.077631 8 H 0.381485 0.513613 -0.026859 -0.050238 0.000550 -0.000300 9 H 0.393815 -0.026859 0.495284 -0.045093 -0.001781 0.002189 10 C 0.263201 -0.050238 -0.045093 5.284345 0.406066 0.544515 11 H -0.040056 0.000550 -0.001781 0.406066 0.458131 -0.042366 12 C -0.077631 -0.000300 0.002189 0.544515 -0.042366 5.245799 13 H -0.001979 0.000286 -0.000043 -0.052296 0.002114 0.400160 14 H 0.002728 -0.000069 -0.000049 -0.050644 -0.002649 0.395395 15 C -0.083546 -0.003710 0.003470 0.007332 -0.000082 -0.018947 16 H 0.002486 -0.000004 -0.000026 -0.000138 0.000001 0.000222 13 14 15 16 1 C -0.006125 0.000482 0.545327 -0.042720 2 H -0.000041 0.000021 -0.053137 0.002158 3 H 0.000192 -0.000001 -0.050636 -0.002448 4 C -0.003647 -0.000016 0.261038 -0.039483 5 H 0.000177 0.000001 -0.047591 -0.000011 6 H 0.000482 -0.000066 -0.047522 -0.001261 7 C -0.001979 0.002728 -0.083546 0.002486 8 H 0.000286 -0.000069 -0.003710 -0.000004 9 H -0.000043 -0.000049 0.003470 -0.000026 10 C -0.052296 -0.050644 0.007332 -0.000138 11 H 0.002114 -0.002649 -0.000082 0.000001 12 C 0.400160 0.395395 -0.018947 0.000222 13 H 0.446365 -0.020887 -0.010609 -0.000036 14 H -0.020887 0.472002 0.000243 0.000002 15 C -0.010609 0.000243 5.339638 0.404349 16 H -0.000036 0.000002 0.404349 0.454907 Mulliken atomic charges: 1 1 C -0.413049 2 H 0.218483 3 H 0.210872 4 C -0.448541 5 H 0.227224 6 H 0.225480 7 C -0.463005 8 H 0.223375 9 H 0.220179 10 C -0.220801 11 H 0.217636 12 C -0.423634 13 H 0.245889 14 H 0.203507 15 C -0.245616 16 H 0.222002 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016306 2 H 0.000000 3 H 0.000000 4 C 0.004163 5 H 0.000000 6 H 0.000000 7 C -0.019450 8 H 0.000000 9 H 0.000000 10 C -0.003166 11 H 0.000000 12 C 0.025762 13 H 0.000000 14 H 0.000000 15 C -0.023615 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 597.3112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0907 Y= 0.3293 Z= -0.0307 Tot= 0.3429 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1497 YY= -37.9779 ZZ= -38.9162 XY= 0.9579 XZ= 1.9696 YZ= 0.2644 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4685 YY= 0.7033 ZZ= -0.2349 XY= 0.9579 XZ= 1.9696 YZ= 0.2644 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5114 YYY= 0.8877 ZZZ= 0.6944 XYY= -0.4507 XXY= -3.2717 XXZ= -0.6553 XZZ= -2.2854 YZZ= -0.1122 YYZ= -0.8285 XYZ= 2.1089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -424.1393 YYYY= -257.5692 ZZZZ= -127.1835 XXXY= 5.3325 XXXZ= 15.6390 YYYX= 0.5524 YYYZ= 2.3239 ZZZX= 4.3942 ZZZY= -1.4548 XXYY= -105.4661 XXZZ= -95.4940 YYZZ= -66.4556 XXYZ= 0.7414 YYXZ= -4.0301 ZZXY= 1.9338 N-N= 2.295457964888D+02 E-N=-9.975049562456D+02 KE= 2.313786129483D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008256260 0.007901386 -0.002758448 2 1 0.003806776 -0.003949855 0.000009554 3 1 0.000613833 0.000575285 0.000363212 4 6 -0.008941821 0.004762964 -0.008944894 5 1 0.001991139 -0.000385333 0.001806023 6 1 0.000288628 -0.000158889 0.000145683 7 6 0.007916802 0.000336164 0.008272833 8 1 -0.003736796 0.002500320 0.002016233 9 1 -0.000145681 0.000027902 -0.000030408 10 6 -0.002887273 -0.002912760 -0.002163871 11 1 -0.000664113 -0.000840036 -0.001545727 12 6 -0.004073007 -0.008487063 0.007941177 13 1 -0.012395308 -0.004682797 -0.000035312 14 1 -0.002392372 0.000262334 0.000067130 15 6 0.011932662 0.004957279 -0.004166213 16 1 0.000430270 0.000093099 -0.000976971 ------------------------------------------------------------------- Cartesian Forces: Max 0.012395308 RMS 0.004695718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056926872 RMS 0.014612905 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00644 0.00654 0.01713 0.01721 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04156 Eigenvalues --- 0.04158 0.05425 0.05439 0.09173 0.09177 Eigenvalues --- 0.12726 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27375 0.31426 0.31507 Eigenvalues --- 0.35142 0.35196 0.35473 0.35559 0.36328 Eigenvalues --- 0.36596 0.36629 0.36671 0.36793 0.36797 Eigenvalues --- 0.62818 0.628611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.39211374D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.22958477 RMS(Int)= 0.00770855 Iteration 2 RMS(Cart)= 0.01383519 RMS(Int)= 0.00056992 Iteration 3 RMS(Cart)= 0.00008603 RMS(Int)= 0.00056836 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03045 -0.00398 0.00000 -0.00444 -0.00444 2.02601 R2 2.02853 -0.00002 0.00000 -0.00003 -0.00003 2.02850 R3 2.48777 0.00006 0.00000 0.00004 0.00004 2.48781 R4 2.05357 0.00050 0.00000 0.00058 0.00058 2.05415 R5 2.04776 0.00016 0.00000 0.00018 0.00018 2.04794 R6 2.93526 0.00879 0.00000 0.01251 0.01251 2.94776 R7 2.85208 0.01609 0.00000 0.02044 0.02044 2.87252 R8 2.05444 -0.00160 0.00000 -0.00185 -0.00185 2.05259 R9 2.04914 0.00009 0.00000 0.00011 0.00011 2.04925 R10 2.85056 0.02452 0.00000 0.03108 0.03108 2.88164 R11 2.03160 0.00092 0.00000 0.00103 0.00103 2.03263 R12 2.48746 0.00282 0.00000 0.00196 0.00196 2.48941 R13 2.03109 -0.01206 0.00000 -0.01346 -0.01346 2.01763 R14 2.02859 0.00089 0.00000 0.00099 0.00099 2.02958 R15 2.03572 -0.00018 0.00000 -0.00020 -0.00020 2.03552 A1 2.03113 -0.00184 0.00000 -0.00395 -0.00395 2.02718 A2 2.12547 0.00497 0.00000 0.01065 0.01065 2.13612 A3 2.12658 -0.00313 0.00000 -0.00671 -0.00672 2.11986 A4 1.88280 0.00555 0.00000 -0.00408 -0.00458 1.87822 A5 1.89299 -0.00869 0.00000 -0.01554 -0.01451 1.87848 A6 1.90359 -0.02423 0.00000 -0.05570 -0.05526 1.84833 A7 1.90570 -0.01619 0.00000 -0.02031 -0.02174 1.88396 A8 1.92478 -0.00563 0.00000 0.00733 0.00643 1.93121 A9 1.95241 0.04778 0.00000 0.08489 0.08466 2.03707 A10 1.89620 -0.01717 0.00000 -0.01954 -0.02169 1.87451 A11 1.90805 -0.01311 0.00000 -0.02530 -0.02398 1.88406 A12 1.95072 0.05693 0.00000 0.10151 0.10112 2.05185 A13 1.87682 0.00595 0.00000 -0.00747 -0.00819 1.86863 A14 1.91507 -0.00701 0.00000 0.00842 0.00695 1.92202 A15 1.91540 -0.02737 0.00000 -0.06133 -0.06053 1.85488 A16 2.01663 -0.02194 0.00000 -0.03672 -0.03679 1.97984 A17 2.17352 0.04544 0.00000 0.07693 0.07686 2.25038 A18 2.09291 -0.02343 0.00000 -0.03989 -0.03997 2.05295 A19 2.12863 0.00847 0.00000 0.01817 0.01816 2.14679 A20 2.12540 -0.00645 0.00000 -0.01385 -0.01386 2.11154 A21 2.02915 -0.00202 0.00000 -0.00433 -0.00435 2.02480 A22 2.18221 0.02007 0.00000 0.03395 0.03385 2.21606 A23 2.08868 -0.01098 0.00000 -0.01904 -0.01913 2.06955 A24 2.01228 -0.00912 0.00000 -0.01503 -0.01512 1.99715 D1 -0.00585 -0.00376 0.00000 -0.02094 -0.02091 -0.02676 D2 -3.14147 0.00076 0.00000 0.00591 0.00588 -3.13559 D3 3.13898 -0.00283 0.00000 -0.01628 -0.01625 3.12272 D4 0.00336 0.00169 0.00000 0.01056 0.01053 0.01389 D5 1.16579 -0.00093 0.00000 0.02048 0.02053 1.18632 D6 -0.87765 0.00898 0.00000 0.05462 0.05445 -0.82320 D7 -3.00175 0.01501 0.00000 0.08251 0.08253 -2.91922 D8 -3.06992 -0.00819 0.00000 -0.00444 -0.00428 -3.07420 D9 1.16982 0.00172 0.00000 0.02969 0.02964 1.19947 D10 -0.95428 0.00775 0.00000 0.05759 0.05773 -0.89655 D11 -0.93446 0.00525 0.00000 0.04727 0.04729 -0.88717 D12 -2.97790 0.01516 0.00000 0.08140 0.08121 -2.89669 D13 1.18118 0.02119 0.00000 0.10930 0.10930 1.29048 D14 -1.84447 0.00007 0.00000 0.02090 0.02151 -1.82296 D15 1.29138 -0.00429 0.00000 -0.00492 -0.00435 1.28703 D16 2.37411 0.01131 0.00000 0.05528 0.05569 2.42980 D17 -0.77323 0.00696 0.00000 0.02946 0.02983 -0.74339 D18 0.24958 0.00329 0.00000 0.01811 0.01715 0.26673 D19 -2.89775 -0.00106 0.00000 -0.00771 -0.00871 -2.90646 D20 2.78777 -0.00018 0.00000 0.00151 0.00025 2.78802 D21 -0.37018 0.00368 0.00000 0.02426 0.02305 -0.34714 D22 -1.39074 0.01062 0.00000 0.04885 0.04937 -1.34137 D23 1.73449 0.01447 0.00000 0.07159 0.07217 1.80666 D24 0.66792 -0.00263 0.00000 0.00819 0.00885 0.67677 D25 -2.49004 0.00122 0.00000 0.03094 0.03165 -2.45839 D26 0.01138 -0.00042 0.00000 -0.00379 -0.00375 0.00763 D27 -3.13175 -0.00243 0.00000 -0.01389 -0.01385 3.13758 D28 3.13594 0.00365 0.00000 0.01998 0.01994 -3.12731 D29 -0.00719 0.00163 0.00000 0.00988 0.00984 0.00265 Item Value Threshold Converged? Maximum Force 0.056927 0.000450 NO RMS Force 0.014613 0.000300 NO Maximum Displacement 0.790874 0.001800 NO RMS Displacement 0.228345 0.001200 NO Predicted change in Energy=-2.621586D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.837866 -0.091421 -1.617140 2 1 0 0.984344 0.049905 -2.250355 3 1 0 2.699774 -0.536081 -2.077204 4 6 0 0.701303 0.903879 0.424531 5 1 0 0.986437 1.945651 0.547013 6 1 0 0.610314 0.470320 1.413574 7 6 0 -0.707670 0.875209 -0.244216 8 1 0 -0.593535 1.247139 -1.258336 9 1 0 -1.342305 1.578769 0.283230 10 6 0 -1.457323 -0.452665 -0.253670 11 1 0 -2.517253 -0.344518 -0.401365 12 6 0 -0.983063 -1.672242 -0.101690 13 1 0 0.051718 -1.877504 0.062747 14 1 0 -1.634309 -2.525887 -0.127424 15 6 0 1.836647 0.249093 -0.345446 16 1 0 2.730411 0.084660 0.232832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072116 0.000000 3 H 1.073437 1.821006 0.000000 4 C 2.539846 2.822126 3.510848 0.000000 5 H 3.091626 3.379219 3.997628 1.087010 0.000000 6 H 3.317780 3.706888 4.190969 1.083724 1.751856 7 C 3.049434 2.751114 4.118527 1.559888 2.154504 8 H 2.798605 2.215214 3.833576 2.150924 2.498702 9 H 4.063795 3.764276 5.136404 2.156798 2.372177 10 C 3.584385 3.193910 4.540230 2.638149 3.516386 11 H 4.528712 3.979386 5.482929 3.549606 4.291868 12 C 3.571165 3.384263 4.330913 3.122562 4.169999 13 H 3.033552 3.152005 3.659373 2.879052 3.965442 14 H 4.494650 4.242509 5.152208 4.186052 5.226645 15 C 1.316494 2.096371 2.088175 1.520071 2.097057 16 H 2.061562 3.035815 2.392180 2.196622 2.569716 6 7 8 9 10 6 H 0.000000 7 C 2.156220 0.000000 8 H 3.031798 1.086185 0.000000 9 H 2.513773 1.084416 1.745583 0.000000 10 C 2.811889 1.524899 2.155184 2.104332 0.000000 11 H 3.706702 2.187926 2.639785 2.355463 1.075622 12 C 3.070089 2.566254 3.164229 3.293370 1.317341 13 H 2.765690 2.871990 3.453260 3.733328 2.099403 14 H 4.048489 3.527003 4.074052 4.135469 2.084589 15 C 2.155686 2.622178 2.781231 3.502714 3.369142 16 H 2.457173 3.559908 3.824075 4.338423 4.250002 11 12 13 14 15 11 H 0.000000 12 C 2.050950 0.000000 13 H 3.027385 1.067682 0.000000 14 H 2.369178 1.074008 1.816384 0.000000 15 C 4.394536 3.420776 2.806244 4.449222 0.000000 16 H 5.303242 4.121711 3.324818 5.098581 1.077153 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.743785 -0.924899 0.608371 2 1 0 -1.111728 -0.891273 1.473707 3 1 0 -2.499077 -1.687642 0.603581 4 6 0 -0.599630 1.045212 -0.514302 5 1 0 -1.161389 1.959389 -0.340234 6 1 0 -0.193455 1.095932 -1.517749 7 6 0 0.595773 1.027266 0.487665 8 1 0 0.182113 0.906789 1.484745 9 1 0 1.072622 2.000713 0.456454 10 6 0 1.699954 0.002658 0.250436 11 1 0 2.627207 0.253116 0.734620 12 6 0 1.660252 -1.108825 -0.455551 13 1 0 0.789398 -1.432970 -0.981373 14 1 0 2.524261 -1.741122 -0.540300 15 6 0 -1.604623 -0.089435 -0.399494 16 1 0 -2.277602 -0.174799 -1.236196 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2581130 2.5334478 2.0813791 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0188426459 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.685168034 A.U. after 13 cycles Convg = 0.2982D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001110574 0.000810061 0.000625782 2 1 -0.000457525 -0.001435644 -0.000329168 3 1 0.000422136 0.000967051 0.000081651 4 6 -0.007614186 -0.002179985 -0.005266214 5 1 -0.002110230 0.001017231 0.003448428 6 1 0.003467677 -0.000972391 0.000397141 7 6 0.008688474 -0.003506346 0.001462410 8 1 -0.005242912 -0.000340133 -0.000673299 9 1 0.001653950 0.002823118 -0.000197407 10 6 0.002732438 0.000399336 -0.001175137 11 1 -0.001021999 0.001385154 -0.001926423 12 6 -0.000149889 0.002937123 0.002709559 13 1 0.003572349 0.000559354 -0.000718729 14 1 -0.000499174 0.000533600 -0.000040824 15 6 -0.001943230 -0.003465420 0.001030167 16 1 -0.000387305 0.000467892 0.000572063 ------------------------------------------------------------------- Cartesian Forces: Max 0.008688474 RMS 0.002577201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008953365 RMS 0.002660337 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 3.81D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00272 0.00646 0.00692 0.01712 0.01750 Eigenvalues --- 0.03191 0.03194 0.03196 0.03199 0.03622 Eigenvalues --- 0.04062 0.05352 0.05555 0.09926 0.10068 Eigenvalues --- 0.13270 0.13586 0.15983 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16075 0.21966 0.22022 Eigenvalues --- 0.22043 0.27067 0.30483 0.31439 0.35140 Eigenvalues --- 0.35194 0.35470 0.35559 0.36328 0.36351 Eigenvalues --- 0.36591 0.36668 0.36793 0.36797 0.57214 Eigenvalues --- 0.62819 0.633541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.58539885D-03. Quartic linear search produced a step of -0.18806. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.794 Iteration 1 RMS(Cart)= 0.09227841 RMS(Int)= 0.00216807 Iteration 2 RMS(Cart)= 0.00353763 RMS(Int)= 0.00012690 Iteration 3 RMS(Cart)= 0.00000638 RMS(Int)= 0.00012681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02601 0.00037 0.00083 -0.00147 -0.00063 2.02537 R2 2.02850 -0.00010 0.00001 -0.00018 -0.00018 2.02833 R3 2.48781 -0.00045 -0.00001 -0.00045 -0.00045 2.48736 R4 2.05415 0.00081 -0.00011 0.00176 0.00165 2.05580 R5 2.04794 0.00046 -0.00003 0.00092 0.00088 2.04883 R6 2.94776 -0.00864 -0.00235 -0.01442 -0.01677 2.93099 R7 2.87252 -0.00246 -0.00384 0.00463 0.00079 2.87330 R8 2.05259 -0.00004 0.00035 -0.00095 -0.00060 2.05199 R9 2.04925 0.00077 -0.00002 0.00144 0.00142 2.05067 R10 2.88164 -0.00733 -0.00585 -0.00028 -0.00612 2.87552 R11 2.03263 0.00141 -0.00019 0.00297 0.00278 2.03541 R12 2.48941 -0.00245 -0.00037 -0.00156 -0.00193 2.48749 R13 2.01763 0.00324 0.00253 -0.00072 0.00181 2.01944 R14 2.02958 -0.00012 -0.00019 0.00026 0.00008 2.02966 R15 2.03552 -0.00009 0.00004 -0.00025 -0.00021 2.03532 A1 2.02718 -0.00017 0.00074 -0.00245 -0.00171 2.02546 A2 2.13612 0.00101 -0.00200 0.00873 0.00672 2.14284 A3 2.11986 -0.00083 0.00126 -0.00632 -0.00506 2.11480 A4 1.87822 -0.00146 0.00086 -0.00925 -0.00828 1.86994 A5 1.87848 -0.00117 0.00273 -0.00679 -0.00439 1.87409 A6 1.84833 0.00372 0.01039 0.00001 0.01024 1.85858 A7 1.88396 0.00416 0.00409 0.00200 0.00644 1.89040 A8 1.93121 -0.00261 -0.00121 -0.02026 -0.02129 1.90993 A9 2.03707 -0.00268 -0.01592 0.03159 0.01566 2.05274 A10 1.87451 0.00691 0.00408 0.01570 0.02021 1.89471 A11 1.88406 0.00023 0.00451 -0.01208 -0.00779 1.87627 A12 2.05185 -0.00895 -0.01902 0.01990 0.00095 2.05279 A13 1.86863 -0.00243 0.00154 -0.00961 -0.00790 1.86073 A14 1.92202 -0.00061 -0.00131 -0.01071 -0.01179 1.91023 A15 1.85488 0.00508 0.01138 -0.00637 0.00485 1.85973 A16 1.97984 0.00218 0.00692 -0.01211 -0.00518 1.97467 A17 2.25038 -0.00713 -0.01445 0.01450 0.00006 2.25044 A18 2.05295 0.00496 0.00752 -0.00241 0.00512 2.05807 A19 2.14679 -0.00125 -0.00341 0.00312 -0.00034 2.14645 A20 2.11154 -0.00010 0.00261 -0.00651 -0.00394 2.10759 A21 2.02480 0.00136 0.00082 0.00354 0.00432 2.02912 A22 2.21606 -0.00012 -0.00637 0.01520 0.00884 2.22491 A23 2.06955 0.00092 0.00360 -0.00516 -0.00155 2.06800 A24 1.99715 -0.00080 0.00284 -0.01027 -0.00741 1.98974 D1 -0.02676 -0.00133 0.00393 -0.02913 -0.02521 -0.05197 D2 -3.13559 -0.00103 -0.00111 -0.01959 -0.02069 3.12691 D3 3.12272 -0.00102 0.00306 -0.02211 -0.01906 3.10366 D4 0.01389 -0.00072 -0.00198 -0.01257 -0.01454 -0.00065 D5 1.18632 0.00175 -0.00386 -0.07482 -0.07872 1.10760 D6 -0.82320 0.00097 -0.01024 -0.06555 -0.07574 -0.89895 D7 -2.91922 0.00017 -0.01552 -0.06110 -0.07660 -2.99582 D8 -3.07420 0.00156 0.00080 -0.08810 -0.08738 3.12160 D9 1.19947 0.00079 -0.00557 -0.07883 -0.08440 1.11506 D10 -0.89655 -0.00002 -0.01086 -0.07438 -0.08526 -0.98182 D11 -0.88717 -0.00045 -0.00889 -0.08995 -0.09886 -0.98602 D12 -2.89669 -0.00123 -0.01527 -0.08068 -0.09588 -2.99257 D13 1.29048 -0.00203 -0.02055 -0.07622 -0.09674 1.19374 D14 -1.82296 -0.00063 -0.00404 -0.06469 -0.06891 -1.89187 D15 1.28703 -0.00089 0.00082 -0.07383 -0.07318 1.21386 D16 2.42980 0.00033 -0.01047 -0.04354 -0.05413 2.37567 D17 -0.74339 0.00007 -0.00561 -0.05268 -0.05840 -0.80179 D18 0.26673 -0.00102 -0.00322 -0.05391 -0.05686 0.20987 D19 -2.90646 -0.00128 0.00164 -0.06305 -0.06113 -2.96759 D20 2.78802 -0.00048 -0.00005 0.02391 0.02412 2.81214 D21 -0.34714 -0.00042 -0.00433 0.02625 0.02217 -0.32497 D22 -1.34137 0.00148 -0.00928 0.05177 0.04236 -1.29901 D23 1.80666 0.00154 -0.01357 0.05411 0.04041 1.84707 D24 0.67677 0.00109 -0.00166 0.03164 0.02985 0.70662 D25 -2.45839 0.00115 -0.00595 0.03398 0.02790 -2.43049 D26 0.00763 -0.00103 0.00071 -0.01865 -0.01795 -0.01032 D27 3.13758 -0.00010 0.00261 -0.00286 -0.00026 3.13732 D28 -3.12731 -0.00096 -0.00375 -0.01620 -0.01994 3.13593 D29 0.00265 -0.00002 -0.00185 -0.00041 -0.00225 0.00039 Item Value Threshold Converged? Maximum Force 0.008953 0.000450 NO RMS Force 0.002660 0.000300 NO Maximum Displacement 0.373290 0.001800 NO RMS Displacement 0.092392 0.001200 NO Predicted change in Energy=-5.479184D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.796355 -0.193629 -1.575039 2 1 0 0.920248 -0.147632 -2.190698 3 1 0 2.664943 -0.636828 -2.023588 4 6 0 0.696479 0.936618 0.423129 5 1 0 0.985739 1.980608 0.522631 6 1 0 0.632566 0.525935 1.424491 7 6 0 -0.720334 0.906543 -0.207253 8 1 0 -0.664725 1.335893 -1.203080 9 1 0 -1.352672 1.564865 0.379560 10 6 0 -1.434647 -0.435411 -0.273273 11 1 0 -2.498662 -0.342164 -0.412198 12 6 0 -0.929127 -1.647207 -0.179995 13 1 0 0.114674 -1.833435 -0.046611 14 1 0 -1.562196 -2.512667 -0.241505 15 6 0 1.820032 0.247898 -0.335274 16 1 0 2.734683 0.154920 0.225786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071781 0.000000 3 H 1.073344 1.819670 0.000000 4 C 2.545557 2.838619 3.512407 0.000000 5 H 3.128038 3.449036 4.019195 1.087882 0.000000 6 H 3.296871 3.688638 4.167952 1.084192 1.747614 7 C 3.068377 2.781519 4.140189 1.551014 2.144069 8 H 2.921421 2.385031 3.956203 2.157974 2.473412 9 H 4.102333 3.834715 5.173375 2.143738 2.379386 10 C 3.491765 3.050388 4.462153 2.628524 3.511250 11 H 4.452127 3.858737 5.417216 3.541466 4.290714 12 C 3.389290 3.116383 4.163777 3.111672 4.161903 13 H 2.802340 2.843940 3.441537 2.869207 3.953443 14 H 4.293729 3.944018 4.956137 4.176232 5.221627 15 C 1.316254 2.099680 2.084951 1.520487 2.105784 16 H 2.060320 3.036957 2.385669 2.191865 2.545596 6 7 8 9 10 6 H 0.000000 7 C 2.153553 0.000000 8 H 3.040251 1.085866 0.000000 9 H 2.472332 1.085168 1.740819 0.000000 10 C 2.842527 1.521658 2.143558 2.105710 0.000000 11 H 3.732508 2.182596 2.608581 2.361553 1.077090 12 C 3.120225 2.562416 3.164727 3.287841 1.316321 13 H 2.828247 2.868889 3.462589 3.726013 2.099105 14 H 4.101905 3.521491 4.067123 4.129877 2.081410 15 C 2.141063 2.627481 2.847953 3.508766 3.326213 16 H 2.448151 3.562247 3.871993 4.326438 4.240385 11 12 13 14 15 11 H 0.000000 12 C 2.054385 0.000000 13 H 3.031018 1.068640 0.000000 14 H 2.370061 1.074049 1.819679 0.000000 15 C 4.359497 3.342665 2.706201 4.366804 0.000000 16 H 5.295472 4.103148 3.300334 5.079129 1.077042 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.658455 -0.979284 0.583199 2 1 0 -0.946380 -1.041614 1.381810 3 1 0 -2.427736 -1.727780 0.578095 4 6 0 -0.607895 1.091122 -0.460641 5 1 0 -1.160486 1.999617 -0.230928 6 1 0 -0.264664 1.176426 -1.485525 7 6 0 0.633975 1.056991 0.467926 8 1 0 0.294214 0.992096 1.497226 9 1 0 1.142130 2.010659 0.368501 10 6 0 1.678042 -0.019552 0.210202 11 1 0 2.633443 0.202172 0.655367 12 6 0 1.559603 -1.141455 -0.468035 13 1 0 0.648730 -1.443691 -0.938094 14 1 0 2.392618 -1.811575 -0.571016 15 6 0 -1.599892 -0.056176 -0.353266 16 1 0 -2.344130 -0.066194 -1.131746 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1205401 2.6862002 2.1120306 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0293501082 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.685334414 A.U. after 12 cycles Convg = 0.8849D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294147 0.001128593 0.000065923 2 1 -0.000876204 0.000120737 0.000098115 3 1 0.000323958 0.000040876 -0.000008492 4 6 -0.003391897 -0.003412934 -0.003198512 5 1 -0.000646452 0.000167418 0.002448597 6 1 0.001440842 -0.000795820 0.000690902 7 6 0.005716065 -0.003865645 -0.000139022 8 1 -0.002190311 -0.000104732 -0.001238341 9 1 0.000987182 0.002127642 -0.000142979 10 6 -0.000195970 0.001575133 -0.000399079 11 1 -0.000234438 0.000532408 -0.001203091 12 6 0.000010925 0.000608317 0.002104789 13 1 0.001418151 0.000480360 0.000363644 14 1 -0.000307506 0.000237841 0.000125905 15 6 -0.001718069 0.000261582 0.000021408 16 1 -0.000042129 0.000898224 0.000410233 ------------------------------------------------------------------- Cartesian Forces: Max 0.005716065 RMS 0.001584944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004570005 RMS 0.001400182 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 3.04D+00 RLast= 3.20D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00381 0.00532 0.00755 0.01718 0.01759 Eigenvalues --- 0.03193 0.03195 0.03198 0.03304 0.03659 Eigenvalues --- 0.04136 0.05329 0.05573 0.10009 0.10137 Eigenvalues --- 0.13286 0.13914 0.15820 0.15997 0.16000 Eigenvalues --- 0.16000 0.16043 0.16333 0.21966 0.22025 Eigenvalues --- 0.23897 0.25798 0.30264 0.31968 0.34560 Eigenvalues --- 0.35193 0.35343 0.35507 0.35613 0.36330 Eigenvalues --- 0.36583 0.36722 0.36792 0.36829 0.37258 Eigenvalues --- 0.62793 0.629231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.15835507D-03. Quartic linear search produced a step of -0.39008. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.13003400 RMS(Int)= 0.00523001 Iteration 2 RMS(Cart)= 0.00948908 RMS(Int)= 0.00011268 Iteration 3 RMS(Cart)= 0.00003437 RMS(Int)= 0.00011037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02537 0.00067 0.00025 0.00218 0.00242 2.02780 R2 2.02833 0.00025 0.00007 0.00019 0.00025 2.02858 R3 2.48736 -0.00056 0.00018 -0.00094 -0.00076 2.48660 R4 2.05580 0.00021 -0.00064 0.00171 0.00107 2.05686 R5 2.04883 0.00085 -0.00034 0.00205 0.00170 2.05053 R6 2.93099 -0.00457 0.00654 -0.03043 -0.02389 2.90710 R7 2.87330 -0.00333 -0.00031 -0.01321 -0.01352 2.85978 R8 2.05199 0.00098 0.00023 0.00162 0.00186 2.05385 R9 2.05067 0.00064 -0.00055 0.00230 0.00175 2.05242 R10 2.87552 -0.00340 0.00239 -0.02462 -0.02223 2.85328 R11 2.03541 0.00043 -0.00108 0.00295 0.00186 2.03727 R12 2.48749 -0.00061 0.00075 -0.00327 -0.00252 2.48497 R13 2.01944 0.00135 -0.00071 0.00937 0.00866 2.02810 R14 2.02966 -0.00002 -0.00003 -0.00037 -0.00040 2.02926 R15 2.03532 0.00010 0.00008 0.00002 0.00010 2.03541 A1 2.02546 0.00049 0.00067 0.00144 0.00211 2.02757 A2 2.14284 -0.00066 -0.00262 0.00034 -0.00228 2.14056 A3 2.11480 0.00016 0.00197 -0.00183 0.00014 2.11494 A4 1.86994 -0.00111 0.00323 -0.01328 -0.01010 1.85985 A5 1.87409 0.00070 0.00171 -0.00086 0.00102 1.87512 A6 1.85858 0.00074 -0.00400 0.02804 0.02412 1.88270 A7 1.89040 0.00199 -0.00251 0.02659 0.02393 1.91433 A8 1.90993 0.00077 0.00830 -0.01565 -0.00721 1.90271 A9 2.05274 -0.00305 -0.00611 -0.02463 -0.03065 2.02208 A10 1.89471 0.00200 -0.00788 0.04006 0.03206 1.92677 A11 1.87627 0.00018 0.00304 -0.00219 0.00095 1.87722 A12 2.05279 -0.00283 -0.00037 -0.04513 -0.04538 2.00741 A13 1.86073 -0.00098 0.00308 -0.01162 -0.00869 1.85204 A14 1.91023 0.00055 0.00460 -0.00688 -0.00200 1.90823 A15 1.85973 0.00112 -0.00189 0.02732 0.02536 1.88509 A16 1.97467 0.00105 0.00202 0.01188 0.01388 1.98855 A17 2.25044 -0.00316 -0.00002 -0.03854 -0.03858 2.21186 A18 2.05807 0.00211 -0.00200 0.02662 0.02460 2.08267 A19 2.14645 -0.00072 0.00013 -0.00980 -0.00966 2.13679 A20 2.10759 -0.00002 0.00154 0.00147 0.00302 2.11061 A21 2.02912 0.00074 -0.00169 0.00827 0.00659 2.03572 A22 2.22491 -0.00201 -0.00345 -0.00981 -0.01329 2.21161 A23 2.06800 0.00175 0.00060 0.01070 0.01127 2.07928 A24 1.98974 0.00024 0.00289 -0.00138 0.00148 1.99122 D1 -0.05197 -0.00046 0.00983 -0.03007 -0.02026 -0.07223 D2 3.12691 0.00017 0.00807 -0.01270 -0.00460 3.12230 D3 3.10366 -0.00043 0.00743 -0.02503 -0.01762 3.08605 D4 -0.00065 0.00020 0.00567 -0.00766 -0.00196 -0.00261 D5 1.10760 0.00102 0.03071 0.12164 0.15252 1.26011 D6 -0.89895 0.00106 0.02955 0.11617 0.14574 -0.75321 D7 -2.99582 0.00133 0.02988 0.11221 0.14191 -2.85392 D8 3.12160 0.00109 0.03409 0.11908 0.15343 -3.00815 D9 1.11506 0.00113 0.03292 0.11360 0.14665 1.26171 D10 -0.98182 0.00140 0.03326 0.10965 0.14282 -0.83900 D11 -0.98602 0.00153 0.03856 0.10194 0.14057 -0.84546 D12 -2.99257 0.00157 0.03740 0.09646 0.13379 -2.85878 D13 1.19374 0.00184 0.03774 0.09251 0.12996 1.32370 D14 -1.89187 0.00029 0.02688 -0.03244 -0.00549 -1.89736 D15 1.21386 -0.00029 0.02855 -0.04892 -0.02027 1.19359 D16 2.37567 0.00081 0.02111 -0.02404 -0.00282 2.37285 D17 -0.80179 0.00023 0.02278 -0.04052 -0.01760 -0.81939 D18 0.20987 -0.00021 0.02218 -0.02769 -0.00575 0.20412 D19 -2.96759 -0.00079 0.02385 -0.04418 -0.02053 -2.98812 D20 2.81214 0.00034 -0.00941 0.07679 0.06715 2.87928 D21 -0.32497 0.00090 -0.00865 0.08739 0.07847 -0.24650 D22 -1.29901 0.00136 -0.01652 0.09035 0.07399 -1.22502 D23 1.84707 0.00191 -0.01576 0.10095 0.08531 1.93238 D24 0.70662 0.00108 -0.01165 0.08779 0.07629 0.78291 D25 -2.43049 0.00163 -0.01088 0.09839 0.08761 -2.34288 D26 -0.01032 -0.00012 0.00700 -0.02215 -0.01517 -0.02549 D27 3.13732 -0.00044 0.00010 -0.00837 -0.00829 3.12903 D28 3.13593 0.00046 0.00778 -0.01107 -0.00326 3.13267 D29 0.00039 0.00015 0.00088 0.00271 0.00361 0.00401 Item Value Threshold Converged? Maximum Force 0.004570 0.000450 NO RMS Force 0.001400 0.000300 NO Maximum Displacement 0.480708 0.001800 NO RMS Displacement 0.129417 0.001200 NO Predicted change in Energy=-2.466399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.783024 -0.100208 -1.634044 2 1 0 0.907575 0.007319 -2.245185 3 1 0 2.652658 -0.501311 -2.119028 4 6 0 0.676646 0.852065 0.432780 5 1 0 0.959892 1.879861 0.652145 6 1 0 0.587034 0.345317 1.388084 7 6 0 -0.694339 0.890437 -0.264010 8 1 0 -0.594184 1.273333 -1.276236 9 1 0 -1.312954 1.606350 0.269265 10 6 0 -1.430071 -0.427621 -0.298658 11 1 0 -2.474361 -0.339100 -0.551385 12 6 0 -0.928170 -1.615439 -0.041025 13 1 0 0.105502 -1.761848 0.207769 14 1 0 -1.542605 -2.495131 -0.082755 15 6 0 1.801233 0.219046 -0.357640 16 1 0 2.706476 0.071237 0.207004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073063 0.000000 3 H 1.073478 1.822069 0.000000 4 C 2.530348 2.817520 3.499711 0.000000 5 H 3.134467 3.450170 4.026765 1.088446 0.000000 6 H 3.280570 3.663008 4.157332 1.085094 1.742256 7 C 2.999283 2.696494 4.071909 1.538373 2.134194 8 H 2.768711 2.190190 3.794949 2.170993 2.549839 9 H 4.014973 3.716195 5.086478 2.134055 2.321041 10 C 3.494916 3.072902 4.470778 2.571159 3.455492 11 H 4.399381 3.798218 5.363781 3.509459 4.262203 12 C 3.490589 3.295698 4.287389 2.981359 4.032665 13 H 2.994562 3.128938 3.673002 2.685028 3.766895 14 H 4.382004 4.116034 5.071682 4.049022 5.093440 15 C 1.315851 2.099114 2.084785 1.513332 2.117977 16 H 2.066789 3.041934 2.396066 2.186521 2.553395 6 7 8 9 10 6 H 0.000000 7 C 2.160668 0.000000 8 H 3.058609 1.086850 0.000000 9 H 2.540062 1.086093 1.736694 0.000000 10 C 2.740665 1.509893 2.132513 2.115016 0.000000 11 H 3.688104 2.182389 2.580779 2.409795 1.078076 12 C 2.860553 2.526621 3.159478 3.259489 1.314988 13 H 2.462755 2.810148 3.450240 3.655210 2.096334 14 H 3.842770 3.494922 4.065123 4.122962 2.081797 15 C 2.130205 2.586004 2.773691 3.466379 3.295905 16 H 2.441741 3.529658 3.813055 4.303053 4.197091 11 12 13 14 15 11 H 0.000000 12 C 2.068869 0.000000 13 H 3.042403 1.073224 0.000000 14 H 2.395048 1.073839 1.827119 0.000000 15 C 4.316222 3.303820 2.668171 4.315504 0.000000 16 H 5.252105 4.014604 3.182023 4.972413 1.077095 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.721410 -0.878778 0.631339 2 1 0 -1.057343 -0.874937 1.474231 3 1 0 -2.521816 -1.593438 0.662437 4 6 0 -0.530789 1.019987 -0.543299 5 1 0 -1.042559 1.977547 -0.466590 6 1 0 -0.106997 0.974845 -1.541192 7 6 0 0.599476 1.016483 0.500290 8 1 0 0.189246 0.925658 1.502640 9 1 0 1.085384 1.986992 0.460233 10 6 0 1.655336 -0.043019 0.294396 11 1 0 2.556534 0.121310 0.862803 12 6 0 1.574972 -1.090023 -0.497133 13 1 0 0.699331 -1.305796 -1.078945 14 1 0 2.391435 -1.782469 -0.581019 15 6 0 -1.566948 -0.073329 -0.397668 16 1 0 -2.257044 -0.137633 -1.222148 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3060670 2.6329259 2.1998043 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5114820461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.686688684 A.U. after 12 cycles Convg = 0.9482D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000519664 -0.000889139 -0.000056708 2 1 0.000933538 0.000048253 0.000168336 3 1 -0.000229093 -0.000607440 0.000023966 4 6 0.000280006 0.001621005 -0.002467473 5 1 0.002247951 -0.000916540 0.000705421 6 1 -0.001643566 0.000175763 -0.000015133 7 6 0.000460552 0.000083081 0.003118707 8 1 0.000491079 0.000662664 0.000933550 9 1 -0.001152998 -0.000097617 -0.000238569 10 6 -0.003542967 0.000425111 -0.000631655 11 1 0.000838957 -0.001488551 -0.000943515 12 6 -0.000433017 -0.001731972 0.001173789 13 1 -0.001906498 -0.000288209 -0.000509518 14 1 0.000476116 -0.000219865 0.000178899 15 6 0.002175059 0.003090984 -0.000728635 16 1 0.000485214 0.000132474 -0.000711463 ------------------------------------------------------------------- Cartesian Forces: Max 0.003542967 RMS 0.001246375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006884316 RMS 0.001788488 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 4 Trust test= 5.49D-01 RLast= 4.84D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00381 0.00512 0.00998 0.01730 0.01952 Eigenvalues --- 0.03189 0.03195 0.03215 0.03328 0.03859 Eigenvalues --- 0.04703 0.05330 0.05478 0.09496 0.09812 Eigenvalues --- 0.13054 0.14506 0.15901 0.15995 0.16000 Eigenvalues --- 0.16032 0.16111 0.16441 0.21695 0.22033 Eigenvalues --- 0.23550 0.25654 0.30328 0.31968 0.35170 Eigenvalues --- 0.35217 0.35457 0.35583 0.36326 0.36382 Eigenvalues --- 0.36614 0.36705 0.36795 0.36826 0.51264 Eigenvalues --- 0.62820 0.631171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.19909842D-04. Quartic linear search produced a step of -0.16115. Iteration 1 RMS(Cart)= 0.05477833 RMS(Int)= 0.00154575 Iteration 2 RMS(Cart)= 0.00268309 RMS(Int)= 0.00004217 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00004213 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02780 -0.00085 -0.00039 -0.00098 -0.00137 2.02643 R2 2.02858 0.00003 -0.00004 0.00025 0.00021 2.02879 R3 2.48660 0.00020 0.00012 -0.00027 -0.00014 2.48645 R4 2.05686 -0.00014 -0.00017 0.00053 0.00036 2.05722 R5 2.05053 0.00004 -0.00027 0.00135 0.00108 2.05161 R6 2.90710 0.00279 0.00385 -0.00659 -0.00274 2.90437 R7 2.85978 0.00283 0.00218 0.00122 0.00340 2.86318 R8 2.05385 -0.00059 -0.00030 -0.00038 -0.00068 2.05317 R9 2.05242 0.00048 -0.00028 0.00239 0.00211 2.05453 R10 2.85328 0.00513 0.00358 0.00291 0.00650 2.85978 R11 2.03727 -0.00071 -0.00030 -0.00013 -0.00043 2.03684 R12 2.48497 0.00148 0.00041 0.00056 0.00097 2.48593 R13 2.02810 -0.00192 -0.00140 -0.00053 -0.00193 2.02617 R14 2.02926 -0.00010 0.00006 -0.00034 -0.00027 2.02899 R15 2.03541 0.00002 -0.00002 0.00008 0.00006 2.03548 A1 2.02757 -0.00031 -0.00034 -0.00056 -0.00091 2.02666 A2 2.14056 0.00035 0.00037 0.00138 0.00173 2.14229 A3 2.11494 -0.00004 -0.00002 -0.00093 -0.00097 2.11398 A4 1.85985 0.00038 0.00163 -0.00899 -0.00737 1.85248 A5 1.87512 0.00088 -0.00017 0.01119 0.01100 1.88611 A6 1.88270 -0.00354 -0.00389 -0.00482 -0.00885 1.87385 A7 1.91433 -0.00306 -0.00386 -0.00375 -0.00755 1.90677 A8 1.90271 0.00007 0.00116 -0.00466 -0.00351 1.89920 A9 2.02208 0.00496 0.00494 0.00968 0.01458 2.03667 A10 1.92677 -0.00353 -0.00517 -0.00268 -0.00778 1.91899 A11 1.87722 -0.00018 -0.00015 0.00703 0.00679 1.88400 A12 2.00741 0.00688 0.00731 0.00914 0.01639 2.02380 A13 1.85204 0.00064 0.00140 -0.00850 -0.00709 1.84496 A14 1.90823 -0.00093 0.00032 -0.00812 -0.00781 1.90042 A15 1.88509 -0.00331 -0.00409 0.00214 -0.00209 1.88300 A16 1.98855 -0.00024 -0.00224 0.00556 0.00331 1.99186 A17 2.21186 0.00316 0.00622 -0.00442 0.00179 2.21365 A18 2.08267 -0.00292 -0.00396 -0.00103 -0.00501 2.07767 A19 2.13679 0.00037 0.00156 -0.00289 -0.00134 2.13545 A20 2.11061 0.00037 -0.00049 0.00241 0.00192 2.11253 A21 2.03572 -0.00074 -0.00106 0.00038 -0.00069 2.03503 A22 2.21161 0.00252 0.00214 0.00522 0.00728 2.21889 A23 2.07928 -0.00201 -0.00182 -0.00268 -0.00458 2.07470 A24 1.99122 -0.00049 -0.00024 -0.00158 -0.00190 1.98932 D1 -0.07223 0.00046 0.00326 0.00980 0.01305 -0.05917 D2 3.12230 0.00000 0.00074 -0.01371 -0.01296 3.10934 D3 3.08605 0.00078 0.00284 0.01888 0.02171 3.10776 D4 -0.00261 0.00032 0.00032 -0.00462 -0.00430 -0.00691 D5 1.26011 -0.00052 -0.02458 0.02207 -0.00248 1.25763 D6 -0.75321 0.00068 -0.02349 0.02965 0.00626 -0.74695 D7 -2.85392 0.00063 -0.02287 0.01598 -0.00685 -2.86077 D8 -3.00815 -0.00118 -0.02472 0.01561 -0.00916 -3.01731 D9 1.26171 0.00003 -0.02363 0.02319 -0.00042 1.26129 D10 -0.83900 -0.00002 -0.02301 0.00951 -0.01353 -0.85253 D11 -0.84546 0.00015 -0.02265 0.01358 -0.00913 -0.85459 D12 -2.85878 0.00135 -0.02156 0.02116 -0.00039 -2.85917 D13 1.32370 0.00130 -0.02094 0.00748 -0.01350 1.31019 D14 -1.89736 -0.00159 0.00088 -0.11007 -0.10916 -2.00651 D15 1.19359 -0.00120 0.00327 -0.08762 -0.08431 1.10928 D16 2.37285 -0.00018 0.00045 -0.09448 -0.09408 2.27877 D17 -0.81939 0.00021 0.00284 -0.07203 -0.06923 -0.88862 D18 0.20412 0.00016 0.00093 -0.09287 -0.09195 0.11218 D19 -2.98812 0.00054 0.00331 -0.07042 -0.06710 -3.05522 D20 2.87928 0.00142 -0.01082 0.11079 0.10003 2.97931 D21 -0.24650 0.00137 -0.01265 0.10306 0.09045 -0.15605 D22 -1.22502 0.00113 -0.01192 0.10748 0.09553 -1.12950 D23 1.93238 0.00107 -0.01375 0.09975 0.08595 2.01833 D24 0.78291 -0.00039 -0.01229 0.09434 0.08205 0.86496 D25 -2.34288 -0.00044 -0.01412 0.08661 0.07247 -2.27041 D26 -0.02549 -0.00006 0.00244 -0.00751 -0.00508 -0.03057 D27 3.12903 0.00000 0.00134 0.00177 0.00310 3.13213 D28 3.13267 -0.00013 0.00053 -0.01568 -0.01514 3.11753 D29 0.00401 -0.00008 -0.00058 -0.00639 -0.00697 -0.00296 Item Value Threshold Converged? Maximum Force 0.006884 0.000450 NO RMS Force 0.001788 0.000300 NO Maximum Displacement 0.195948 0.001800 NO RMS Displacement 0.054985 0.001200 NO Predicted change in Energy=-5.484768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.780422 -0.125846 -1.635579 2 1 0 0.883947 -0.096372 -2.223263 3 1 0 2.654554 -0.510646 -2.125903 4 6 0 0.686725 0.853935 0.432669 5 1 0 0.970193 1.874449 0.684309 6 1 0 0.611081 0.320585 1.375263 7 6 0 -0.695214 0.894894 -0.238677 8 1 0 -0.609865 1.313918 -1.237474 9 1 0 -1.318375 1.589211 0.319553 10 6 0 -1.430246 -0.425287 -0.322481 11 1 0 -2.453128 -0.339903 -0.651384 12 6 0 -0.949425 -1.615299 -0.034001 13 1 0 0.065877 -1.763957 0.276935 14 1 0 -1.559775 -2.494533 -0.119089 15 6 0 1.819400 0.256673 -0.377237 16 1 0 2.747184 0.172486 0.163442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072339 0.000000 3 H 1.073590 1.821031 0.000000 4 C 2.536492 2.827712 3.504387 0.000000 5 H 3.168522 3.513623 4.052535 1.088634 0.000000 6 H 3.260648 3.632863 4.138223 1.085665 1.738065 7 C 3.020268 2.723039 4.093668 1.536924 2.141264 8 H 2.818667 2.278634 3.843797 2.163817 2.550299 9 H 4.045554 3.762622 5.116036 2.138656 2.334941 10 C 3.481707 3.012747 4.466007 2.586161 3.473401 11 H 4.351714 3.696780 5.319002 3.529744 4.290286 12 C 3.497941 3.234387 4.311031 2.998647 4.047127 13 H 3.046437 3.114653 3.747755 2.695007 3.771172 14 H 4.366616 4.018769 5.071852 4.069821 5.112161 15 C 1.315775 2.099411 2.084249 1.515131 2.113109 16 H 2.064002 3.039786 2.390889 2.186858 2.515090 6 7 8 9 10 6 H 0.000000 7 C 2.154307 0.000000 8 H 3.050215 1.086490 0.000000 9 H 2.539042 1.087210 1.732658 0.000000 10 C 2.757839 1.513332 2.129570 2.117291 0.000000 11 H 3.732683 2.187536 2.544846 2.439644 1.077847 12 C 2.858120 2.531320 3.184958 3.244997 1.315499 13 H 2.418447 2.813290 3.496194 3.627906 2.095166 14 H 3.856241 3.499998 4.081349 4.114322 2.083249 15 C 2.129642 2.598039 2.785516 3.479483 3.320884 16 H 2.460361 3.540293 3.812507 4.308161 4.247867 11 12 13 14 15 11 H 0.000000 12 C 2.066136 0.000000 13 H 3.038929 1.072203 0.000000 14 H 2.392457 1.073695 1.825739 0.000000 15 C 4.322679 3.359834 2.754220 4.365158 0.000000 16 H 5.288642 4.110971 3.309395 5.073728 1.077128 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.701483 -0.929836 0.608787 2 1 0 -0.986853 -0.995852 1.405565 3 1 0 -2.506606 -1.639506 0.636011 4 6 0 -0.549194 1.026944 -0.521273 5 1 0 -1.059131 1.986204 -0.451223 6 1 0 -0.137470 0.976588 -1.524576 7 6 0 0.600265 1.022576 0.498953 8 1 0 0.201273 0.945879 1.506616 9 1 0 1.094501 1.989761 0.450889 10 6 0 1.652924 -0.047428 0.306150 11 1 0 2.521185 0.070587 0.933805 12 6 0 1.603001 -1.061082 -0.530839 13 1 0 0.756524 -1.241400 -1.163755 14 1 0 2.411434 -1.764535 -0.597251 15 6 0 -1.598633 -0.055211 -0.368821 16 1 0 -2.336137 -0.063501 -1.153820 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2866464 2.6152036 2.1743424 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0020496285 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687394905 A.U. after 12 cycles Convg = 0.5463D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098132 -0.000905297 0.000042284 2 1 0.000117212 0.000586444 0.000069874 3 1 -0.000064457 -0.000156525 -0.000001013 4 6 0.001572604 0.000172987 0.000385619 5 1 0.000310773 -0.000497318 -0.000012369 6 1 -0.000673900 -0.000074660 0.000339586 7 6 -0.000749235 0.000617734 -0.000630656 8 1 0.000665201 0.000505217 -0.000095691 9 1 -0.000288647 -0.000675204 0.000403711 10 6 -0.001059046 0.000181854 -0.000341823 11 1 0.000606753 -0.000259871 -0.000022627 12 6 -0.000322630 -0.000466032 0.000329294 13 1 -0.000828201 -0.000420080 0.000113491 14 1 0.000343369 -0.000165923 0.000223614 15 6 -0.000011405 0.000735834 -0.000474678 16 1 0.000283476 0.000820838 -0.000328617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001572604 RMS 0.000507852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002329029 RMS 0.000640686 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.29D+00 RLast= 3.09D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00258 0.00494 0.00995 0.01721 0.02010 Eigenvalues --- 0.03190 0.03198 0.03234 0.03284 0.03751 Eigenvalues --- 0.05079 0.05286 0.05471 0.09711 0.09975 Eigenvalues --- 0.13048 0.14201 0.15813 0.15989 0.16000 Eigenvalues --- 0.16033 0.16246 0.16392 0.21940 0.22368 Eigenvalues --- 0.23089 0.25648 0.30324 0.31787 0.35136 Eigenvalues --- 0.35171 0.35446 0.35531 0.36327 0.36412 Eigenvalues --- 0.36546 0.36696 0.36792 0.36814 0.48580 Eigenvalues --- 0.62793 0.628811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.13425307D-04. Quartic linear search produced a step of 0.57421. Iteration 1 RMS(Cart)= 0.06734063 RMS(Int)= 0.00237441 Iteration 2 RMS(Cart)= 0.00388558 RMS(Int)= 0.00002667 Iteration 3 RMS(Cart)= 0.00000767 RMS(Int)= 0.00002636 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02643 -0.00012 -0.00079 0.00013 -0.00065 2.02577 R2 2.02879 0.00000 0.00012 -0.00008 0.00004 2.02883 R3 2.48645 0.00003 -0.00008 -0.00010 -0.00018 2.48628 R4 2.05722 -0.00039 0.00020 -0.00123 -0.00103 2.05619 R5 2.05161 0.00038 0.00062 0.00172 0.00234 2.05395 R6 2.90437 0.00146 -0.00157 0.00113 -0.00045 2.90392 R7 2.86318 0.00026 0.00195 -0.00169 0.00026 2.86344 R8 2.05317 0.00034 -0.00039 0.00174 0.00135 2.05452 R9 2.05453 -0.00006 0.00121 -0.00032 0.00089 2.05542 R10 2.85978 0.00158 0.00373 0.00038 0.00411 2.86390 R11 2.03684 -0.00059 -0.00025 -0.00137 -0.00162 2.03521 R12 2.48593 0.00080 0.00055 0.00077 0.00133 2.48726 R13 2.02617 -0.00069 -0.00111 -0.00038 -0.00149 2.02468 R14 2.02899 -0.00008 -0.00016 -0.00030 -0.00045 2.02854 R15 2.03548 0.00002 0.00004 0.00000 0.00003 2.03551 A1 2.02666 0.00011 -0.00052 0.00130 0.00075 2.02741 A2 2.14229 -0.00032 0.00100 -0.00228 -0.00131 2.14098 A3 2.11398 0.00022 -0.00056 0.00133 0.00075 2.11473 A4 1.85248 -0.00001 -0.00423 0.00047 -0.00376 1.84873 A5 1.88611 0.00026 0.00631 -0.00532 0.00099 1.88710 A6 1.87385 -0.00054 -0.00508 0.00052 -0.00464 1.86921 A7 1.90677 -0.00037 -0.00434 0.00663 0.00230 1.90907 A8 1.89920 0.00076 -0.00202 0.00611 0.00409 1.90329 A9 2.03667 -0.00010 0.00837 -0.00799 0.00036 2.03703 A10 1.91899 -0.00165 -0.00447 -0.00229 -0.00674 1.91225 A11 1.88400 -0.00003 0.00390 -0.00187 0.00200 1.88600 A12 2.02380 0.00233 0.00941 0.00163 0.01101 2.03481 A13 1.84496 0.00052 -0.00407 0.00458 0.00050 1.84546 A14 1.90042 0.00023 -0.00448 0.00578 0.00132 1.90175 A15 1.88300 -0.00154 -0.00120 -0.00770 -0.00900 1.87400 A16 1.99186 -0.00065 0.00190 -0.00345 -0.00158 1.99027 A17 2.21365 0.00168 0.00103 0.00363 0.00463 2.21827 A18 2.07767 -0.00104 -0.00287 -0.00027 -0.00318 2.07449 A19 2.13545 0.00047 -0.00077 0.00287 0.00209 2.13754 A20 2.11253 0.00020 0.00110 0.00127 0.00236 2.11489 A21 2.03503 -0.00066 -0.00040 -0.00395 -0.00436 2.03067 A22 2.21889 0.00005 0.00418 -0.00220 0.00193 2.22082 A23 2.07470 -0.00010 -0.00263 0.00213 -0.00055 2.07415 A24 1.98932 0.00005 -0.00109 -0.00024 -0.00138 1.98794 D1 -0.05917 0.00040 0.00749 0.00789 0.01538 -0.04380 D2 3.10934 0.00054 -0.00744 0.02307 0.01563 3.12498 D3 3.10776 0.00007 0.01247 -0.00939 0.00307 3.11083 D4 -0.00691 0.00021 -0.00247 0.00578 0.00332 -0.00359 D5 1.25763 -0.00033 -0.00143 -0.00587 -0.00726 1.25037 D6 -0.74695 -0.00006 0.00359 -0.00907 -0.00541 -0.75236 D7 -2.86077 0.00039 -0.00394 0.00128 -0.00266 -2.86343 D8 -3.01731 -0.00039 -0.00526 -0.00471 -0.00996 -3.02728 D9 1.26129 -0.00013 -0.00024 -0.00790 -0.00811 1.25317 D10 -0.85253 0.00033 -0.00777 0.00245 -0.00537 -0.85790 D11 -0.85459 0.00025 -0.00524 0.00306 -0.00220 -0.85679 D12 -2.85917 0.00051 -0.00023 -0.00013 -0.00035 -2.85953 D13 1.31019 0.00097 -0.00775 0.01021 0.00240 1.31259 D14 -2.00651 -0.00011 -0.06268 -0.04596 -0.10862 -2.11513 D15 1.10928 -0.00024 -0.04841 -0.06047 -0.10885 1.00042 D16 2.27877 -0.00019 -0.05402 -0.04983 -0.10386 2.17491 D17 -0.88862 -0.00032 -0.03975 -0.06434 -0.10410 -0.99272 D18 0.11218 -0.00026 -0.05280 -0.05788 -0.11069 0.00149 D19 -3.05522 -0.00039 -0.03853 -0.07239 -0.11093 3.11704 D20 2.97931 0.00050 0.05744 0.04141 0.09883 3.07815 D21 -0.15605 0.00075 0.05194 0.05969 0.11161 -0.04444 D22 -1.12950 0.00022 0.05485 0.04434 0.09919 -1.03031 D23 2.01833 0.00047 0.04935 0.06262 0.11196 2.13029 D24 0.86496 0.00015 0.04711 0.04863 0.09577 0.96073 D25 -2.27041 0.00039 0.04161 0.06691 0.10855 -2.16186 D26 -0.03057 0.00012 -0.00291 -0.00264 -0.00556 -0.03613 D27 3.13213 -0.00022 0.00178 -0.01329 -0.01151 3.12061 D28 3.11753 0.00038 -0.00869 0.01645 0.00776 3.12528 D29 -0.00296 0.00004 -0.00400 0.00580 0.00180 -0.00116 Item Value Threshold Converged? Maximum Force 0.002329 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.244439 0.001800 NO RMS Displacement 0.067614 0.001200 NO Predicted change in Energy=-2.936902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.772013 -0.147366 -1.636789 2 1 0 0.853036 -0.196334 -2.186566 3 1 0 2.649610 -0.492459 -2.149991 4 6 0 0.699985 0.844093 0.438756 5 1 0 0.974903 1.857271 0.724815 6 1 0 0.636556 0.279443 1.365313 7 6 0 -0.685542 0.893826 -0.224007 8 1 0 -0.603663 1.356183 -1.204587 9 1 0 -1.316588 1.557197 0.363168 10 6 0 -1.419540 -0.424966 -0.361125 11 1 0 -2.410154 -0.334763 -0.773985 12 6 0 -0.981108 -1.617152 -0.016366 13 1 0 -0.000754 -1.775366 0.385880 14 1 0 -1.592386 -2.490960 -0.139270 15 6 0 1.836414 0.293822 -0.398961 16 1 0 2.790573 0.301837 0.100799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071994 0.000000 3 H 1.073611 1.821182 0.000000 4 C 2.537740 2.828114 3.505570 0.000000 5 H 3.198614 3.564868 4.073129 1.088090 0.000000 6 H 3.237907 3.590135 4.123782 1.086904 1.736162 7 C 3.019869 2.721637 4.093219 1.536689 2.141394 8 H 2.844520 2.344475 3.859410 2.159237 2.542744 9 H 4.055221 3.779323 5.123259 2.140279 2.339179 10 C 3.448245 2.923886 4.445512 2.596672 3.481555 11 H 4.274350 3.558505 5.245900 3.540255 4.302327 12 C 3.516492 3.176882 4.358831 3.015118 4.055483 13 H 3.143927 3.136842 3.885990 2.712084 3.776617 14 H 4.365109 3.928972 5.102111 4.087990 5.122961 15 C 1.315680 2.098289 2.084618 1.515269 2.109371 16 H 2.063604 3.038793 2.390990 2.186050 2.470917 6 7 8 9 10 6 H 0.000000 7 C 2.156699 0.000000 8 H 3.049901 1.087204 0.000000 9 H 2.540024 1.087683 1.733933 0.000000 10 C 2.775664 1.515509 2.132973 2.112858 0.000000 11 H 3.773100 2.187737 2.511598 2.463436 1.076989 12 C 2.850078 2.536826 3.224136 3.214511 1.316202 13 H 2.363830 2.822318 3.563661 3.583003 2.096318 14 H 3.860969 3.505185 4.112539 4.088531 2.085049 15 C 2.133665 2.598245 2.780579 3.481146 3.334566 16 H 2.497856 3.541091 3.786359 4.302736 4.297286 11 12 13 14 15 11 H 0.000000 12 C 2.064142 0.000000 13 H 3.037405 1.071413 0.000000 14 H 2.391818 1.073456 1.822402 0.000000 15 C 4.309188 3.425877 2.876231 4.424831 0.000000 16 H 5.312068 4.233417 3.491067 5.202661 1.077145 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.671382 -0.987166 0.577879 2 1 0 -0.903813 -1.109089 1.316218 3 1 0 -2.485268 -1.685983 0.621308 4 6 0 -0.571312 1.024131 -0.510540 5 1 0 -1.078912 1.984443 -0.446644 6 1 0 -0.163996 0.968485 -1.516700 7 6 0 0.580516 1.023679 0.506665 8 1 0 0.176474 0.962232 1.514131 9 1 0 1.082297 1.986936 0.448302 10 6 0 1.637631 -0.048418 0.333801 11 1 0 2.456367 0.026654 1.029461 12 6 0 1.654030 -1.009533 -0.565297 13 1 0 0.863363 -1.146675 -1.275201 14 1 0 2.464995 -1.711159 -0.613928 15 6 0 -1.627250 -0.049839 -0.344339 16 1 0 -2.424910 0.007031 -1.065967 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2892621 2.5940498 2.1599877 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6719448463 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687690155 A.U. after 12 cycles Convg = 0.5723D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044950 0.000141722 -0.000360690 2 1 -0.000199182 0.000011344 0.000198807 3 1 -0.000009217 -0.000187670 0.000133696 4 6 0.001472144 -0.000492775 0.001153690 5 1 -0.000400825 -0.000053464 -0.000068860 6 1 -0.000134049 -0.000019477 -0.000222796 7 6 -0.001505917 0.000454434 -0.001699572 8 1 0.000415610 -0.000191130 0.000202715 9 1 0.000084876 -0.000241459 0.000363492 10 6 0.000574012 -0.000382468 0.000467890 11 1 0.000001528 0.000150161 -0.000170124 12 6 -0.000404459 0.000821798 0.000042440 13 1 0.000370906 -0.000217849 0.000044181 14 1 0.000010833 -0.000079376 0.000001935 15 6 -0.000240250 0.000271251 -0.000103741 16 1 0.000008940 0.000014959 0.000016937 ------------------------------------------------------------------- Cartesian Forces: Max 0.001699572 RMS 0.000499912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001162807 RMS 0.000296356 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.01D+00 RLast= 3.70D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00258 0.00489 0.01004 0.01718 0.02011 Eigenvalues --- 0.03187 0.03194 0.03234 0.03346 0.03736 Eigenvalues --- 0.04990 0.05281 0.05433 0.09591 0.10037 Eigenvalues --- 0.12839 0.14177 0.15761 0.15991 0.16009 Eigenvalues --- 0.16035 0.16215 0.16416 0.21790 0.22156 Eigenvalues --- 0.22729 0.25698 0.30305 0.31817 0.35153 Eigenvalues --- 0.35265 0.35446 0.35615 0.36327 0.36412 Eigenvalues --- 0.36597 0.36733 0.36797 0.36827 0.51263 Eigenvalues --- 0.62818 0.631071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.14458503D-05. Quartic linear search produced a step of 0.09408. Iteration 1 RMS(Cart)= 0.01339664 RMS(Int)= 0.00009220 Iteration 2 RMS(Cart)= 0.00015614 RMS(Int)= 0.00000425 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02577 0.00007 -0.00006 -0.00002 -0.00008 2.02569 R2 2.02883 -0.00001 0.00000 -0.00009 -0.00009 2.02875 R3 2.48628 0.00005 -0.00002 0.00016 0.00014 2.48642 R4 2.05619 -0.00017 -0.00010 -0.00048 -0.00057 2.05562 R5 2.05395 -0.00017 0.00022 -0.00074 -0.00052 2.05344 R6 2.90392 0.00074 -0.00004 0.00370 0.00366 2.90758 R7 2.86344 -0.00039 0.00002 -0.00031 -0.00029 2.86316 R8 2.05452 -0.00023 0.00013 -0.00112 -0.00099 2.05353 R9 2.05542 0.00000 0.00008 0.00003 0.00012 2.05554 R10 2.86390 -0.00056 0.00039 -0.00112 -0.00074 2.86316 R11 2.03521 0.00008 -0.00015 0.00018 0.00003 2.03524 R12 2.48726 -0.00046 0.00013 -0.00076 -0.00063 2.48663 R13 2.02468 0.00039 -0.00014 0.00098 0.00084 2.02552 R14 2.02854 0.00006 -0.00004 0.00015 0.00011 2.02864 R15 2.03551 0.00002 0.00000 0.00002 0.00003 2.03553 A1 2.02741 0.00022 0.00007 0.00102 0.00107 2.02848 A2 2.14098 -0.00031 -0.00012 -0.00138 -0.00151 2.13947 A3 2.11473 0.00008 0.00007 0.00024 0.00030 2.11503 A4 1.84873 -0.00005 -0.00035 0.00156 0.00121 1.84993 A5 1.88710 -0.00003 0.00009 -0.00145 -0.00136 1.88575 A6 1.86921 0.00060 -0.00044 0.00333 0.00289 1.87209 A7 1.90907 0.00030 0.00022 -0.00032 -0.00011 1.90897 A8 1.90329 0.00043 0.00038 0.00175 0.00213 1.90542 A9 2.03703 -0.00116 0.00003 -0.00430 -0.00427 2.03276 A10 1.91225 -0.00012 -0.00063 -0.00200 -0.00263 1.90962 A11 1.88600 0.00013 0.00019 -0.00025 -0.00006 1.88594 A12 2.03481 -0.00071 0.00104 -0.00347 -0.00243 2.03238 A13 1.84546 0.00016 0.00005 0.00383 0.00388 1.84934 A14 1.90175 0.00050 0.00012 0.00323 0.00336 1.90510 A15 1.87400 0.00012 -0.00085 -0.00063 -0.00148 1.87251 A16 1.99027 -0.00010 -0.00015 -0.00035 -0.00050 1.98977 A17 2.21827 -0.00013 0.00044 -0.00040 0.00003 2.21831 A18 2.07449 0.00023 -0.00030 0.00077 0.00047 2.07496 A19 2.13754 0.00016 0.00020 0.00112 0.00132 2.13885 A20 2.11489 -0.00003 0.00022 -0.00004 0.00017 2.11506 A21 2.03067 -0.00014 -0.00041 -0.00115 -0.00157 2.02910 A22 2.22082 -0.00064 0.00018 -0.00184 -0.00167 2.21915 A23 2.07415 0.00034 -0.00005 0.00059 0.00053 2.07468 A24 1.98794 0.00031 -0.00013 0.00143 0.00129 1.98923 D1 -0.04380 -0.00003 0.00145 0.00050 0.00195 -0.04185 D2 3.12498 -0.00012 0.00147 -0.00837 -0.00690 3.11808 D3 3.11083 0.00024 0.00029 0.01144 0.01173 3.12255 D4 -0.00359 0.00014 0.00031 0.00256 0.00287 -0.00071 D5 1.25037 0.00006 -0.00068 0.01057 0.00988 1.26025 D6 -0.75236 -0.00014 -0.00051 0.00721 0.00670 -0.74566 D7 -2.86343 0.00008 -0.00025 0.01059 0.01034 -2.85309 D8 -3.02728 0.00014 -0.00094 0.01146 0.01052 -3.01675 D9 1.25317 -0.00006 -0.00076 0.00811 0.00734 1.26052 D10 -0.85790 0.00016 -0.00050 0.01149 0.01098 -0.84692 D11 -0.85679 0.00008 -0.00021 0.01026 0.01005 -0.84674 D12 -2.85953 -0.00012 -0.00003 0.00690 0.00687 -2.85265 D13 1.31259 0.00010 0.00023 0.01028 0.01051 1.32310 D14 -2.11513 0.00017 -0.01022 -0.01012 -0.02033 -2.13547 D15 1.00042 0.00027 -0.01024 -0.00162 -0.01186 0.98856 D16 2.17491 -0.00029 -0.00977 -0.01453 -0.02430 2.15061 D17 -0.99272 -0.00020 -0.00979 -0.00603 -0.01583 -1.00855 D18 0.00149 -0.00017 -0.01041 -0.01229 -0.02270 -0.02122 D19 3.11704 -0.00008 -0.01044 -0.00379 -0.01423 3.10281 D20 3.07815 0.00008 0.00930 0.00949 0.01879 3.09693 D21 -0.04444 0.00008 0.01050 0.00795 0.01845 -0.02599 D22 -1.03031 -0.00021 0.00933 0.00687 0.01620 -1.01411 D23 2.13029 -0.00021 0.01053 0.00534 0.01587 2.14616 D24 0.96073 0.00030 0.00901 0.01263 0.02164 0.98237 D25 -2.16186 0.00030 0.01021 0.01109 0.02130 -2.14055 D26 -0.03613 -0.00011 -0.00052 -0.00448 -0.00500 -0.04113 D27 3.12061 0.00001 -0.00108 0.00145 0.00036 3.12098 D28 3.12528 -0.00010 0.00073 -0.00607 -0.00534 3.11995 D29 -0.00116 0.00001 0.00017 -0.00014 0.00002 -0.00113 Item Value Threshold Converged? Maximum Force 0.001163 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.049560 0.001800 NO RMS Displacement 0.013379 0.001200 NO Predicted change in Energy=-2.319153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.767978 -0.143860 -1.639507 2 1 0 0.843706 -0.204878 -2.179020 3 1 0 2.643020 -0.488837 -2.157038 4 6 0 0.702251 0.839661 0.441689 5 1 0 0.971944 1.850201 0.740608 6 1 0 0.637306 0.262965 1.360367 7 6 0 -0.682878 0.893784 -0.226034 8 1 0 -0.594515 1.359546 -1.203854 9 1 0 -1.315756 1.553503 0.363393 10 6 0 -1.415596 -0.424776 -0.367835 11 1 0 -2.397981 -0.335837 -0.800212 12 6 0 -0.985332 -1.614753 -0.006815 13 1 0 -0.011098 -1.773395 0.411017 14 1 0 -1.595054 -2.488893 -0.135442 15 6 0 1.838963 0.302394 -0.403776 16 1 0 2.796397 0.317483 0.089541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071949 0.000000 3 H 1.073566 1.821715 0.000000 4 C 2.536625 2.824745 3.504978 0.000000 5 H 3.205448 3.572677 4.081659 1.087786 0.000000 6 H 3.231590 3.576135 4.118280 1.086631 1.736492 7 C 3.013521 2.711397 4.086810 1.538625 2.141861 8 H 2.833972 2.338129 3.847949 2.158633 2.544695 9 H 4.049947 3.770815 5.118167 2.141974 2.337497 10 C 3.439653 2.903996 4.435957 2.596037 3.479155 11 H 4.253997 3.525166 5.222650 3.540559 4.302242 12 C 3.522772 3.170426 4.365327 3.012183 4.049133 13 H 3.166250 3.146303 3.910157 2.708850 3.769012 14 H 4.367079 3.916693 5.103758 4.085336 5.117097 15 C 1.315756 2.097463 2.084822 1.515117 2.111171 16 H 2.063999 3.038459 2.391818 2.186807 2.470170 6 7 8 9 10 6 H 0.000000 7 C 2.158121 0.000000 8 H 3.048788 1.086681 0.000000 9 H 2.544385 1.087744 1.736109 0.000000 10 C 2.770213 1.515118 2.134692 2.111457 0.000000 11 H 3.773544 2.187059 2.507936 2.468764 1.077005 12 C 2.833367 2.536197 3.229876 3.206881 1.315868 13 H 2.338473 2.823290 3.572605 3.573885 2.097141 14 H 3.846245 3.504679 4.117411 4.082624 2.084896 15 C 2.134885 2.596347 2.771193 3.479378 3.335000 16 H 2.505922 3.540772 3.775851 4.302620 4.301283 11 12 13 14 15 11 H 0.000000 12 C 2.064142 0.000000 13 H 3.038233 1.071860 0.000000 14 H 2.392125 1.073511 1.821942 0.000000 15 C 4.303045 3.436520 2.897500 4.433481 0.000000 16 H 5.310372 4.247858 3.515273 5.216436 1.077159 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.666879 -0.992485 0.574447 2 1 0 -0.889938 -1.120076 1.301879 3 1 0 -2.477354 -1.695193 0.617778 4 6 0 -0.572598 1.021040 -0.513087 5 1 0 -1.074902 1.984263 -0.456781 6 1 0 -0.159433 0.957013 -1.516064 7 6 0 0.574417 1.020984 0.512448 8 1 0 0.161873 0.957135 1.515746 9 1 0 1.076841 1.984112 0.456395 10 6 0 1.632766 -0.049578 0.341050 11 1 0 2.438775 0.013214 1.052631 12 6 0 1.663858 -0.995875 -0.572768 13 1 0 0.883915 -1.124275 -1.296707 14 1 0 2.474459 -1.698213 -0.618298 15 6 0 -1.631552 -0.048958 -0.341916 16 1 0 -2.434301 0.011255 -1.057626 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2983273 2.5895732 2.1632798 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7054573570 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687712404 A.U. after 10 cycles Convg = 0.3887D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141400 -0.000389217 0.000054085 2 1 -0.000039316 0.000159256 -0.000028411 3 1 0.000044128 0.000167105 -0.000029869 4 6 0.000389861 0.000055491 0.000270118 5 1 -0.000157409 -0.000014071 -0.000015817 6 1 0.000095609 -0.000001869 -0.000093686 7 6 -0.000474866 0.000142144 -0.000390843 8 1 0.000004926 -0.000099651 0.000050817 9 1 0.000146011 -0.000008106 0.000089590 10 6 0.000356655 -0.000034177 -0.000070370 11 1 -0.000109375 0.000049576 0.000040378 12 6 0.000064927 0.000109924 -0.000238069 13 1 0.000040696 -0.000023388 0.000107674 14 1 -0.000057963 -0.000008706 0.000078482 15 6 -0.000176083 -0.000263467 0.000223325 16 1 0.000013599 0.000159158 -0.000047403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474866 RMS 0.000168837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000370568 RMS 0.000115707 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 Trust test= 9.59D-01 RLast= 7.34D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00235 0.00489 0.01097 0.01724 0.02035 Eigenvalues --- 0.03166 0.03199 0.03269 0.03742 0.03863 Eigenvalues --- 0.04956 0.05290 0.05381 0.09299 0.10014 Eigenvalues --- 0.13013 0.14608 0.15652 0.15985 0.16002 Eigenvalues --- 0.16030 0.16215 0.16401 0.20863 0.21989 Eigenvalues --- 0.22731 0.25558 0.30277 0.31821 0.35121 Eigenvalues --- 0.35211 0.35458 0.35570 0.36329 0.36425 Eigenvalues --- 0.36585 0.36719 0.36791 0.36820 0.48673 Eigenvalues --- 0.62818 0.629631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.41302887D-06. Quartic linear search produced a step of -0.03075. Iteration 1 RMS(Cart)= 0.00369837 RMS(Int)= 0.00001058 Iteration 2 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02569 0.00004 0.00000 0.00002 0.00002 2.02571 R2 2.02875 0.00000 0.00000 -0.00001 -0.00001 2.02873 R3 2.48642 0.00003 0.00000 0.00007 0.00007 2.48649 R4 2.05562 -0.00006 0.00002 -0.00023 -0.00021 2.05541 R5 2.05344 -0.00008 0.00002 -0.00033 -0.00031 2.05312 R6 2.90758 0.00017 -0.00011 0.00135 0.00124 2.90882 R7 2.86316 -0.00026 0.00001 -0.00057 -0.00056 2.86260 R8 2.05353 -0.00009 0.00003 -0.00049 -0.00046 2.05307 R9 2.05554 -0.00004 0.00000 -0.00003 -0.00004 2.05550 R10 2.86316 -0.00022 0.00002 -0.00033 -0.00031 2.86285 R11 2.03524 0.00009 0.00000 0.00027 0.00027 2.03551 R12 2.48663 -0.00007 0.00002 -0.00020 -0.00018 2.48645 R13 2.02552 0.00008 -0.00003 0.00019 0.00017 2.02569 R14 2.02864 0.00003 0.00000 0.00011 0.00011 2.02875 R15 2.03553 -0.00001 0.00000 -0.00001 -0.00001 2.03552 A1 2.02848 0.00006 -0.00003 0.00054 0.00050 2.02899 A2 2.13947 -0.00005 0.00005 -0.00036 -0.00032 2.13915 A3 2.11503 -0.00001 -0.00001 -0.00007 -0.00008 2.11494 A4 1.84993 -0.00003 -0.00004 0.00034 0.00030 1.85023 A5 1.88575 -0.00007 0.00004 -0.00088 -0.00084 1.88491 A6 1.87209 0.00028 -0.00009 0.00136 0.00127 1.87336 A7 1.90897 0.00024 0.00000 0.00070 0.00070 1.90967 A8 1.90542 -0.00003 -0.00007 -0.00026 -0.00032 1.90510 A9 2.03276 -0.00037 0.00013 -0.00112 -0.00099 2.03177 A10 1.90962 0.00013 0.00008 -0.00028 -0.00020 1.90942 A11 1.88594 -0.00009 0.00000 -0.00120 -0.00120 1.88474 A12 2.03238 -0.00025 0.00007 -0.00017 -0.00009 2.03229 A13 1.84934 0.00002 -0.00012 0.00110 0.00098 1.85032 A14 1.90510 0.00000 -0.00010 0.00028 0.00018 1.90528 A15 1.87251 0.00022 0.00005 0.00040 0.00044 1.87296 A16 1.98977 -0.00002 0.00002 -0.00053 -0.00052 1.98925 A17 2.21831 -0.00003 0.00000 0.00074 0.00074 2.21904 A18 2.07496 0.00005 -0.00001 -0.00025 -0.00026 2.07470 A19 2.13885 0.00004 -0.00004 0.00063 0.00059 2.13945 A20 2.11506 -0.00002 -0.00001 -0.00026 -0.00026 2.11480 A21 2.02910 -0.00001 0.00005 -0.00032 -0.00027 2.02883 A22 2.21915 -0.00023 0.00005 -0.00077 -0.00073 2.21842 A23 2.07468 0.00013 -0.00002 0.00033 0.00031 2.07499 A24 1.98923 0.00009 -0.00004 0.00040 0.00035 1.98958 D1 -0.04185 0.00008 -0.00006 0.00125 0.00119 -0.04065 D2 3.11808 0.00017 0.00021 0.00489 0.00510 3.12318 D3 3.12255 -0.00019 -0.00036 -0.00478 -0.00514 3.11741 D4 -0.00071 -0.00010 -0.00009 -0.00113 -0.00122 -0.00194 D5 1.26025 0.00001 -0.00030 -0.00089 -0.00120 1.25906 D6 -0.74566 -0.00003 -0.00021 -0.00139 -0.00160 -0.74726 D7 -2.85309 -0.00007 -0.00032 -0.00087 -0.00119 -2.85428 D8 -3.01675 0.00006 -0.00032 -0.00061 -0.00093 -3.01768 D9 1.26052 0.00002 -0.00023 -0.00111 -0.00133 1.25918 D10 -0.84692 -0.00002 -0.00034 -0.00058 -0.00092 -0.84784 D11 -0.84674 -0.00005 -0.00031 -0.00122 -0.00153 -0.84827 D12 -2.85265 -0.00010 -0.00021 -0.00173 -0.00194 -2.85459 D13 1.32310 -0.00014 -0.00032 -0.00120 -0.00152 1.32157 D14 -2.13547 0.00008 0.00063 -0.00513 -0.00450 -2.13997 D15 0.98856 -0.00001 0.00036 -0.00862 -0.00825 0.98031 D16 2.15061 -0.00002 0.00075 -0.00610 -0.00536 2.14525 D17 -1.00855 -0.00011 0.00049 -0.00959 -0.00911 -1.01766 D18 -0.02122 -0.00004 0.00070 -0.00598 -0.00528 -0.02650 D19 3.10281 -0.00012 0.00044 -0.00947 -0.00903 3.09378 D20 3.09693 -0.00008 -0.00058 0.00192 0.00135 3.09828 D21 -0.02599 -0.00004 -0.00057 0.00457 0.00400 -0.02198 D22 -1.01411 -0.00009 -0.00050 0.00166 0.00116 -1.01294 D23 2.14616 -0.00005 -0.00049 0.00431 0.00382 2.14998 D24 0.98237 0.00004 -0.00067 0.00330 0.00263 0.98500 D25 -2.14055 0.00008 -0.00066 0.00594 0.00529 -2.13527 D26 -0.04113 0.00005 0.00015 -0.00027 -0.00012 -0.04125 D27 3.12098 -0.00010 -0.00001 -0.00384 -0.00385 3.11713 D28 3.11995 0.00009 0.00016 0.00249 0.00265 3.12260 D29 -0.00113 -0.00006 0.00000 -0.00108 -0.00108 -0.00221 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.014617 0.001800 NO RMS Displacement 0.003701 0.001200 NO Predicted change in Energy=-3.729642D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.765722 -0.147415 -1.637624 2 1 0 0.840022 -0.211181 -2.174382 3 1 0 2.640882 -0.487465 -2.158193 4 6 0 0.703140 0.839584 0.442691 5 1 0 0.971642 1.850114 0.742314 6 1 0 0.638584 0.262018 1.360655 7 6 0 -0.682202 0.894066 -0.226074 8 1 0 -0.593371 1.361748 -1.202668 9 1 0 -1.315039 1.552036 0.365311 10 6 0 -1.413714 -0.424652 -0.370857 11 1 0 -2.395445 -0.335242 -0.804970 12 6 0 -0.985300 -1.614762 -0.008420 13 1 0 -0.012867 -1.774427 0.413427 14 1 0 -1.596318 -2.488111 -0.136759 15 6 0 1.839188 0.302777 -0.403429 16 1 0 2.798432 0.325218 0.086063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071959 0.000000 3 H 1.073560 1.822002 0.000000 4 C 2.535934 2.823458 3.504355 0.000000 5 H 3.206991 3.573986 4.082105 1.087676 0.000000 6 H 3.229203 3.572251 4.117428 1.086465 1.736468 7 C 3.011560 2.708254 4.084679 1.539281 2.141729 8 H 2.834093 2.339434 3.846169 2.158889 2.543761 9 H 4.048577 3.768722 5.116342 2.141640 2.336642 10 C 3.433711 2.894408 4.431508 2.596386 3.479028 11 H 4.247812 3.515527 5.217181 3.540918 4.301994 12 C 3.517889 3.161208 4.363660 3.012996 4.049518 13 H 3.165022 3.141324 3.913041 2.710457 3.770242 14 H 4.362886 3.907950 5.103200 4.086175 5.117362 15 C 1.315792 2.097322 2.084801 1.514822 2.111780 16 H 2.064211 3.038536 2.392062 2.186779 2.468427 6 7 8 9 10 6 H 0.000000 7 C 2.159090 0.000000 8 H 3.049220 1.086440 0.000000 9 H 2.543914 1.087724 1.736540 0.000000 10 C 2.771566 1.514955 2.134502 2.111629 0.000000 11 H 3.775180 2.186669 2.507072 2.469545 1.077147 12 C 2.834374 2.536427 3.231014 3.205778 1.315773 13 H 2.338533 2.824505 3.575520 3.572579 2.097466 14 H 3.847109 3.504670 4.118675 4.080929 2.084708 15 C 2.134268 2.595859 2.770839 3.478614 3.333404 16 H 2.508689 3.540597 3.773532 4.301593 4.302703 11 12 13 14 15 11 H 0.000000 12 C 2.064019 0.000000 13 H 3.038490 1.071949 0.000000 14 H 2.391643 1.073570 1.821913 0.000000 15 C 4.301212 3.436673 2.900368 4.434284 0.000000 16 H 5.310980 4.253126 3.524071 5.222863 1.077151 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.661461 -0.996598 -0.572644 2 1 0 0.880963 -1.124866 -1.296153 3 1 0 2.473219 -1.697518 -0.620518 4 6 0 0.574890 1.021495 0.512539 5 1 0 1.077085 1.984573 0.454932 6 1 0 0.162847 0.957933 1.515828 7 6 0 -0.573002 1.021596 -0.513001 8 1 0 -0.160715 0.958268 -1.516177 9 1 0 -1.075049 1.984791 -0.455131 10 6 0 -1.630865 -0.049206 -0.341548 11 1 0 -2.436396 0.013281 -1.053911 12 6 0 -1.664287 -0.993561 0.574060 13 1 0 -0.886567 -1.120816 1.300718 14 1 0 -2.476736 -1.693779 0.620685 15 6 0 1.631998 -0.049784 0.340583 16 1 0 2.440176 0.014482 1.049789 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2958009 2.5932154 2.1648812 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7378154778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687715546 A.U. after 14 cycles Convg = 0.9273D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000168 0.000059211 -0.000056881 2 1 0.000001010 -0.000035122 0.000019563 3 1 -0.000004694 -0.000047116 0.000021597 4 6 0.000020984 -0.000082327 0.000030855 5 1 -0.000010355 -0.000007029 -0.000031797 6 1 -0.000040084 -0.000017462 0.000038046 7 6 -0.000052949 -0.000025294 0.000016401 8 1 0.000020437 0.000009932 -0.000040204 9 1 0.000017423 -0.000020856 -0.000015091 10 6 0.000006574 0.000111866 0.000015845 11 1 -0.000011276 0.000003584 0.000010003 12 6 0.000028332 -0.000024788 0.000061432 13 1 0.000029885 0.000025982 -0.000013644 14 1 0.000020686 -0.000001430 -0.000046364 15 6 -0.000018711 0.000078307 -0.000011757 16 1 -0.000007095 -0.000027459 0.000001995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111866 RMS 0.000035525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000177001 RMS 0.000044654 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 Trust test= 8.42D-01 RLast= 2.20D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00247 0.00483 0.01066 0.01726 0.02090 Eigenvalues --- 0.03185 0.03214 0.03263 0.03757 0.04433 Eigenvalues --- 0.04934 0.05291 0.05341 0.09126 0.10027 Eigenvalues --- 0.13037 0.14517 0.15748 0.15967 0.16000 Eigenvalues --- 0.16039 0.16235 0.16439 0.21867 0.21981 Eigenvalues --- 0.22914 0.25362 0.30288 0.32043 0.34905 Eigenvalues --- 0.35171 0.35435 0.35590 0.36325 0.36373 Eigenvalues --- 0.36568 0.36710 0.36792 0.36815 0.44106 Eigenvalues --- 0.62823 0.630141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.63174576D-07. Quartic linear search produced a step of -0.13609. Iteration 1 RMS(Cart)= 0.00168087 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02571 -0.00001 0.00000 -0.00002 -0.00002 2.02569 R2 2.02873 0.00000 0.00000 0.00000 0.00000 2.02874 R3 2.48649 0.00002 -0.00001 0.00005 0.00004 2.48652 R4 2.05541 -0.00002 0.00003 -0.00007 -0.00004 2.05537 R5 2.05312 0.00004 0.00004 0.00003 0.00007 2.05319 R6 2.90882 -0.00005 -0.00017 0.00015 -0.00002 2.90880 R7 2.86260 -0.00002 0.00008 -0.00010 -0.00002 2.86258 R8 2.05307 0.00004 0.00006 0.00002 0.00008 2.05316 R9 2.05550 -0.00003 0.00001 -0.00011 -0.00010 2.05540 R10 2.86285 -0.00014 0.00004 -0.00034 -0.00030 2.86255 R11 2.03551 0.00001 -0.00004 0.00007 0.00004 2.03555 R12 2.48645 0.00003 0.00002 0.00002 0.00004 2.48649 R13 2.02569 0.00002 -0.00002 0.00002 0.00000 2.02569 R14 2.02875 -0.00001 -0.00001 0.00001 0.00000 2.02875 R15 2.03552 -0.00001 0.00000 -0.00002 -0.00002 2.03550 A1 2.02899 0.00000 -0.00007 0.00007 0.00001 2.02899 A2 2.13915 0.00000 0.00004 -0.00001 0.00004 2.13919 A3 2.11494 -0.00001 0.00001 -0.00008 -0.00006 2.11488 A4 1.85023 0.00001 -0.00004 0.00019 0.00015 1.85038 A5 1.88491 0.00000 0.00011 -0.00041 -0.00029 1.88461 A6 1.87336 0.00003 -0.00017 0.00007 -0.00011 1.87326 A7 1.90967 -0.00001 -0.00010 0.00002 -0.00008 1.90959 A8 1.90510 0.00003 0.00004 0.00024 0.00028 1.90538 A9 2.03177 -0.00005 0.00013 -0.00009 0.00005 2.03182 A10 1.90942 0.00006 0.00003 0.00018 0.00021 1.90963 A11 1.88474 0.00003 0.00016 -0.00030 -0.00014 1.88460 A12 2.03229 -0.00018 0.00001 -0.00044 -0.00043 2.03185 A13 1.85032 -0.00002 -0.00013 0.00023 0.00010 1.85041 A14 1.90528 0.00004 -0.00002 0.00019 0.00016 1.90545 A15 1.87296 0.00007 -0.00006 0.00020 0.00014 1.87309 A16 1.98925 0.00007 0.00007 0.00006 0.00013 1.98938 A17 2.21904 -0.00015 -0.00010 -0.00016 -0.00026 2.21878 A18 2.07470 0.00008 0.00004 0.00010 0.00014 2.07484 A19 2.13945 -0.00004 -0.00008 -0.00006 -0.00014 2.13930 A20 2.11480 0.00002 0.00004 -0.00004 0.00000 2.11480 A21 2.02883 0.00002 0.00004 0.00009 0.00013 2.02896 A22 2.21842 0.00000 0.00010 -0.00003 0.00007 2.21849 A23 2.07499 -0.00001 -0.00004 -0.00003 -0.00007 2.07492 A24 1.98958 0.00001 -0.00005 0.00006 0.00001 1.98960 D1 -0.04065 -0.00002 -0.00016 -0.00021 -0.00037 -0.04102 D2 3.12318 -0.00005 -0.00069 -0.00029 -0.00099 3.12219 D3 3.11741 0.00006 0.00070 0.00033 0.00103 3.11845 D4 -0.00194 0.00003 0.00017 0.00025 0.00041 -0.00152 D5 1.25906 0.00000 0.00016 -0.00031 -0.00015 1.25891 D6 -0.74726 -0.00003 0.00022 -0.00051 -0.00029 -0.74756 D7 -2.85428 -0.00003 0.00016 -0.00024 -0.00008 -2.85436 D8 -3.01768 0.00001 0.00013 -0.00030 -0.00017 -3.01785 D9 1.25918 -0.00002 0.00018 -0.00050 -0.00032 1.25887 D10 -0.84784 -0.00002 0.00012 -0.00023 -0.00010 -0.84794 D11 -0.84827 0.00001 0.00021 -0.00002 0.00018 -0.84809 D12 -2.85459 -0.00002 0.00026 -0.00023 0.00004 -2.85455 D13 1.32157 -0.00002 0.00021 0.00005 0.00025 1.32183 D14 -2.13997 -0.00001 0.00061 0.00020 0.00081 -2.13915 D15 0.98031 0.00003 0.00112 0.00028 0.00141 0.98171 D16 2.14525 -0.00004 0.00073 -0.00017 0.00055 2.14581 D17 -1.01766 -0.00001 0.00124 -0.00009 0.00115 -1.01651 D18 -0.02650 -0.00002 0.00072 -0.00034 0.00038 -0.02611 D19 3.09378 0.00001 0.00123 -0.00025 0.00098 3.09476 D20 3.09828 -0.00001 -0.00018 -0.00242 -0.00260 3.09568 D21 -0.02198 -0.00003 -0.00054 -0.00263 -0.00317 -0.02515 D22 -1.01294 -0.00003 -0.00016 -0.00235 -0.00251 -1.01546 D23 2.14998 -0.00005 -0.00052 -0.00256 -0.00308 2.14690 D24 0.98500 0.00001 -0.00036 -0.00189 -0.00225 0.98275 D25 -2.13527 -0.00001 -0.00072 -0.00209 -0.00281 -2.13808 D26 -0.04125 -0.00001 0.00002 0.00024 0.00026 -0.04099 D27 3.11713 0.00006 0.00052 0.00078 0.00130 3.11843 D28 3.12260 -0.00003 -0.00036 0.00003 -0.00033 3.12227 D29 -0.00221 0.00003 0.00015 0.00056 0.00071 -0.00150 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.006997 0.001800 NO RMS Displacement 0.001681 0.001200 NO Predicted change in Energy=-4.119290D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.765483 -0.147885 -1.637204 2 1 0 0.839929 -0.211569 -2.174202 3 1 0 2.640560 -0.489254 -2.157050 4 6 0 0.702702 0.839791 0.442749 5 1 0 0.971345 1.850478 0.741635 6 1 0 0.637706 0.262825 1.361104 7 6 0 -0.682536 0.894469 -0.226190 8 1 0 -0.593638 1.361618 -1.203082 9 1 0 -1.315085 1.552851 0.364945 10 6 0 -1.414003 -0.424200 -0.370004 11 1 0 -2.396751 -0.334923 -0.801890 12 6 0 -0.983987 -1.614356 -0.009545 13 1 0 -0.010377 -1.773626 0.409725 14 1 0 -1.594451 -2.488092 -0.137887 15 6 0 1.838723 0.302367 -0.402996 16 1 0 2.797734 0.323814 0.086975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071948 0.000000 3 H 1.073561 1.821997 0.000000 4 C 2.535984 2.823583 3.504370 0.000000 5 H 3.206709 3.573711 4.082034 1.087654 0.000000 6 H 3.229616 3.572721 4.117580 1.086504 1.736577 7 C 3.011687 2.708499 4.084835 1.539271 2.141486 8 H 2.834169 2.339467 3.846533 2.159065 2.543636 9 H 4.048580 3.768889 5.116423 2.141489 2.336288 10 C 3.433843 2.894918 4.431393 2.595898 3.478476 11 H 4.249344 3.517748 5.218695 3.540577 4.301455 12 C 3.515594 3.159149 4.360616 3.012031 4.048787 13 H 3.160163 3.136833 3.907098 2.709155 3.769360 14 H 4.360468 3.905809 5.099773 4.085200 5.116645 15 C 1.315811 2.097353 2.084782 1.514811 2.111675 16 H 2.064179 3.038512 2.391952 2.186771 2.468801 6 7 8 9 10 6 H 0.000000 7 C 2.159054 0.000000 8 H 3.049362 1.086485 0.000000 9 H 2.543599 1.087670 1.736596 0.000000 10 C 2.770966 1.514798 2.134518 2.111556 0.000000 11 H 3.774092 2.186633 2.508072 2.468845 1.077167 12 C 2.834145 2.536141 3.230066 3.206411 1.315795 13 H 2.339287 2.823989 3.573667 3.573474 2.097401 14 H 3.846692 3.504440 4.117831 4.081679 2.084728 15 C 2.134492 2.595879 2.771016 3.478498 3.333049 16 H 2.508556 3.540622 3.773949 4.301521 4.301987 11 12 13 14 15 11 H 0.000000 12 C 2.064137 0.000000 13 H 3.038528 1.071947 0.000000 14 H 2.391803 1.073570 1.821985 0.000000 15 C 4.301684 3.434577 2.896451 4.432113 0.000000 16 H 5.310997 4.250557 3.519789 5.220026 1.077142 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.661337 -0.995769 -0.573240 2 1 0 0.880841 -1.124172 -1.296712 3 1 0 2.472809 -1.697055 -0.620608 4 6 0 0.574250 1.021751 0.512608 5 1 0 1.076262 1.984876 0.454587 6 1 0 0.162309 0.958319 1.515988 7 6 0 -0.573833 1.021806 -0.512701 8 1 0 -0.161932 0.958520 -1.516086 9 1 0 -1.075898 1.984910 -0.454506 10 6 0 -1.631225 -0.049121 -0.340501 11 1 0 -2.438466 0.014388 -1.050865 12 6 0 -1.661974 -0.995157 0.573493 13 1 0 -0.882210 -1.123418 1.297777 14 1 0 -2.473656 -1.696244 0.620429 15 6 0 1.631545 -0.049278 0.340339 16 1 0 2.439343 0.014479 1.050009 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2948638 2.5951258 2.1655688 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7572685073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687716043 A.U. after 8 cycles Convg = 0.8714D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002786 -0.000021241 0.000002415 2 1 -0.000001696 0.000004243 0.000002943 3 1 0.000001270 -0.000001457 0.000000720 4 6 0.000025963 0.000010687 -0.000009027 5 1 0.000016066 0.000002644 0.000004784 6 1 -0.000018671 -0.000010368 -0.000002133 7 6 -0.000021035 -0.000021641 0.000053042 8 1 0.000022564 -0.000004904 -0.000013358 9 1 -0.000006608 0.000005771 -0.000010313 10 6 -0.000035759 0.000037801 -0.000025105 11 1 0.000005215 -0.000012153 0.000008978 12 6 0.000017724 -0.000022260 -0.000009593 13 1 0.000008863 0.000012904 -0.000001180 14 1 0.000004413 0.000002787 0.000002967 15 6 -0.000019014 0.000015604 -0.000003506 16 1 0.000003492 0.000001582 -0.000001634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053042 RMS 0.000015909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066516 RMS 0.000014978 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 Trust test= 1.21D+00 RLast= 7.54D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00245 0.00437 0.00998 0.01724 0.02075 Eigenvalues --- 0.03186 0.03230 0.03275 0.03763 0.04483 Eigenvalues --- 0.05195 0.05251 0.05474 0.09144 0.10053 Eigenvalues --- 0.13007 0.14619 0.15727 0.15946 0.16006 Eigenvalues --- 0.16038 0.16197 0.16447 0.21374 0.22032 Eigenvalues --- 0.23352 0.24393 0.30277 0.32264 0.34878 Eigenvalues --- 0.35196 0.35446 0.35643 0.36328 0.36397 Eigenvalues --- 0.36619 0.36696 0.36796 0.36820 0.40534 Eigenvalues --- 0.62846 0.630481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.36632188D-07. Quartic linear search produced a step of 0.25853. Iteration 1 RMS(Cart)= 0.00099490 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02569 0.00000 -0.00001 0.00000 -0.00001 2.02568 R2 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R3 2.48652 0.00000 0.00001 0.00000 0.00001 2.48654 R4 2.05537 0.00001 -0.00001 0.00002 0.00001 2.05538 R5 2.05319 0.00000 0.00002 -0.00001 0.00001 2.05320 R6 2.90880 0.00000 -0.00001 0.00013 0.00013 2.90893 R7 2.86258 -0.00001 -0.00001 -0.00003 -0.00003 2.86255 R8 2.05316 0.00001 0.00002 0.00002 0.00004 2.05320 R9 2.05540 0.00000 -0.00003 0.00000 -0.00003 2.05537 R10 2.86255 -0.00001 -0.00008 0.00002 -0.00006 2.86249 R11 2.03555 -0.00001 0.00001 -0.00003 -0.00002 2.03553 R12 2.48649 0.00001 0.00001 0.00002 0.00003 2.48652 R13 2.02569 0.00001 0.00000 0.00000 0.00000 2.02568 R14 2.02875 -0.00001 0.00000 -0.00001 -0.00001 2.02874 R15 2.03550 0.00000 0.00000 0.00001 0.00000 2.03551 A1 2.02899 0.00000 0.00000 0.00003 0.00004 2.02903 A2 2.13919 -0.00001 0.00001 -0.00004 -0.00003 2.13916 A3 2.11488 0.00000 -0.00002 0.00001 -0.00001 2.11487 A4 1.85038 0.00000 0.00004 0.00009 0.00013 1.85051 A5 1.88461 0.00002 -0.00008 0.00017 0.00009 1.88470 A6 1.87326 0.00001 -0.00003 0.00005 0.00002 1.87327 A7 1.90959 -0.00001 -0.00002 -0.00021 -0.00023 1.90937 A8 1.90538 0.00001 0.00007 0.00000 0.00007 1.90545 A9 2.03182 -0.00003 0.00001 -0.00007 -0.00006 2.03176 A10 1.90963 0.00000 0.00005 -0.00027 -0.00021 1.90942 A11 1.88460 0.00002 -0.00004 0.00014 0.00010 1.88470 A12 2.03185 -0.00004 -0.00011 -0.00001 -0.00012 2.03173 A13 1.85041 0.00000 0.00002 0.00008 0.00010 1.85052 A14 1.90545 0.00001 0.00004 -0.00005 -0.00001 1.90544 A15 1.87309 0.00002 0.00004 0.00014 0.00017 1.87327 A16 1.98938 0.00005 0.00003 0.00016 0.00020 1.98958 A17 2.21878 -0.00007 -0.00007 -0.00015 -0.00021 2.21857 A18 2.07484 0.00002 0.00004 -0.00001 0.00002 2.07486 A19 2.13930 -0.00002 -0.00004 -0.00008 -0.00012 2.13918 A20 2.11480 0.00001 0.00000 0.00006 0.00006 2.11486 A21 2.02896 0.00001 0.00003 0.00003 0.00006 2.02902 A22 2.21849 -0.00001 0.00002 -0.00001 0.00001 2.21850 A23 2.07492 0.00000 -0.00002 -0.00002 -0.00004 2.07488 A24 1.98960 0.00001 0.00000 0.00003 0.00003 1.98963 D1 -0.04102 0.00001 -0.00009 0.00019 0.00009 -0.04093 D2 3.12219 0.00000 -0.00026 0.00020 -0.00006 3.12213 D3 3.11845 0.00000 0.00027 -0.00016 0.00011 3.11856 D4 -0.00152 0.00000 0.00011 -0.00015 -0.00004 -0.00157 D5 1.25891 0.00000 -0.00004 0.00051 0.00048 1.25939 D6 -0.74756 0.00000 -0.00008 0.00049 0.00041 -0.74715 D7 -2.85436 -0.00002 -0.00002 0.00021 0.00019 -2.85417 D8 -3.01785 0.00001 -0.00004 0.00060 0.00055 -3.01730 D9 1.25887 0.00000 -0.00008 0.00057 0.00049 1.25935 D10 -0.84794 -0.00001 -0.00003 0.00030 0.00027 -0.84767 D11 -0.84809 0.00000 0.00005 0.00037 0.00042 -0.84767 D12 -2.85455 -0.00001 0.00001 0.00034 0.00035 -2.85420 D13 1.32183 -0.00002 0.00007 0.00007 0.00013 1.32196 D14 -2.13915 -0.00001 0.00021 -0.00057 -0.00036 -2.13952 D15 0.98171 0.00000 0.00036 -0.00058 -0.00022 0.98150 D16 2.14581 -0.00002 0.00014 -0.00070 -0.00055 2.14525 D17 -1.01651 -0.00001 0.00030 -0.00071 -0.00041 -1.01692 D18 -0.02611 0.00000 0.00010 -0.00036 -0.00027 -0.02638 D19 3.09476 0.00001 0.00025 -0.00037 -0.00012 3.09464 D20 3.09568 0.00001 -0.00067 -0.00102 -0.00170 3.09398 D21 -0.02515 0.00000 -0.00082 -0.00107 -0.00189 -0.02705 D22 -1.01546 -0.00002 -0.00065 -0.00144 -0.00209 -1.01754 D23 2.14690 -0.00002 -0.00080 -0.00148 -0.00228 2.14462 D24 0.98275 -0.00001 -0.00058 -0.00130 -0.00188 0.98087 D25 -2.13808 -0.00001 -0.00073 -0.00135 -0.00207 -2.14015 D26 -0.04099 0.00000 0.00007 0.00008 0.00015 -0.04084 D27 3.11843 0.00000 0.00034 -0.00018 0.00016 3.11859 D28 3.12227 -0.00001 -0.00009 0.00003 -0.00006 3.12221 D29 -0.00150 0.00000 0.00018 -0.00023 -0.00004 -0.00155 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004589 0.001800 NO RMS Displacement 0.000995 0.001200 YES Predicted change in Energy=-9.036134D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.765220 -0.148438 -1.636764 2 1 0 0.839647 -0.212236 -2.173707 3 1 0 2.640271 -0.490072 -2.156481 4 6 0 0.702534 0.839965 0.442891 5 1 0 0.971333 1.850634 0.741725 6 1 0 0.637170 0.263003 1.361227 7 6 0 -0.682695 0.894702 -0.226220 8 1 0 -0.593350 1.361329 -1.203343 9 1 0 -1.315188 1.553516 0.364467 10 6 0 -1.414227 -0.423938 -0.369641 11 1 0 -2.397605 -0.334754 -0.800082 12 6 0 -0.983266 -1.614154 -0.010449 13 1 0 -0.008963 -1.773188 0.407296 14 1 0 -1.593564 -2.488063 -0.138351 15 6 0 1.838504 0.302257 -0.402713 16 1 0 2.797534 0.323743 0.087226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071944 0.000000 3 H 1.073561 1.822014 0.000000 4 C 2.535982 2.823563 3.504363 0.000000 5 H 3.206829 3.573865 4.082139 1.087661 0.000000 6 H 3.229509 3.572479 4.117500 1.086508 1.736668 7 C 3.011654 2.708420 4.084802 1.539339 2.141619 8 H 2.833743 2.339058 3.846097 2.158986 2.543804 9 H 4.048516 3.768756 5.116355 2.141613 2.336404 10 C 3.433713 2.894723 4.431266 2.595830 3.478463 11 H 4.250161 3.518758 5.219592 3.540595 4.301492 12 C 3.513886 3.157225 4.358788 3.011667 4.048577 13 H 3.156854 3.133415 3.903560 2.708518 3.768940 14 H 4.358958 3.904174 5.098055 4.084810 5.116397 15 C 1.315818 2.097340 2.084783 1.514795 2.111680 16 H 2.064163 3.038488 2.391913 2.186780 2.468760 6 7 8 9 10 6 H 0.000000 7 C 2.158953 0.000000 8 H 3.049183 1.086505 0.000000 9 H 2.543749 1.087656 1.736667 0.000000 10 C 2.770564 1.514767 2.134497 2.111646 0.000000 11 H 3.773386 2.186732 2.508915 2.468475 1.077157 12 C 2.833907 2.535992 3.229323 3.207003 1.315812 13 H 2.339562 2.823632 3.572235 3.574216 2.097349 14 H 3.846202 3.504354 4.117336 4.082239 2.084770 15 C 2.134533 2.595879 2.770660 3.478504 3.332973 16 H 2.508772 3.540655 3.773625 4.301591 4.301939 11 12 13 14 15 11 H 0.000000 12 C 2.064156 0.000000 13 H 3.038498 1.071946 0.000000 14 H 2.391884 1.073564 1.822014 0.000000 15 C 4.302129 3.433495 2.894257 4.431124 0.000000 16 H 5.311347 4.249639 3.517953 5.219087 1.077144 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.660865 -0.995658 0.573401 2 1 0 -0.880105 -1.124148 1.296566 3 1 0 -2.472313 -1.696962 0.620923 4 6 0 -0.574132 1.021975 -0.512589 5 1 0 -1.076109 1.985126 -0.454579 6 1 0 -0.162174 0.958375 -1.515956 7 6 0 0.574208 1.021967 0.512535 8 1 0 0.162303 0.958270 1.515914 9 1 0 1.076151 1.985132 0.454572 10 6 0 1.631489 -0.048950 0.339871 11 1 0 2.439852 0.015238 1.048883 12 6 0 1.660688 -0.995955 -0.573195 13 1 0 0.879670 -1.124829 -1.296016 14 1 0 2.472216 -1.697167 -0.620768 15 6 0 -1.631398 -0.049015 -0.340041 16 1 0 -2.439437 0.014782 -1.049437 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2942574 2.5963495 2.1659126 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7677888338 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687716147 A.U. after 14 cycles Convg = 0.8469D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001748 -0.000011800 0.000007944 2 1 -0.000000328 0.000002849 -0.000002481 3 1 -0.000000068 0.000000692 -0.000000938 4 6 -0.000020813 0.000006584 -0.000007880 5 1 0.000006856 -0.000005451 0.000004866 6 1 0.000004629 -0.000001986 0.000002381 7 6 0.000029559 0.000004408 0.000018687 8 1 -0.000003301 0.000004253 -0.000004628 9 1 -0.000004026 0.000002235 -0.000007357 10 6 -0.000022509 -0.000003660 -0.000005701 11 1 0.000004662 -0.000001216 0.000003977 12 6 0.000004563 -0.000008887 -0.000004860 13 1 -0.000000592 0.000002484 0.000000324 14 1 0.000000675 0.000000682 0.000001118 15 6 -0.000002683 0.000001759 -0.000005538 16 1 0.000001630 0.000007052 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029559 RMS 0.000008006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016088 RMS 0.000003882 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 Trust test= 1.15D+00 RLast= 5.14D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00269 0.00328 0.00942 0.01723 0.02052 Eigenvalues --- 0.03187 0.03238 0.03278 0.03755 0.04434 Eigenvalues --- 0.05187 0.05345 0.05415 0.09465 0.10047 Eigenvalues --- 0.13051 0.14707 0.15700 0.15969 0.16011 Eigenvalues --- 0.16034 0.16210 0.16452 0.21135 0.21969 Eigenvalues --- 0.23309 0.24870 0.30103 0.32411 0.35066 Eigenvalues --- 0.35266 0.35457 0.35739 0.36331 0.36508 Eigenvalues --- 0.36658 0.36712 0.36793 0.36820 0.41958 Eigenvalues --- 0.62860 0.629341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.80538715D-08. Quartic linear search produced a step of 0.18027. Iteration 1 RMS(Cart)= 0.00056520 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02568 0.00000 0.00000 0.00000 0.00000 2.02568 R2 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R3 2.48654 0.00000 0.00000 0.00000 0.00000 2.48654 R4 2.05538 0.00000 0.00000 -0.00001 -0.00001 2.05537 R5 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 R6 2.90893 -0.00001 0.00002 -0.00005 -0.00003 2.90890 R7 2.86255 0.00000 -0.00001 -0.00001 -0.00002 2.86253 R8 2.05320 0.00001 0.00001 0.00002 0.00003 2.05322 R9 2.05537 0.00000 0.00000 0.00000 -0.00001 2.05537 R10 2.86249 0.00002 -0.00001 0.00003 0.00002 2.86252 R11 2.03553 -0.00001 0.00000 -0.00001 -0.00001 2.03552 R12 2.48652 0.00001 0.00001 0.00001 0.00001 2.48654 R13 2.02568 0.00000 0.00000 0.00000 0.00000 2.02569 R14 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R15 2.03551 0.00000 0.00000 0.00000 0.00001 2.03551 A1 2.02903 0.00000 0.00001 0.00001 0.00001 2.02904 A2 2.13916 0.00000 0.00000 0.00000 -0.00001 2.13915 A3 2.11487 0.00000 0.00000 0.00000 -0.00001 2.11486 A4 1.85051 0.00000 0.00002 -0.00005 -0.00003 1.85048 A5 1.88470 0.00000 0.00002 0.00001 0.00002 1.88473 A6 1.87327 0.00000 0.00000 -0.00004 -0.00004 1.87323 A7 1.90937 0.00001 -0.00004 0.00009 0.00005 1.90941 A8 1.90545 -0.00001 0.00001 -0.00003 -0.00002 1.90543 A9 2.03176 0.00000 -0.00001 0.00002 0.00001 2.03178 A10 1.90942 0.00000 -0.00004 0.00004 0.00000 1.90942 A11 1.88470 0.00000 0.00002 0.00000 0.00002 1.88472 A12 2.03173 0.00000 -0.00002 0.00005 0.00003 2.03176 A13 1.85052 0.00000 0.00002 -0.00006 -0.00004 1.85048 A14 1.90544 0.00000 0.00000 -0.00001 -0.00001 1.90542 A15 1.87327 0.00000 0.00003 -0.00003 0.00000 1.87326 A16 1.98958 0.00000 0.00004 0.00000 0.00003 1.98961 A17 2.21857 -0.00001 -0.00004 -0.00001 -0.00005 2.21852 A18 2.07486 0.00000 0.00000 0.00002 0.00002 2.07488 A19 2.13918 0.00000 -0.00002 -0.00002 -0.00004 2.13915 A20 2.11486 0.00000 0.00001 0.00001 0.00002 2.11487 A21 2.02902 0.00000 0.00001 0.00001 0.00002 2.02904 A22 2.21850 0.00001 0.00000 0.00003 0.00004 2.21854 A23 2.07488 0.00000 -0.00001 0.00001 0.00000 2.07488 A24 1.98963 -0.00001 0.00001 -0.00004 -0.00003 1.98959 D1 -0.04093 0.00000 0.00002 0.00009 0.00011 -0.04082 D2 3.12213 0.00000 -0.00001 0.00004 0.00003 3.12216 D3 3.11856 0.00000 0.00002 0.00005 0.00007 3.11862 D4 -0.00157 0.00000 -0.00001 0.00000 -0.00001 -0.00158 D5 1.25939 0.00000 0.00009 0.00004 0.00013 1.25952 D6 -0.74715 0.00000 0.00007 0.00009 0.00016 -0.74698 D7 -2.85417 0.00000 0.00003 0.00010 0.00013 -2.85404 D8 -3.01730 0.00000 0.00010 0.00003 0.00013 -3.01717 D9 1.25935 0.00000 0.00009 0.00008 0.00016 1.25952 D10 -0.84767 0.00000 0.00005 0.00008 0.00013 -0.84754 D11 -0.84767 0.00000 0.00008 0.00008 0.00015 -0.84752 D12 -2.85420 0.00000 0.00006 0.00012 0.00019 -2.85402 D13 1.32196 0.00000 0.00002 0.00013 0.00016 1.32211 D14 -2.13952 -0.00001 -0.00007 -0.00101 -0.00107 -2.14059 D15 0.98150 -0.00001 -0.00004 -0.00096 -0.00100 0.98050 D16 2.14525 0.00000 -0.00010 -0.00091 -0.00101 2.14425 D17 -1.01692 0.00000 -0.00007 -0.00086 -0.00093 -1.01785 D18 -0.02638 0.00000 -0.00005 -0.00102 -0.00106 -0.02744 D19 3.09464 0.00000 -0.00002 -0.00097 -0.00099 3.09364 D20 3.09398 0.00000 -0.00031 -0.00006 -0.00036 3.09362 D21 -0.02705 0.00000 -0.00034 -0.00010 -0.00044 -0.02749 D22 -1.01754 0.00000 -0.00038 0.00003 -0.00035 -1.01789 D23 2.14462 0.00000 -0.00041 -0.00002 -0.00043 2.14419 D24 0.98087 -0.00001 -0.00034 -0.00007 -0.00041 0.98047 D25 -2.14015 -0.00001 -0.00037 -0.00011 -0.00048 -2.14064 D26 -0.04084 0.00000 0.00003 0.00002 0.00005 -0.04079 D27 3.11859 0.00000 0.00003 0.00003 0.00006 3.11864 D28 3.12221 0.00000 -0.00001 -0.00002 -0.00003 3.12218 D29 -0.00155 0.00000 -0.00001 -0.00002 -0.00003 -0.00157 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002600 0.001800 NO RMS Displacement 0.000565 0.001200 YES Predicted change in Energy=-1.652256D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.765113 -0.148975 -1.636474 2 1 0 0.839411 -0.213612 -2.173096 3 1 0 2.640207 -0.490410 -2.156251 4 6 0 0.702519 0.840005 0.442970 5 1 0 0.971309 1.850615 0.741992 6 1 0 0.637225 0.262879 1.361220 7 6 0 -0.682699 0.894817 -0.226120 8 1 0 -0.593350 1.361509 -1.203228 9 1 0 -1.315177 1.553633 0.364577 10 6 0 -1.414304 -0.423785 -0.369632 11 1 0 -2.397816 -0.334516 -0.799732 12 6 0 -0.983155 -1.614085 -0.010920 13 1 0 -0.008691 -1.773147 0.406439 14 1 0 -1.593437 -2.487999 -0.138851 15 6 0 1.838515 0.302518 -0.402722 16 1 0 2.797686 0.324860 0.086910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071944 0.000000 3 H 1.073562 1.822023 0.000000 4 C 2.535996 2.823588 3.504367 0.000000 5 H 3.207114 3.574376 4.082331 1.087655 0.000000 6 H 3.229230 3.572018 4.117279 1.086518 1.736652 7 C 3.011708 2.708533 4.084846 1.539323 2.141619 8 H 2.834010 2.339755 3.846265 2.158984 2.543868 9 H 4.048613 3.768977 5.116420 2.141613 2.336378 10 C 3.433526 2.894113 4.431197 2.595848 3.478470 11 H 4.250240 3.518577 5.219782 3.540605 4.301478 12 C 3.513111 3.155643 4.358193 3.011656 4.048574 13 H 3.155599 3.131362 3.902493 2.708453 3.768905 14 H 4.358183 3.902530 5.097451 4.084794 5.116383 15 C 1.315818 2.097337 2.084780 1.514786 2.111639 16 H 2.064165 3.038489 2.391911 2.186750 2.468342 6 7 8 9 10 6 H 0.000000 7 C 2.158980 0.000000 8 H 3.049212 1.086520 0.000000 9 H 2.543859 1.087653 1.736651 0.000000 10 C 2.770582 1.514779 2.134508 2.111651 0.000000 11 H 3.773336 2.186759 2.509065 2.468365 1.077149 12 C 2.833972 2.535977 3.229196 3.207129 1.315818 13 H 2.339704 2.823553 3.571964 3.574370 2.097334 14 H 3.846218 3.504355 4.117254 4.082359 2.084784 15 C 2.134517 2.595868 2.770604 3.478479 3.333083 16 H 2.509043 3.540610 3.773357 4.301468 4.302297 11 12 13 14 15 11 H 0.000000 12 C 2.064167 0.000000 13 H 3.038491 1.071947 0.000000 14 H 2.391919 1.073562 1.822025 0.000000 15 C 4.302317 3.433468 2.894010 4.431129 0.000000 16 H 5.311699 4.250157 3.518449 5.219684 1.077147 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.660438 -0.996037 0.573190 2 1 0 -0.879109 -1.125130 1.295634 3 1 0 -2.471985 -1.697214 0.620924 4 6 0 -0.574222 1.022072 -0.512463 5 1 0 -1.076135 1.985251 -0.454473 6 1 0 -0.162476 0.958355 -1.515921 7 6 0 0.574275 1.022069 0.512461 8 1 0 0.162532 0.958355 1.515921 9 1 0 1.076188 1.985246 0.454466 10 6 0 1.631573 -0.048822 0.339641 11 1 0 2.440227 0.015576 1.048289 12 6 0 1.660374 -0.996088 -0.573177 13 1 0 0.879010 -1.125147 -1.295592 14 1 0 2.471880 -1.697310 -0.620931 15 6 0 -1.631556 -0.048795 -0.339649 16 1 0 -2.440175 0.015623 -1.048331 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2940219 2.5968333 2.1658771 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7702859284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.687716165 A.U. after 7 cycles Convg = 0.6735D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001539 -0.000004447 0.000002443 2 1 0.000000281 0.000003055 -0.000001212 3 1 -0.000000170 0.000000855 -0.000000815 4 6 -0.000009086 0.000007254 -0.000001853 5 1 0.000001948 -0.000001130 0.000003130 6 1 -0.000000254 -0.000001551 -0.000001876 7 6 0.000010687 0.000007183 0.000005436 8 1 0.000001566 -0.000001996 0.000000745 9 1 -0.000004139 0.000000865 -0.000002433 10 6 -0.000006701 -0.000009272 -0.000001305 11 1 0.000000541 0.000000919 0.000002967 12 6 0.000000858 -0.000001501 -0.000003247 13 1 -0.000002920 -0.000000273 0.000001415 14 1 -0.000000579 -0.000000175 0.000001183 15 6 0.000005598 -0.000002578 -0.000003410 16 1 0.000000832 0.000002790 -0.000001167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010687 RMS 0.000003691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013120 RMS 0.000003073 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 Trust test= 1.10D+00 RLast= 2.73D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00232 0.00264 0.01094 0.01735 0.02133 Eigenvalues --- 0.03184 0.03246 0.03286 0.03761 0.04597 Eigenvalues --- 0.05157 0.05333 0.05406 0.09239 0.10071 Eigenvalues --- 0.13120 0.14955 0.15708 0.15964 0.16015 Eigenvalues --- 0.16034 0.16266 0.16542 0.21438 0.21949 Eigenvalues --- 0.23437 0.25067 0.29863 0.32236 0.34850 Eigenvalues --- 0.35251 0.35455 0.35734 0.36338 0.36522 Eigenvalues --- 0.36660 0.36705 0.36796 0.36815 0.42466 Eigenvalues --- 0.62858 0.629961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.10641. Iteration 1 RMS(Cart)= 0.00013930 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02568 0.00000 0.00000 0.00000 0.00000 2.02568 R2 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R3 2.48654 0.00000 0.00000 0.00000 0.00000 2.48654 R4 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R5 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R6 2.90890 0.00000 0.00000 0.00000 0.00000 2.90890 R7 2.86253 0.00001 0.00000 0.00003 0.00003 2.86256 R8 2.05322 0.00000 0.00000 0.00000 0.00000 2.05323 R9 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R10 2.86252 0.00001 0.00000 0.00003 0.00004 2.86255 R11 2.03552 0.00000 0.00000 -0.00001 -0.00001 2.03551 R12 2.48654 0.00000 0.00000 0.00000 0.00001 2.48654 R13 2.02569 0.00000 0.00000 0.00000 0.00000 2.02568 R14 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R15 2.03551 0.00000 0.00000 0.00000 0.00000 2.03551 A1 2.02904 0.00000 0.00000 0.00000 0.00000 2.02904 A2 2.13915 0.00000 0.00000 0.00000 -0.00001 2.13915 A3 2.11486 0.00000 0.00000 0.00001 0.00001 2.11487 A4 1.85048 0.00000 0.00000 0.00001 0.00000 1.85048 A5 1.88473 0.00000 0.00000 0.00003 0.00003 1.88476 A6 1.87323 0.00000 0.00000 0.00000 0.00000 1.87323 A7 1.90941 0.00000 0.00000 -0.00002 -0.00002 1.90939 A8 1.90543 0.00000 0.00000 0.00000 -0.00001 1.90542 A9 2.03178 0.00000 0.00000 -0.00001 -0.00001 2.03177 A10 1.90942 0.00000 0.00000 -0.00003 -0.00003 1.90939 A11 1.88472 0.00000 0.00000 0.00005 0.00005 1.88477 A12 2.03176 0.00001 0.00000 0.00000 0.00000 2.03176 A13 1.85048 0.00000 0.00000 0.00001 0.00001 1.85048 A14 1.90542 0.00000 0.00000 -0.00001 -0.00001 1.90542 A15 1.87326 -0.00001 0.00000 -0.00002 -0.00002 1.87325 A16 1.98961 0.00000 0.00000 0.00000 0.00000 1.98961 A17 2.21852 0.00001 -0.00001 0.00000 0.00000 2.21851 A18 2.07488 0.00000 0.00000 0.00000 0.00000 2.07488 A19 2.13915 0.00000 0.00000 0.00000 -0.00001 2.13914 A20 2.11487 0.00000 0.00000 0.00001 0.00001 2.11488 A21 2.02904 0.00000 0.00000 -0.00001 0.00000 2.02904 A22 2.21854 0.00000 0.00000 0.00000 0.00001 2.21855 A23 2.07488 0.00000 0.00000 -0.00001 -0.00001 2.07487 A24 1.98959 0.00000 0.00000 0.00000 0.00000 1.98959 D1 -0.04082 0.00000 0.00001 0.00009 0.00010 -0.04072 D2 3.12216 0.00000 0.00000 0.00009 0.00010 3.12226 D3 3.11862 0.00000 0.00001 0.00000 0.00001 3.11863 D4 -0.00158 0.00000 0.00000 0.00001 0.00000 -0.00157 D5 1.25952 0.00000 0.00001 0.00024 0.00026 1.25977 D6 -0.74698 0.00000 0.00002 0.00022 0.00024 -0.74674 D7 -2.85404 0.00000 0.00001 0.00021 0.00022 -2.85382 D8 -3.01717 0.00000 0.00001 0.00025 0.00027 -3.01690 D9 1.25952 0.00000 0.00002 0.00023 0.00025 1.25977 D10 -0.84754 0.00000 0.00001 0.00022 0.00023 -0.84730 D11 -0.84752 0.00000 0.00002 0.00022 0.00023 -0.84728 D12 -2.85402 0.00000 0.00002 0.00020 0.00022 -2.85380 D13 1.32211 0.00000 0.00002 0.00018 0.00020 1.32231 D14 -2.14059 0.00000 -0.00011 -0.00017 -0.00028 -2.14087 D15 0.98050 0.00000 -0.00011 -0.00017 -0.00028 0.98022 D16 2.14425 0.00000 -0.00011 -0.00017 -0.00028 2.14397 D17 -1.01785 0.00000 -0.00010 -0.00018 -0.00028 -1.01813 D18 -0.02744 0.00000 -0.00011 -0.00013 -0.00024 -0.02769 D19 3.09364 0.00000 -0.00011 -0.00013 -0.00024 3.09341 D20 3.09362 0.00000 -0.00004 -0.00018 -0.00022 3.09340 D21 -0.02749 0.00000 -0.00005 -0.00015 -0.00020 -0.02769 D22 -1.01789 0.00000 -0.00004 -0.00023 -0.00026 -1.01816 D23 2.14419 0.00000 -0.00005 -0.00020 -0.00025 2.14394 D24 0.98047 0.00000 -0.00004 -0.00023 -0.00027 0.98020 D25 -2.14064 0.00000 -0.00005 -0.00020 -0.00025 -2.14089 D26 -0.04079 0.00000 0.00001 0.00004 0.00004 -0.04075 D27 3.11864 0.00000 0.00001 -0.00002 -0.00001 3.11863 D28 3.12218 0.00000 0.00000 0.00006 0.00006 3.12224 D29 -0.00157 0.00000 0.00000 0.00001 0.00001 -0.00156 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000521 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-3.065061D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0719 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0736 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3158 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0877 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0865 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5393 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5148 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0865 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0877 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5148 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0771 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3158 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0719 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0736 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0771 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2554 -DE/DX = 0.0 ! ! A2 A(2,1,15) 122.5645 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.1728 -DE/DX = 0.0 ! ! A4 A(5,4,6) 106.0245 -DE/DX = 0.0 ! ! A5 A(5,4,7) 107.987 -DE/DX = 0.0 ! ! A6 A(5,4,15) 107.3285 -DE/DX = 0.0 ! ! A7 A(6,4,7) 109.4014 -DE/DX = 0.0 ! ! A8 A(6,4,15) 109.1731 -DE/DX = 0.0 ! ! A9 A(7,4,15) 116.4122 -DE/DX = 0.0 ! ! A10 A(4,7,8) 109.4016 -DE/DX = 0.0 ! ! A11 A(4,7,9) 107.9867 -DE/DX = 0.0 ! ! A12 A(4,7,10) 116.4112 -DE/DX = 0.0 ! ! A13 A(8,7,9) 106.0245 -DE/DX = 0.0 ! ! A14 A(8,7,10) 109.1728 -DE/DX = 0.0 ! ! A15 A(9,7,10) 107.33 -DE/DX = 0.0 ! ! A16 A(7,10,11) 113.9964 -DE/DX = 0.0 ! ! A17 A(7,10,12) 127.1117 -DE/DX = 0.0 ! ! A18 A(11,10,12) 118.8819 -DE/DX = 0.0 ! ! A19 A(10,12,13) 122.564 -DE/DX = 0.0 ! ! A20 A(10,12,14) 121.1732 -DE/DX = 0.0 ! ! A21 A(13,12,14) 116.2554 -DE/DX = 0.0 ! ! A22 A(1,15,4) 127.1129 -DE/DX = 0.0 ! ! A23 A(1,15,16) 118.8818 -DE/DX = 0.0 ! ! A24 A(4,15,16) 113.9953 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) -2.339 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) 178.8868 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) 178.6839 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) -0.0903 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) 72.1649 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) -42.7991 -DE/DX = 0.0 ! ! D7 D(5,4,7,10) -163.5243 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) -172.871 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) 72.165 -DE/DX = 0.0 ! ! D10 D(6,4,7,10) -48.5602 -DE/DX = 0.0 ! ! D11 D(15,4,7,8) -48.5592 -DE/DX = 0.0 ! ! D12 D(15,4,7,9) -163.5232 -DE/DX = 0.0 ! ! D13 D(15,4,7,10) 75.7516 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) -122.6468 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) 56.1783 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) 122.8562 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) -58.3186 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -1.5724 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) 177.2528 -DE/DX = 0.0 ! ! D20 D(4,7,10,11) 177.2511 -DE/DX = 0.0 ! ! D21 D(4,7,10,12) -1.5748 -DE/DX = 0.0 ! ! D22 D(8,7,10,11) -58.321 -DE/DX = 0.0 ! ! D23 D(8,7,10,12) 122.853 -DE/DX = 0.0 ! ! D24 D(9,7,10,11) 56.1766 -DE/DX = 0.0 ! ! D25 D(9,7,10,12) -122.6494 -DE/DX = 0.0 ! ! D26 D(7,10,12,13) -2.3372 -DE/DX = 0.0 ! ! D27 D(7,10,12,14) 178.6851 -DE/DX = 0.0 ! ! D28 D(11,10,12,13) 178.8878 -DE/DX = 0.0 ! ! D29 D(11,10,12,14) -0.09 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.765113 -0.148975 -1.636474 2 1 0 0.839411 -0.213612 -2.173096 3 1 0 2.640207 -0.490410 -2.156251 4 6 0 0.702519 0.840005 0.442970 5 1 0 0.971309 1.850615 0.741992 6 1 0 0.637225 0.262879 1.361220 7 6 0 -0.682699 0.894817 -0.226120 8 1 0 -0.593350 1.361509 -1.203228 9 1 0 -1.315177 1.553633 0.364577 10 6 0 -1.414304 -0.423785 -0.369632 11 1 0 -2.397816 -0.334516 -0.799732 12 6 0 -0.983155 -1.614085 -0.010920 13 1 0 -0.008691 -1.773147 0.406439 14 1 0 -1.593437 -2.487999 -0.138851 15 6 0 1.838515 0.302518 -0.402722 16 1 0 2.797686 0.324860 0.086910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071944 0.000000 3 H 1.073562 1.822023 0.000000 4 C 2.535996 2.823588 3.504367 0.000000 5 H 3.207114 3.574376 4.082331 1.087655 0.000000 6 H 3.229230 3.572018 4.117279 1.086518 1.736652 7 C 3.011708 2.708533 4.084846 1.539323 2.141619 8 H 2.834010 2.339755 3.846265 2.158984 2.543868 9 H 4.048613 3.768977 5.116420 2.141613 2.336378 10 C 3.433526 2.894113 4.431197 2.595848 3.478470 11 H 4.250240 3.518577 5.219782 3.540605 4.301478 12 C 3.513111 3.155643 4.358193 3.011656 4.048574 13 H 3.155599 3.131362 3.902493 2.708453 3.768905 14 H 4.358183 3.902530 5.097451 4.084794 5.116383 15 C 1.315818 2.097337 2.084780 1.514786 2.111639 16 H 2.064165 3.038489 2.391911 2.186750 2.468342 6 7 8 9 10 6 H 0.000000 7 C 2.158980 0.000000 8 H 3.049212 1.086520 0.000000 9 H 2.543859 1.087653 1.736651 0.000000 10 C 2.770582 1.514779 2.134508 2.111651 0.000000 11 H 3.773336 2.186759 2.509065 2.468365 1.077149 12 C 2.833972 2.535977 3.229196 3.207129 1.315818 13 H 2.339704 2.823553 3.571964 3.574370 2.097334 14 H 3.846218 3.504355 4.117254 4.082359 2.084784 15 C 2.134517 2.595868 2.770604 3.478479 3.333083 16 H 2.509043 3.540610 3.773357 4.301468 4.302297 11 12 13 14 15 11 H 0.000000 12 C 2.064167 0.000000 13 H 3.038491 1.071947 0.000000 14 H 2.391919 1.073562 1.822025 0.000000 15 C 4.302317 3.433468 2.894010 4.431129 0.000000 16 H 5.311699 4.250157 3.518449 5.219684 1.077147 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.660438 -0.996037 0.573190 2 1 0 -0.879109 -1.125130 1.295634 3 1 0 -2.471985 -1.697214 0.620924 4 6 0 -0.574222 1.022072 -0.512463 5 1 0 -1.076135 1.985251 -0.454473 6 1 0 -0.162476 0.958355 -1.515921 7 6 0 0.574275 1.022069 0.512461 8 1 0 0.162532 0.958355 1.515921 9 1 0 1.076188 1.985246 0.454466 10 6 0 1.631573 -0.048822 0.339641 11 1 0 2.440227 0.015576 1.048289 12 6 0 1.660374 -0.996088 -0.573177 13 1 0 0.879010 -1.125147 -1.295592 14 1 0 2.471880 -1.697310 -0.620931 15 6 0 -1.631556 -0.048795 -0.339649 16 1 0 -2.440175 0.015623 -1.048331 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2940219 2.5968333 2.1658771 ********************************************************************** 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 -- -11.17059 -11.17047 -11.16870 -11.16845 -11.15249 Alpha occ. eigenvalues -- -11.15247 -1.09940 -1.04288 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65808 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58971 -0.54559 -0.53765 -0.49748 -0.47442 Alpha occ. eigenvalues -- -0.45867 -0.36993 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19972 0.26775 0.29715 0.31370 Alpha virt. eigenvalues -- 0.32283 0.34370 0.36162 0.36919 0.38836 Alpha virt. eigenvalues -- 0.39061 0.39236 0.40767 0.51505 0.52365 Alpha virt. eigenvalues -- 0.58872 0.64708 0.85311 0.90944 0.91950 Alpha virt. eigenvalues -- 0.94940 0.99227 1.03981 1.05956 1.07816 Alpha virt. eigenvalues -- 1.09172 1.09406 1.11296 1.11754 1.15049 Alpha virt. eigenvalues -- 1.19446 1.21599 1.33703 1.33740 1.36437 Alpha virt. eigenvalues -- 1.37470 1.38145 1.40896 1.42921 1.43968 Alpha virt. eigenvalues -- 1.44880 1.48465 1.51470 1.63185 1.65934 Alpha virt. eigenvalues -- 1.70904 1.78139 1.99487 2.04428 2.26753 Alpha virt. eigenvalues -- 2.65527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202855 0.396640 0.397006 -0.069817 0.001055 0.000876 2 H 0.396640 0.455052 -0.021468 -0.002900 0.000025 0.000042 3 H 0.397006 -0.021468 0.468725 0.002538 -0.000058 -0.000053 4 C -0.069817 -0.002900 0.002538 5.429627 0.390266 0.382913 5 H 0.001055 0.000025 -0.000058 0.390266 0.506700 -0.028477 6 H 0.000876 0.000042 -0.000053 0.382913 -0.028477 0.509667 7 C -0.003160 -0.001318 0.000014 0.257396 -0.041965 -0.042171 8 H 0.002150 0.000036 -0.000044 -0.042170 -0.001064 0.003378 9 H -0.000034 0.000093 0.000000 -0.041966 -0.003291 -0.001065 10 C -0.001534 0.001306 0.000007 -0.072134 0.003273 -0.002276 11 H 0.000024 0.000027 0.000000 0.002273 -0.000028 0.000023 12 C -0.002603 0.001270 0.000034 -0.003162 -0.000034 0.002150 13 H 0.001270 0.000022 0.000010 -0.001318 0.000093 0.000036 14 H 0.000034 0.000010 0.000000 0.000014 0.000000 -0.000044 15 C 0.548279 -0.049625 -0.052362 0.268251 -0.050672 -0.048609 16 H -0.044976 0.002265 -0.002728 -0.042425 -0.000821 -0.000361 7 8 9 10 11 12 1 C -0.003160 0.002150 -0.000034 -0.001534 0.000024 -0.002603 2 H -0.001318 0.000036 0.000093 0.001306 0.000027 0.001270 3 H 0.000014 -0.000044 0.000000 0.000007 0.000000 0.000034 4 C 0.257396 -0.042170 -0.041966 -0.072134 0.002273 -0.003162 5 H -0.041965 -0.001064 -0.003291 0.003273 -0.000028 -0.000034 6 H -0.042171 0.003378 -0.001065 -0.002276 0.000023 0.002150 7 C 5.429624 0.382912 0.390266 0.268251 -0.042423 -0.069821 8 H 0.382912 0.509667 -0.028477 -0.048610 -0.000361 0.000876 9 H 0.390266 -0.028477 0.506699 -0.050670 -0.000821 0.001055 10 C 0.268251 -0.048610 -0.050670 5.255909 0.403813 0.548278 11 H -0.042423 -0.000361 -0.000821 0.403813 0.465891 -0.044975 12 C -0.069821 0.000876 0.001055 0.548278 -0.044975 5.202860 13 H -0.002900 0.000042 0.000025 -0.049626 0.002265 0.396641 14 H 0.002538 -0.000053 -0.000058 -0.052361 -0.002728 0.397006 15 C -0.072131 -0.002276 0.003273 0.003949 -0.000068 -0.001535 16 H 0.002273 0.000023 -0.000028 -0.000068 0.000000 0.000024 13 14 15 16 1 C 0.001270 0.000034 0.548279 -0.044976 2 H 0.000022 0.000010 -0.049625 0.002265 3 H 0.000010 0.000000 -0.052362 -0.002728 4 C -0.001318 0.000014 0.268251 -0.042425 5 H 0.000093 0.000000 -0.050672 -0.000821 6 H 0.000036 -0.000044 -0.048609 -0.000361 7 C -0.002900 0.002538 -0.072131 0.002273 8 H 0.000042 -0.000053 -0.002276 0.000023 9 H 0.000025 -0.000058 0.003273 -0.000028 10 C -0.049626 -0.052361 0.003949 -0.000068 11 H 0.002265 -0.002728 -0.000068 0.000000 12 C 0.396641 0.397006 -0.001535 0.000024 13 H 0.455052 -0.021467 0.001306 0.000027 14 H -0.021467 0.468723 0.000007 0.000000 15 C 0.001306 0.000007 5.255903 0.403813 16 H 0.000027 0.000000 0.403813 0.465894 Mulliken atomic charges: 1 1 C -0.428066 2 H 0.218522 3 H 0.208378 4 C -0.457387 5 H 0.224998 6 H 0.223971 7 C -0.457387 8 H 0.223971 9 H 0.224998 10 C -0.207508 11 H 0.217089 12 C -0.428064 13 H 0.218523 14 H 0.208378 15 C -0.207505 16 H 0.217088 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001166 2 H 0.000000 3 H 0.000000 4 C -0.008418 5 H 0.000000 6 H 0.000000 7 C -0.008417 8 H 0.000000 9 H 0.000000 10 C 0.009581 11 H 0.000000 12 C -0.001162 13 H 0.000000 14 H 0.000000 15 C 0.009583 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 654.9399 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4556 Z= 0.0000 Tot= 0.4556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6959 YY= -38.4495 ZZ= -38.4978 XY= 0.0001 XZ= 2.1562 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1482 YY= 0.0983 ZZ= 0.0499 XY= 0.0001 XZ= 2.1562 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.3601 ZZZ= 0.0001 XYY= 0.0002 XXY= -5.0000 XXZ= 0.0002 XZZ= -0.0002 YZZ= -0.5493 YYZ= -0.0001 XYZ= 3.3099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6329 YYYY= -243.2366 ZZZZ= -130.5612 XXXY= 0.0010 XXXZ= 19.6768 YYYX= -0.0006 YYYZ= 0.0003 ZZZX= 5.0574 ZZZY= -0.0002 XXYY= -117.4432 XXZZ= -111.0321 YYZZ= -63.4260 XXYZ= -0.0004 YYXZ= -4.3251 ZZXY= 0.0002 N-N= 2.237702859284D+02 E-N=-9.857985221784D+02 KE= 2.312701703988D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|24-Mar-2011|0||# opt hf/3-21g geom=connectivity||react gauche_optimisationgauche1||0,1|C,1.76511280 42,-0.1489750025,-1.6364737483|H,0.8394113397,-0.2136115998,-2.1730960 633|H,2.6402069071,-0.4904104041,-2.1562509041|C,0.702518793,0.8400053 104,0.4429698535|H,0.9713092035,1.8506149845,0.7419916942|H,0.63722468 92,0.2628792685,1.3612200949|C,-0.6826992839,0.89481745,-0.226119872|H ,-0.5933502914,1.3615091536,-1.2032280173|H,-1.3151774224,1.5536328208 ,0.3645767824|C,-1.4143040239,-0.4237853212,-0.3696319303|H,-2.3978158 889,-0.3345159568,-0.7997320786|C,-0.983155134,-1.6140853044,-0.010920 0271|H,-0.0086909213,-1.7731471055,0.4064392048|H,-1.5934367505,-2.487 9988174,-0.138850699|C,1.8385154004,0.3025176555,-0.4027216843|H,2.797 6855593,0.3248599583,0.0869101744||Version=IA32W-G03RevE.01|State=1-A| HF=-231.6877162|RMSD=6.735e-009|RMSF=3.691e-006|Thermal=0.|Dipole=-0.0 338371,0.1553219,0.0827813|PG=C01 [X(C6H10)]||@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 24 17:59:05 2011.