Entering Link 1 = C:\G03W\l1.exe PID= 2732. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 17-Mar-2011 ****************************************** %mem=250MB %chk=\\icfs16.cc.ic.ac.uk\pl1208\Desktop\Gauche 1\gauche 1.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; -------- Gauche_1 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.9361 -3.50142 1.5662 H -1.72084 -4.24919 0.83176 H -2.11204 -3.78502 2.58282 C -1.98591 -2.19514 1.2088 H -2.20118 -1.44737 1.94324 C -1.7327 -1.78697 -0.25437 H -1.06135 -2.48553 -0.70846 H -2.65943 -1.78362 -0.78921 C -1.11192 -0.37819 -0.29423 H -1.75526 0.27974 -0.84025 H -0.15676 -0.42278 -0.77442 C -0.93993 0.14783 1.1429 H -0.76773 -0.53745 1.94641 C -1.00666 1.47866 1.38988 H -1.92894 1.92498 1.69827 H -0.11311 2.06594 1.42935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.3043 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.3043 estimate D2E/DX2 ! ! A24 A(15,14,16) 118.7005 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -119.51 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 120.49 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 0.49 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 120.49 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 0.49 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -119.51 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 0.49 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -119.51 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 120.49 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 94.824 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -94.824 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -85.176 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 85.176 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 -1.936103 -3.501417 1.566197 2 1 0 -1.720839 -4.249187 0.831757 3 1 0 -2.112037 -3.785019 2.582817 4 6 0 -1.985913 -2.195142 1.208803 5 1 0 -2.201177 -1.447372 1.943243 6 6 0 -1.732698 -1.786968 -0.254370 7 1 0 -1.061348 -2.485534 -0.708457 8 1 0 -2.659430 -1.783624 -0.789211 9 6 0 -1.111921 -0.378192 -0.294227 10 1 0 -1.755262 0.279738 -0.840248 11 1 0 -0.156762 -0.422779 -0.774418 12 6 0 -0.939927 0.147827 1.142896 13 1 0 -0.767734 -0.537453 1.946414 14 6 0 -1.006662 1.478659 1.389875 15 1 0 -1.928939 1.924978 1.698266 16 1 0 -0.113106 2.065939 1.429354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432624 3.691218 2.148263 3.067328 8 H 3.003658 3.096368 3.959267 2.148263 2.790944 9 C 3.727598 4.077159 4.569910 2.514809 2.708485 10 H 4.485623 4.827831 5.326060 3.221310 3.305990 11 H 4.257059 4.434810 5.137975 3.228038 3.551775 12 C 3.806380 4.476646 4.349079 2.566697 2.185398 13 H 3.208541 3.990970 3.571952 2.185398 1.697857 14 C 5.069133 5.799118 5.509198 3.806380 3.208541 15 H 5.428007 6.238146 5.781005 4.149483 3.392178 16 H 5.859821 6.543910 6.289667 4.659706 4.119160 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.854052 2.253350 1.070000 0.000000 11 H 2.148263 2.253350 2.848766 1.070000 1.747303 12 C 2.514809 3.221310 3.228038 1.540000 2.148263 13 H 2.708485 3.305990 3.551775 2.272510 3.067328 14 C 3.727598 4.485623 4.257059 2.509019 2.640315 15 H 4.198790 5.098789 4.524919 3.153116 3.030022 16 H 4.505873 5.117158 5.121029 3.153116 3.322392 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.842752 2.108281 2.733778 1.070000 0.000000 16 H 3.324491 2.108281 2.733778 1.070000 1.841041 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 -2.527515 -0.711309 -0.128211 2 1 0 -3.186449 0.061942 -0.464051 3 1 0 -2.871356 -1.723374 -0.079263 4 6 0 -1.257455 -0.408840 0.235147 5 1 0 -0.598520 -1.182092 0.570986 6 6 0 -0.762579 1.047777 0.164697 7 1 0 -1.277649 1.561915 -0.619692 8 1 0 -0.955274 1.535439 1.097411 9 6 0 0.750949 1.062552 -0.119230 10 1 0 1.260165 1.549504 0.686050 11 1 0 0.937703 1.590920 -1.030741 12 6 0 1.262800 -0.383974 -0.250267 13 1 0 0.612867 -1.150191 -0.618233 14 6 0 2.536397 -0.686471 0.100466 15 1 0 2.752882 -1.057664 1.080390 16 1 0 3.310045 -0.704807 -0.638474 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5113148 1.9693196 1.6401298 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 218.5918310862 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) = -231.488200191 A.U. after 18 cycles Convg = 0.1940D-08 -V/T = 2.0005 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 -- -11.19227 -11.17914 -11.17244 -11.16372 -11.16026 Alpha occ. eigenvalues -- -11.14283 -1.10319 -1.03637 -0.97590 -0.85796 Alpha occ. eigenvalues -- -0.80346 -0.72699 -0.64732 -0.63892 -0.60852 Alpha occ. eigenvalues -- -0.58075 -0.56517 -0.53371 -0.51989 -0.49165 Alpha occ. eigenvalues -- -0.46809 -0.35504 -0.23610 Alpha virt. eigenvalues -- 0.06787 0.17699 0.27286 0.29609 0.30748 Alpha virt. eigenvalues -- 0.31656 0.33325 0.34590 0.37232 0.38285 Alpha virt. eigenvalues -- 0.42504 0.42744 0.43663 0.45565 0.55804 Alpha virt. eigenvalues -- 0.56826 0.57816 0.90731 0.91563 0.94849 Alpha virt. eigenvalues -- 0.99393 1.00776 1.01762 1.02592 1.04536 Alpha virt. eigenvalues -- 1.07302 1.09028 1.10222 1.13980 1.16130 Alpha virt. eigenvalues -- 1.20272 1.22094 1.22747 1.30736 1.32791 Alpha virt. eigenvalues -- 1.34951 1.35882 1.37996 1.39328 1.40879 Alpha virt. eigenvalues -- 1.42054 1.44413 1.52532 1.58684 1.69658 Alpha virt. eigenvalues -- 1.75319 1.84397 2.02937 2.07101 2.14896 Alpha virt. eigenvalues -- 2.69928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.216605 0.401567 0.393968 0.533769 -0.035735 -0.086585 2 H 0.401567 0.461079 -0.018719 -0.054554 0.001951 -0.001643 3 H 0.393968 -0.018719 0.465183 -0.051483 -0.001188 0.002642 4 C 0.533769 -0.054554 -0.051483 5.336044 0.395751 0.284860 5 H -0.035735 0.001951 -0.001188 0.395751 0.460750 -0.036374 6 C -0.086585 -0.001643 0.002642 0.284860 -0.036374 5.537309 7 H 0.000102 0.001453 0.000060 -0.045672 0.001911 0.386428 8 H -0.001284 0.000220 -0.000057 -0.046721 0.000888 0.387209 9 C 0.004685 0.000011 -0.000082 -0.077682 0.000016 0.132825 10 H -0.000074 -0.000001 0.000001 0.002840 -0.000207 -0.029724 11 H -0.000057 0.000001 0.000001 0.003286 0.000277 -0.054219 12 C 0.000168 -0.000019 0.000003 -0.046095 0.001022 -0.078512 13 H -0.000934 -0.000019 0.000091 0.001736 -0.018309 0.006945 14 C 0.000008 0.000000 0.000000 -0.000019 0.001147 0.007788 15 H -0.000002 0.000000 0.000000 0.000042 -0.000302 0.000212 16 H 0.000001 0.000000 0.000000 -0.000021 0.000064 -0.000210 7 8 9 10 11 12 1 C 0.000102 -0.001284 0.004685 -0.000074 -0.000057 0.000168 2 H 0.001453 0.000220 0.000011 -0.000001 0.000001 -0.000019 3 H 0.000060 -0.000057 -0.000082 0.000001 0.000001 0.000003 4 C -0.045672 -0.046721 -0.077682 0.002840 0.003286 -0.046095 5 H 0.001911 0.000888 0.000016 -0.000207 0.000277 0.001022 6 C 0.386428 0.387209 0.132825 -0.029724 -0.054219 -0.078512 7 H 0.487946 -0.020240 -0.038669 0.001254 -0.002157 0.002599 8 H -0.020240 0.484507 -0.042478 -0.004767 0.002030 0.003258 9 C -0.038669 -0.042478 5.612856 0.362084 0.407916 0.267952 10 H 0.001254 -0.004767 0.362084 0.483134 -0.024391 -0.047601 11 H -0.002157 0.002030 0.407916 -0.024391 0.469164 -0.045613 12 C 0.002599 0.003258 0.267952 -0.047601 -0.045613 5.510342 13 H -0.000341 0.000077 -0.062791 0.003251 -0.001996 0.361131 14 C -0.000104 -0.000139 -0.124492 0.017125 -0.006840 0.424242 15 H -0.000002 0.000001 -0.003772 0.001360 -0.000111 -0.075869 16 H 0.000003 0.000001 0.007465 -0.000535 0.000363 -0.064741 13 14 15 16 1 C -0.000934 0.000008 -0.000002 0.000001 2 H -0.000019 0.000000 0.000000 0.000000 3 H 0.000091 0.000000 0.000000 0.000000 4 C 0.001736 -0.000019 0.000042 -0.000021 5 H -0.018309 0.001147 -0.000302 0.000064 6 C 0.006945 0.007788 0.000212 -0.000210 7 H -0.000341 -0.000104 -0.000002 0.000003 8 H 0.000077 -0.000139 0.000001 0.000001 9 C -0.062791 -0.124492 -0.003772 0.007465 10 H 0.003251 0.017125 0.001360 -0.000535 11 H -0.001996 -0.006840 -0.000111 0.000363 12 C 0.361131 0.424242 -0.075869 -0.064741 13 H 0.519542 -0.057806 0.006660 -0.004442 14 C -0.057806 5.512030 0.378299 0.361134 15 H 0.006660 0.378299 0.499312 -0.032723 16 H -0.004442 0.361134 -0.032723 0.514124 Mulliken atomic charges: 1 1 C -0.426203 2 H 0.208672 3 H 0.209581 4 C -0.236081 5 H 0.228338 6 C -0.458952 7 H 0.225427 8 H 0.237495 9 C -0.445845 10 H 0.236249 11 H 0.252346 12 C -0.212269 13 H 0.247204 14 C -0.512375 15 H 0.226896 16 H 0.219517 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007950 2 H 0.000000 3 H 0.000000 4 C -0.007743 5 H 0.000000 6 C 0.003970 7 H 0.000000 8 H 0.000000 9 C 0.042750 10 H 0.000000 11 H 0.000000 12 C 0.034935 13 H 0.000000 14 C -0.065963 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 768.6080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3959 Y= 0.4260 Z= -0.1271 Tot= 0.5953 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3301 YY= -37.4893 ZZ= -40.3192 XY= 0.0262 XZ= 0.7016 YZ= -1.2433 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6172 YY= 2.2235 ZZ= -0.6064 XY= 0.0262 XZ= 0.7016 YZ= -1.2433 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.2318 YYY= 1.3343 ZZZ= 0.8695 XYY= -4.1238 XXY= -0.0402 XXZ= -5.0581 XZZ= 3.6808 YZZ= 2.7560 YYZ= 0.9180 XYZ= -1.4742 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -772.0237 YYYY= -220.6775 ZZZZ= -70.8723 XXXY= -1.8248 XXXZ= 5.5026 YYYX= 11.6310 YYYZ= -3.5803 ZZZX= 1.7090 ZZZY= -2.3138 XXYY= -165.7781 XXZZ= -145.3413 YYZZ= -45.7068 XXYZ= -6.2204 YYXZ= 3.1596 ZZXY= -4.3712 N-N= 2.185918310862D+02 E-N=-9.752092854008D+02 KE= 2.313686067120D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003328621 0.053350013 -0.006212621 2 1 0.001209624 -0.004742024 0.002335329 3 1 -0.000522214 -0.005776799 0.000648099 4 6 -0.002490450 -0.074050794 -0.010772243 5 1 -0.011341804 -0.003251533 -0.003588649 6 6 -0.000027695 0.002332473 0.021048670 7 1 0.000886627 -0.010444130 -0.003353928 8 1 -0.008909013 -0.002958987 -0.004802452 9 6 -0.057901649 -0.017188083 0.040013194 10 1 -0.001201369 0.012342606 -0.007109259 11 1 0.013033881 0.009078341 0.004431297 12 6 0.005870906 0.000051309 -0.032720564 13 1 0.069172329 -0.004880957 -0.011954945 14 6 0.001240269 0.023230524 0.008573809 15 1 -0.015613729 0.024129038 -0.055345586 16 1 0.009922908 -0.001220999 0.058809849 ------------------------------------------------------------------- Cartesian Forces: Max 0.074050794 RMS 0.024682319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.092367418 RMS 0.024429435 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 --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02772 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.43702467D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.14768107 RMS(Int)= 0.00325477 Iteration 2 RMS(Cart)= 0.00540420 RMS(Int)= 0.00034047 Iteration 3 RMS(Cart)= 0.00000682 RMS(Int)= 0.00034044 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00195 0.00000 0.00146 0.00146 2.02346 R2 2.02201 0.00223 0.00000 0.00166 0.00166 2.02367 R3 2.56096 -0.04223 0.00000 -0.02377 -0.02377 2.53719 R4 2.02201 -0.00245 0.00000 -0.00183 -0.00183 2.02018 R5 2.91018 -0.00487 0.00000 -0.00436 -0.00436 2.90582 R6 2.02201 0.00880 0.00000 0.00655 0.00655 2.02856 R7 2.02201 0.01011 0.00000 0.00753 0.00753 2.02954 R8 2.91018 0.05143 0.00000 0.04609 0.04609 2.95626 R9 2.02201 0.01194 0.00000 0.00889 0.00889 2.03090 R10 2.02201 0.00927 0.00000 0.00690 0.00690 2.02891 R11 2.91018 -0.00846 0.00000 -0.00758 -0.00758 2.90259 R12 2.02201 0.00528 0.00000 0.00393 0.00393 2.02594 R13 2.56096 0.04772 0.00000 0.02686 0.02686 2.58781 R14 2.02201 0.00757 0.00000 0.00564 0.00564 2.02765 R15 2.02201 0.00979 0.00000 0.00729 0.00729 2.02930 A1 2.09440 -0.00689 0.00000 -0.00872 -0.00872 2.08567 A2 2.09440 0.00304 0.00000 0.00385 0.00385 2.09824 A3 2.09440 0.00385 0.00000 0.00488 0.00488 2.09927 A4 2.09440 -0.00718 0.00000 -0.00772 -0.00774 2.08666 A5 2.09440 0.01309 0.00000 0.01383 0.01382 2.10821 A6 2.09440 -0.00591 0.00000 -0.00611 -0.00613 2.08827 A7 1.91063 -0.02011 0.00000 -0.01860 -0.01896 1.89168 A8 1.91063 -0.02860 0.00000 -0.03261 -0.03286 1.87777 A9 1.91063 0.07542 0.00000 0.08244 0.08249 1.99313 A10 1.91063 0.00780 0.00000 -0.00074 -0.00140 1.90923 A11 1.91063 -0.01921 0.00000 -0.01727 -0.01740 1.89323 A12 1.91063 -0.01530 0.00000 -0.01321 -0.01290 1.89773 A13 1.91063 -0.02312 0.00000 -0.01899 -0.01929 1.89135 A14 1.91063 -0.01372 0.00000 -0.00924 -0.00826 1.90238 A15 1.91063 0.09237 0.00000 0.10074 0.10080 2.01143 A16 1.91063 0.00993 0.00000 0.00011 -0.00093 1.90971 A17 1.91063 -0.02252 0.00000 -0.01945 -0.02029 1.89034 A18 1.91063 -0.04294 0.00000 -0.05316 -0.05365 1.85698 A19 2.09440 -0.01299 0.00000 -0.01562 -0.01563 2.07877 A20 2.09440 0.00792 0.00000 0.00837 0.00836 2.10276 A21 2.09440 0.00507 0.00000 0.00725 0.00724 2.10163 A22 2.09971 0.01356 0.00000 0.01731 0.01730 2.11700 A23 2.09971 -0.00159 0.00000 -0.00185 -0.00186 2.09784 A24 2.07171 -0.01132 0.00000 -0.01417 -0.01419 2.05753 D1 -3.14159 -0.00107 0.00000 -0.00286 -0.00286 3.13874 D2 0.00000 0.00318 0.00000 0.00762 0.00762 0.00762 D3 0.00000 -0.00133 0.00000 -0.00345 -0.00345 -0.00345 D4 3.14159 0.00292 0.00000 0.00703 0.00703 -3.13457 D5 -0.52360 0.01220 0.00000 0.02234 0.02211 -0.50149 D6 1.57080 -0.00807 0.00000 -0.00993 -0.00949 1.56130 D7 -2.61799 0.00186 0.00000 0.00440 0.00418 -2.61381 D8 2.61799 0.01645 0.00000 0.03282 0.03259 2.65059 D9 -1.57080 -0.00382 0.00000 0.00055 0.00099 -1.56981 D10 0.52360 0.00611 0.00000 0.01488 0.01467 0.53827 D11 -2.08584 -0.00200 0.00000 0.00027 0.00013 -2.08572 D12 2.10295 0.00839 0.00000 0.01743 0.01760 2.12055 D13 0.00855 0.01283 0.00000 0.02651 0.02632 0.03487 D14 2.10295 -0.01179 0.00000 -0.01686 -0.01694 2.08601 D15 0.00855 -0.00140 0.00000 0.00030 0.00054 0.00909 D16 -2.08584 0.00304 0.00000 0.00938 0.00925 -2.07659 D17 0.00855 -0.00021 0.00000 0.00271 0.00267 0.01122 D18 -2.08584 0.01018 0.00000 0.01988 0.02015 -2.06570 D19 2.10295 0.01462 0.00000 0.02896 0.02886 2.13181 D20 0.52360 0.00450 0.00000 0.00954 0.00890 0.53250 D21 -2.61799 0.00127 0.00000 0.00159 0.00099 -2.61700 D22 2.61799 0.01896 0.00000 0.03606 0.03563 2.65363 D23 -0.52360 0.01573 0.00000 0.02811 0.02773 -0.49587 D24 -1.57080 -0.00896 0.00000 -0.00827 -0.00727 -1.57806 D25 1.57080 -0.01218 0.00000 -0.01622 -0.01517 1.55563 D26 1.65499 -0.05216 0.00000 -0.11722 -0.11719 1.53781 D27 -1.65499 -0.04878 0.00000 -0.10963 -0.10960 -1.76459 D28 -1.48660 -0.05538 0.00000 -0.12516 -0.12519 -1.61179 D29 1.48660 -0.05200 0.00000 -0.11758 -0.11761 1.36899 Item Value Threshold Converged? Maximum Force 0.092367 0.000450 NO RMS Force 0.024429 0.000300 NO Maximum Displacement 0.410575 0.001800 NO RMS Displacement 0.146282 0.001200 NO Predicted change in Energy=-5.106146D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.975799 -3.645038 1.504776 2 1 0 -1.708995 -4.342989 0.737815 3 1 0 -2.191976 -4.002286 2.490892 4 6 0 -2.037987 -2.331955 1.231676 5 1 0 -2.308032 -1.644754 2.004761 6 6 0 -1.738899 -1.807003 -0.182349 7 1 0 -1.048244 -2.479805 -0.654224 8 1 0 -2.663139 -1.803207 -0.729349 9 6 0 -1.129280 -0.366677 -0.215991 10 1 0 -1.795000 0.269955 -0.769625 11 1 0 -0.176378 -0.401899 -0.709417 12 6 0 -0.882363 0.272468 1.158702 13 1 0 -0.647100 -0.358865 1.992626 14 6 0 -0.952410 1.631042 1.315728 15 1 0 -1.880848 2.118772 1.542482 16 1 0 -0.053408 2.216694 1.360191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070770 0.000000 3 H 1.070880 1.850035 0.000000 4 C 1.342623 2.096757 2.097461 0.000000 5 H 2.088421 3.040472 2.409927 1.069033 0.000000 6 C 2.506169 2.697930 3.488662 1.537692 2.265765 7 H 2.622863 2.417814 3.676661 2.134964 3.058526 8 H 2.975919 3.084389 3.927836 2.125090 2.761624 9 C 3.798063 4.129998 4.655555 2.604575 2.820404 10 H 4.531309 4.853765 5.388933 3.291533 3.409770 11 H 4.319550 4.469406 5.221820 3.310370 3.668160 12 C 4.081938 4.707750 4.665119 2.850230 2.534578 13 H 3.578040 4.309921 3.988662 2.531145 2.100560 14 C 5.377739 6.049417 5.886588 4.109853 3.611553 15 H 5.764716 6.513938 6.201905 4.464333 3.815798 16 H 6.170607 6.793951 6.672905 4.964401 4.517696 6 7 8 9 10 6 C 0.000000 7 H 1.073468 0.000000 8 H 1.073984 1.752517 0.000000 9 C 1.564387 2.159612 2.163303 0.000000 10 H 2.159119 2.851691 2.247952 1.074706 0.000000 11 H 2.166469 2.254082 2.854477 1.073653 1.753553 12 C 2.618448 3.299882 3.323300 1.535987 2.133391 13 H 2.831898 3.415423 3.682347 2.260652 3.056651 14 C 3.831834 4.559491 4.347758 2.523554 2.628918 15 H 4.290327 5.163881 4.599469 3.136007 2.961644 16 H 4.627143 5.206215 5.228430 3.211799 3.370319 11 12 13 14 15 11 H 0.000000 12 C 2.107855 0.000000 13 H 2.743076 1.072081 0.000000 14 C 2.972589 1.369411 2.123943 0.000000 15 H 3.785505 2.133800 2.804184 1.072984 0.000000 16 H 3.339975 2.123153 2.717710 1.073857 1.839118 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 -2.672608 -0.639732 -0.133920 2 1 0 -3.267219 0.164655 -0.515953 3 1 0 -3.097568 -1.619742 -0.057941 4 6 0 -1.403660 -0.420768 0.246164 5 1 0 -0.820423 -1.230993 0.628526 6 6 0 -0.784525 0.983534 0.150749 7 1 0 -1.263488 1.510874 -0.652270 8 1 0 -0.982375 1.489087 1.077417 9 6 0 0.758920 0.987852 -0.104332 10 1 0 1.236802 1.486761 0.718900 11 1 0 0.961583 1.523418 -1.012533 12 6 0 1.400049 -0.398511 -0.266217 13 1 0 0.818726 -1.196238 -0.684612 14 6 0 2.699524 -0.611048 0.109921 15 1 0 2.949665 -0.896889 1.113425 16 1 0 3.478095 -0.638898 -0.629147 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2881887 1.7384631 1.5079815 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5506468700 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) = -231.529324291 A.U. after 14 cycles Convg = 0.5238D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002533812 0.039199033 -0.002226591 2 1 0.000921176 -0.004616704 0.001946623 3 1 -0.000504542 -0.004917292 -0.000302233 4 6 0.008107403 -0.040409578 -0.010955129 5 1 -0.003929084 0.004307827 -0.000699599 6 6 0.001853086 0.005241999 0.018942911 7 1 -0.000239328 -0.007433156 -0.004346414 8 1 -0.005125594 -0.001363113 -0.006002069 9 6 -0.054556179 -0.015252523 0.035868548 10 1 0.001142164 0.009063345 -0.007577156 11 1 0.008278719 0.006064472 0.000923815 12 6 -0.007655596 0.001678554 -0.018289081 13 1 0.056382741 -0.006591510 -0.012003140 14 6 0.003989810 -0.000294209 0.005684817 15 1 -0.010401881 0.015414830 -0.054748390 16 1 0.004270917 -0.000091974 0.053783085 ------------------------------------------------------------------- Cartesian Forces: Max 0.056382741 RMS 0.019783795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050006044 RMS 0.013592121 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= 8.05D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41440. Iteration 1 RMS(Cart)= 0.20349616 RMS(Int)= 0.00650501 Iteration 2 RMS(Cart)= 0.01112071 RMS(Int)= 0.00115903 Iteration 3 RMS(Cart)= 0.00002392 RMS(Int)= 0.00115889 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02346 0.00184 0.00206 0.00000 0.00206 2.02552 R2 2.02367 0.00146 0.00235 0.00000 0.00235 2.02602 R3 2.53719 -0.02923 -0.03362 0.00000 -0.03362 2.50357 R4 2.02018 0.00326 -0.00259 0.00000 -0.00259 2.01759 R5 2.90582 -0.00946 -0.00617 0.00000 -0.00617 2.89965 R6 2.02856 0.00642 0.00927 0.00000 0.00927 2.03783 R7 2.02954 0.00746 0.01065 0.00000 0.01065 2.04018 R8 2.95626 0.00969 0.06518 0.00000 0.06518 3.02145 R9 2.03090 0.00856 0.01258 0.00000 0.01258 2.04348 R10 2.02891 0.00672 0.00976 0.00000 0.00976 2.03867 R11 2.90259 -0.01119 -0.01073 0.00000 -0.01073 2.89187 R12 2.02594 0.00692 0.00556 0.00000 0.00556 2.03150 R13 2.58781 0.01556 0.03798 0.00000 0.03798 2.62580 R14 2.02765 0.00444 0.00798 0.00000 0.00798 2.03562 R15 2.02930 0.00575 0.01031 0.00000 0.01031 2.03961 A1 2.08567 -0.00626 -0.01234 0.00000 -0.01234 2.07333 A2 2.09824 0.00317 0.00544 0.00000 0.00544 2.10368 A3 2.09927 0.00309 0.00690 0.00000 0.00690 2.10617 A4 2.08666 -0.00237 -0.01094 0.00000 -0.01099 2.07566 A5 2.10821 0.01162 0.01954 0.00000 0.01949 2.12770 A6 2.08827 -0.00926 -0.00867 0.00000 -0.00872 2.07954 A7 1.89168 -0.00279 -0.02681 0.00000 -0.02803 1.86364 A8 1.87777 -0.00251 -0.04648 0.00000 -0.04722 1.83055 A9 1.99313 0.00732 0.11668 0.00000 0.11674 2.10987 A10 1.90923 -0.00154 -0.00199 0.00000 -0.00421 1.90502 A11 1.89323 0.00055 -0.02461 0.00000 -0.02510 1.86813 A12 1.89773 -0.00133 -0.01824 0.00000 -0.01726 1.88047 A13 1.89135 -0.00153 -0.02728 0.00000 -0.02840 1.86295 A14 1.90238 0.00035 -0.01168 0.00000 -0.00852 1.89386 A15 2.01143 0.01943 0.14256 0.00000 0.14238 2.15381 A16 1.90971 -0.00059 -0.00131 0.00000 -0.00474 1.90497 A17 1.89034 -0.00476 -0.02870 0.00000 -0.03153 1.85881 A18 1.85698 -0.01365 -0.07589 0.00000 -0.07719 1.77979 A19 2.07877 -0.01145 -0.02210 0.00000 -0.02213 2.05664 A20 2.10276 0.00572 0.01183 0.00000 0.01179 2.11455 A21 2.10163 0.00572 0.01024 0.00000 0.01020 2.11184 A22 2.11700 0.00936 0.02447 0.00000 0.02442 2.14142 A23 2.09784 -0.00087 -0.00264 0.00000 -0.00268 2.09516 A24 2.05753 -0.00792 -0.02007 0.00000 -0.02011 2.03741 D1 3.13874 0.00014 -0.00404 0.00000 -0.00403 3.13471 D2 0.00762 0.00146 0.01078 0.00000 0.01077 0.01839 D3 -0.00345 0.00025 -0.00488 0.00000 -0.00487 -0.00832 D4 -3.13457 0.00157 0.00994 0.00000 0.00993 -3.12464 D5 -0.50149 0.00363 0.03127 0.00000 0.03045 -0.47104 D6 1.56130 -0.00107 -0.01343 0.00000 -0.01190 1.54940 D7 -2.61381 0.00013 0.00591 0.00000 0.00519 -2.60862 D8 2.65059 0.00491 0.04610 0.00000 0.04529 2.69588 D9 -1.56981 0.00021 0.00140 0.00000 0.00294 -1.56686 D10 0.53827 0.00140 0.02074 0.00000 0.02003 0.55830 D11 -2.08572 -0.00118 0.00018 0.00000 -0.00040 -2.08612 D12 2.12055 0.00021 0.02490 0.00000 0.02561 2.14616 D13 0.03487 0.00468 0.03722 0.00000 0.03656 0.07143 D14 2.08601 -0.00284 -0.02396 0.00000 -0.02438 2.06163 D15 0.00909 -0.00144 0.00076 0.00000 0.00164 0.01073 D16 -2.07659 0.00302 0.01309 0.00000 0.01259 -2.06400 D17 0.01122 -0.00055 0.00378 0.00000 0.00357 0.01479 D18 -2.06570 0.00084 0.02850 0.00000 0.02958 -2.03612 D19 2.13181 0.00530 0.04082 0.00000 0.04053 2.17234 D20 0.53250 -0.00063 0.01259 0.00000 0.01047 0.54297 D21 -2.61700 -0.00070 0.00141 0.00000 -0.00056 -2.61756 D22 2.65363 0.00696 0.05040 0.00000 0.04875 2.70237 D23 -0.49587 0.00689 0.03922 0.00000 0.03771 -0.45816 D24 -1.57806 -0.00332 -0.01028 0.00000 -0.00673 -1.58480 D25 1.55563 -0.00339 -0.02146 0.00000 -0.01777 1.53786 D26 1.53781 -0.04985 -0.16575 0.00000 -0.16565 1.37216 D27 -1.76459 -0.04634 -0.15502 0.00000 -0.15491 -1.91950 D28 -1.61179 -0.05001 -0.17707 0.00000 -0.17718 -1.78897 D29 1.36899 -0.04649 -0.16634 0.00000 -0.16644 1.20255 Item Value Threshold Converged? Maximum Force 0.050006 0.000450 NO RMS Force 0.013592 0.000300 NO Maximum Displacement 0.544361 0.001800 NO RMS Displacement 0.200247 0.001200 NO Predicted change in Energy=-1.789862D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.029141 -3.830717 1.411966 2 1 0 -1.696699 -4.453560 0.605472 3 1 0 -2.297182 -4.290349 2.342742 4 6 0 -2.105348 -2.516797 1.260328 5 1 0 -2.445897 -1.921411 2.078527 6 6 0 -1.749830 -1.831432 -0.065699 7 1 0 -1.037798 -2.469307 -0.564713 8 1 0 -2.671229 -1.821120 -0.628277 9 6 0 -1.148338 -0.350182 -0.088601 10 1 0 -1.842115 0.259016 -0.651536 11 1 0 -0.200155 -0.373468 -0.602663 12 6 0 -0.804299 0.439082 1.176527 13 1 0 -0.482577 -0.113293 2.040850 14 6 0 -0.882525 1.826156 1.202006 15 1 0 -1.815571 2.354530 1.305055 16 1 0 0.018845 2.417305 1.256709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071860 0.000000 3 H 1.072125 1.845352 0.000000 4 C 1.324834 2.084917 2.086601 0.000000 5 H 2.064810 3.023734 2.388261 1.067665 0.000000 6 C 2.501728 2.707184 3.485176 1.534427 2.256172 7 H 2.596816 2.395985 3.654522 2.114874 3.044610 8 H 2.934851 3.066201 3.881232 2.090698 2.718019 9 C 3.891226 4.197636 4.770344 2.725748 2.974704 10 H 4.584641 4.879507 5.465300 3.380777 3.545710 11 H 4.399601 4.510697 5.330562 3.419702 3.824692 12 C 4.448242 5.006039 5.094730 3.230631 3.013366 13 H 4.075119 4.729939 4.564178 3.003237 2.669332 14 C 5.775727 6.360312 6.380766 4.512200 4.154116 15 H 6.189856 6.844971 6.742637 4.880143 4.390813 16 H 6.576939 7.111680 7.178863 5.371925 5.057153 6 7 8 9 10 6 C 0.000000 7 H 1.078373 0.000000 8 H 1.079619 1.758489 0.000000 9 C 1.598881 2.174763 2.184973 0.000000 10 H 2.172946 2.845735 2.239405 1.081363 0.000000 11 H 2.194421 2.257350 2.864011 1.078820 1.760244 12 C 2.755429 3.397818 3.442565 1.530310 2.109810 13 H 2.999246 3.556407 3.851118 2.243639 3.039063 14 C 3.967020 4.647194 4.455561 2.544164 2.610050 15 H 4.405175 5.231669 4.680381 3.114955 2.867077 16 H 4.788397 5.321001 5.362268 3.291073 3.429692 11 12 13 14 15 11 H 0.000000 12 C 2.047131 0.000000 13 H 2.671257 1.075025 0.000000 14 C 2.925886 1.389512 2.150600 0.000000 15 H 3.700125 2.169822 2.899727 1.077206 0.000000 16 H 3.360601 2.144146 2.696336 1.079313 1.836127 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 -2.860815 -0.528280 -0.141619 2 1 0 -3.360017 0.312108 -0.581425 3 1 0 -3.398930 -1.449047 -0.031750 4 6 0 -1.601207 -0.429869 0.256990 5 1 0 -1.130939 -1.281160 0.697513 6 6 0 -0.811384 0.879854 0.133407 7 1 0 -1.241663 1.426280 -0.690709 8 1 0 -1.009434 1.410862 1.052311 9 6 0 0.771797 0.865659 -0.089650 10 1 0 1.209791 1.381522 0.753791 11 1 0 0.995293 1.411292 -0.993081 12 6 0 1.583744 -0.416814 -0.284209 13 1 0 1.101365 -1.248158 -0.765723 14 6 0 2.908596 -0.498171 0.126755 15 1 0 3.190454 -0.652236 1.154953 16 1 0 3.699692 -0.545741 -0.605926 --------------------------------------------------------------------- Rotational constants (GHZ): 9.7455970 1.4904126 1.3536168 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 209.9957604774 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) = -231.558841870 A.U. after 14 cycles Convg = 0.4178D-08 -V/T = 2.0023 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000597996 0.016597773 0.000441101 2 1 0.001020265 -0.004437874 0.001531914 3 1 -0.000675433 -0.003600372 -0.001471488 4 6 0.012428054 -0.005028200 -0.005258567 5 1 -0.002418433 0.006993865 0.002041791 6 6 0.003677449 0.005449500 0.013878078 7 1 -0.001789870 -0.003014377 -0.005333065 8 1 0.000130266 0.001874546 -0.007290233 9 6 -0.048175024 -0.009631914 0.025762357 10 1 0.004162240 0.004104100 -0.007854264 11 1 0.001755493 0.000310285 -0.003935754 12 6 -0.016959067 0.018604386 -0.001769104 13 1 0.047049318 -0.002524097 -0.013508646 14 6 0.006490215 -0.029275449 0.007210680 15 1 -0.003508518 0.003529292 -0.050259078 16 1 -0.002588959 0.000048536 0.045814278 ------------------------------------------------------------------- Cartesian Forces: Max 0.050259078 RMS 0.016299930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043664069 RMS 0.012340332 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 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.500 Quartic linear search produced a step of 1.00055. Iteration 1 RMS(Cart)= 0.19492743 RMS(Int)= 0.00646346 Iteration 2 RMS(Cart)= 0.01174066 RMS(Int)= 0.00135219 Iteration 3 RMS(Cart)= 0.00002351 RMS(Int)= 0.00135207 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00135207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02552 0.00174 0.00206 0.00000 0.00206 2.02758 R2 2.02602 0.00043 0.00235 0.00000 0.00235 2.02838 R3 2.50357 -0.00845 -0.03363 0.00000 -0.03363 2.46994 R4 2.01759 0.00624 -0.00259 0.00000 -0.00259 2.01501 R5 2.89965 -0.00931 -0.00617 0.00000 -0.00617 2.89347 R6 2.03783 0.00307 0.00927 0.00000 0.00927 2.04710 R7 2.04018 0.00371 0.01065 0.00000 0.01065 2.05084 R8 3.02145 -0.01819 0.06522 0.00000 0.06522 3.08667 R9 2.04348 0.00373 0.01259 0.00000 0.01259 2.05607 R10 2.03867 0.00341 0.00977 0.00000 0.00977 2.04844 R11 2.89187 -0.00845 -0.01073 0.00000 -0.01073 2.88113 R12 2.03150 0.00452 0.00557 0.00000 0.00557 2.03707 R13 2.62580 -0.02562 0.03801 0.00000 0.03801 2.66380 R14 2.03562 -0.00004 0.00798 0.00000 0.00798 2.04360 R15 2.03961 0.00019 0.01032 0.00000 0.01032 2.04992 A1 2.07333 -0.00541 -0.01235 0.00000 -0.01235 2.06098 A2 2.10368 0.00341 0.00544 0.00000 0.00544 2.10912 A3 2.10617 0.00199 0.00690 0.00000 0.00690 2.11308 A4 2.07566 0.00139 -0.01100 0.00000 -0.01106 2.06461 A5 2.12770 0.00612 0.01950 0.00000 0.01944 2.14715 A6 2.07954 -0.00752 -0.00873 0.00000 -0.00879 2.07076 A7 1.86364 0.00823 -0.02805 0.00000 -0.02951 1.83413 A8 1.83055 0.01229 -0.04725 0.00000 -0.04801 1.78254 A9 2.10987 -0.02667 0.11680 0.00000 0.11669 2.22656 A10 1.90502 -0.00549 -0.00421 0.00000 -0.00675 1.89827 A11 1.86813 0.00872 -0.02512 0.00000 -0.02579 1.84234 A12 1.88047 0.00347 -0.01727 0.00000 -0.01623 1.86424 A13 1.86295 0.00892 -0.02842 0.00000 -0.02995 1.83300 A14 1.89386 0.00426 -0.00852 0.00000 -0.00507 1.88879 A15 2.15381 -0.02200 0.14246 0.00000 0.14179 2.29560 A16 1.90497 -0.00574 -0.00474 0.00000 -0.00856 1.89641 A17 1.85881 0.00778 -0.03155 0.00000 -0.03482 1.82399 A18 1.77979 0.00690 -0.07724 0.00000 -0.07830 1.70149 A19 2.05664 -0.00442 -0.02214 0.00000 -0.02217 2.03446 A20 2.11455 0.00150 0.01180 0.00000 0.01177 2.12632 A21 2.11184 0.00294 0.01021 0.00000 0.01017 2.12201 A22 2.14142 0.00395 0.02443 0.00000 0.02438 2.16580 A23 2.09516 -0.00065 -0.00269 0.00000 -0.00274 2.09242 A24 2.03741 -0.00290 -0.02013 0.00000 -0.02018 2.01723 D1 3.13471 0.00062 -0.00403 0.00000 -0.00402 3.13069 D2 0.01839 0.00120 0.01077 0.00000 0.01076 0.02915 D3 -0.00832 0.00096 -0.00487 0.00000 -0.00486 -0.01318 D4 -3.12464 0.00154 0.00993 0.00000 0.00992 -3.11472 D5 -0.47104 -0.00053 0.03047 0.00000 0.02945 -0.44159 D6 1.54940 0.00257 -0.01191 0.00000 -0.01010 1.53931 D7 -2.60862 -0.00029 0.00519 0.00000 0.00439 -2.60423 D8 2.69588 -0.00007 0.04532 0.00000 0.04431 2.74019 D9 -1.56686 0.00302 0.00294 0.00000 0.00477 -1.56210 D10 0.55830 0.00017 0.02004 0.00000 0.01925 0.57755 D11 -2.08612 -0.00108 -0.00041 0.00000 -0.00123 -2.08735 D12 2.14616 -0.00129 0.02562 0.00000 0.02659 2.17274 D13 0.07143 0.00139 0.03658 0.00000 0.03582 0.10725 D14 2.06163 -0.00054 -0.02439 0.00000 -0.02508 2.03655 D15 0.01073 -0.00076 0.00164 0.00000 0.00273 0.01346 D16 -2.06400 0.00192 0.01259 0.00000 0.01197 -2.05203 D17 0.01479 -0.00041 0.00357 0.00000 0.00323 0.01802 D18 -2.03612 -0.00063 0.02959 0.00000 0.03104 -2.00507 D19 2.17234 0.00205 0.04055 0.00000 0.04028 2.21262 D20 0.54297 -0.00124 0.01048 0.00000 0.00815 0.55112 D21 -2.61756 -0.00054 -0.00056 0.00000 -0.00273 -2.62029 D22 2.70237 0.00178 0.04878 0.00000 0.04663 2.74901 D23 -0.45816 0.00248 0.03773 0.00000 0.03575 -0.42240 D24 -1.58480 0.00119 -0.00674 0.00000 -0.00251 -1.58731 D25 1.53786 0.00189 -0.01778 0.00000 -0.01339 1.52447 D26 1.37216 -0.04366 -0.16574 0.00000 -0.16563 1.20653 D27 -1.91950 -0.04064 -0.15500 0.00000 -0.15488 -2.07438 D28 -1.78897 -0.04302 -0.17728 0.00000 -0.17740 -1.96637 D29 1.20255 -0.04000 -0.16654 0.00000 -0.16665 1.03590 Item Value Threshold Converged? Maximum Force 0.043664 0.000450 NO RMS Force 0.012340 0.000300 NO Maximum Displacement 0.505711 0.001800 NO RMS Displacement 0.190991 0.001200 NO Predicted change in Energy=-6.709563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.079132 -3.991808 1.313226 2 1 0 -1.688933 -4.536114 0.474956 3 1 0 -2.393831 -4.548723 2.175162 4 6 0 -2.165406 -2.687946 1.284161 5 1 0 -2.568867 -2.189022 2.135795 6 6 0 -1.761959 -1.851931 0.066474 7 1 0 -1.034789 -2.456336 -0.462124 8 1 0 -2.681580 -1.829092 -0.509338 9 6 0 -1.160136 -0.333487 0.055997 10 1 0 -1.879067 0.250894 -0.514468 11 1 0 -0.218835 -0.345696 -0.481440 12 6 0 -0.729868 0.591129 1.189334 13 1 0 -0.324132 0.118734 2.069244 14 6 0 -0.822141 1.993500 1.080346 15 1 0 -1.755324 2.539393 1.054642 16 1 0 0.074140 2.600957 1.146727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072950 0.000000 3 H 1.073370 1.840582 0.000000 4 C 1.307036 2.073057 2.075705 0.000000 5 H 2.041200 3.006911 2.366512 1.066296 0.000000 6 C 2.496810 2.716069 3.481165 1.531160 2.246513 7 H 2.569084 2.373078 3.630476 2.093191 3.028867 8 H 2.891716 3.046663 3.832197 2.054435 2.671887 9 C 3.975989 4.256434 4.876585 2.839443 3.122994 10 H 4.623960 4.891887 5.525886 3.457433 3.667821 11 H 4.469414 4.542630 5.427115 3.520315 3.971199 12 C 4.779034 5.264861 5.491694 3.580795 3.465104 13 H 4.533006 5.106080 5.106861 3.447332 3.220093 14 C 6.120308 6.614657 6.816855 4.874612 4.653871 15 H 6.544333 7.099524 7.204488 5.248421 4.918196 16 H 6.937496 7.382242 7.633249 5.745168 5.559464 6 7 8 9 10 6 C 0.000000 7 H 1.083281 0.000000 8 H 1.085257 1.762834 0.000000 9 C 1.633393 2.188755 2.207086 0.000000 10 H 2.184738 2.836307 2.229438 1.088023 0.000000 11 H 2.224901 2.262953 2.875127 1.083990 1.764478 12 C 2.880029 3.479559 3.542899 1.524630 2.083113 13 H 3.156256 3.680196 4.000084 2.226336 3.018420 14 C 4.086384 4.714390 4.538372 2.564839 2.587895 15 H 4.501138 5.270394 4.731558 3.099190 2.777525 16 H 4.936235 5.421655 5.473745 3.365129 3.478129 11 12 13 14 15 11 H 0.000000 12 C 1.982493 0.000000 13 H 2.594758 1.077970 0.000000 14 C 2.876629 1.409623 2.177310 0.000000 15 H 3.611659 2.205773 2.989534 1.081429 0.000000 16 H 3.379279 2.165099 2.677889 1.084773 1.832814 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 -3.024176 -0.408756 -0.147663 2 1 0 -3.425608 0.456323 -0.639306 3 1 0 -3.669502 -1.254789 -0.006571 4 6 0 -1.783982 -0.430208 0.264404 5 1 0 -1.430210 -1.307179 0.757105 6 6 0 -0.835058 0.762413 0.117260 7 1 0 -1.219446 1.326492 -0.723905 8 1 0 -1.026649 1.320092 1.028343 9 6 0 0.785627 0.726893 -0.082962 10 1 0 1.187580 1.261822 0.774988 11 1 0 1.028270 1.281490 -0.982173 12 6 0 1.752450 -0.432298 -0.297504 13 1 0 1.370001 -1.286318 -0.832669 14 6 0 3.088941 -0.377702 0.147301 15 1 0 3.382357 -0.389523 1.188097 16 1 0 3.900392 -0.450465 -0.568928 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7281059 1.3106274 1.2321723 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 206.4768198844 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) = -231.569054090 A.U. after 15 cycles Convg = 0.2809D-08 -V/T = 2.0029 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002417865 -0.008371067 -0.000887797 2 1 0.001264179 -0.004253534 0.001232783 3 1 -0.000890932 -0.002162257 -0.002420048 4 6 0.011961337 0.025411482 0.006704233 5 1 -0.002816192 0.007672926 0.004112604 6 6 0.004895072 0.002508601 0.005835163 7 1 -0.003182184 0.001642090 -0.005861094 8 1 0.005166074 0.006078650 -0.008048152 9 6 -0.042159825 -0.002147043 0.011336973 10 1 0.006732843 -0.001242676 -0.007930474 11 1 -0.004265058 -0.007030325 -0.008435568 12 6 -0.021582226 0.040014813 0.011235744 13 1 0.039114468 0.002372102 -0.015460982 14 6 0.009235042 -0.052283802 0.013851487 15 1 0.002140006 -0.006928225 -0.042855413 16 1 -0.008030468 -0.001281732 0.037590541 ------------------------------------------------------------------- Cartesian Forces: Max 0.052283802 RMS 0.016939027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061065364 RMS 0.015440179 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 3 4 Eigenvalues --- 0.00235 0.00237 0.00238 0.01213 0.01273 Eigenvalues --- 0.02307 0.02629 0.02675 0.02681 0.02736 Eigenvalues --- 0.03123 0.04764 0.05014 0.11483 0.12268 Eigenvalues --- 0.14102 0.14461 0.15345 0.15992 0.15998 Eigenvalues --- 0.16000 0.16000 0.16179 0.17082 0.22001 Eigenvalues --- 0.22150 0.22479 0.28167 0.28519 0.28823 Eigenvalues --- 0.37168 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37422 Eigenvalues --- 0.53810 0.611411000.000001000.000001000.00000 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=-8.36111734D-02. Quartic linear search produced a step of 0.15327. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.578 Iteration 1 RMS(Cart)= 0.16431327 RMS(Int)= 0.00910018 Iteration 2 RMS(Cart)= 0.01228143 RMS(Int)= 0.00045855 Iteration 3 RMS(Cart)= 0.00012777 RMS(Int)= 0.00044332 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00044332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02758 0.00165 0.00032 0.00126 0.00158 2.02916 R2 2.02838 -0.00056 0.00036 -0.00113 -0.00077 2.02761 R3 2.46994 0.01489 -0.00516 0.01894 0.01378 2.48372 R4 2.01501 0.00794 -0.00040 0.01017 0.00977 2.02478 R5 2.89347 -0.00618 -0.00095 -0.00951 -0.01046 2.88302 R6 2.04710 -0.00019 0.00142 -0.00228 -0.00086 2.04625 R7 2.05084 0.00002 0.00163 -0.00235 -0.00072 2.05012 R8 3.08667 -0.03345 0.01000 -0.06772 -0.05772 3.02895 R9 2.05607 -0.00096 0.00193 -0.00382 -0.00189 2.05417 R10 2.04844 0.00056 0.00150 -0.00179 -0.00029 2.04816 R11 2.88113 -0.00185 -0.00165 -0.00344 -0.00508 2.87605 R12 2.03707 0.00106 0.00085 0.00103 0.00188 2.03895 R13 2.66380 -0.06107 0.00583 -0.05849 -0.05266 2.61114 R14 2.04360 -0.00433 0.00122 -0.00635 -0.00512 2.03848 R15 2.04992 -0.00505 0.00158 -0.00770 -0.00612 2.04380 A1 2.06098 -0.00460 -0.00189 -0.00758 -0.00947 2.05151 A2 2.10912 0.00368 0.00083 0.00656 0.00739 2.11651 A3 2.11308 0.00092 0.00106 0.00102 0.00208 2.11516 A4 2.06461 0.00456 -0.00170 0.01205 0.01035 2.07495 A5 2.14715 0.00010 0.00298 -0.00182 0.00115 2.14830 A6 2.07076 -0.00468 -0.00135 -0.01030 -0.01165 2.05911 A7 1.83413 0.01556 -0.00452 0.03749 0.03272 1.86685 A8 1.78254 0.02175 -0.00736 0.05553 0.04758 1.83012 A9 2.22656 -0.04288 0.01789 -0.10990 -0.09170 2.13486 A10 1.89827 -0.00656 -0.00103 -0.01275 -0.01483 1.88344 A11 1.84234 0.01102 -0.00395 0.02868 0.02511 1.86745 A12 1.86424 0.00314 -0.00249 0.00717 0.00536 1.86960 A13 1.83300 0.01325 -0.00459 0.03731 0.03341 1.86641 A14 1.88879 0.00174 -0.00078 0.00133 0.00108 1.88986 A15 2.29560 -0.04522 0.02173 -0.11698 -0.09496 2.20064 A16 1.89641 -0.00746 -0.00131 -0.01646 -0.01888 1.87752 A17 1.82399 0.01719 -0.00534 0.04405 0.03883 1.86283 A18 1.70149 0.02275 -0.01200 0.05713 0.04418 1.74567 A19 2.03446 0.00298 -0.00340 0.00647 0.00307 2.03753 A20 2.12632 -0.00236 0.00180 -0.00549 -0.00369 2.12263 A21 2.12201 -0.00061 0.00156 -0.00087 0.00069 2.12270 A22 2.16580 -0.00115 0.00374 -0.00502 -0.00132 2.16449 A23 2.09242 -0.00065 -0.00042 -0.00023 -0.00068 2.09174 A24 2.01723 0.00206 -0.00309 0.00664 0.00351 2.02075 D1 3.13069 0.00089 -0.00062 0.00393 0.00330 3.13398 D2 0.02915 0.00144 0.00165 0.00618 0.00784 0.03699 D3 -0.01318 0.00138 -0.00074 0.00622 0.00546 -0.00771 D4 -3.11472 0.00193 0.00152 0.00847 0.01001 -3.10471 D5 -0.44159 -0.00235 0.00451 -0.00503 -0.00116 -0.44275 D6 1.53931 0.00437 -0.00155 0.01572 0.01516 1.55446 D7 -2.60423 -0.00021 0.00067 0.00247 0.00282 -2.60142 D8 2.74019 -0.00200 0.00679 -0.00326 0.00287 2.74306 D9 -1.56210 0.00472 0.00073 0.01749 0.01918 -1.54291 D10 0.57755 0.00014 0.00295 0.00424 0.00685 0.58439 D11 -2.08735 -0.00164 -0.00019 -0.00474 -0.00518 -2.09253 D12 2.17274 -0.00045 0.00407 -0.00497 -0.00072 2.17202 D13 0.10725 -0.00003 0.00549 0.00259 0.00750 0.11475 D14 2.03655 -0.00116 -0.00384 -0.00037 -0.00429 2.03226 D15 0.01346 0.00002 0.00042 -0.00060 0.00017 0.01363 D16 -2.05203 0.00044 0.00183 0.00696 0.00839 -2.04365 D17 0.01802 -0.00028 0.00049 -0.00255 -0.00182 0.01620 D18 -2.00507 0.00090 0.00476 -0.00277 0.00265 -2.00243 D19 2.21262 0.00132 0.00617 0.00479 0.01087 2.22348 D20 0.55112 -0.00035 0.00125 -0.00185 -0.00096 0.55016 D21 -2.62029 0.00021 -0.00042 0.00251 0.00175 -2.61854 D22 2.74901 0.00001 0.00715 0.00353 0.00990 2.75891 D23 -0.42240 0.00057 0.00548 0.00789 0.01261 -0.40980 D24 -1.58731 0.00380 -0.00038 0.01564 0.01637 -1.57093 D25 1.52447 0.00435 -0.00205 0.02000 0.01908 1.54354 D26 1.20653 -0.03678 -0.02539 -0.18966 -0.21504 0.99149 D27 -2.07438 -0.03430 -0.02374 -0.17670 -0.20043 -2.27481 D28 -1.96637 -0.03614 -0.02719 -0.18497 -0.21217 -2.17854 D29 1.03590 -0.03365 -0.02554 -0.17201 -0.19756 0.83834 Item Value Threshold Converged? Maximum Force 0.061065 0.000450 NO RMS Force 0.015440 0.000300 NO Maximum Displacement 0.657466 0.001800 NO RMS Displacement 0.166193 0.001200 NO Predicted change in Energy=-4.193390D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.021869 -3.863438 1.402150 2 1 0 -1.665768 -4.484462 0.601814 3 1 0 -2.301568 -4.346711 2.318376 4 6 0 -2.112010 -2.559355 1.265392 5 1 0 -2.479099 -1.976969 2.086435 6 6 0 -1.770962 -1.832385 -0.031812 7 1 0 -1.066864 -2.456364 -0.567920 8 1 0 -2.698574 -1.816873 -0.594177 9 6 0 -1.183470 -0.341189 -0.049483 10 1 0 -1.888743 0.270459 -0.606345 11 1 0 -0.250733 -0.349768 -0.601417 12 6 0 -0.763848 0.471474 1.166986 13 1 0 -0.370233 -0.079735 2.006869 14 6 0 -0.851773 1.850341 1.182442 15 1 0 -1.763424 2.398926 1.004741 16 1 0 -0.000919 2.440502 1.494644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073786 0.000000 3 H 1.072965 1.835702 0.000000 4 C 1.314330 2.084588 2.083111 0.000000 5 H 2.058172 3.025414 2.387675 1.071466 0.000000 6 C 2.498876 2.728747 3.482350 1.525627 2.238154 7 H 2.602512 2.416639 3.664507 2.112811 3.044639 8 H 2.937973 3.100502 3.878229 2.086465 2.694342 9 C 3.900820 4.221790 4.785510 2.740683 2.986064 10 H 4.597921 4.911073 5.481120 3.400160 3.556756 11 H 4.415550 4.532745 5.357860 3.439709 3.852005 12 C 4.519887 5.068942 5.187021 3.318606 3.127674 13 H 4.172529 4.801480 4.694057 3.119630 2.837806 14 C 5.836495 6.413225 6.464960 4.586992 4.256019 15 H 6.280281 6.895862 6.893392 4.977349 4.564067 16 H 6.620608 7.178022 7.213721 5.432111 5.099573 6 7 8 9 10 6 C 0.000000 7 H 1.082827 0.000000 8 H 1.084878 1.752746 0.000000 9 C 1.602849 2.180903 2.184004 0.000000 10 H 2.183097 2.848249 2.238957 1.087022 0.000000 11 H 2.198567 2.259411 2.853835 1.083837 1.751509 12 C 2.785527 3.416716 3.475829 1.521939 2.109620 13 H 3.031509 3.572562 3.899265 2.226724 3.042597 14 C 3.985197 4.653788 4.473870 2.535837 2.602133 15 H 4.356431 5.150951 4.604781 2.992652 2.672391 16 H 4.870388 5.419382 5.455800 3.394195 3.561898 11 12 13 14 15 11 H 0.000000 12 C 2.016178 0.000000 13 H 2.624948 1.078967 0.000000 14 C 2.895494 1.381754 2.153313 0.000000 15 H 3.524670 2.177280 3.014798 1.078717 0.000000 16 H 3.498783 2.136935 2.598146 1.081532 1.829797 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 -2.890083 -0.516790 -0.130798 2 1 0 -3.379546 0.290406 -0.642537 3 1 0 -3.455228 -1.413358 0.036625 4 6 0 -1.644660 -0.411350 0.275730 5 1 0 -1.195968 -1.237987 0.788942 6 6 0 -0.816623 0.858246 0.102476 7 1 0 -1.231481 1.393097 -0.742712 8 1 0 -1.012455 1.442142 0.995603 9 6 0 0.773077 0.823609 -0.099461 10 1 0 1.209293 1.381398 0.725284 11 1 0 1.011136 1.353024 -1.014749 12 6 0 1.626196 -0.423000 -0.285081 13 1 0 1.163182 -1.257701 -0.788133 14 6 0 2.939937 -0.471649 0.140319 15 1 0 3.252645 -0.286215 1.155926 16 1 0 3.711353 -0.819204 -0.533354 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1420093 1.4510896 1.3295164 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 209.5735206967 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) = -231.612050748 A.U. after 15 cycles Convg = 0.2228D-08 -V/T = 2.0027 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001358450 0.000175095 0.000461330 2 1 0.000725366 -0.002349609 0.001150825 3 1 -0.000472486 -0.001841348 -0.001151403 4 6 0.007985328 0.011907441 0.000794912 5 1 -0.001432596 0.004652631 0.001002359 6 6 0.003525247 0.004376595 0.005944314 7 1 -0.002194678 -0.000269149 -0.003002744 8 1 0.002234648 0.002664700 -0.004448057 9 6 -0.030351017 -0.003185549 0.010086377 10 1 0.004224458 0.000105474 -0.003946026 11 1 -0.002494827 -0.004262785 -0.005862376 12 6 -0.020004893 0.033469140 0.006799044 13 1 0.032967196 0.004026668 -0.013625069 14 6 0.007882037 -0.044659591 0.012765490 15 1 0.009053175 -0.002044504 -0.036377490 16 1 -0.013005409 -0.002765208 0.029408514 ------------------------------------------------------------------- Cartesian Forces: Max 0.044659591 RMS 0.013700076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049551169 RMS 0.011899692 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= 1.03D+00 RLast= 4.54D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.661 Quartic linear search produced a step of 1.32156. Iteration 1 RMS(Cart)= 0.21273096 RMS(Int)= 0.02226993 Iteration 2 RMS(Cart)= 0.02839726 RMS(Int)= 0.00151034 Iteration 3 RMS(Cart)= 0.00105158 RMS(Int)= 0.00112162 Iteration 4 RMS(Cart)= 0.00000158 RMS(Int)= 0.00112162 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02916 0.00074 0.00209 0.00000 0.00209 2.03125 R2 2.02761 -0.00003 -0.00101 0.00000 -0.00101 2.02660 R3 2.48372 0.00414 0.01822 0.00000 0.01822 2.50194 R4 2.02478 0.00379 0.01291 0.00000 0.01291 2.03769 R5 2.88302 -0.00588 -0.01382 0.00000 -0.01382 2.86920 R6 2.04625 0.00021 -0.00113 0.00000 -0.00113 2.04511 R7 2.05012 0.00043 -0.00095 0.00000 -0.00095 2.04918 R8 3.02895 -0.02226 -0.07628 0.00000 -0.07628 2.95266 R9 2.05417 -0.00066 -0.00250 0.00000 -0.00250 2.05168 R10 2.04816 0.00087 -0.00038 0.00000 -0.00038 2.04777 R11 2.87605 -0.00256 -0.00672 0.00000 -0.00672 2.86933 R12 2.03895 -0.00064 0.00249 0.00000 0.00249 2.04144 R13 2.61114 -0.04955 -0.06960 0.00000 -0.06960 2.54154 R14 2.03848 -0.00270 -0.00677 0.00000 -0.00677 2.03171 R15 2.04380 -0.00325 -0.00809 0.00000 -0.00809 2.03571 A1 2.05151 -0.00301 -0.01251 0.00000 -0.01252 2.03900 A2 2.11651 0.00201 0.00977 0.00000 0.00977 2.12628 A3 2.11516 0.00100 0.00275 0.00000 0.00275 2.11790 A4 2.07495 0.00217 0.01367 0.00000 0.01366 2.08861 A5 2.14830 0.00220 0.00152 0.00000 0.00151 2.14981 A6 2.05911 -0.00437 -0.01539 0.00000 -0.01540 2.04371 A7 1.86685 0.00974 0.04324 0.00000 0.04280 1.90964 A8 1.83012 0.01287 0.06288 0.00000 0.06109 1.89121 A9 2.13486 -0.02951 -0.12118 0.00000 -0.11997 2.01489 A10 1.88344 -0.00473 -0.01960 0.00000 -0.02224 1.86120 A11 1.86745 0.00863 0.03318 0.00000 0.03456 1.90200 A12 1.86960 0.00437 0.00709 0.00000 0.00909 1.87869 A13 1.86641 0.01066 0.04415 0.00000 0.04655 1.91296 A14 1.88986 0.00245 0.00142 0.00000 0.00239 1.89225 A15 2.20064 -0.03288 -0.12550 0.00000 -0.12426 2.07637 A16 1.87752 -0.00540 -0.02496 0.00000 -0.02746 1.85006 A17 1.86283 0.01152 0.05132 0.00000 0.05238 1.91521 A18 1.74567 0.01549 0.05839 0.00000 0.05565 1.80132 A19 2.03753 0.00078 0.00406 0.00000 0.00406 2.04159 A20 2.12263 0.00180 -0.00488 0.00000 -0.00488 2.11774 A21 2.12270 -0.00257 0.00091 0.00000 0.00091 2.12360 A22 2.16449 -0.00240 -0.00174 0.00000 -0.00182 2.16267 A23 2.09174 0.00136 -0.00090 0.00000 -0.00098 2.09076 A24 2.02075 0.00133 0.00464 0.00000 0.00456 2.02530 D1 3.13398 0.00069 0.00436 0.00000 0.00431 3.13829 D2 0.03699 0.00076 0.01036 0.00000 0.01041 0.04739 D3 -0.00771 0.00085 0.00722 0.00000 0.00717 -0.00054 D4 -3.10471 0.00092 0.01323 0.00000 0.01327 -3.09144 D5 -0.44275 -0.00124 -0.00153 0.00000 -0.00315 -0.44589 D6 1.55446 0.00346 0.02003 0.00000 0.02253 1.57699 D7 -2.60142 0.00036 0.00372 0.00000 0.00294 -2.59848 D8 2.74306 -0.00133 0.00380 0.00000 0.00211 2.74517 D9 -1.54291 0.00338 0.02535 0.00000 0.02779 -1.51513 D10 0.58439 0.00028 0.00905 0.00000 0.00820 0.59259 D11 -2.09253 -0.00013 -0.00685 0.00000 -0.00735 -2.09988 D12 2.17202 -0.00052 -0.00095 0.00000 -0.00071 2.17132 D13 0.11475 -0.00050 0.00991 0.00000 0.00824 0.12298 D14 2.03226 0.00098 -0.00568 0.00000 -0.00556 2.02669 D15 0.01363 0.00059 0.00022 0.00000 0.00108 0.01471 D16 -2.04365 0.00061 0.01108 0.00000 0.01002 -2.03362 D17 0.01620 0.00011 -0.00240 0.00000 -0.00158 0.01462 D18 -2.00243 -0.00029 0.00350 0.00000 0.00506 -1.99737 D19 2.22348 -0.00026 0.01436 0.00000 0.01400 2.23748 D20 0.55016 0.00010 -0.00126 0.00000 -0.00178 0.54839 D21 -2.61854 0.00047 0.00231 0.00000 0.00180 -2.61674 D22 2.75891 -0.00056 0.01309 0.00000 0.01129 2.77020 D23 -0.40980 -0.00019 0.01666 0.00000 0.01487 -0.39493 D24 -1.57093 0.00326 0.02164 0.00000 0.02394 -1.54699 D25 1.54354 0.00363 0.02521 0.00000 0.02752 1.57106 D26 0.99149 -0.03176 -0.28419 0.00000 -0.28419 0.70730 D27 -2.27481 -0.02875 -0.26488 0.00000 -0.26488 -2.53969 D28 -2.17854 -0.03131 -0.28039 0.00000 -0.28040 -2.45894 D29 0.83834 -0.02830 -0.26109 0.00000 -0.26109 0.57726 Item Value Threshold Converged? Maximum Force 0.049551 0.000450 NO RMS Force 0.011900 0.000300 NO Maximum Displacement 0.795614 0.001800 NO RMS Displacement 0.224180 0.001200 NO Predicted change in Energy=-4.170832D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934419 -3.672781 1.511311 2 1 0 -1.616660 -4.386574 0.773125 3 1 0 -2.165301 -4.055086 2.486319 4 6 0 -2.040432 -2.382398 1.234601 5 1 0 -2.365537 -1.697119 2.001037 6 6 0 -1.785640 -1.805162 -0.146397 7 1 0 -1.111719 -2.455080 -0.689217 8 1 0 -2.721948 -1.802157 -0.693383 9 6 0 -1.217998 -0.349651 -0.171344 10 1 0 -1.901467 0.298701 -0.711026 11 1 0 -0.295859 -0.351501 -0.740485 12 6 0 -0.816147 0.305489 1.138159 13 1 0 -0.442427 -0.343790 1.916478 14 6 0 -0.896963 1.637229 1.307740 15 1 0 -1.710723 2.239667 0.946112 16 1 0 -0.166620 2.144667 1.915665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074891 0.000000 3 H 1.072430 1.829187 0.000000 4 C 1.323969 2.099825 2.092911 0.000000 5 H 2.080609 3.049878 2.415699 1.078298 0.000000 6 C 2.501626 2.745500 3.483891 1.518314 2.226978 7 H 2.646120 2.474688 3.708650 2.137491 3.063337 8 H 2.996682 3.170413 3.936501 2.125621 2.719919 9 C 3.793123 4.165058 4.657339 2.604831 2.802099 10 H 4.551102 4.922969 5.408149 3.315579 3.399109 11 H 4.334323 4.507476 5.255817 3.327017 3.689201 12 C 4.149265 4.773838 4.759450 2.955150 2.674997 13 H 3.670474 4.362360 4.131190 2.678526 2.353083 14 C 5.414236 6.090155 5.949805 4.179745 3.708807 15 H 5.943612 6.629166 6.496368 4.642781 4.127945 16 H 6.093547 6.787129 6.538907 4.946649 4.427397 6 7 8 9 10 6 C 0.000000 7 H 1.082227 0.000000 8 H 1.084377 1.737574 0.000000 9 C 1.562483 2.170788 2.155033 0.000000 10 H 2.181389 2.864870 2.255461 1.085700 0.000000 11 H 2.164605 2.256833 2.827106 1.083635 1.732515 12 C 2.654213 3.323763 3.380650 1.518384 2.144166 13 H 2.862741 3.419816 3.759578 2.227228 3.073332 14 C 3.841134 4.558612 4.377721 2.497687 2.622232 15 H 4.190444 5.007369 4.477372 2.862874 2.559265 16 H 4.740725 5.369943 5.377197 3.417985 3.649217 11 12 13 14 15 11 H 0.000000 12 C 2.057094 0.000000 13 H 2.661014 1.080283 0.000000 14 C 2.917464 1.344924 2.121698 0.000000 15 H 3.400088 2.139671 3.037175 1.075133 0.000000 16 H 3.647285 2.099757 2.503695 1.077250 1.825736 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 -2.690206 -0.644409 -0.109700 2 1 0 -3.286715 0.084801 -0.627213 3 1 0 -3.145501 -1.597096 0.077917 4 6 0 -1.452910 -0.383180 0.282412 5 1 0 -0.886689 -1.139665 0.801883 6 6 0 -0.790253 0.970005 0.095183 7 1 0 -1.247081 1.481510 -0.742007 8 1 0 -0.990368 1.572818 0.974071 9 6 0 0.757878 0.936251 -0.113396 10 1 0 1.243888 1.505699 0.672904 11 1 0 0.989756 1.448185 -1.039906 12 6 0 1.448849 -0.405950 -0.276325 13 1 0 0.882000 -1.194701 -0.749152 14 6 0 2.718658 -0.592341 0.125749 15 1 0 3.124070 -0.191904 1.037452 16 1 0 3.364545 -1.251899 -0.429482 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5393057 1.6979267 1.4862927 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.4802988999 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) = -231.651403968 A.U. after 14 cycles Convg = 0.2798D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147390 0.010884891 0.000111707 2 1 0.000124743 0.000001605 0.000645242 3 1 0.000177159 -0.001134784 0.000358945 4 6 -0.000113209 -0.009898875 -0.001748389 5 1 -0.000665846 -0.000885230 -0.002759588 6 6 -0.000545763 0.003118041 0.003896528 7 1 -0.000184277 -0.001987468 0.000777949 8 1 -0.001594781 -0.000834381 0.000585302 9 6 -0.011914971 -0.001303758 0.005710638 10 1 0.000612057 0.001221319 0.001515238 11 1 0.000522787 -0.001344895 -0.002607335 12 6 -0.014350628 0.020138827 -0.001912539 13 1 0.024299867 0.005835728 -0.011588350 14 6 0.004762595 -0.023835127 0.013868244 15 1 0.013201914 0.001929938 -0.024654918 16 1 -0.014479037 -0.001905831 0.017801326 ------------------------------------------------------------------- Cartesian Forces: Max 0.024654918 RMS 0.009044053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023580709 RMS 0.006477385 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 Eigenvalues --- 0.00233 0.00237 0.00238 0.01247 0.01268 Eigenvalues --- 0.02677 0.02682 0.02703 0.02882 0.03324 Eigenvalues --- 0.03643 0.05044 0.05236 0.09726 0.10695 Eigenvalues --- 0.13118 0.13529 0.15791 0.15926 0.15996 Eigenvalues --- 0.16000 0.16007 0.16375 0.19396 0.21999 Eigenvalues --- 0.22201 0.23086 0.28492 0.28582 0.29212 Eigenvalues --- 0.37093 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37367 0.37437 Eigenvalues --- 0.52628 0.592191000.000001000.000001000.00000 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=-1.92019508D-02. Quartic linear search produced a step of 0.80846. Iteration 1 RMS(Cart)= 0.09256802 RMS(Int)= 0.05612485 Iteration 2 RMS(Cart)= 0.05632876 RMS(Int)= 0.01267740 Iteration 3 RMS(Cart)= 0.01395590 RMS(Int)= 0.00070544 Iteration 4 RMS(Cart)= 0.00042067 RMS(Int)= 0.00054211 Iteration 5 RMS(Cart)= 0.00000028 RMS(Int)= 0.00054211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03125 -0.00041 0.00169 -0.00176 -0.00007 2.03118 R2 2.02660 0.00069 -0.00082 0.00289 0.00207 2.02867 R3 2.50194 -0.00924 0.01473 -0.02732 -0.01259 2.48935 R4 2.03769 -0.00232 0.01044 -0.01535 -0.00491 2.03278 R5 2.86920 -0.00264 -0.01117 0.00183 -0.00934 2.85986 R6 2.04511 0.00069 -0.00092 0.00326 0.00234 2.04746 R7 2.04918 0.00108 -0.00077 0.00475 0.00398 2.05316 R8 2.95266 0.00168 -0.06167 0.07053 0.00886 2.96153 R9 2.05168 -0.00041 -0.00202 -0.00009 -0.00211 2.04957 R10 2.04777 0.00182 -0.00031 0.00795 0.00765 2.05542 R11 2.86933 -0.00110 -0.00543 0.00742 0.00198 2.87131 R12 2.04144 -0.00345 0.00201 -0.01580 -0.01379 2.02765 R13 2.54154 -0.02290 -0.05627 -0.02572 -0.08199 2.45955 R14 2.03171 -0.00062 -0.00548 0.00010 -0.00538 2.02633 R15 2.03571 -0.00067 -0.00654 0.00079 -0.00575 2.02996 A1 2.03900 -0.00095 -0.01012 -0.00137 -0.01150 2.02749 A2 2.12628 -0.00009 0.00790 -0.00462 0.00326 2.12954 A3 2.11790 0.00104 0.00222 0.00601 0.00821 2.12611 A4 2.08861 -0.00113 0.01105 -0.01308 -0.00206 2.08655 A5 2.14981 0.00459 0.00122 0.02153 0.02272 2.17253 A6 2.04371 -0.00345 -0.01245 -0.00764 -0.02013 2.02358 A7 1.90964 0.00002 0.03460 -0.03433 0.00008 1.90972 A8 1.89121 -0.00128 0.04939 -0.06450 -0.01596 1.87525 A9 2.01489 -0.00178 -0.09699 0.10601 0.00957 2.02447 A10 1.86120 -0.00022 -0.01798 0.01184 -0.00740 1.85380 A11 1.90200 0.00098 0.02794 -0.02970 -0.00115 1.90086 A12 1.87869 0.00240 0.00735 0.00518 0.01348 1.89217 A13 1.91296 0.00284 0.03763 -0.04301 -0.00468 1.90828 A14 1.89225 0.00096 0.00193 0.00000 0.00267 1.89493 A15 2.07637 -0.00709 -0.10046 0.07281 -0.02723 2.04915 A16 1.85006 -0.00091 -0.02220 0.01612 -0.00725 1.84280 A17 1.91521 0.00115 0.04235 -0.04733 -0.00499 1.91022 A18 1.80132 0.00357 0.04499 0.00151 0.04543 1.84674 A19 2.04159 -0.00265 0.00328 -0.00750 -0.00427 2.03732 A20 2.11774 0.00770 -0.00395 0.04536 0.04138 2.15913 A21 2.12360 -0.00506 0.00073 -0.03826 -0.03756 2.08604 A22 2.16267 -0.00381 -0.00147 -0.02885 -0.03116 2.13151 A23 2.09076 0.00387 -0.00079 0.03030 0.02867 2.11943 A24 2.02530 0.00022 0.00368 0.00379 0.00664 2.03194 D1 3.13829 0.00042 0.00348 0.01044 0.01395 -3.13095 D2 0.04739 0.00010 0.00841 -0.00893 -0.00054 0.04685 D3 -0.00054 0.00006 0.00580 -0.00416 0.00166 0.00112 D4 -3.09144 -0.00026 0.01073 -0.02354 -0.01283 -3.10427 D5 -0.44589 0.00173 -0.00254 0.08512 0.08179 -0.36410 D6 1.57699 0.00077 0.01821 0.04501 0.06440 1.64138 D7 -2.59848 0.00172 0.00238 0.07422 0.07616 -2.52232 D8 2.74517 0.00136 0.00171 0.06639 0.06733 2.81251 D9 -1.51513 0.00040 0.02246 0.02627 0.04994 -1.46519 D10 0.59259 0.00135 0.00663 0.05548 0.06170 0.65430 D11 -2.09988 0.00171 -0.00594 0.05839 0.05213 -2.04775 D12 2.17132 0.00074 -0.00057 0.06228 0.06179 2.23311 D13 0.12298 -0.00005 0.00666 0.01212 0.01806 0.14105 D14 2.02669 0.00220 -0.00450 0.05042 0.04592 2.07262 D15 0.01471 0.00123 0.00087 0.05431 0.05558 0.07029 D16 -2.03362 0.00044 0.00810 0.00416 0.01185 -2.02177 D17 0.01462 0.00069 -0.00128 0.04902 0.04807 0.06269 D18 -1.99737 -0.00029 0.00409 0.05291 0.05772 -1.93964 D19 2.23748 -0.00108 0.01132 0.00276 0.01400 2.25148 D20 0.54839 0.00149 -0.00144 0.09963 0.09785 0.64624 D21 -2.61674 0.00141 0.00146 0.08004 0.08103 -2.53571 D22 2.77020 0.00051 0.00913 0.05544 0.06387 2.83408 D23 -0.39493 0.00042 0.01202 0.03585 0.04705 -0.34788 D24 -1.54699 0.00167 0.01935 0.05539 0.07596 -1.47104 D25 1.57106 0.00159 0.02225 0.03580 0.05913 1.63019 D26 0.70730 -0.02354 -0.22975 -0.22493 -0.45479 0.25251 D27 -2.53969 -0.02026 -0.21414 -0.16266 -0.37688 -2.91657 D28 -2.45894 -0.02358 -0.22669 -0.24496 -0.47157 -2.93051 D29 0.57726 -0.02030 -0.21108 -0.18268 -0.39366 0.18360 Item Value Threshold Converged? Maximum Force 0.023581 0.000450 NO RMS Force 0.006477 0.000300 NO Maximum Displacement 0.561009 0.001800 NO RMS Displacement 0.131898 0.001200 NO Predicted change in Energy=-3.068187D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.899040 -3.618645 1.552234 2 1 0 -1.528289 -4.346526 0.853635 3 1 0 -2.121398 -3.979463 2.538550 4 6 0 -2.062013 -2.353782 1.222303 5 1 0 -2.426596 -1.656829 1.956106 6 6 0 -1.812130 -1.789869 -0.159672 7 1 0 -1.155237 -2.455378 -0.706930 8 1 0 -2.760301 -1.795629 -0.690131 9 6 0 -1.223810 -0.338300 -0.213128 10 1 0 -1.931381 0.317968 -0.708080 11 1 0 -0.339762 -0.345942 -0.846729 12 6 0 -0.786369 0.287895 1.100342 13 1 0 -0.327115 -0.365292 1.817091 14 6 0 -0.900800 1.556170 1.369385 15 1 0 -1.513323 2.210872 0.781180 16 1 0 -0.402295 1.997202 2.212538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074852 0.000000 3 H 1.073524 1.823582 0.000000 4 C 1.317305 2.095664 2.092576 0.000000 5 H 2.071268 3.042510 2.413922 1.075700 0.000000 6 C 2.506510 2.764752 3.488606 1.513371 2.207211 7 H 2.647688 2.480116 3.713414 2.134128 3.057089 8 H 3.015520 3.226166 3.949901 2.111053 2.670804 9 C 3.785908 4.158914 4.651394 2.612511 2.809054 10 H 4.539492 4.935478 5.389307 3.298741 3.353050 11 H 4.347063 4.506496 5.276061 3.358342 3.732182 12 C 4.086967 4.699912 4.696924 2.936086 2.684143 13 H 3.622900 4.268641 4.099048 2.705132 2.468848 14 C 5.273389 5.958319 5.787923 4.081394 3.604949 15 H 5.892925 6.557815 6.463618 4.618627 4.144107 16 H 5.849272 6.584631 6.227530 4.760913 4.185151 6 7 8 9 10 6 C 0.000000 7 H 1.083467 0.000000 8 H 1.086485 1.735449 0.000000 9 C 1.567173 2.174985 2.170747 0.000000 10 H 2.181273 2.879904 2.270401 1.084584 0.000000 11 H 2.173670 2.265891 2.825796 1.087681 1.730101 12 C 2.637598 3.305728 3.382790 1.519434 2.140642 13 H 2.853468 3.380078 3.775238 2.219591 3.068714 14 C 3.790055 4.524195 4.351311 2.489518 2.628898 15 H 4.120730 4.910863 4.446544 2.751498 2.444535 16 H 4.685821 5.377330 5.326467 3.466023 3.699722 11 12 13 14 15 11 H 0.000000 12 C 2.095779 0.000000 13 H 2.663921 1.072985 0.000000 14 C 2.973879 1.301538 2.054646 0.000000 15 H 3.250327 2.080424 3.019407 1.072289 0.000000 16 H 3.854004 2.075144 2.396540 1.074208 1.824507 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 -2.634137 -0.680860 -0.122975 2 1 0 -3.229341 -0.001358 -0.705483 3 1 0 -3.070863 -1.640963 0.076843 4 6 0 -1.433147 -0.359917 0.312814 5 1 0 -0.867722 -1.074489 0.884490 6 6 0 -0.779150 0.989159 0.106484 7 1 0 -1.251309 1.494596 -0.727484 8 1 0 -0.990785 1.591564 0.985556 9 6 0 0.771324 0.973205 -0.121127 10 1 0 1.258219 1.510783 0.685263 11 1 0 0.994649 1.536392 -1.024452 12 6 0 1.437839 -0.380246 -0.301699 13 1 0 0.887621 -1.119721 -0.851003 14 6 0 2.633107 -0.660214 0.130681 15 1 0 3.144150 -0.037021 0.837978 16 1 0 3.150368 -1.546548 -0.186773 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0248337 1.7682199 1.5255541 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7496455446 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) = -231.678800734 A.U. after 13 cycles Convg = 0.4960D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002054729 0.001390085 0.000207162 2 1 -0.000009881 0.000126413 -0.000164775 3 1 -0.000493548 0.000226130 -0.000179415 4 6 0.000522569 0.000709546 0.001133890 5 1 -0.001540861 -0.000167270 -0.000532956 6 6 -0.000024877 -0.000864896 -0.000968485 7 1 -0.000111859 -0.001378719 0.001245952 8 1 0.000142769 0.001702234 -0.000116355 9 6 -0.001830261 0.001353902 0.001178910 10 1 -0.000425346 0.000897086 0.002083291 11 1 -0.000951937 -0.002466331 0.000235458 12 6 -0.002518423 -0.022424198 -0.006712451 13 1 0.009381776 -0.001235792 -0.003932904 14 6 -0.003791607 0.019099857 0.008754932 15 1 0.006023177 0.003558114 -0.006070147 16 1 -0.006426422 -0.000526161 0.003837890 ------------------------------------------------------------------- Cartesian Forces: Max 0.022424198 RMS 0.005195190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023283325 RMS 0.003652300 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 6 7 Trust test= 8.93D-01 RLast= 9.06D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00237 0.00237 0.00241 0.01248 0.01257 Eigenvalues --- 0.02676 0.02680 0.02686 0.03288 0.03563 Eigenvalues --- 0.03709 0.04956 0.05203 0.09786 0.10470 Eigenvalues --- 0.13181 0.13403 0.15714 0.15922 0.15997 Eigenvalues --- 0.16002 0.16009 0.16418 0.19076 0.22003 Eigenvalues --- 0.22174 0.23228 0.28498 0.28592 0.29234 Eigenvalues --- 0.37113 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37414 0.37439 Eigenvalues --- 0.54526 0.620681000.000001000.000001000.00000 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=-5.54907027D-03. Quartic linear search produced a step of 0.33305. Iteration 1 RMS(Cart)= 0.15156612 RMS(Int)= 0.00680728 Iteration 2 RMS(Cart)= 0.01162569 RMS(Int)= 0.00023182 Iteration 3 RMS(Cart)= 0.00005781 RMS(Int)= 0.00022699 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03118 0.00002 -0.00002 0.00011 0.00008 2.03126 R2 2.02867 -0.00014 0.00069 -0.00116 -0.00047 2.02820 R3 2.48935 -0.00152 -0.00419 0.00414 -0.00005 2.48929 R4 2.03278 0.00005 -0.00163 0.00161 -0.00002 2.03276 R5 2.85986 -0.00052 -0.00311 0.00145 -0.00166 2.85820 R6 2.04746 0.00015 0.00078 -0.00090 -0.00012 2.04734 R7 2.05316 -0.00008 0.00133 -0.00206 -0.00073 2.05243 R8 2.96153 -0.00180 0.00295 -0.01279 -0.00984 2.95169 R9 2.04957 -0.00013 -0.00070 -0.00152 -0.00222 2.04735 R10 2.05542 -0.00089 0.00255 -0.00517 -0.00262 2.05280 R11 2.87131 -0.00343 0.00066 -0.01235 -0.01169 2.85963 R12 2.02765 0.00214 -0.00459 0.00870 0.00411 2.03176 R13 2.45955 0.02328 -0.02731 0.06254 0.03523 2.49478 R14 2.02633 0.00206 -0.00179 0.00666 0.00487 2.03120 R15 2.02996 -0.00019 -0.00191 -0.00125 -0.00316 2.02680 A1 2.02749 0.00034 -0.00383 0.00572 0.00185 2.02934 A2 2.12954 -0.00008 0.00109 -0.00118 -0.00014 2.12940 A3 2.12611 -0.00026 0.00274 -0.00438 -0.00169 2.12443 A4 2.08655 0.00027 -0.00069 0.00333 0.00264 2.08919 A5 2.17253 -0.00010 0.00757 -0.00802 -0.00046 2.17207 A6 2.02358 -0.00018 -0.00670 0.00448 -0.00224 2.02135 A7 1.90972 0.00076 0.00003 0.00254 0.00258 1.91230 A8 1.87525 0.00178 -0.00532 0.01367 0.00819 1.88344 A9 2.02447 -0.00475 0.00319 -0.03407 -0.03094 1.99352 A10 1.85380 -0.00016 -0.00247 0.01311 0.01055 1.86435 A11 1.90086 0.00210 -0.00038 0.01306 0.01262 1.91347 A12 1.89217 0.00059 0.00449 -0.00451 -0.00009 1.89208 A13 1.90828 0.00227 -0.00156 0.00770 0.00540 1.91367 A14 1.89493 0.00038 0.00089 -0.00293 -0.00153 1.89340 A15 2.04915 -0.00637 -0.00907 -0.04284 -0.05225 1.99689 A16 1.84280 0.00015 -0.00242 0.02463 0.02201 1.86481 A17 1.91022 0.00118 -0.00166 -0.00012 -0.00263 1.90759 A18 1.84674 0.00298 0.01513 0.02089 0.03595 1.88270 A19 2.03732 -0.00310 -0.00142 -0.01727 -0.01871 2.01861 A20 2.15913 0.00190 0.01378 0.00136 0.01513 2.17425 A21 2.08604 0.00120 -0.01251 0.01586 0.00334 2.08938 A22 2.13151 0.00020 -0.01038 0.00490 -0.00603 2.12548 A23 2.11943 0.00104 0.00955 0.00284 0.01183 2.13126 A24 2.03194 -0.00121 0.00221 -0.00729 -0.00564 2.02631 D1 -3.13095 -0.00005 0.00465 -0.00780 -0.00315 -3.13409 D2 0.04685 -0.00001 -0.00018 -0.00082 -0.00101 0.04584 D3 0.00112 0.00039 0.00055 0.01240 0.01296 0.01408 D4 -3.10427 0.00042 -0.00427 0.01938 0.01510 -3.08917 D5 -0.36410 0.00066 0.02724 0.10993 0.13718 -0.22693 D6 1.64138 0.00181 0.02145 0.13395 0.15544 1.79682 D7 -2.52232 0.00077 0.02536 0.11584 0.14114 -2.38118 D8 2.81251 0.00069 0.02243 0.11670 0.13915 2.95166 D9 -1.46519 0.00184 0.01663 0.14072 0.15741 -1.30778 D10 0.65430 0.00080 0.02055 0.12260 0.14311 0.79741 D11 -2.04775 0.00154 0.01736 0.09491 0.11208 -1.93567 D12 2.23311 -0.00005 0.02058 0.06320 0.08381 2.31691 D13 0.14105 0.00008 0.00602 0.06733 0.07330 0.21434 D14 2.07262 0.00232 0.01529 0.10607 0.12128 2.19389 D15 0.07029 0.00073 0.01851 0.07436 0.09300 0.16329 D16 -2.02177 0.00087 0.00395 0.07849 0.08250 -1.93927 D17 0.06269 0.00109 0.01601 0.08609 0.10201 0.16470 D18 -1.93964 -0.00050 0.01922 0.05438 0.07374 -1.86590 D19 2.25148 -0.00037 0.00466 0.05851 0.06323 2.31471 D20 0.64624 0.00089 0.03259 0.11462 0.14675 0.79299 D21 -2.53571 0.00089 0.02699 0.11363 0.14015 -2.39556 D22 2.83408 -0.00003 0.02127 0.09085 0.11221 2.94629 D23 -0.34788 -0.00003 0.01567 0.08986 0.10561 -0.24227 D24 -1.47104 0.00219 0.02530 0.12986 0.15553 -1.31551 D25 1.63019 0.00220 0.01969 0.12887 0.14893 1.77912 D26 0.25251 -0.00769 -0.15147 -0.04760 -0.19907 0.05344 D27 -2.91657 -0.00637 -0.12552 -0.02755 -0.15308 -3.06965 D28 -2.93051 -0.00778 -0.15705 -0.04934 -0.20638 -3.13689 D29 0.18360 -0.00646 -0.13111 -0.02930 -0.16040 0.02320 Item Value Threshold Converged? Maximum Force 0.023283 0.000450 NO RMS Force 0.003652 0.000300 NO Maximum Displacement 0.392390 0.001800 NO RMS Displacement 0.156056 0.001200 NO Predicted change in Energy=-5.881767D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.838923 -3.478857 1.628382 2 1 0 -1.346538 -4.209258 1.012368 3 1 0 -2.100084 -3.792858 2.620915 4 6 0 -2.114394 -2.267531 1.190178 5 1 0 -2.602226 -1.563470 1.840888 6 6 0 -1.833885 -1.781386 -0.214318 7 1 0 -1.179745 -2.483373 -0.717392 8 1 0 -2.772475 -1.779344 -0.760809 9 6 0 -1.218744 -0.347397 -0.285173 10 1 0 -1.941545 0.338389 -0.710654 11 1 0 -0.369663 -0.369961 -0.962362 12 6 0 -0.738401 0.193497 1.043972 13 1 0 -0.163022 -0.488627 1.643652 14 6 0 -0.936836 1.428549 1.466047 15 1 0 -1.510128 2.136521 0.895568 16 1 0 -0.523250 1.789558 2.387433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074896 0.000000 3 H 1.073276 1.824457 0.000000 4 C 1.317276 2.095595 2.091371 0.000000 5 H 2.072799 3.043581 2.414696 1.075688 0.000000 6 C 2.505390 2.763481 3.486463 1.512492 2.204928 7 H 2.632140 2.449197 3.702171 2.135176 3.068300 8 H 3.077028 3.328954 3.992795 2.116070 2.616183 9 C 3.721876 4.076017 4.592745 2.581815 2.813004 10 H 4.478057 4.899380 5.309584 3.230149 3.250221 11 H 4.305336 4.426516 5.248853 3.358316 3.777170 12 C 3.877998 4.444668 4.497994 2.823365 2.682508 13 H 3.427879 3.955038 3.952872 2.679178 2.672809 14 C 4.992269 5.670851 5.472655 3.888928 3.444737 15 H 5.672530 6.348961 6.203419 4.455066 3.971932 16 H 5.483006 6.209219 5.805539 4.519417 3.982920 6 7 8 9 10 6 C 0.000000 7 H 1.083406 0.000000 8 H 1.086098 1.741933 0.000000 9 C 1.561968 2.179616 2.165822 0.000000 10 H 2.179768 2.922794 2.275468 1.083410 0.000000 11 H 2.166942 2.276566 2.792936 1.086293 1.742392 12 C 2.585255 3.234628 3.359582 1.513249 2.132430 13 H 2.813372 3.253808 3.775796 2.203375 3.064287 14 C 3.732561 4.486596 4.314978 2.510026 2.633612 15 H 4.084931 4.904509 4.435212 2.765665 2.449356 16 H 4.608527 5.322487 5.263792 3.491864 3.703457 11 12 13 14 15 11 H 0.000000 12 C 2.116325 0.000000 13 H 2.616886 1.075161 0.000000 14 C 3.074654 1.320181 2.075065 0.000000 15 H 3.321900 2.095931 3.043965 1.074864 0.000000 16 H 3.988514 2.097281 2.423448 1.072536 1.822079 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 -2.487786 -0.764912 -0.152562 2 1 0 -3.056194 -0.175104 -0.848580 3 1 0 -2.890549 -1.728935 0.093128 4 6 0 -1.363090 -0.328829 0.376690 5 1 0 -0.820382 -0.953100 1.064337 6 6 0 -0.773959 1.041342 0.125322 7 1 0 -1.280024 1.505751 -0.712527 8 1 0 -0.977671 1.657463 0.996244 9 6 0 0.767332 1.039517 -0.127986 10 1 0 1.274392 1.506336 0.707925 11 1 0 0.973393 1.650511 -1.002204 12 6 0 1.359824 -0.331775 -0.369715 13 1 0 0.814715 -0.961122 -1.049971 14 6 0 2.495276 -0.759624 0.150450 15 1 0 3.064918 -0.160011 0.836966 16 1 0 2.911813 -1.716104 -0.098505 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0692961 1.9353081 1.6267664 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 217.3359098123 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) = -231.684345912 A.U. after 13 cycles Convg = 0.3798D-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 0.000489416 0.001299390 -0.000097394 2 1 -0.000082660 0.000163491 -0.000073361 3 1 0.000495259 0.000147769 0.000307289 4 6 -0.002008856 -0.002411212 -0.000409798 5 1 -0.000741091 -0.000208951 -0.000622997 6 6 -0.000674052 -0.001871251 0.000713535 7 1 -0.000091828 -0.000890667 0.001127328 8 1 0.000266976 0.000258439 -0.000507133 9 6 0.000066952 0.003097452 0.000804136 10 1 0.000195111 0.000727370 0.000580956 11 1 -0.000426664 -0.000285403 -0.000259531 12 6 0.002472079 0.005190454 0.000594568 13 1 0.000900642 0.000128949 -0.000246010 14 6 -0.000250405 -0.004337383 -0.002999307 15 1 -0.000072179 -0.000054428 -0.000143926 16 1 -0.000538701 -0.000954019 0.001231645 ------------------------------------------------------------------- Cartesian Forces: Max 0.005190454 RMS 0.001419077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005482813 RMS 0.001066810 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 7 8 Trust test= 9.43D-01 RLast= 6.74D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00217 0.00237 0.00247 0.01258 0.01266 Eigenvalues --- 0.02679 0.02684 0.02693 0.03594 0.03769 Eigenvalues --- 0.03838 0.05062 0.05261 0.09469 0.09994 Eigenvalues --- 0.12981 0.13111 0.15823 0.15924 0.15996 Eigenvalues --- 0.16005 0.16051 0.16412 0.19453 0.22031 Eigenvalues --- 0.22155 0.23262 0.28498 0.28608 0.29641 Eigenvalues --- 0.37107 0.37227 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37392 0.37463 Eigenvalues --- 0.55239 0.646671000.000001000.000001000.00000 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=-2.86444907D-03. Quartic linear search produced a step of 0.23023. Iteration 1 RMS(Cart)= 0.17609437 RMS(Int)= 0.01160403 Iteration 2 RMS(Cart)= 0.01954913 RMS(Int)= 0.00014442 Iteration 3 RMS(Cart)= 0.00018324 RMS(Int)= 0.00010139 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03126 -0.00011 0.00002 0.00002 0.00004 2.03130 R2 2.02820 0.00012 -0.00011 0.00027 0.00016 2.02836 R3 2.48929 -0.00125 -0.00001 -0.00112 -0.00113 2.48816 R4 2.03276 -0.00018 -0.00001 0.00075 0.00075 2.03350 R5 2.85820 -0.00017 -0.00038 -0.00102 -0.00140 2.85680 R6 2.04734 0.00000 -0.00003 0.00015 0.00012 2.04746 R7 2.05243 0.00002 -0.00017 0.00026 0.00009 2.05252 R8 2.95169 0.00417 -0.00226 0.01334 0.01107 2.96277 R9 2.04735 0.00010 -0.00051 0.00084 0.00033 2.04768 R10 2.05280 -0.00017 -0.00060 -0.00027 -0.00087 2.05193 R11 2.85963 -0.00059 -0.00269 -0.00163 -0.00432 2.85531 R12 2.03176 0.00026 0.00095 0.00137 0.00231 2.03407 R13 2.49478 -0.00548 0.00811 -0.01521 -0.00710 2.48768 R14 2.03120 0.00008 0.00112 -0.00030 0.00082 2.03202 R15 2.02680 0.00053 -0.00073 0.00165 0.00092 2.02772 A1 2.02934 0.00010 0.00042 -0.00056 -0.00017 2.02917 A2 2.12940 -0.00022 -0.00003 -0.00031 -0.00037 2.12903 A3 2.12443 0.00012 -0.00039 0.00096 0.00054 2.12497 A4 2.08919 0.00018 0.00061 0.00267 0.00317 2.09236 A5 2.17207 0.00032 -0.00011 0.00088 0.00067 2.17274 A6 2.02135 -0.00048 -0.00051 -0.00270 -0.00331 2.01804 A7 1.91230 -0.00087 0.00059 -0.00248 -0.00189 1.91042 A8 1.88344 -0.00081 0.00189 -0.00194 -0.00009 1.88335 A9 1.99352 0.00186 -0.00712 0.00885 0.00171 1.99523 A10 1.86435 0.00027 0.00243 -0.00322 -0.00081 1.86354 A11 1.91347 -0.00021 0.00290 0.00073 0.00362 1.91709 A12 1.89208 -0.00033 -0.00002 -0.00276 -0.00279 1.88929 A13 1.91367 -0.00027 0.00124 0.00236 0.00346 1.91713 A14 1.89340 -0.00014 -0.00035 -0.00251 -0.00277 1.89063 A15 1.99689 0.00123 -0.01203 0.00977 -0.00233 1.99456 A16 1.86481 0.00015 0.00507 -0.00603 -0.00101 1.86380 A17 1.90759 -0.00025 -0.00061 0.00514 0.00437 1.91196 A18 1.88270 -0.00079 0.00828 -0.01010 -0.00186 1.88083 A19 2.01861 0.00029 -0.00431 0.00454 -0.00009 2.01852 A20 2.17425 -0.00053 0.00348 -0.00602 -0.00286 2.17139 A21 2.08938 0.00027 0.00077 0.00346 0.00390 2.09327 A22 2.12548 0.00036 -0.00139 0.00515 0.00348 2.12896 A23 2.13126 -0.00101 0.00272 -0.00951 -0.00706 2.12420 A24 2.02631 0.00066 -0.00130 0.00511 0.00353 2.02984 D1 -3.13409 0.00017 -0.00072 0.01347 0.01277 -3.12132 D2 0.04584 -0.00025 -0.00023 -0.01436 -0.01462 0.03122 D3 0.01408 -0.00030 0.00298 -0.00389 -0.00088 0.01320 D4 -3.08917 -0.00072 0.00348 -0.03172 -0.02827 -3.11744 D5 -0.22693 0.00125 0.03158 0.14250 0.17407 -0.05286 D6 1.79682 0.00067 0.03579 0.13628 0.17205 1.96887 D7 -2.38118 0.00086 0.03249 0.13707 0.16954 -2.21164 D8 2.95166 0.00084 0.03204 0.11555 0.14761 3.09926 D9 -1.30778 0.00026 0.03624 0.10933 0.14559 -1.16219 D10 0.79741 0.00045 0.03295 0.11012 0.14308 0.94048 D11 -1.93567 0.00070 0.02580 0.14471 0.17047 -1.76520 D12 2.31691 0.00076 0.01929 0.15204 0.17134 2.48826 D13 0.21434 0.00106 0.01688 0.16037 0.17723 0.39157 D14 2.19389 0.00067 0.02792 0.14100 0.16890 2.36280 D15 0.16329 0.00072 0.02141 0.14833 0.16977 0.33306 D16 -1.93927 0.00102 0.01899 0.15666 0.17565 -1.76362 D17 0.16470 0.00064 0.02349 0.14600 0.16947 0.33416 D18 -1.86590 0.00070 0.01698 0.15333 0.17034 -1.69557 D19 2.31471 0.00100 0.01456 0.16166 0.17622 2.49093 D20 0.79299 0.00031 0.03379 0.10440 0.13812 0.93111 D21 -2.39556 0.00098 0.03227 0.15379 0.18594 -2.20962 D22 2.94629 0.00065 0.02584 0.11850 0.14437 3.09066 D23 -0.24227 0.00131 0.02432 0.16788 0.19220 -0.05007 D24 -1.31551 0.00026 0.03581 0.10856 0.14447 -1.17104 D25 1.77912 0.00093 0.03429 0.15795 0.19229 1.97142 D26 0.05344 -0.00034 -0.04583 0.00406 -0.04180 0.01164 D27 -3.06965 -0.00148 -0.03525 -0.04669 -0.08196 3.13158 D28 -3.13689 0.00035 -0.04752 0.05533 0.00784 -3.12905 D29 0.02320 -0.00079 -0.03693 0.00458 -0.03232 -0.00912 Item Value Threshold Converged? Maximum Force 0.005483 0.000450 NO RMS Force 0.001067 0.000300 NO Maximum Displacement 0.521528 0.001800 NO RMS Displacement 0.184815 0.001200 NO Predicted change in Energy=-2.233686D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.828176 -3.338227 1.708214 2 1 0 -1.161886 -4.021824 1.214052 3 1 0 -2.147812 -3.615929 2.694530 4 6 0 -2.225332 -2.218455 1.140752 5 1 0 -2.878207 -1.549458 1.673810 6 6 0 -1.838484 -1.781403 -0.253782 7 1 0 -1.150231 -2.501601 -0.679844 8 1 0 -2.732848 -1.800130 -0.869799 9 6 0 -1.219106 -0.343184 -0.331128 10 1 0 -1.966642 0.361150 -0.676470 11 1 0 -0.428520 -0.351522 -1.075397 12 6 0 -0.623993 0.147682 0.968065 13 1 0 0.098702 -0.505617 1.425796 14 6 0 -0.935149 1.289627 1.544362 15 1 0 -1.660618 1.961624 1.122007 16 1 0 -0.491558 1.591719 2.473525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074916 0.000000 3 H 1.073361 1.824450 0.000000 4 C 1.316676 2.094858 2.091212 0.000000 5 H 2.074475 3.044624 2.417778 1.076083 0.000000 6 C 2.504644 2.762574 3.486218 1.511751 2.202370 7 H 2.619613 2.428591 3.690974 2.133209 3.071183 8 H 3.135336 3.427285 4.042751 2.115392 2.560061 9 C 3.674258 3.990395 4.552797 2.587578 2.868360 10 H 4.403554 4.840679 5.216668 3.166004 3.163098 11 H 4.316010 4.387542 5.274909 3.409588 3.872229 12 C 3.761574 4.211249 4.412195 2.862291 2.908580 13 H 3.437484 3.741340 4.041107 2.901068 3.164348 14 C 4.716077 5.326540 5.182462 3.759536 3.442765 15 H 5.334804 6.004903 5.815435 4.218094 3.756954 16 H 5.164942 5.792019 5.469152 4.393141 4.025249 6 7 8 9 10 6 C 0.000000 7 H 1.083470 0.000000 8 H 1.086146 1.741500 0.000000 9 C 1.567828 2.187490 2.168933 0.000000 10 H 2.187607 2.976892 2.301212 1.083586 0.000000 11 H 2.169703 2.302210 2.729591 1.085832 1.741512 12 C 2.586362 3.164053 3.408663 1.510964 2.133723 13 H 2.863792 3.158719 3.868229 2.202223 3.071881 14 C 3.671589 4.400768 4.313525 2.502832 2.618806 15 H 3.991827 4.840200 4.389506 2.760195 2.426868 16 H 4.542067 5.208921 5.263633 3.484143 3.689531 11 12 13 14 15 11 H 0.000000 12 C 2.112617 0.000000 13 H 2.560795 1.076385 0.000000 14 C 3.132599 1.316425 2.075044 0.000000 15 H 3.420131 2.094917 3.045452 1.075300 0.000000 16 H 4.046604 2.090261 2.417636 1.073022 1.824865 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 2.351420 -0.845664 0.189608 2 1 0 2.811336 -0.389292 1.047307 3 1 0 2.744561 -1.798634 -0.109374 4 6 0 1.356196 -0.273511 -0.455223 5 1 0 0.908345 -0.769370 -1.298732 6 6 0 0.774965 1.077891 -0.106982 7 1 0 1.267041 1.465480 0.777067 8 1 0 1.006715 1.760520 -0.919400 9 6 0 -0.778366 1.077244 0.105730 10 1 0 -1.270912 1.463495 -0.778785 11 1 0 -1.012024 1.759120 0.917814 12 6 0 -1.356763 -0.273652 0.457225 13 1 0 -0.902116 -0.771132 1.296519 14 6 0 -2.349484 -0.848699 -0.188377 15 1 0 -2.819944 -0.386670 -1.037769 16 1 0 -2.720803 -1.815168 0.093468 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3063170 2.0723916 1.7143834 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 218.0661454807 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) = -231.686511718 A.U. after 12 cycles Convg = 0.9707D-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 0.000471383 0.000925041 0.000309237 2 1 -0.000559050 -0.000084116 -0.000341041 3 1 0.000069044 0.000046272 0.000066466 4 6 0.000078366 0.001547840 -0.000108341 5 1 -0.000106046 -0.000500482 -0.000287903 6 6 -0.000183722 -0.001067426 0.000386804 7 1 0.000955222 -0.000092158 0.001328091 8 1 0.000822841 0.000591710 -0.001438818 9 6 0.001316117 0.001482298 -0.000587881 10 1 -0.000607081 0.000150414 0.001596535 11 1 -0.001139350 -0.000943278 -0.001896658 12 6 -0.000910262 -0.001974689 0.000647574 13 1 -0.000387430 0.000493980 -0.000210810 14 6 -0.001238268 -0.001067996 0.000971158 15 1 0.000381707 -0.000317672 -0.000026509 16 1 0.001036529 0.000810261 -0.000407905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001974689 RMS 0.000864001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003439709 RMS 0.000892336 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 8 9 Trust test= 9.70D-01 RLast= 7.74D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00090 0.00237 0.00402 0.01257 0.01325 Eigenvalues --- 0.02658 0.02684 0.02952 0.03623 0.03764 Eigenvalues --- 0.04003 0.05225 0.05264 0.09479 0.10014 Eigenvalues --- 0.12994 0.13160 0.15897 0.15929 0.15999 Eigenvalues --- 0.16006 0.16162 0.16418 0.21169 0.22120 Eigenvalues --- 0.22168 0.23834 0.28512 0.28606 0.32001 Eigenvalues --- 0.37128 0.37227 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37242 0.37441 0.37508 Eigenvalues --- 0.55149 0.647691000.000001000.000001000.00000 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=-3.60870528D-03. Quartic linear search produced a step of 1.08427. Iteration 1 RMS(Cart)= 0.23792921 RMS(Int)= 0.07027476 Iteration 2 RMS(Cart)= 0.13255256 RMS(Int)= 0.00590874 Iteration 3 RMS(Cart)= 0.01174844 RMS(Int)= 0.00014590 Iteration 4 RMS(Cart)= 0.00005637 RMS(Int)= 0.00014430 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03130 -0.00014 0.00004 -0.00079 -0.00075 2.03055 R2 2.02836 0.00003 0.00017 0.00008 0.00025 2.02861 R3 2.48816 -0.00075 -0.00123 -0.00184 -0.00307 2.48508 R4 2.03350 -0.00039 0.00081 -0.00156 -0.00075 2.03275 R5 2.85680 -0.00088 -0.00152 -0.00523 -0.00675 2.85005 R6 2.04746 0.00015 0.00013 0.00019 0.00032 2.04778 R7 2.05252 0.00013 0.00010 0.00009 0.00019 2.05271 R8 2.96277 -0.00187 0.01201 -0.01617 -0.00416 2.95860 R9 2.04768 0.00001 0.00036 -0.00063 -0.00027 2.04741 R10 2.05193 0.00048 -0.00094 0.00147 0.00053 2.05245 R11 2.85531 -0.00027 -0.00468 -0.00253 -0.00721 2.84810 R12 2.03407 -0.00065 0.00251 -0.00267 -0.00016 2.03391 R13 2.48768 -0.00031 -0.00770 -0.00049 -0.00819 2.47949 R14 2.03202 -0.00045 0.00089 -0.00179 -0.00090 2.03112 R15 2.02772 0.00030 0.00100 0.00074 0.00174 2.02946 A1 2.02917 0.00014 -0.00018 0.00212 0.00190 2.03107 A2 2.12903 -0.00027 -0.00040 -0.00313 -0.00357 2.12546 A3 2.12497 0.00013 0.00058 0.00113 0.00169 2.12665 A4 2.09236 -0.00012 0.00344 -0.00127 0.00192 2.09428 A5 2.17274 0.00007 0.00073 0.00160 0.00208 2.17482 A6 2.01804 0.00005 -0.00359 -0.00030 -0.00414 2.01390 A7 1.91042 0.00097 -0.00204 0.00540 0.00331 1.91373 A8 1.88335 0.00159 -0.00010 0.01439 0.01416 1.89751 A9 1.99523 -0.00311 0.00185 -0.03532 -0.03352 1.96171 A10 1.86354 -0.00010 -0.00088 0.00906 0.00809 1.87163 A11 1.91709 0.00078 0.00392 0.00705 0.01090 1.92799 A12 1.88929 0.00006 -0.00303 0.00237 -0.00063 1.88866 A13 1.91713 0.00097 0.00375 0.00639 0.01005 1.92718 A14 1.89063 -0.00022 -0.00300 0.00042 -0.00245 1.88818 A15 1.99456 -0.00344 -0.00253 -0.03890 -0.04149 1.95307 A16 1.86380 -0.00016 -0.00109 0.00991 0.00866 1.87246 A17 1.91196 0.00086 0.00474 0.00114 0.00573 1.91769 A18 1.88083 0.00219 -0.00202 0.02451 0.02226 1.90310 A19 2.01852 -0.00015 -0.00010 -0.00351 -0.00402 2.01450 A20 2.17139 0.00055 -0.00310 0.00595 0.00243 2.17383 A21 2.09327 -0.00040 0.00423 -0.00242 0.00139 2.09467 A22 2.12896 -0.00031 0.00377 -0.00371 -0.00026 2.12870 A23 2.12420 0.00031 -0.00766 0.00561 -0.00237 2.12183 A24 2.02984 0.00003 0.00383 -0.00069 0.00282 2.03265 D1 -3.12132 -0.00051 0.01385 -0.02490 -0.01100 -3.13232 D2 0.03122 -0.00055 -0.01585 -0.02777 -0.04367 -0.01245 D3 0.01320 -0.00007 -0.00095 -0.00381 -0.00471 0.00850 D4 -3.11744 -0.00011 -0.03065 -0.00668 -0.03738 3.12837 D5 -0.05286 -0.00048 0.18873 -0.00385 0.18485 0.13198 D6 1.96887 0.00079 0.18655 0.01766 0.20425 2.17313 D7 -2.21164 0.00000 0.18382 0.00832 0.19202 -2.01962 D8 3.09926 -0.00052 0.16004 -0.00659 0.15349 -3.03043 D9 -1.16219 0.00075 0.15786 0.01491 0.17290 -0.98929 D10 0.94048 -0.00004 0.15513 0.00557 0.16066 1.10115 D11 -1.76520 0.00099 0.18484 0.20598 0.39076 -1.37444 D12 2.48826 0.00078 0.18578 0.19040 0.37621 2.86446 D13 0.39157 0.00036 0.19216 0.18398 0.37602 0.76759 D14 2.36280 0.00139 0.18314 0.21920 0.40234 2.76514 D15 0.33306 0.00118 0.18408 0.20362 0.38779 0.72086 D16 -1.76362 0.00076 0.19046 0.19720 0.38760 -1.37601 D17 0.33416 0.00105 0.18375 0.20320 0.38697 0.72113 D18 -1.69557 0.00084 0.18469 0.18761 0.37242 -1.32315 D19 2.49093 0.00042 0.19107 0.18120 0.37223 2.86316 D20 0.93111 0.00016 0.14976 0.02314 0.17279 1.10390 D21 -2.20962 -0.00014 0.20161 -0.00814 0.19329 -2.01633 D22 3.09066 -0.00040 0.15654 0.00412 0.16065 -3.03187 D23 -0.05007 -0.00069 0.20839 -0.02716 0.18116 0.13109 D24 -1.17104 0.00107 0.15664 0.02994 0.18680 -0.98424 D25 1.97142 0.00077 0.20850 -0.00134 0.20730 2.17872 D26 0.01164 0.00003 -0.04532 -0.00843 -0.05380 -0.04215 D27 3.13158 0.00131 -0.08886 0.06074 -0.02817 3.10340 D28 -3.12905 -0.00028 0.00850 -0.04096 -0.03241 3.12173 D29 -0.00912 0.00100 -0.03504 0.02820 -0.00679 -0.01591 Item Value Threshold Converged? Maximum Force 0.003440 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.800497 0.001800 NO RMS Displacement 0.339750 0.001200 NO Predicted change in Energy=-2.714914D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.855544 -3.039250 1.849134 2 1 0 -0.974870 -3.602864 1.601452 3 1 0 -2.298270 -3.242332 2.805762 4 6 0 -2.362378 -2.148628 1.024957 5 1 0 -3.240447 -1.594385 1.305860 6 6 0 -1.783362 -1.802622 -0.323978 7 1 0 -0.977107 -2.486830 -0.560792 8 1 0 -2.552700 -1.938183 -1.078745 9 6 0 -1.282859 -0.320907 -0.396059 10 1 0 -2.118547 0.353880 -0.537948 11 1 0 -0.637889 -0.222863 -1.264415 12 6 0 -0.510468 0.072217 0.836969 13 1 0 0.401336 -0.474455 1.004852 14 6 0 -0.891016 0.992195 1.691608 15 1 0 -1.786037 1.569140 1.545612 16 1 0 -0.319704 1.210341 2.574425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074520 0.000000 3 H 1.073492 1.825303 0.000000 4 C 1.315049 2.091011 2.090828 0.000000 5 H 2.073822 3.042072 2.419324 1.075684 0.000000 6 C 2.501374 2.757138 3.483269 1.508180 2.196094 7 H 2.623845 2.433277 3.694582 2.132595 3.066522 8 H 3.204816 3.527629 4.105475 2.122751 2.505501 9 C 3.571869 3.854368 4.451678 2.554450 2.889711 10 H 4.157001 4.641212 4.913800 2.960519 2.907581 11 H 4.371374 4.444228 5.332954 3.453065 3.906494 12 C 3.537646 3.782370 4.249543 2.897769 3.232679 13 H 3.519161 3.469411 4.265242 3.231312 3.821967 14 C 4.148214 4.596708 4.599230 3.531869 3.515541 15 H 4.618898 5.235526 5.000062 3.798033 3.490083 16 H 4.576448 4.954075 4.877964 4.225641 4.243405 6 7 8 9 10 6 C 0.000000 7 H 1.083637 0.000000 8 H 1.086246 1.746935 0.000000 9 C 1.565624 2.193592 2.166596 0.000000 10 H 2.192859 3.061542 2.394682 1.083440 0.000000 11 H 2.166142 2.394933 2.577459 1.086112 1.747207 12 C 2.546190 2.953001 3.447083 1.507148 2.134397 13 H 2.881444 2.898448 3.900026 2.196052 3.068580 14 C 3.559476 4.145399 4.361555 2.497225 2.623966 15 H 3.855406 4.641358 4.447060 2.756003 2.434881 16 H 4.429558 4.891916 5.314614 3.477954 3.695433 11 12 13 14 15 11 H 0.000000 12 C 2.125823 0.000000 13 H 2.508558 1.076300 0.000000 14 C 3.206012 1.312091 2.071924 0.000000 15 H 3.525021 2.090462 3.041925 1.074823 0.000000 16 H 4.109989 2.085778 2.412882 1.073942 1.826835 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 2.067262 -0.996286 0.227576 2 1 0 2.288018 -0.804244 1.261490 3 1 0 2.453515 -1.910950 -0.180571 4 6 0 1.361465 -0.156374 -0.497513 5 1 0 1.150235 -0.381514 -1.527945 6 6 0 0.776020 1.135494 0.015260 7 1 0 1.135784 1.325244 1.019667 8 1 0 1.126867 1.950287 -0.611597 9 6 0 -0.789323 1.134349 -0.014436 10 1 0 -1.148476 1.324560 -1.018763 11 1 0 -1.140845 1.947868 0.613463 12 6 0 -1.360379 -0.163366 0.496764 13 1 0 -1.146106 -0.388332 1.527249 14 6 0 -2.055801 -1.007236 -0.228394 15 1 0 -2.303146 -0.806084 -1.254845 16 1 0 -2.411310 -1.936309 0.176315 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3859611 2.4114818 1.8894033 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 220.4703824451 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) = -231.689186924 A.U. after 13 cycles Convg = 0.4923D-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 -0.001170292 -0.001317252 0.000183148 2 1 0.000096066 -0.000185453 0.000098570 3 1 0.000103224 -0.000120230 -0.000162846 4 6 -0.000042676 0.001650783 -0.000388523 5 1 -0.000208275 0.000093328 0.000729798 6 6 -0.002080664 0.001389999 -0.000219293 7 1 0.002078267 0.001649241 0.000791307 8 1 0.001222457 0.000103309 -0.001623083 9 6 0.002084444 -0.002317410 -0.000479532 10 1 -0.001833886 -0.001296139 0.001374019 11 1 -0.001310513 -0.000166898 -0.001312404 12 6 0.001322692 -0.003377981 -0.003231731 13 1 -0.000676942 -0.000663868 0.001106234 14 6 0.001057049 0.004289900 0.003041793 15 1 -0.000500073 -0.000871047 0.000747909 16 1 -0.000140878 0.001139718 -0.000655365 ------------------------------------------------------------------- Cartesian Forces: Max 0.004289900 RMS 0.001464728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005117148 RMS 0.001278212 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 9 10 Trust test= 9.85D-01 RLast= 1.32D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00060 0.00238 0.00566 0.01284 0.01407 Eigenvalues --- 0.02670 0.02688 0.02946 0.03732 0.03972 Eigenvalues --- 0.04182 0.05319 0.05395 0.09187 0.10139 Eigenvalues --- 0.12783 0.12921 0.15922 0.15973 0.16000 Eigenvalues --- 0.16006 0.16166 0.16463 0.21625 0.22092 Eigenvalues --- 0.22138 0.26806 0.28553 0.28992 0.31775 Eigenvalues --- 0.37119 0.37227 0.37229 0.37230 0.37230 Eigenvalues --- 0.37231 0.37234 0.37247 0.37452 0.37472 Eigenvalues --- 0.55328 0.655311000.000001000.000001000.00000 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=-2.34972035D-03. Quartic linear search produced a step of 0.25338. Iteration 1 RMS(Cart)= 0.12522005 RMS(Int)= 0.02549604 Iteration 2 RMS(Cart)= 0.04573635 RMS(Int)= 0.00072613 Iteration 3 RMS(Cart)= 0.00127692 RMS(Int)= 0.00004725 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00004725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03055 0.00015 -0.00019 0.00042 0.00023 2.03077 R2 2.02861 -0.00016 0.00006 -0.00035 -0.00029 2.02832 R3 2.48508 0.00080 -0.00078 0.00135 0.00057 2.48565 R4 2.03275 0.00041 -0.00019 0.00132 0.00113 2.03388 R5 2.85005 0.00085 -0.00171 0.00217 0.00046 2.85050 R6 2.04778 0.00033 0.00008 0.00075 0.00083 2.04861 R7 2.05271 0.00025 0.00005 0.00054 0.00059 2.05330 R8 2.95860 -0.00312 -0.00106 -0.00540 -0.00645 2.95215 R9 2.04741 0.00043 -0.00007 0.00113 0.00106 2.04847 R10 2.05245 0.00026 0.00013 0.00024 0.00037 2.05283 R11 2.84810 0.00150 -0.00183 0.00337 0.00154 2.84964 R12 2.03391 -0.00006 -0.00004 0.00068 0.00064 2.03455 R13 2.47949 0.00512 -0.00208 0.00507 0.00300 2.48249 R14 2.03112 -0.00015 -0.00023 -0.00018 -0.00041 2.03072 R15 2.02946 -0.00038 0.00044 -0.00052 -0.00008 2.02938 A1 2.03107 -0.00020 0.00048 -0.00126 -0.00078 2.03029 A2 2.12546 0.00014 -0.00090 0.00090 0.00000 2.12545 A3 2.12665 0.00005 0.00043 0.00036 0.00078 2.12744 A4 2.09428 -0.00082 0.00049 -0.00237 -0.00196 2.09231 A5 2.17482 0.00046 0.00053 0.00127 0.00172 2.17654 A6 2.01390 0.00037 -0.00105 0.00155 0.00042 2.01432 A7 1.91373 0.00045 0.00084 0.00858 0.00941 1.92313 A8 1.89751 -0.00024 0.00359 0.00467 0.00822 1.90573 A9 1.96171 0.00269 -0.00849 0.01146 0.00298 1.96469 A10 1.87163 0.00077 0.00205 0.00141 0.00327 1.87490 A11 1.92799 -0.00227 0.00276 -0.01385 -0.01114 1.91685 A12 1.88866 -0.00148 -0.00016 -0.01271 -0.01290 1.87576 A13 1.92718 -0.00241 0.00255 -0.01305 -0.01058 1.91660 A14 1.88818 -0.00181 -0.00062 -0.01325 -0.01388 1.87430 A15 1.95307 0.00406 -0.01051 0.01635 0.00586 1.95892 A16 1.87246 0.00097 0.00219 0.00028 0.00228 1.87474 A17 1.91769 -0.00025 0.00145 0.00762 0.00904 1.92673 A18 1.90310 -0.00071 0.00564 0.00122 0.00682 1.90991 A19 2.01450 -0.00002 -0.00102 0.00187 0.00083 2.01532 A20 2.17383 0.00101 0.00062 0.00146 0.00205 2.17587 A21 2.09467 -0.00098 0.00035 -0.00309 -0.00276 2.09190 A22 2.12870 -0.00032 -0.00007 -0.00021 -0.00032 2.12838 A23 2.12183 0.00089 -0.00060 0.00142 0.00078 2.12261 A24 2.03265 -0.00057 0.00071 -0.00115 -0.00048 2.03217 D1 -3.13232 -0.00035 -0.00279 -0.01280 -0.01557 3.13529 D2 -0.01245 0.00028 -0.01107 0.01347 0.00239 -0.01006 D3 0.00850 -0.00023 -0.00119 -0.01390 -0.01508 -0.00658 D4 3.12837 0.00040 -0.00947 0.01238 0.00289 3.13126 D5 0.13198 -0.00153 0.04684 -0.08186 -0.03505 0.09693 D6 2.17313 -0.00049 0.05175 -0.07268 -0.02089 2.15224 D7 -2.01962 -0.00082 0.04865 -0.07826 -0.02964 -2.04927 D8 -3.03043 -0.00094 0.03889 -0.05672 -0.01784 -3.04827 D9 -0.98929 0.00010 0.04381 -0.04753 -0.00367 -0.99296 D10 1.10115 -0.00023 0.04071 -0.05312 -0.01243 1.08872 D11 -1.37444 0.00038 0.09901 0.16246 0.26150 -1.11294 D12 2.86446 0.00162 0.09532 0.17720 0.27248 3.13695 D13 0.76759 0.00118 0.09528 0.17435 0.26959 1.03718 D14 2.76514 -0.00045 0.10195 0.15336 0.25539 3.02053 D15 0.72086 0.00078 0.09826 0.16810 0.26638 0.98724 D16 -1.37601 0.00035 0.09821 0.16525 0.26348 -1.11253 D17 0.72113 0.00076 0.09805 0.16690 0.26497 0.98610 D18 -1.32315 0.00200 0.09436 0.18164 0.27595 -1.04719 D19 2.86316 0.00157 0.09432 0.17879 0.27306 3.13623 D20 1.10390 -0.00026 0.04378 -0.04559 -0.00185 1.10205 D21 -2.01633 -0.00078 0.04898 -0.05820 -0.00928 -2.02561 D22 -3.03187 -0.00071 0.04071 -0.04555 -0.00485 -3.03672 D23 0.13109 -0.00122 0.04590 -0.05816 -0.01228 0.11881 D24 -0.98424 -0.00008 0.04733 -0.04011 0.00729 -0.97695 D25 2.17872 -0.00060 0.05253 -0.05272 -0.00014 2.17858 D26 -0.04215 0.00134 -0.01363 0.01768 0.00404 -0.03811 D27 3.10340 0.00118 -0.00714 -0.00041 -0.00755 3.09585 D28 3.12173 0.00079 -0.00821 0.00447 -0.00374 3.11799 D29 -0.01591 0.00062 -0.00172 -0.01362 -0.01533 -0.03124 Item Value Threshold Converged? Maximum Force 0.005117 0.000450 NO RMS Force 0.001278 0.000300 NO Maximum Displacement 0.394512 0.001800 NO RMS Displacement 0.168051 0.001200 NO Predicted change in Energy=-1.903172D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.958291 -3.031659 1.875732 2 1 0 -1.015040 -3.531015 1.750146 3 1 0 -2.499764 -3.256167 2.774878 4 6 0 -2.422473 -2.191496 0.976396 5 1 0 -3.373936 -1.712622 1.130613 6 6 0 -1.710582 -1.820620 -0.300708 7 1 0 -0.812913 -2.417472 -0.415521 8 1 0 -2.356948 -2.039144 -1.146325 9 6 0 -1.349317 -0.302180 -0.366522 10 1 0 -2.256395 0.291289 -0.374691 11 1 0 -0.839822 -0.130291 -1.310417 12 6 0 -0.454476 0.121366 0.770940 13 1 0 0.515049 -0.346120 0.796085 14 6 0 -0.788837 0.984275 1.703323 15 1 0 -1.738878 1.486456 1.699010 16 1 0 -0.127236 1.219852 2.515756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074640 0.000000 3 H 1.073340 1.824834 0.000000 4 C 1.315350 2.091380 2.091420 0.000000 5 H 2.073431 3.042165 2.418743 1.076283 0.000000 6 C 2.502972 2.759571 3.484657 1.508421 2.197064 7 H 2.634191 2.443553 3.705067 2.139902 3.073465 8 H 3.205752 3.523626 4.108208 2.129189 2.515020 9 C 3.584496 3.875229 4.462954 2.554331 2.886146 10 H 4.024333 4.545977 4.750101 2.831474 2.744175 11 H 4.452017 4.578501 5.405196 3.461628 3.857996 12 C 3.663822 3.822690 4.427945 3.043774 3.466428 13 H 3.807252 3.659912 4.633907 3.473753 4.135631 14 C 4.186296 4.521194 4.696472 3.644545 3.779416 15 H 4.526891 5.069672 4.922288 3.810093 3.637388 16 H 4.673087 4.893372 5.072552 4.390336 4.589018 6 7 8 9 10 6 C 0.000000 7 H 1.084077 0.000000 8 H 1.086558 1.749642 0.000000 9 C 1.562210 2.182794 2.154171 0.000000 10 H 2.182554 3.069640 2.456919 1.084003 0.000000 11 H 2.152893 2.456168 2.443833 1.086309 1.749282 12 C 2.549027 2.825219 3.458772 1.507963 2.142021 13 H 2.886267 2.742621 3.858452 2.197600 3.075371 14 C 3.568359 4.007737 4.440779 2.500672 2.636683 15 H 3.864767 4.535340 4.572504 2.759964 2.448772 16 H 4.436657 4.721511 5.385491 3.481034 3.708131 11 12 13 14 15 11 H 0.000000 12 C 2.131635 0.000000 13 H 2.513883 1.076640 0.000000 14 C 3.213640 1.313677 2.071992 0.000000 15 H 3.532537 2.091524 3.042005 1.074608 0.000000 16 H 4.119498 2.087616 2.412896 1.073900 1.826347 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 2.090555 -1.014765 0.220264 2 1 0 2.189110 -0.948316 1.288310 3 1 0 2.549392 -1.864527 -0.248171 4 6 0 1.442719 -0.104275 -0.473611 5 1 0 1.367685 -0.198131 -1.543165 6 6 0 0.764561 1.105704 0.119167 7 1 0 0.971026 1.167302 1.181618 8 1 0 1.166985 2.002943 -0.343031 9 6 0 -0.778991 1.105960 -0.121557 10 1 0 -0.985155 1.167750 -1.183979 11 1 0 -1.179426 2.004063 0.340104 12 6 0 -1.449703 -0.106108 0.474255 13 1 0 -1.382716 -0.192695 1.545315 14 6 0 -2.072592 -1.031903 -0.219041 15 1 0 -2.177934 -0.968423 -1.286588 16 1 0 -2.498260 -1.897642 0.252726 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4424124 2.3216898 1.8436811 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 219.4357511060 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) = -231.691042199 A.U. after 13 cycles Convg = 0.2418D-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 -0.000488453 -0.000678166 0.000030528 2 1 0.000123717 0.000278557 0.000288155 3 1 -0.000105665 -0.000221624 -0.000157760 4 6 0.000707263 0.000696552 -0.001055560 5 1 0.000121917 0.000643697 0.000578280 6 6 -0.001410872 0.003254340 -0.000369571 7 1 0.000928916 0.000777039 0.000870414 8 1 0.000345245 -0.000814096 -0.000414310 9 6 0.001695613 -0.003407500 -0.001180781 10 1 -0.000714995 -0.000556582 0.001330052 11 1 -0.000271096 0.000920438 -0.000463672 12 6 -0.000748915 -0.002044490 -0.002407060 13 1 -0.000605950 -0.001144005 0.000892174 14 6 0.000750879 0.001756455 0.002266099 15 1 -0.000357811 -0.000930102 0.000717241 16 1 0.000030205 0.001469486 -0.000924230 ------------------------------------------------------------------- Cartesian Forces: Max 0.003407500 RMS 0.001169388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003887045 RMS 0.000773780 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 10 11 Trust test= 9.75D-01 RLast= 8.04D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00123 0.00238 0.00450 0.01286 0.01301 Eigenvalues --- 0.02670 0.02696 0.02911 0.03405 0.03971 Eigenvalues --- 0.04179 0.05361 0.05477 0.09163 0.09811 Eigenvalues --- 0.12783 0.13074 0.15915 0.15961 0.15999 Eigenvalues --- 0.16007 0.16067 0.16430 0.21815 0.22044 Eigenvalues --- 0.22143 0.24864 0.28541 0.28859 0.32714 Eigenvalues --- 0.37116 0.37226 0.37229 0.37230 0.37230 Eigenvalues --- 0.37232 0.37235 0.37248 0.37445 0.37466 Eigenvalues --- 0.55049 0.640741000.000001000.000001000.00000 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=-5.64583021D-04. Quartic linear search produced a step of 0.38936. Iteration 1 RMS(Cart)= 0.06968279 RMS(Int)= 0.00182866 Iteration 2 RMS(Cart)= 0.00329430 RMS(Int)= 0.00001656 Iteration 3 RMS(Cart)= 0.00000445 RMS(Int)= 0.00001642 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03077 -0.00005 0.00009 -0.00037 -0.00028 2.03049 R2 2.02832 -0.00003 -0.00011 -0.00004 -0.00016 2.02816 R3 2.48565 0.00034 0.00022 0.00105 0.00127 2.48692 R4 2.03388 0.00026 0.00044 0.00081 0.00125 2.03513 R5 2.85050 -0.00061 0.00018 -0.00272 -0.00255 2.84796 R6 2.04861 0.00025 0.00032 0.00044 0.00077 2.04938 R7 2.05330 0.00028 0.00023 0.00061 0.00084 2.05414 R8 2.95215 -0.00389 -0.00251 -0.01578 -0.01829 2.93386 R9 2.04847 0.00028 0.00041 0.00072 0.00113 2.04960 R10 2.05283 0.00042 0.00015 0.00101 0.00116 2.05398 R11 2.84964 -0.00039 0.00060 -0.00203 -0.00143 2.84821 R12 2.03455 -0.00003 0.00025 -0.00004 0.00021 2.03477 R13 2.48249 0.00286 0.00117 0.00349 0.00466 2.48715 R14 2.03072 -0.00012 -0.00016 -0.00048 -0.00064 2.03008 R15 2.02938 -0.00036 -0.00003 -0.00106 -0.00109 2.02829 A1 2.03029 -0.00008 -0.00030 -0.00013 -0.00045 2.02985 A2 2.12545 0.00013 0.00000 0.00082 0.00080 2.12625 A3 2.12744 -0.00005 0.00031 -0.00069 -0.00040 2.12703 A4 2.09231 -0.00050 -0.00076 -0.00268 -0.00346 2.08885 A5 2.17654 0.00064 0.00067 0.00352 0.00417 2.18071 A6 2.01432 -0.00014 0.00017 -0.00086 -0.00072 2.01361 A7 1.92313 0.00055 0.00366 -0.00214 0.00145 1.92458 A8 1.90573 -0.00004 0.00320 -0.00078 0.00242 1.90815 A9 1.96469 -0.00063 0.00116 -0.00539 -0.00425 1.96044 A10 1.87490 0.00006 0.00127 0.00256 0.00379 1.87869 A11 1.91685 -0.00060 -0.00434 -0.00766 -0.01203 1.90482 A12 1.87576 0.00069 -0.00502 0.01423 0.00922 1.88498 A13 1.91660 -0.00063 -0.00412 -0.00703 -0.01118 1.90542 A14 1.87430 0.00065 -0.00540 0.01626 0.01085 1.88515 A15 1.95892 -0.00006 0.00228 -0.00166 0.00060 1.95952 A16 1.87474 0.00017 0.00089 0.00287 0.00373 1.87847 A17 1.92673 0.00012 0.00352 -0.00563 -0.00215 1.92459 A18 1.90991 -0.00024 0.00265 -0.00401 -0.00138 1.90853 A19 2.01532 -0.00047 0.00032 -0.00164 -0.00134 2.01399 A20 2.17587 0.00098 0.00080 0.00366 0.00444 2.18031 A21 2.09190 -0.00051 -0.00108 -0.00194 -0.00303 2.08888 A22 2.12838 -0.00030 -0.00012 -0.00177 -0.00191 2.12647 A23 2.12261 0.00074 0.00030 0.00416 0.00446 2.12707 A24 2.03217 -0.00043 -0.00019 -0.00235 -0.00254 2.02963 D1 3.13529 0.00033 -0.00606 0.02673 0.02067 -3.12722 D2 -0.01006 0.00037 0.00093 0.01708 0.01801 0.00795 D3 -0.00658 0.00023 -0.00587 0.01524 0.00937 0.00279 D4 3.13126 0.00027 0.00113 0.00559 0.00672 3.13797 D5 0.09693 -0.00074 -0.01365 -0.03730 -0.05096 0.04597 D6 2.15224 -0.00037 -0.00813 -0.03591 -0.04403 2.10821 D7 -2.04927 0.00007 -0.01154 -0.02200 -0.03354 -2.08280 D8 -3.04827 -0.00070 -0.00694 -0.04657 -0.05353 -3.10179 D9 -0.99296 -0.00033 -0.00143 -0.04518 -0.04659 -1.03955 D10 1.08872 0.00012 -0.00484 -0.03127 -0.03610 1.05262 D11 -1.11294 0.00051 0.10182 0.00964 0.11148 -1.00147 D12 3.13695 0.00028 0.10609 0.00087 0.10699 -3.03925 D13 1.03718 0.00017 0.10497 -0.00385 0.10114 1.13832 D14 3.02053 0.00068 0.09944 0.02180 0.12122 -3.14144 D15 0.98724 0.00045 0.10372 0.01303 0.11673 1.10397 D16 -1.11253 0.00034 0.10259 0.00831 0.11088 -1.00165 D17 0.98610 0.00054 0.10317 0.01486 0.11802 1.10412 D18 -1.04719 0.00030 0.10744 0.00609 0.11353 -0.93366 D19 3.13623 0.00020 0.10632 0.00137 0.10768 -3.03928 D20 1.10205 0.00026 -0.00072 -0.03677 -0.03750 1.06455 D21 -2.02561 0.00002 -0.00361 -0.04358 -0.04720 -2.07281 D22 -3.03672 -0.00050 -0.00189 -0.05112 -0.05300 -3.08972 D23 0.11881 -0.00074 -0.00478 -0.05792 -0.06271 0.05610 D24 -0.97695 -0.00036 0.00284 -0.05342 -0.05057 -1.02751 D25 2.17858 -0.00060 -0.00005 -0.06022 -0.06027 2.11831 D26 -0.03811 0.00117 0.00157 0.03959 0.04116 0.00305 D27 3.09585 0.00151 -0.00294 0.04604 0.04310 3.13895 D28 3.11799 0.00093 -0.00146 0.03251 0.03105 -3.13414 D29 -0.03124 0.00126 -0.00597 0.03896 0.03299 0.00176 Item Value Threshold Converged? Maximum Force 0.003887 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.168667 0.001800 NO RMS Displacement 0.070092 0.001200 NO Predicted change in Energy=-5.673913D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.005784 -3.056357 1.868591 2 1 0 -1.047094 -3.535136 1.789781 3 1 0 -2.586761 -3.295652 2.738697 4 6 0 -2.437738 -2.213447 0.954901 5 1 0 -3.398969 -1.742958 1.075248 6 6 0 -1.679646 -1.824759 -0.288277 7 1 0 -0.746425 -2.374139 -0.346441 8 1 0 -2.268956 -2.082771 -1.164470 9 6 0 -1.378577 -0.302708 -0.343731 10 1 0 -2.311560 0.247295 -0.285437 11 1 0 -0.927411 -0.084276 -1.308165 12 6 0 -0.444670 0.135287 0.755201 13 1 0 0.528958 -0.324413 0.744284 14 6 0 -0.742096 1.009719 1.692825 15 1 0 -1.704789 1.484062 1.740543 16 1 0 -0.038341 1.284706 2.455145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074489 0.000000 3 H 1.073257 1.824382 0.000000 4 C 1.316022 2.092315 2.091723 0.000000 5 H 2.072529 3.042003 2.416113 1.076944 0.000000 6 C 2.505051 2.764749 3.485535 1.507074 2.195897 7 H 2.637759 2.449849 3.708652 2.140059 3.074992 8 H 3.196340 3.511398 4.099609 2.130093 2.531549 9 C 3.587526 3.887203 4.463046 2.541493 2.858287 10 H 3.955686 4.495797 4.666218 2.758552 2.644812 11 H 4.481956 4.638969 5.426184 3.454840 3.813198 12 C 3.723346 3.860736 4.504904 3.086868 3.515412 13 H 3.892621 3.726358 4.744855 3.523364 4.189322 14 C 4.261546 4.556109 4.799256 3.715984 3.875256 15 H 4.552186 5.062345 4.961839 3.850457 3.704932 16 H 4.802052 4.969021 5.249241 4.499435 4.729132 6 7 8 9 10 6 C 0.000000 7 H 1.084483 0.000000 8 H 1.087002 1.752760 0.000000 9 C 1.552532 2.165745 2.152908 0.000000 10 H 2.166271 3.053733 2.490728 1.084601 0.000000 11 H 2.152977 2.490209 2.411301 1.086921 1.752650 12 C 2.540825 2.757153 3.454409 1.507207 2.140269 13 H 2.862717 2.649086 3.816214 2.196119 3.075015 14 C 3.583020 3.950838 4.478720 2.505022 2.637808 15 H 3.881370 4.489953 4.634618 2.764626 2.449970 16 H 4.459710 4.662340 5.423759 3.485660 3.708711 11 12 13 14 15 11 H 0.000000 12 C 2.130429 0.000000 13 H 2.528087 1.076753 0.000000 14 C 3.199549 1.316143 2.072491 0.000000 15 H 3.515483 2.092365 3.041832 1.074270 0.000000 16 H 4.102081 2.091908 2.416224 1.073322 1.824130 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 2.123593 -1.013851 0.209702 2 1 0 2.187992 -0.995781 1.282107 3 1 0 2.611794 -1.833294 -0.282289 4 6 0 1.471227 -0.089130 -0.462029 5 1 0 1.417466 -0.148248 -1.536005 6 6 0 0.758604 1.085971 0.156499 7 1 0 0.898868 1.086860 1.231872 8 1 0 1.182258 2.008667 -0.231729 9 6 0 -0.761633 1.086202 -0.158519 10 1 0 -0.902556 1.085152 -1.233925 11 1 0 -1.184810 2.009734 0.228013 12 6 0 -1.473903 -0.087911 0.462611 13 1 0 -1.429557 -0.139048 1.537234 14 6 0 -2.117406 -1.019633 -0.208233 15 1 0 -2.177681 -1.006312 -1.280728 16 1 0 -2.606672 -1.837615 0.285271 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5634676 2.2574516 1.8154204 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 219.1036241939 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) = -231.691560977 A.U. after 11 cycles Convg = 0.4645D-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 0.000006892 0.000694455 -0.000190282 2 1 -0.000180293 -0.000381543 -0.000236435 3 1 -0.000075478 -0.000032581 -0.000025961 4 6 0.000392159 -0.000076862 0.000763207 5 1 -0.000009051 -0.000088130 -0.000136508 6 6 0.000900239 0.000545259 -0.000741531 7 1 -0.000160150 -0.000873691 0.000266645 8 1 0.000266538 -0.000589810 0.000155670 9 6 -0.001002645 -0.000538391 -0.000388004 10 1 0.000230540 0.000775706 0.000239310 11 1 -0.000213311 0.000586363 0.000155512 12 6 -0.000442161 0.000488487 0.000771449 13 1 0.000005928 -0.000169637 -0.000010566 14 6 0.000360870 -0.000503413 -0.000468948 15 1 -0.000106001 0.000219462 -0.000129811 16 1 0.000025924 -0.000055674 -0.000023748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001002645 RMS 0.000428251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001055550 RMS 0.000342955 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 Trust test= 9.14D-01 RLast= 3.86D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00156 0.00236 0.00355 0.01271 0.01294 Eigenvalues --- 0.02662 0.02766 0.02883 0.03553 0.04012 Eigenvalues --- 0.04215 0.05363 0.05498 0.09142 0.10230 Eigenvalues --- 0.12778 0.13215 0.15917 0.15970 0.15999 Eigenvalues --- 0.16005 0.16076 0.16440 0.21682 0.21964 Eigenvalues --- 0.22131 0.25777 0.28547 0.28859 0.32323 Eigenvalues --- 0.37078 0.37223 0.37228 0.37229 0.37230 Eigenvalues --- 0.37234 0.37241 0.37261 0.37446 0.37496 Eigenvalues --- 0.55296 0.642201000.000001000.000001000.00000 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=-1.47752628D-04. Quartic linear search produced a step of 0.08094. Iteration 1 RMS(Cart)= 0.03419868 RMS(Int)= 0.00035726 Iteration 2 RMS(Cart)= 0.00052077 RMS(Int)= 0.00001191 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03049 0.00003 -0.00002 0.00003 0.00000 2.03049 R2 2.02816 0.00003 -0.00001 0.00006 0.00004 2.02821 R3 2.48692 -0.00058 0.00010 -0.00052 -0.00042 2.48650 R4 2.03513 -0.00005 0.00010 -0.00001 0.00009 2.03522 R5 2.84796 0.00005 -0.00021 0.00038 0.00018 2.84813 R6 2.04938 0.00029 0.00006 0.00068 0.00074 2.05012 R7 2.05414 -0.00013 0.00007 -0.00053 -0.00046 2.05368 R8 2.93386 0.00056 -0.00148 0.00158 0.00010 2.93396 R9 2.04960 0.00021 0.00009 0.00039 0.00048 2.05008 R10 2.05398 -0.00011 0.00009 -0.00054 -0.00045 2.05354 R11 2.84821 0.00000 -0.00012 -0.00002 -0.00014 2.84807 R12 2.03477 0.00008 0.00002 0.00025 0.00027 2.03503 R13 2.48715 -0.00073 0.00038 -0.00265 -0.00227 2.48488 R14 2.03008 0.00019 -0.00005 0.00051 0.00046 2.03054 R15 2.02829 -0.00001 -0.00009 -0.00043 -0.00052 2.02776 A1 2.02985 0.00002 -0.00004 0.00032 0.00025 2.03010 A2 2.12625 0.00004 0.00006 0.00040 0.00043 2.12668 A3 2.12703 -0.00006 -0.00003 -0.00058 -0.00064 2.12640 A4 2.08885 0.00001 -0.00028 0.00027 -0.00001 2.08884 A5 2.18071 0.00013 0.00034 0.00085 0.00118 2.18189 A6 2.01361 -0.00014 -0.00006 -0.00109 -0.00115 2.01246 A7 1.92458 -0.00029 0.00012 -0.00507 -0.00495 1.91963 A8 1.90815 0.00015 0.00020 -0.00244 -0.00224 1.90591 A9 1.96044 -0.00098 -0.00034 -0.00403 -0.00437 1.95607 A10 1.87869 -0.00039 0.00031 -0.00333 -0.00307 1.87562 A11 1.90482 0.00106 -0.00097 0.00897 0.00798 1.91280 A12 1.88498 0.00049 0.00075 0.00613 0.00686 1.89184 A13 1.90542 0.00097 -0.00090 0.00829 0.00737 1.91279 A14 1.88515 0.00043 0.00088 0.00566 0.00652 1.89168 A15 1.95952 -0.00081 0.00005 -0.00414 -0.00409 1.95543 A16 1.87847 -0.00034 0.00030 -0.00269 -0.00243 1.87604 A17 1.92459 -0.00031 -0.00017 -0.00480 -0.00496 1.91962 A18 1.90853 0.00010 -0.00011 -0.00208 -0.00219 1.90635 A19 2.01399 -0.00020 -0.00011 -0.00096 -0.00107 2.01292 A20 2.18031 0.00020 0.00036 0.00127 0.00163 2.18195 A21 2.08888 0.00000 -0.00025 -0.00032 -0.00057 2.08831 A22 2.12647 0.00001 -0.00015 -0.00063 -0.00078 2.12569 A23 2.12707 -0.00007 0.00036 -0.00021 0.00015 2.12722 A24 2.02963 0.00006 -0.00021 0.00084 0.00063 2.03026 D1 -3.12722 -0.00048 0.00167 -0.01641 -0.01474 3.14122 D2 0.00795 -0.00035 0.00146 -0.00894 -0.00748 0.00047 D3 0.00279 -0.00001 0.00076 -0.00138 -0.00062 0.00218 D4 3.13797 0.00013 0.00054 0.00610 0.00664 -3.13857 D5 0.04597 0.00013 -0.00412 -0.03376 -0.03789 0.00808 D6 2.10821 -0.00042 -0.00356 -0.04233 -0.04589 2.06232 D7 -2.08280 -0.00034 -0.00271 -0.03886 -0.04157 -2.12438 D8 -3.10179 0.00026 -0.00433 -0.02657 -0.03091 -3.13270 D9 -1.03955 -0.00030 -0.00377 -0.03513 -0.03890 -1.07846 D10 1.05262 -0.00021 -0.00292 -0.03166 -0.03459 1.01803 D11 -1.00147 0.00019 0.00902 0.00699 0.01603 -0.98544 D12 -3.03925 -0.00017 0.00866 0.00258 0.01123 -3.02802 D13 1.13832 -0.00008 0.00819 0.00396 0.01215 1.15047 D14 -3.14144 0.00047 0.00981 0.00981 0.01965 -3.12179 D15 1.10397 0.00011 0.00945 0.00540 0.01485 1.11882 D16 -1.00165 0.00020 0.00897 0.00678 0.01577 -0.98588 D17 1.10412 0.00009 0.00955 0.00555 0.01510 1.11923 D18 -0.93366 -0.00027 0.00919 0.00114 0.01031 -0.92335 D19 -3.03928 -0.00017 0.00872 0.00252 0.01122 -3.02805 D20 1.06455 -0.00027 -0.00303 -0.04963 -0.05267 1.01188 D21 -2.07281 -0.00031 -0.00382 -0.04700 -0.05082 -2.12363 D22 -3.08972 0.00018 -0.00429 -0.04528 -0.04957 -3.13930 D23 0.05610 0.00014 -0.00508 -0.04264 -0.04772 0.00838 D24 -1.02751 -0.00036 -0.00409 -0.05269 -0.05678 -1.08429 D25 2.11831 -0.00040 -0.00488 -0.05005 -0.05492 2.06339 D26 0.00305 -0.00016 0.00333 -0.00246 0.00087 0.00392 D27 3.13895 0.00000 0.00349 -0.00327 0.00022 3.13916 D28 -3.13414 -0.00019 0.00251 0.00028 0.00280 -3.13134 D29 0.00176 -0.00004 0.00267 -0.00053 0.00214 0.00390 Item Value Threshold Converged? Maximum Force 0.001056 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.117489 0.001800 NO RMS Displacement 0.034153 0.001200 NO Predicted change in Energy=-7.918249D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.013137 -3.087767 1.856798 2 1 0 -1.069643 -3.593009 1.761504 3 1 0 -2.598539 -3.332329 2.722490 4 6 0 -2.429322 -2.219210 0.960287 5 1 0 -3.381545 -1.733176 1.090487 6 6 0 -1.669617 -1.825940 -0.280576 7 1 0 -0.732655 -2.370570 -0.329937 8 1 0 -2.251548 -2.097922 -1.157176 9 6 0 -1.388291 -0.299972 -0.333402 10 1 0 -2.323714 0.245062 -0.263860 11 1 0 -0.945104 -0.066338 -1.297708 12 6 0 -0.452536 0.140836 0.762732 13 1 0 0.507625 -0.346701 0.772638 14 6 0 -0.732274 1.045367 1.675226 15 1 0 -1.682500 1.546234 1.703214 16 1 0 -0.027060 1.319886 2.435976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074491 0.000000 3 H 1.073280 1.824547 0.000000 4 C 1.315801 2.092367 2.091179 0.000000 5 H 2.072363 3.042060 2.415330 1.076991 0.000000 6 C 2.505709 2.766332 3.485758 1.507167 2.195248 7 H 2.633593 2.445822 3.704567 2.136882 3.072538 8 H 3.181300 3.485811 4.086071 2.128371 2.542031 9 C 3.599891 3.915899 4.471954 2.537884 2.838063 10 H 3.962499 4.517254 4.668141 2.753602 2.620437 11 H 4.496736 4.670299 5.437144 3.454895 3.797113 12 C 3.749178 3.914073 4.528671 3.084887 3.492627 13 H 3.878542 3.742211 4.729076 3.488146 4.141134 14 C 4.330863 4.651429 4.872774 3.748142 3.883408 15 H 4.648320 5.175984 5.067389 3.910020 3.743891 16 H 4.869020 5.067389 5.323316 4.524790 4.731184 6 7 8 9 10 6 C 0.000000 7 H 1.084876 0.000000 8 H 1.086759 1.750913 0.000000 9 C 1.552583 2.171922 2.157879 0.000000 10 H 2.171904 3.062248 2.508544 1.084857 0.000000 11 H 2.157701 2.508226 2.419479 1.086685 1.751107 12 C 2.537318 2.753099 3.454638 1.507136 2.136834 13 H 2.835100 2.617253 3.795259 2.195451 3.072620 14 C 3.598357 3.960972 4.495659 2.504971 2.633101 15 H 3.912434 4.514118 4.667495 2.764568 2.444091 16 H 4.469213 4.665577 5.435117 3.485160 3.703914 11 12 13 14 15 11 H 0.000000 12 C 2.128604 0.000000 13 H 2.544672 1.076894 0.000000 14 C 3.181119 1.314943 2.071199 0.000000 15 H 3.485638 2.091043 3.040695 1.074515 0.000000 16 H 4.087153 2.090678 2.414558 1.073046 1.824460 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 -2.156676 -1.001754 -0.198003 2 1 0 -2.258466 -0.967566 -1.267115 3 1 0 -2.647279 -1.815600 0.300889 4 6 0 -1.470787 -0.094427 0.463547 5 1 0 -1.391730 -0.162361 1.535481 6 6 0 -0.758429 1.077234 -0.162001 7 1 0 -0.901272 1.066933 -1.237383 8 1 0 -1.189562 2.000646 0.215464 9 6 0 0.760058 1.077326 0.161588 10 1 0 0.902893 1.067384 1.236955 11 1 0 1.191030 2.000438 -0.216580 12 6 0 1.471532 -0.095113 -0.463431 13 1 0 1.387405 -0.167425 -1.534595 14 6 0 2.156040 -1.002285 0.198054 15 1 0 2.254448 -0.968776 1.267528 16 1 0 2.642108 -1.819557 -0.299172 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6663136 2.2146581 1.7967899 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 218.8884950679 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) = -231.691641652 A.U. after 13 cycles Convg = 0.5791D-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 -0.000351081 -0.000181926 -0.000446771 2 1 0.000142028 0.000133897 0.000122796 3 1 0.000065924 0.000072413 0.000071214 4 6 -0.000190984 -0.000117512 0.000684276 5 1 0.000157815 0.000122678 0.000111814 6 6 0.000108398 0.000363934 -0.000334314 7 1 0.000130508 0.000203631 -0.000073122 8 1 0.000022477 0.000063446 -0.000174604 9 6 -0.000099242 -0.000435885 -0.000283605 10 1 -0.000130743 -0.000171768 -0.000076853 11 1 -0.000051124 -0.000031164 -0.000204255 12 6 0.000451374 -0.000901385 0.000265780 13 1 0.000059649 0.000064485 -0.000192214 14 6 -0.000489492 0.000503100 0.000442132 15 1 0.000044504 0.000229960 0.000003082 16 1 0.000129991 0.000082095 0.000084643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901385 RMS 0.000275117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000995434 RMS 0.000203423 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 Trust test= 1.02D+00 RLast= 1.67D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00135 0.00239 0.00323 0.01256 0.01332 Eigenvalues --- 0.02689 0.02864 0.02960 0.03562 0.04034 Eigenvalues --- 0.04232 0.05344 0.05484 0.09138 0.11027 Eigenvalues --- 0.12764 0.13213 0.15917 0.15979 0.16000 Eigenvalues --- 0.16012 0.16090 0.16427 0.21649 0.21939 Eigenvalues --- 0.22121 0.25769 0.28565 0.29838 0.32116 Eigenvalues --- 0.37058 0.37227 0.37229 0.37230 0.37231 Eigenvalues --- 0.37237 0.37239 0.37320 0.37459 0.37519 Eigenvalues --- 0.55361 0.650781000.000001000.000001000.00000 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=-4.99100133D-05. Quartic linear search produced a step of 0.04637. Iteration 1 RMS(Cart)= 0.03981800 RMS(Int)= 0.00062933 Iteration 2 RMS(Cart)= 0.00088134 RMS(Int)= 0.00000558 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03049 0.00005 0.00000 0.00015 0.00015 2.03064 R2 2.02821 0.00000 0.00000 0.00002 0.00002 2.02823 R3 2.48650 -0.00023 -0.00002 -0.00046 -0.00048 2.48603 R4 2.03522 -0.00007 0.00000 -0.00015 -0.00015 2.03507 R5 2.84813 0.00053 0.00001 0.00231 0.00231 2.85045 R6 2.05012 0.00001 0.00003 0.00028 0.00031 2.05043 R7 2.05368 0.00011 -0.00002 0.00026 0.00024 2.05392 R8 2.93396 -0.00067 0.00000 -0.00277 -0.00276 2.93120 R9 2.05008 0.00002 0.00002 0.00030 0.00033 2.05041 R10 2.05354 0.00015 -0.00002 0.00042 0.00040 2.05393 R11 2.84807 0.00055 -0.00001 0.00253 0.00252 2.85060 R12 2.03503 0.00002 0.00001 0.00003 0.00004 2.03508 R13 2.48488 0.00100 -0.00011 0.00184 0.00174 2.48662 R14 2.03054 0.00007 0.00002 0.00029 0.00031 2.03085 R15 2.02776 0.00017 -0.00002 0.00021 0.00019 2.02795 A1 2.03010 -0.00003 0.00001 -0.00021 -0.00021 2.02989 A2 2.12668 0.00001 0.00002 0.00035 0.00036 2.12705 A3 2.12640 0.00002 -0.00003 -0.00013 -0.00017 2.12623 A4 2.08884 0.00000 0.00000 -0.00050 -0.00051 2.08833 A5 2.18189 -0.00003 0.00005 0.00042 0.00047 2.18236 A6 2.01246 0.00003 -0.00005 0.00009 0.00003 2.01249 A7 1.91963 0.00015 -0.00023 -0.00086 -0.00108 1.91855 A8 1.90591 0.00021 -0.00010 0.00053 0.00042 1.90634 A9 1.95607 -0.00020 -0.00020 0.00069 0.00049 1.95655 A10 1.87562 0.00000 -0.00014 -0.00065 -0.00080 1.87482 A11 1.91280 -0.00010 0.00037 -0.00156 -0.00119 1.91161 A12 1.89184 -0.00006 0.00032 0.00184 0.00216 1.89400 A13 1.91279 -0.00010 0.00034 -0.00154 -0.00120 1.91160 A14 1.89168 -0.00006 0.00030 0.00207 0.00237 1.89405 A15 1.95543 -0.00013 -0.00019 0.00210 0.00191 1.95735 A16 1.87604 -0.00001 -0.00011 -0.00106 -0.00117 1.87487 A17 1.91962 0.00012 -0.00023 -0.00134 -0.00157 1.91805 A18 1.90635 0.00019 -0.00010 -0.00031 -0.00041 1.90593 A19 2.01292 -0.00009 -0.00005 -0.00058 -0.00065 2.01227 A20 2.18195 -0.00004 0.00008 0.00050 0.00055 2.18250 A21 2.08831 0.00012 -0.00003 0.00015 0.00010 2.08840 A22 2.12569 0.00018 -0.00004 0.00083 0.00079 2.12648 A23 2.12722 -0.00009 0.00001 -0.00010 -0.00010 2.12712 A24 2.03026 -0.00009 0.00003 -0.00070 -0.00068 2.02958 D1 3.14122 0.00022 -0.00068 0.00820 0.00752 -3.13445 D2 0.00047 0.00017 -0.00035 0.00662 0.00627 0.00675 D3 0.00218 -0.00008 -0.00003 -0.00115 -0.00118 0.00099 D4 -3.13857 -0.00013 0.00031 -0.00274 -0.00243 -3.14100 D5 0.00808 -0.00016 -0.00176 -0.03601 -0.03777 -0.02969 D6 2.06232 0.00006 -0.00213 -0.03699 -0.03912 2.02321 D7 -2.12438 0.00000 -0.00193 -0.03389 -0.03581 -2.16019 D8 -3.13270 -0.00021 -0.00143 -0.03753 -0.03896 3.11152 D9 -1.07846 0.00001 -0.00180 -0.03851 -0.04031 -1.11877 D10 1.01803 -0.00005 -0.00160 -0.03541 -0.03701 0.98102 D11 -0.98544 -0.00012 0.00074 -0.02883 -0.02808 -1.01352 D12 -3.02802 -0.00001 0.00052 -0.02788 -0.02736 -3.05538 D13 1.15047 -0.00012 0.00056 -0.03019 -0.02963 1.12083 D14 -3.12179 -0.00010 0.00091 -0.02711 -0.02619 3.13521 D15 1.11882 0.00001 0.00069 -0.02616 -0.02547 1.09335 D16 -0.98588 -0.00011 0.00073 -0.02847 -0.02774 -1.01362 D17 1.11923 -0.00002 0.00070 -0.02651 -0.02581 1.09342 D18 -0.92335 0.00009 0.00048 -0.02556 -0.02509 -0.94844 D19 -3.02805 -0.00002 0.00052 -0.02788 -0.02736 -3.05541 D20 1.01188 0.00006 -0.00244 -0.02989 -0.03233 0.97955 D21 -2.12363 -0.00009 -0.00236 -0.04269 -0.04505 -2.16867 D22 -3.13930 -0.00008 -0.00230 -0.03136 -0.03366 3.11023 D23 0.00838 -0.00022 -0.00221 -0.04417 -0.04638 -0.03799 D24 -1.08429 0.00009 -0.00263 -0.03362 -0.03625 -1.12054 D25 2.06339 -0.00006 -0.00255 -0.04642 -0.04897 2.01443 D26 0.00392 -0.00008 0.00004 0.00919 0.00923 0.01315 D27 3.13916 0.00012 0.00001 0.01498 0.01499 -3.12903 D28 -3.13134 -0.00023 0.00013 -0.00412 -0.00399 -3.13534 D29 0.00390 -0.00003 0.00010 0.00166 0.00176 0.00566 Item Value Threshold Converged? Maximum Force 0.000995 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.121717 0.001800 NO RMS Displacement 0.039625 0.001200 NO Predicted change in Energy=-2.576923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.012706 -3.124460 1.840035 2 1 0 -1.086904 -3.655511 1.715218 3 1 0 -2.585949 -3.366928 2.714424 4 6 0 -2.418226 -2.222067 0.972909 5 1 0 -3.349334 -1.706368 1.136707 6 6 0 -1.672974 -1.825909 -0.277252 7 1 0 -0.738500 -2.373764 -0.339938 8 1 0 -2.266245 -2.093843 -1.147634 9 6 0 -1.385214 -0.302530 -0.327150 10 1 0 -2.320169 0.245185 -0.270976 11 1 0 -0.928137 -0.068707 -1.285141 12 6 0 -0.464160 0.138891 0.782937 13 1 0 0.481976 -0.373591 0.826967 14 6 0 -0.735851 1.080889 1.660614 15 1 0 -1.670853 1.610644 1.652558 16 1 0 -0.036613 1.362521 2.424417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074571 0.000000 3 H 1.073292 1.824507 0.000000 4 C 1.315548 2.092415 2.090864 0.000000 5 H 2.071770 3.041779 2.414417 1.076911 0.000000 6 C 2.506902 2.767825 3.486889 1.508392 2.196305 7 H 2.634279 2.447024 3.705208 2.137302 3.072841 8 H 3.170587 3.467791 4.079026 2.129846 2.557622 9 C 3.612994 3.937351 4.481459 2.538088 2.823367 10 H 3.988159 4.547674 4.693678 2.764814 2.617118 11 H 4.503403 4.678944 5.442713 3.457761 3.795981 12 C 3.763629 3.956569 4.530275 3.070599 3.443016 13 H 3.849288 3.744512 4.683452 3.442286 4.068312 14 C 4.398580 4.749705 4.931171 3.769992 3.856627 15 H 4.751129 5.298803 5.171188 3.963605 3.753128 16 H 4.937554 5.175588 5.380604 4.541830 4.695785 6 7 8 9 10 6 C 0.000000 7 H 1.085042 0.000000 8 H 1.086888 1.750638 0.000000 9 C 1.551122 2.169888 2.158289 0.000000 10 H 2.169869 3.060283 2.498498 1.085029 0.000000 11 H 2.158328 2.498532 2.431176 1.086894 1.750660 12 C 2.538832 2.765781 3.458282 1.508471 2.137007 13 H 2.823532 2.617617 3.796187 2.196232 3.072520 14 C 3.617043 3.992098 4.506361 2.507335 2.634294 15 H 3.941328 4.551355 4.681751 2.767863 2.446645 16 H 4.488070 4.700439 5.447684 3.487440 3.705159 11 12 13 14 15 11 H 0.000000 12 C 2.129629 0.000000 13 H 2.557806 1.076917 0.000000 14 C 3.167967 1.315862 2.072096 0.000000 15 H 3.464379 2.092464 3.041950 1.074679 0.000000 16 H 4.074806 2.091536 2.415547 1.073147 1.824300 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 -2.188768 -0.987257 -0.190920 2 1 0 -2.330783 -0.922250 -1.254079 3 1 0 -2.666640 -1.811516 0.303237 4 6 0 -1.463785 -0.109250 0.467998 5 1 0 -1.339747 -0.212436 1.532753 6 6 0 -0.762343 1.073882 -0.151214 7 1 0 -0.919531 1.076608 -1.224807 8 1 0 -1.192025 1.991157 0.242873 9 6 0 0.759251 1.073491 0.150002 10 1 0 0.916426 1.077294 1.223580 11 1 0 1.189665 1.989971 -0.245152 12 6 0 1.460883 -0.110597 -0.467361 13 1 0 1.335981 -0.215804 -1.531824 14 6 0 2.193142 -0.982950 0.191645 15 1 0 2.336567 -0.914767 1.254525 16 1 0 2.679807 -1.802164 -0.302004 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7540912 2.1795991 1.7799547 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 218.6502600481 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) = -231.691660189 A.U. after 11 cycles Convg = 0.2013D-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 0.000257023 0.000073347 0.000125903 2 1 -0.000028087 -0.000080365 -0.000047109 3 1 -0.000037616 -0.000084618 -0.000061047 4 6 -0.000205119 0.000473828 0.000081728 5 1 0.000003323 -0.000023826 -0.000073431 6 6 0.000453733 -0.000275602 0.000083150 7 1 0.000004491 0.000035834 -0.000035149 8 1 0.000012733 0.000271588 -0.000130961 9 6 -0.000651831 0.000079907 0.000482362 10 1 -0.000036796 -0.000044469 -0.000080700 11 1 0.000008103 -0.000261432 -0.000076463 12 6 0.000460879 0.000090922 0.000033995 13 1 -0.000016284 0.000017229 -0.000029809 14 6 -0.000300042 -0.000103458 -0.000421794 15 1 0.000089664 0.000077157 -0.000066242 16 1 -0.000014173 -0.000246041 0.000215568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651831 RMS 0.000211454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000470466 RMS 0.000150505 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 Trust test= 7.19D-01 RLast= 1.61D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00137 0.00238 0.00275 0.01286 0.01447 Eigenvalues --- 0.02680 0.02927 0.03059 0.03606 0.04027 Eigenvalues --- 0.04662 0.05337 0.05479 0.09154 0.11389 Eigenvalues --- 0.12781 0.13268 0.15918 0.15985 0.16000 Eigenvalues --- 0.16013 0.16081 0.16388 0.21901 0.21982 Eigenvalues --- 0.22127 0.25585 0.28574 0.29670 0.32183 Eigenvalues --- 0.37044 0.37227 0.37229 0.37230 0.37231 Eigenvalues --- 0.37236 0.37245 0.37327 0.37454 0.37548 Eigenvalues --- 0.55485 0.659321000.000001000.000001000.00000 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=-9.67604918D-06. Quartic linear search produced a step of -0.21212. Iteration 1 RMS(Cart)= 0.00336894 RMS(Int)= 0.00001022 Iteration 2 RMS(Cart)= 0.00001064 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03064 0.00002 -0.00003 0.00007 0.00003 2.03068 R2 2.02823 -0.00001 0.00000 0.00001 0.00000 2.02823 R3 2.48603 0.00013 0.00010 -0.00017 -0.00007 2.48596 R4 2.03507 -0.00003 0.00003 -0.00020 -0.00017 2.03490 R5 2.85045 -0.00007 -0.00049 0.00051 0.00001 2.85046 R6 2.05043 -0.00001 -0.00007 0.00004 -0.00002 2.05041 R7 2.05392 0.00003 -0.00005 0.00017 0.00012 2.05404 R8 2.93120 -0.00047 0.00059 -0.00163 -0.00105 2.93015 R9 2.05041 0.00001 -0.00007 0.00005 -0.00002 2.05039 R10 2.05393 0.00001 -0.00008 0.00017 0.00009 2.05402 R11 2.85060 -0.00011 -0.00054 0.00031 -0.00023 2.85037 R12 2.03508 -0.00002 -0.00001 -0.00005 -0.00006 2.03502 R13 2.48662 -0.00033 -0.00037 -0.00002 -0.00039 2.48623 R14 2.03085 -0.00004 -0.00007 0.00006 -0.00001 2.03084 R15 2.02795 0.00008 -0.00004 0.00028 0.00024 2.02819 A1 2.02989 -0.00001 0.00004 -0.00006 -0.00001 2.02988 A2 2.12705 0.00000 -0.00008 -0.00002 -0.00010 2.12695 A3 2.12623 0.00002 0.00004 0.00008 0.00012 2.12635 A4 2.08833 0.00017 0.00011 0.00056 0.00066 2.08900 A5 2.18236 -0.00025 -0.00010 -0.00058 -0.00068 2.18168 A6 2.01249 0.00007 -0.00001 0.00003 0.00002 2.01251 A7 1.91855 0.00013 0.00023 0.00046 0.00069 1.91924 A8 1.90634 0.00028 -0.00009 0.00100 0.00091 1.90724 A9 1.95655 -0.00035 -0.00010 -0.00125 -0.00136 1.95519 A10 1.87482 0.00000 0.00017 0.00057 0.00074 1.87557 A11 1.91161 0.00013 0.00025 0.00032 0.00058 1.91219 A12 1.89400 -0.00017 -0.00046 -0.00104 -0.00150 1.89250 A13 1.91160 0.00011 0.00025 0.00031 0.00056 1.91216 A14 1.89405 -0.00015 -0.00050 -0.00109 -0.00159 1.89245 A15 1.95735 -0.00033 -0.00041 -0.00133 -0.00173 1.95561 A16 1.87487 0.00000 0.00025 0.00058 0.00083 1.87570 A17 1.91805 0.00017 0.00033 0.00089 0.00123 1.91928 A18 1.90593 0.00022 0.00009 0.00069 0.00078 1.90671 A19 2.01227 0.00014 0.00014 -0.00006 0.00007 2.01234 A20 2.18250 -0.00031 -0.00012 -0.00064 -0.00076 2.18174 A21 2.08840 0.00017 -0.00002 0.00073 0.00071 2.08911 A22 2.12648 0.00008 -0.00017 0.00058 0.00041 2.12689 A23 2.12712 -0.00012 0.00002 -0.00060 -0.00058 2.12654 A24 2.02958 0.00005 0.00014 0.00002 0.00016 2.02974 D1 -3.13445 -0.00010 -0.00159 0.00005 -0.00155 -3.13599 D2 0.00675 -0.00006 -0.00133 0.00040 -0.00093 0.00581 D3 0.00099 0.00007 0.00025 0.00094 0.00119 0.00218 D4 -3.14100 0.00012 0.00051 0.00129 0.00180 -3.13919 D5 -0.02969 -0.00009 0.00801 -0.00932 -0.00131 -0.03099 D6 2.02321 0.00014 0.00830 -0.00776 0.00054 2.02374 D7 -2.16019 -0.00011 0.00760 -0.00920 -0.00160 -2.16179 D8 3.11152 -0.00005 0.00826 -0.00898 -0.00072 3.11080 D9 -1.11877 0.00019 0.00855 -0.00743 0.00113 -1.11764 D10 0.98102 -0.00007 0.00785 -0.00886 -0.00101 0.98000 D11 -1.01352 -0.00003 0.00596 -0.00443 0.00153 -1.01200 D12 -3.05538 -0.00001 0.00580 -0.00468 0.00113 -3.05426 D13 1.12083 0.00003 0.00629 -0.00397 0.00231 1.12314 D14 3.13521 -0.00005 0.00556 -0.00440 0.00116 3.13637 D15 1.09335 -0.00002 0.00540 -0.00465 0.00076 1.09411 D16 -1.01362 0.00002 0.00588 -0.00394 0.00194 -1.01168 D17 1.09342 -0.00002 0.00547 -0.00467 0.00080 1.09422 D18 -0.94844 0.00000 0.00532 -0.00492 0.00040 -0.94804 D19 -3.05541 0.00004 0.00580 -0.00422 0.00159 -3.05383 D20 0.97955 -0.00016 0.00686 -0.01402 -0.00716 0.97239 D21 -2.16867 -0.00003 0.00956 -0.00916 0.00039 -2.16828 D22 3.11023 -0.00013 0.00714 -0.01390 -0.00676 3.10347 D23 -0.03799 0.00000 0.00984 -0.00905 0.00079 -0.03720 D24 -1.12054 0.00010 0.00769 -0.01226 -0.00457 -1.12511 D25 2.01443 0.00023 0.01039 -0.00741 0.00298 2.01740 D26 0.01315 -0.00018 -0.00196 -0.00473 -0.00669 0.00647 D27 -3.12903 -0.00033 -0.00318 -0.00741 -0.01059 -3.13963 D28 -3.13534 -0.00004 0.00085 0.00032 0.00117 -3.13417 D29 0.00566 -0.00019 -0.00037 -0.00237 -0.00274 0.00292 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.016146 0.001800 NO RMS Displacement 0.003369 0.001200 NO Predicted change in Energy=-6.295177D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.010973 -3.121642 1.840960 2 1 0 -1.085585 -3.653288 1.715463 3 1 0 -2.584393 -3.364760 2.715055 4 6 0 -2.417048 -2.219937 0.973432 5 1 0 -3.348195 -1.704259 1.136484 6 6 0 -1.671803 -1.825321 -0.277231 7 1 0 -0.736727 -2.372186 -0.339398 8 1 0 -2.264808 -2.093174 -1.147896 9 6 0 -1.386684 -0.302038 -0.327993 10 1 0 -2.322164 0.244691 -0.271153 11 1 0 -0.930625 -0.069573 -1.286852 12 6 0 -0.464346 0.138649 0.781157 13 1 0 0.479346 -0.378046 0.827525 14 6 0 -0.736331 1.079216 1.659970 15 1 0 -1.669505 1.612145 1.650066 16 1 0 -0.040020 1.353976 2.429106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073294 1.824516 0.000000 4 C 1.315513 2.092343 2.090903 0.000000 5 H 2.072057 3.041930 2.415066 1.076821 0.000000 6 C 2.506435 2.766938 3.486613 1.508400 2.196255 7 H 2.634264 2.446503 3.705234 2.137798 3.073128 8 H 3.171031 3.467470 4.079394 2.130558 2.558002 9 C 3.611684 3.936655 4.480504 2.536473 2.821072 10 H 3.986233 4.546429 4.691944 2.762677 2.613922 11 H 4.501720 4.677705 5.441366 3.455778 3.793337 12 C 3.760948 3.954447 4.528623 3.068051 3.440807 13 H 3.841362 3.736931 4.676508 3.435542 4.062557 14 C 4.393709 4.745698 4.927216 3.765707 3.852740 15 H 4.749925 5.298116 5.171152 3.962513 3.752374 16 H 4.925620 5.164803 5.368619 4.532340 4.686971 6 7 8 9 10 6 C 0.000000 7 H 1.085031 0.000000 8 H 1.086949 1.751155 0.000000 9 C 1.550569 2.169813 2.156737 0.000000 10 H 2.169783 3.060443 2.497515 1.085019 0.000000 11 H 2.156695 2.497457 2.427821 1.086941 1.751225 12 C 2.536792 2.762992 3.456001 1.508351 2.137776 13 H 2.818250 2.610965 3.791350 2.196148 3.073004 14 C 3.614442 3.988690 4.503822 2.506555 2.634489 15 H 3.940895 4.550048 4.681065 2.767092 2.446830 16 H 4.482735 4.694071 5.443112 3.486757 3.705414 11 12 13 14 15 11 H 0.000000 12 C 2.130125 0.000000 13 H 2.560032 1.076884 0.000000 14 C 3.168790 1.315658 2.072306 0.000000 15 H 3.464045 2.092511 3.042203 1.074674 0.000000 16 H 4.077746 2.091126 2.415513 1.073272 1.824493 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 -2.186795 -0.987130 -0.190155 2 1 0 -2.329798 -0.921819 -1.253182 3 1 0 -2.665718 -1.810504 0.304462 4 6 0 -1.461815 -0.108845 0.468324 5 1 0 -1.337489 -0.210854 1.533068 6 6 0 -0.761182 1.074038 -0.152298 7 1 0 -0.917611 1.075772 -1.225992 8 1 0 -1.189917 1.992057 0.241256 9 6 0 0.759482 1.073815 0.150758 10 1 0 0.915880 1.077425 1.224441 11 1 0 1.188791 1.990779 -0.244605 12 6 0 1.459936 -0.110198 -0.467789 13 1 0 1.329681 -0.217900 -1.531327 14 6 0 2.190332 -0.983817 0.191200 15 1 0 2.337870 -0.913575 1.253379 16 1 0 2.668566 -1.808565 -0.301745 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7502866 2.1839421 1.7825878 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 218.7204594920 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) = -231.691666071 A.U. after 9 cycles Convg = 0.3856D-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 0.000098077 -0.000107798 0.000112237 2 1 -0.000010300 -0.000023724 -0.000005732 3 1 0.000012337 -0.000012270 -0.000003323 4 6 -0.000071209 0.000186260 -0.000093821 5 1 -0.000024878 -0.000002780 -0.000026473 6 6 0.000024759 -0.000170128 0.000110533 7 1 -0.000037285 0.000042215 -0.000038072 8 1 0.000010982 0.000056641 -0.000017536 9 6 0.000010765 0.000218163 0.000013289 10 1 0.000039895 -0.000023738 -0.000058968 11 1 -0.000041555 -0.000061929 -0.000062530 12 6 0.000003519 -0.000205643 0.000179794 13 1 0.000028273 0.000107063 -0.000068698 14 6 -0.000145284 -0.000038028 0.000022734 15 1 0.000076957 0.000019066 -0.000043021 16 1 0.000024948 0.000016630 -0.000020415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218163 RMS 0.000081892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000197509 RMS 0.000043079 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 Trust test= 9.34D-01 RLast= 1.86D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00142 0.00243 0.00329 0.01293 0.01592 Eigenvalues --- 0.02687 0.02942 0.03135 0.03430 0.04043 Eigenvalues --- 0.04764 0.05342 0.05524 0.09144 0.11034 Eigenvalues --- 0.12802 0.13070 0.15923 0.15956 0.16000 Eigenvalues --- 0.16009 0.16037 0.16403 0.21609 0.21963 Eigenvalues --- 0.22181 0.24990 0.28600 0.29665 0.31741 Eigenvalues --- 0.37066 0.37211 0.37228 0.37230 0.37231 Eigenvalues --- 0.37237 0.37240 0.37302 0.37458 0.37562 Eigenvalues --- 0.55541 0.658041000.000001000.000001000.00000 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=-1.91030689D-06. Quartic linear search produced a step of -0.06182. Iteration 1 RMS(Cart)= 0.00240859 RMS(Int)= 0.00000276 Iteration 2 RMS(Cart)= 0.00000405 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00002 0.00002 2.03069 R2 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02822 R3 2.48596 0.00020 0.00000 0.00025 0.00026 2.48621 R4 2.03490 0.00002 0.00001 0.00000 0.00001 2.03491 R5 2.85046 -0.00003 0.00000 -0.00013 -0.00013 2.85033 R6 2.05041 -0.00005 0.00000 -0.00012 -0.00012 2.05029 R7 2.05404 -0.00001 -0.00001 0.00002 0.00001 2.05405 R8 2.93015 0.00003 0.00006 0.00021 0.00028 2.93043 R9 2.05039 -0.00005 0.00000 -0.00010 -0.00010 2.05029 R10 2.05402 0.00002 -0.00001 0.00008 0.00007 2.05409 R11 2.85037 0.00002 0.00001 -0.00006 -0.00005 2.85032 R12 2.03502 -0.00003 0.00000 -0.00007 -0.00007 2.03495 R13 2.48623 -0.00002 0.00002 -0.00008 -0.00006 2.48617 R14 2.03084 -0.00006 0.00000 -0.00012 -0.00012 2.03072 R15 2.02819 0.00001 -0.00001 0.00008 0.00007 2.02826 A1 2.02988 -0.00002 0.00000 -0.00011 -0.00011 2.02977 A2 2.12695 0.00000 0.00001 -0.00001 0.00000 2.12695 A3 2.12635 0.00002 -0.00001 0.00013 0.00012 2.12647 A4 2.08900 0.00006 -0.00004 0.00037 0.00033 2.08933 A5 2.18168 -0.00008 0.00004 -0.00044 -0.00040 2.18128 A6 2.01251 0.00002 0.00000 0.00007 0.00007 2.01258 A7 1.91924 0.00001 -0.00004 0.00033 0.00029 1.91952 A8 1.90724 0.00004 -0.00006 0.00027 0.00021 1.90745 A9 1.95519 0.00002 0.00008 0.00023 0.00031 1.95550 A10 1.87557 0.00001 -0.00005 0.00005 0.00001 1.87557 A11 1.91219 -0.00001 -0.00004 0.00002 -0.00002 1.91217 A12 1.89250 -0.00006 0.00009 -0.00092 -0.00082 1.89168 A13 1.91216 0.00001 -0.00003 0.00000 -0.00003 1.91212 A14 1.89245 -0.00005 0.00010 -0.00080 -0.00070 1.89176 A15 1.95561 -0.00006 0.00011 -0.00008 0.00002 1.95564 A16 1.87570 -0.00002 -0.00005 -0.00011 -0.00016 1.87554 A17 1.91928 0.00002 -0.00008 0.00037 0.00029 1.91957 A18 1.90671 0.00009 -0.00005 0.00060 0.00055 1.90727 A19 2.01234 0.00006 0.00000 0.00025 0.00025 2.01259 A20 2.18174 -0.00009 0.00005 -0.00053 -0.00049 2.18125 A21 2.08911 0.00003 -0.00004 0.00029 0.00024 2.08935 A22 2.12689 0.00001 -0.00003 0.00018 0.00015 2.12704 A23 2.12654 -0.00002 0.00004 -0.00022 -0.00019 2.12636 A24 2.02974 0.00001 -0.00001 0.00005 0.00004 2.02979 D1 -3.13599 -0.00003 0.00010 -0.00179 -0.00169 -3.13768 D2 0.00581 -0.00002 0.00006 -0.00055 -0.00049 0.00533 D3 0.00218 0.00000 -0.00007 -0.00014 -0.00021 0.00197 D4 -3.13919 0.00001 -0.00011 0.00110 0.00099 -3.13820 D5 -0.03099 -0.00002 0.00008 -0.00080 -0.00072 -0.03172 D6 2.02374 0.00002 -0.00003 -0.00039 -0.00042 2.02332 D7 -2.16179 -0.00002 0.00010 -0.00122 -0.00112 -2.16291 D8 3.11080 0.00000 0.00004 0.00039 0.00043 3.11124 D9 -1.11764 0.00003 -0.00007 0.00080 0.00073 -1.11691 D10 0.98000 -0.00001 0.00006 -0.00002 0.00004 0.98004 D11 -1.01200 -0.00003 -0.00009 -0.00298 -0.00307 -1.01507 D12 -3.05426 0.00002 -0.00007 -0.00240 -0.00247 -3.05672 D13 1.12314 -0.00003 -0.00014 -0.00256 -0.00271 1.12044 D14 3.13637 -0.00004 -0.00007 -0.00356 -0.00364 3.13273 D15 1.09411 0.00000 -0.00005 -0.00298 -0.00303 1.09108 D16 -1.01168 -0.00004 -0.00012 -0.00315 -0.00327 -1.01495 D17 1.09422 -0.00001 -0.00005 -0.00312 -0.00317 1.09105 D18 -0.94804 0.00004 -0.00002 -0.00254 -0.00256 -0.95060 D19 -3.05383 -0.00001 -0.00010 -0.00270 -0.00280 -3.05663 D20 0.97239 0.00004 0.00044 0.00574 0.00618 0.97857 D21 -2.16828 -0.00002 -0.00002 0.00358 0.00356 -2.16472 D22 3.10347 0.00003 0.00042 0.00594 0.00636 3.10983 D23 -0.03720 -0.00003 -0.00005 0.00379 0.00374 -0.03347 D24 -1.12511 0.00007 0.00028 0.00638 0.00667 -1.11844 D25 2.01740 0.00001 -0.00018 0.00423 0.00405 2.02145 D26 0.00647 -0.00003 0.00041 -0.00098 -0.00056 0.00590 D27 -3.13963 0.00006 0.00065 0.00067 0.00133 -3.13830 D28 -3.13417 -0.00009 -0.00007 -0.00322 -0.00329 -3.13746 D29 0.00292 0.00000 0.00017 -0.00157 -0.00140 0.00153 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.005921 0.001800 NO RMS Displacement 0.002409 0.001200 NO Predicted change in Energy=-9.813642D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.010595 -3.121566 1.841268 2 1 0 -1.086643 -3.655214 1.713633 3 1 0 -2.583267 -3.364760 2.715826 4 6 0 -2.416548 -2.218573 0.974818 5 1 0 -3.346931 -1.701832 1.138903 6 6 0 -1.672383 -1.825154 -0.276782 7 1 0 -0.738193 -2.373239 -0.340405 8 1 0 -2.266899 -2.091810 -1.146791 9 6 0 -1.385306 -0.302126 -0.328695 10 1 0 -2.320196 0.245733 -0.274103 11 1 0 -0.927862 -0.071878 -1.287471 12 6 0 -0.464014 0.138591 0.781276 13 1 0 0.481454 -0.374913 0.826065 14 6 0 -0.738216 1.077839 1.660763 15 1 0 -1.671983 1.609588 1.650521 16 1 0 -0.042276 1.353766 2.429867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074597 0.000000 3 H 1.073288 1.824456 0.000000 4 C 1.315648 2.092470 2.091088 0.000000 5 H 2.072379 3.042190 2.415616 1.076828 0.000000 6 C 2.506234 2.766580 3.486517 1.508331 2.196243 7 H 2.634141 2.446211 3.705126 2.137898 3.073215 8 H 3.170896 3.466880 4.079252 2.130655 2.557918 9 C 3.612335 3.937448 4.481511 2.536804 2.821522 10 H 3.988653 4.548641 4.695161 2.764397 2.616061 11 H 4.501324 4.676765 5.441491 3.455783 3.794197 12 C 3.760867 3.955997 4.528486 3.066931 3.438933 13 H 3.845133 3.742604 4.680053 3.437968 4.063879 14 C 4.391644 4.746155 4.924841 3.762134 3.847636 15 H 4.747090 5.297617 5.168119 3.958001 3.746025 16 H 4.924361 5.166583 5.366833 4.529452 4.682308 6 7 8 9 10 6 C 0.000000 7 H 1.084968 0.000000 8 H 1.086955 1.751115 0.000000 9 C 1.550716 2.169885 2.156260 0.000000 10 H 2.169848 3.060416 2.495703 1.084965 0.000000 11 H 2.156335 2.495830 2.427537 1.086978 1.751110 12 C 2.536914 2.764530 3.455796 1.508325 2.137923 13 H 2.821078 2.615625 3.793856 2.196261 3.073242 14 C 3.613048 3.989312 4.501768 2.506187 2.634155 15 H 3.938521 4.549578 4.677524 2.766610 2.446315 16 H 4.482045 4.695665 5.441822 3.486456 3.705147 11 12 13 14 15 11 H 0.000000 12 C 2.130532 0.000000 13 H 2.558327 1.076848 0.000000 14 C 3.170158 1.315626 2.072391 0.000000 15 H 3.465955 2.092512 3.042246 1.074608 0.000000 16 H 4.078643 2.091020 2.415534 1.073307 1.824492 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 -2.187024 -0.986147 -0.191096 2 1 0 -2.332404 -0.917566 -1.253603 3 1 0 -2.666047 -1.810273 0.302159 4 6 0 -1.460426 -0.109846 0.468510 5 1 0 -1.334806 -0.213947 1.532907 6 6 0 -0.760840 1.074332 -0.150655 7 1 0 -0.918775 1.078613 -1.224058 8 1 0 -1.188640 1.991617 0.245636 9 6 0 0.760399 1.074226 0.150260 10 1 0 0.918285 1.079005 1.223666 11 1 0 1.188499 1.991217 -0.246450 12 6 0 1.459903 -0.110273 -0.468369 13 1 0 1.333184 -0.215611 -1.532535 14 6 0 2.187933 -0.985248 0.191376 15 1 0 2.334312 -0.915593 1.253687 16 1 0 2.666721 -1.809724 -0.301564 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7472461 2.1854069 1.7833449 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 218.7289591903 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) = -231.691666906 A.U. after 9 cycles Convg = 0.3370D-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 -0.000033648 -0.000065010 -0.000025475 2 1 0.000016238 0.000035158 0.000016716 3 1 0.000013447 0.000020321 0.000012575 4 6 -0.000019298 -0.000014198 -0.000047125 5 1 0.000016756 0.000019970 0.000027264 6 6 -0.000013721 -0.000035424 0.000024318 7 1 -0.000008247 0.000021802 -0.000002943 8 1 -0.000000750 -0.000013984 0.000000269 9 6 0.000034565 0.000044909 -0.000007696 10 1 0.000010877 -0.000014488 0.000000491 11 1 -0.000012667 -0.000003420 -0.000000337 12 6 0.000016867 0.000003956 -0.000077046 13 1 -0.000027511 -0.000011442 0.000031363 14 6 0.000022874 0.000043220 0.000043976 15 1 0.000001161 -0.000031489 0.000006687 16 1 -0.000016942 0.000000118 -0.000003036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077046 RMS 0.000026251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045956 RMS 0.000014730 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 Trust test= 8.51D-01 RLast= 1.65D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00141 0.00224 0.00322 0.01326 0.01732 Eigenvalues --- 0.02662 0.02882 0.03398 0.03930 0.04166 Eigenvalues --- 0.04862 0.05344 0.05518 0.09144 0.10707 Eigenvalues --- 0.12791 0.13249 0.15928 0.15978 0.16001 Eigenvalues --- 0.16005 0.16187 0.16444 0.21220 0.21938 Eigenvalues --- 0.22168 0.24650 0.28577 0.29819 0.32011 Eigenvalues --- 0.37069 0.37174 0.37228 0.37230 0.37231 Eigenvalues --- 0.37238 0.37257 0.37281 0.37446 0.37466 Eigenvalues --- 0.55084 0.661051000.000001000.000001000.00000 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=-2.35615264D-07. Quartic linear search produced a step of -0.12958. Iteration 1 RMS(Cart)= 0.00113420 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03069 -0.00001 0.00000 -0.00001 -0.00001 2.03068 R2 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02822 R3 2.48621 0.00001 -0.00003 0.00008 0.00004 2.48626 R4 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R5 2.85033 -0.00001 0.00002 -0.00008 -0.00006 2.85027 R6 2.05029 -0.00002 0.00002 -0.00007 -0.00006 2.05023 R7 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R8 2.93043 0.00004 -0.00004 0.00023 0.00020 2.93062 R9 2.05029 -0.00002 0.00001 -0.00007 -0.00006 2.05023 R10 2.05409 -0.00001 -0.00001 0.00000 -0.00001 2.05408 R11 2.85032 0.00000 0.00001 -0.00003 -0.00003 2.85029 R12 2.03495 -0.00002 0.00001 -0.00006 -0.00005 2.03490 R13 2.48617 0.00004 0.00001 0.00007 0.00008 2.48625 R14 2.03072 -0.00002 0.00002 -0.00007 -0.00005 2.03066 R15 2.02826 -0.00001 -0.00001 -0.00002 -0.00002 2.02823 A1 2.02977 0.00000 0.00001 0.00001 0.00002 2.02979 A2 2.12695 -0.00001 0.00000 -0.00005 -0.00005 2.12690 A3 2.12647 0.00000 -0.00002 0.00004 0.00003 2.12650 A4 2.08933 -0.00001 -0.00004 0.00005 0.00000 2.08933 A5 2.18128 -0.00001 0.00005 -0.00014 -0.00009 2.18120 A6 2.01258 0.00001 -0.00001 0.00009 0.00008 2.01266 A7 1.91952 0.00001 -0.00004 0.00007 0.00003 1.91956 A8 1.90745 -0.00001 -0.00003 0.00006 0.00003 1.90748 A9 1.95550 0.00000 -0.00004 0.00004 0.00000 1.95551 A10 1.87557 0.00000 0.00000 -0.00001 -0.00001 1.87556 A11 1.91217 -0.00002 0.00000 -0.00008 -0.00008 1.91209 A12 1.89168 0.00001 0.00011 -0.00008 0.00003 1.89171 A13 1.91212 -0.00001 0.00000 -0.00007 -0.00006 1.91206 A14 1.89176 0.00000 0.00009 -0.00013 -0.00004 1.89172 A15 1.95564 -0.00001 0.00000 -0.00011 -0.00011 1.95553 A16 1.87554 0.00000 0.00002 -0.00003 -0.00001 1.87553 A17 1.91957 0.00000 -0.00004 0.00000 -0.00004 1.91953 A18 1.90727 0.00001 -0.00007 0.00033 0.00026 1.90753 A19 2.01259 0.00001 -0.00003 0.00011 0.00007 2.01266 A20 2.18125 0.00001 0.00006 -0.00010 -0.00003 2.18122 A21 2.08935 -0.00001 -0.00003 -0.00001 -0.00004 2.08931 A22 2.12704 -0.00002 -0.00002 -0.00009 -0.00011 2.12693 A23 2.12636 0.00002 0.00002 0.00008 0.00010 2.12646 A24 2.02979 0.00000 -0.00001 0.00001 0.00001 2.02980 D1 -3.13768 0.00005 0.00022 0.00109 0.00131 -3.13637 D2 0.00533 0.00003 0.00006 0.00017 0.00024 0.00556 D3 0.00197 -0.00001 0.00003 -0.00016 -0.00013 0.00185 D4 -3.13820 -0.00003 -0.00013 -0.00107 -0.00120 -3.13940 D5 -0.03172 0.00000 0.00009 -0.00013 -0.00003 -0.03175 D6 2.02332 0.00000 0.00005 -0.00007 -0.00001 2.02331 D7 -2.16291 0.00002 0.00014 -0.00010 0.00004 -2.16287 D8 3.11124 -0.00002 -0.00006 -0.00101 -0.00106 3.11017 D9 -1.11691 -0.00002 -0.00010 -0.00095 -0.00104 -1.11795 D10 0.98004 0.00000 0.00000 -0.00098 -0.00099 0.97906 D11 -1.01507 0.00000 0.00040 -0.00082 -0.00042 -1.01549 D12 -3.05672 0.00000 0.00032 -0.00068 -0.00036 -3.05708 D13 1.12044 -0.00001 0.00035 -0.00094 -0.00058 1.11985 D14 3.13273 0.00000 0.00047 -0.00088 -0.00040 3.13233 D15 1.09108 0.00000 0.00039 -0.00073 -0.00034 1.09073 D16 -1.01495 -0.00001 0.00042 -0.00099 -0.00057 -1.01552 D17 1.09105 0.00000 0.00041 -0.00077 -0.00036 1.09069 D18 -0.95060 0.00001 0.00033 -0.00063 -0.00030 -0.95090 D19 -3.05663 -0.00001 0.00036 -0.00089 -0.00053 -3.05716 D20 0.97857 0.00000 -0.00080 0.00161 0.00081 0.97937 D21 -2.16472 0.00002 -0.00046 0.00235 0.00189 -2.16283 D22 3.10983 -0.00002 -0.00082 0.00145 0.00063 3.11045 D23 -0.03347 0.00001 -0.00048 0.00219 0.00171 -0.03176 D24 -1.11844 -0.00001 -0.00086 0.00161 0.00075 -1.11769 D25 2.02145 0.00001 -0.00052 0.00236 0.00183 2.02328 D26 0.00590 0.00001 0.00007 -0.00052 -0.00045 0.00545 D27 -3.13830 -0.00002 -0.00017 -0.00069 -0.00086 -3.13916 D28 -3.13746 0.00003 0.00043 0.00025 0.00068 -3.13678 D29 0.00153 0.00001 0.00018 0.00009 0.00027 0.00179 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003553 0.001800 NO RMS Displacement 0.001134 0.001200 YES Predicted change in Energy=-1.367223D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.010426 -3.120985 1.841335 2 1 0 -1.086529 -3.654687 1.713577 3 1 0 -2.582326 -3.363121 2.716688 4 6 0 -2.416450 -2.218050 0.974825 5 1 0 -3.346174 -1.700350 1.139614 6 6 0 -1.672513 -1.825137 -0.277030 7 1 0 -0.738493 -2.373437 -0.340772 8 1 0 -2.267296 -2.091834 -1.146845 9 6 0 -1.384957 -0.302108 -0.329354 10 1 0 -2.319700 0.245973 -0.275056 11 1 0 -0.927370 -0.072309 -1.288162 12 6 0 -0.463878 0.138537 0.780803 13 1 0 0.481705 -0.374700 0.825608 14 6 0 -0.738896 1.076729 1.661222 15 1 0 -1.673073 1.607708 1.651305 16 1 0 -0.043482 1.352225 2.430938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074590 0.000000 3 H 1.073285 1.824459 0.000000 4 C 1.315670 2.092455 2.091122 0.000000 5 H 2.072399 3.042180 2.415664 1.076826 0.000000 6 C 2.506168 2.766432 3.486474 1.508298 2.196268 7 H 2.634052 2.446033 3.705031 2.137868 3.073205 8 H 3.170860 3.466804 4.079497 2.130648 2.558346 9 C 3.612363 3.937309 4.481279 2.536867 2.821226 10 H 3.988881 4.548683 4.695218 2.764593 2.615935 11 H 4.501243 4.676451 5.441245 3.455817 3.794104 12 C 3.760455 3.955541 4.527370 3.066542 3.437714 13 H 3.845062 3.742480 4.679223 3.437951 4.063078 14 C 4.389764 4.744458 4.921840 3.760438 3.844755 15 H 4.744519 5.295348 5.164390 3.955586 3.742238 16 H 4.922002 5.164467 5.363009 4.527483 4.679049 6 7 8 9 10 6 C 0.000000 7 H 1.084938 0.000000 8 H 1.086956 1.751083 0.000000 9 C 1.550820 2.169896 2.156371 0.000000 10 H 2.169874 3.060367 2.495618 1.084936 0.000000 11 H 2.156393 2.495679 2.427727 1.086971 1.751076 12 C 2.536892 2.764662 3.455821 1.508311 2.137862 13 H 2.821389 2.616157 3.794223 2.196277 3.073201 14 C 3.612380 3.988938 4.501227 2.506188 2.634059 15 H 3.937373 4.548772 4.676469 2.766482 2.446082 16 H 4.481346 4.695314 5.441271 3.486486 3.705046 11 12 13 14 15 11 H 0.000000 12 C 2.130703 0.000000 13 H 2.558311 1.076822 0.000000 14 C 3.170910 1.315666 2.072380 0.000000 15 H 3.466842 2.092460 3.042167 1.074581 0.000000 16 H 4.079492 2.091104 2.415610 1.073295 1.824463 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 2.186534 -0.986026 0.191354 2 1 0 2.331958 -0.916981 1.253818 3 1 0 2.664426 -1.811117 -0.301379 4 6 0 1.459922 -0.109938 -0.468566 5 1 0 1.333227 -0.215145 -1.532725 6 6 0 0.760738 1.074628 0.150229 7 1 0 0.918917 1.079384 1.223564 8 1 0 1.188584 1.991670 -0.246575 9 6 0 -0.760697 1.074633 -0.150236 10 1 0 -0.918844 1.079350 -1.223573 11 1 0 -1.188544 1.991724 0.246496 12 6 0 -1.459920 -0.109927 0.468559 13 1 0 -1.333491 -0.214962 1.532763 14 6 0 -2.186516 -0.986029 -0.191350 15 1 0 -2.332009 -0.916989 -1.253795 16 1 0 -2.664593 -1.810974 0.301468 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7440623 2.1867985 1.7839848 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 218.7386472655 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) = -231.691667004 A.U. after 14 cycles Convg = 0.2082D-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 -0.000000626 0.000027030 0.000004618 2 1 -0.000003288 -0.000003420 -0.000004970 3 1 -0.000010396 -0.000011718 -0.000010477 4 6 0.000027158 0.000010241 0.000028127 5 1 -0.000004762 -0.000011497 0.000000344 6 6 -0.000026115 -0.000009877 -0.000010205 7 1 0.000005801 0.000005324 -0.000000390 8 1 0.000003086 -0.000002665 -0.000006790 9 6 0.000022765 0.000011137 -0.000012737 10 1 -0.000008098 -0.000004214 0.000001211 11 1 -0.000002553 -0.000000206 0.000007325 12 6 -0.000014757 -0.000000947 0.000004815 13 1 0.000000656 -0.000001488 0.000007533 14 6 0.000021251 -0.000009190 0.000000027 15 1 -0.000009425 -0.000004333 0.000002311 16 1 -0.000000697 0.000005822 -0.000010740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028127 RMS 0.000011182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022072 RMS 0.000006249 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 Trust test= 7.15D-01 RLast= 4.62D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00141 0.00222 0.00311 0.01456 0.01778 Eigenvalues --- 0.02773 0.03276 0.03407 0.04049 0.04418 Eigenvalues --- 0.04756 0.05353 0.05523 0.09142 0.10408 Eigenvalues --- 0.12790 0.13237 0.15911 0.15966 0.15994 Eigenvalues --- 0.16009 0.16069 0.16360 0.21299 0.21920 Eigenvalues --- 0.22157 0.24516 0.28622 0.29869 0.31966 Eigenvalues --- 0.37038 0.37139 0.37227 0.37229 0.37230 Eigenvalues --- 0.37232 0.37248 0.37324 0.37423 0.37517 Eigenvalues --- 0.55518 0.662501000.000001000.000001000.00000 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=-2.62079215D-08. Quartic linear search produced a step of -0.22176. Iteration 1 RMS(Cart)= 0.00021251 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 -0.00001 0.00000 2.03068 R2 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.48626 -0.00002 -0.00001 -0.00002 -0.00003 2.48623 R4 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R5 2.85027 0.00001 0.00001 0.00001 0.00002 2.85029 R6 2.05023 0.00000 0.00001 -0.00001 0.00000 2.05024 R7 2.05405 0.00000 0.00000 0.00001 0.00001 2.05406 R8 2.93062 0.00000 -0.00004 0.00003 -0.00001 2.93061 R9 2.05023 0.00000 0.00001 0.00000 0.00001 2.05024 R10 2.05408 -0.00001 0.00000 -0.00002 -0.00002 2.05406 R11 2.85029 0.00000 0.00001 0.00000 0.00000 2.85030 R12 2.03490 0.00000 0.00001 -0.00001 0.00000 2.03490 R13 2.48625 -0.00001 -0.00002 0.00001 0.00000 2.48625 R14 2.03066 0.00001 0.00001 0.00000 0.00001 2.03067 R15 2.02823 -0.00001 0.00001 -0.00002 -0.00002 2.02822 A1 2.02979 0.00000 0.00000 0.00002 0.00002 2.02980 A2 2.12690 0.00000 0.00001 -0.00002 -0.00001 2.12689 A3 2.12650 0.00000 -0.00001 0.00000 -0.00001 2.12649 A4 2.08933 -0.00001 0.00000 -0.00006 -0.00006 2.08927 A5 2.18120 0.00001 0.00002 0.00002 0.00003 2.18123 A6 2.01266 0.00000 -0.00002 0.00005 0.00003 2.01269 A7 1.91956 0.00000 -0.00001 0.00000 0.00000 1.91955 A8 1.90748 0.00000 -0.00001 0.00005 0.00005 1.90753 A9 1.95551 0.00000 0.00000 0.00001 0.00001 1.95551 A10 1.87556 0.00000 0.00000 -0.00001 -0.00001 1.87555 A11 1.91209 -0.00001 0.00002 -0.00011 -0.00010 1.91199 A12 1.89171 0.00000 -0.00001 0.00007 0.00006 1.89177 A13 1.91206 -0.00001 0.00001 -0.00008 -0.00006 1.91200 A14 1.89172 0.00000 0.00001 0.00004 0.00004 1.89176 A15 1.95553 0.00000 0.00003 0.00000 0.00002 1.95555 A16 1.87553 0.00000 0.00000 0.00001 0.00001 1.87554 A17 1.91953 0.00001 0.00001 0.00000 0.00001 1.91954 A18 1.90753 0.00000 -0.00006 0.00004 -0.00002 1.90751 A19 2.01266 0.00000 -0.00002 0.00004 0.00002 2.01268 A20 2.18122 0.00000 0.00001 0.00001 0.00002 2.18123 A21 2.08931 -0.00001 0.00001 -0.00005 -0.00004 2.08927 A22 2.12693 0.00000 0.00002 -0.00006 -0.00003 2.12690 A23 2.12646 0.00000 -0.00002 0.00005 0.00003 2.12649 A24 2.02980 0.00000 0.00000 0.00000 0.00000 2.02980 D1 -3.13637 -0.00001 -0.00029 -0.00003 -0.00032 -3.13669 D2 0.00556 0.00000 -0.00005 0.00032 0.00026 0.00583 D3 0.00185 0.00001 0.00003 0.00006 0.00009 0.00193 D4 -3.13940 0.00002 0.00027 0.00040 0.00067 -3.13873 D5 -0.03175 -0.00001 0.00001 -0.00036 -0.00035 -0.03210 D6 2.02331 -0.00001 0.00000 -0.00034 -0.00034 2.02297 D7 -2.16287 0.00000 -0.00001 -0.00022 -0.00023 -2.16310 D8 3.11017 0.00000 0.00024 -0.00003 0.00021 3.11038 D9 -1.11795 0.00001 0.00023 -0.00001 0.00022 -1.11773 D10 0.97906 0.00001 0.00022 0.00011 0.00033 0.97939 D11 -1.01549 0.00000 0.00009 -0.00018 -0.00009 -1.01557 D12 -3.05708 0.00000 0.00008 -0.00017 -0.00009 -3.05717 D13 1.11985 0.00000 0.00013 -0.00023 -0.00011 1.11975 D14 3.13233 0.00000 0.00009 -0.00011 -0.00002 3.13231 D15 1.09073 0.00000 0.00008 -0.00010 -0.00002 1.09071 D16 -1.01552 0.00000 0.00013 -0.00016 -0.00004 -1.01556 D17 1.09069 0.00000 0.00008 -0.00007 0.00002 1.09071 D18 -0.95090 0.00000 0.00007 -0.00005 0.00001 -0.95089 D19 -3.05716 0.00000 0.00012 -0.00012 0.00000 -3.05716 D20 0.97937 0.00000 -0.00018 0.00006 -0.00012 0.97926 D21 -2.16283 0.00000 -0.00042 0.00027 -0.00015 -2.16298 D22 3.11045 0.00000 -0.00014 -0.00004 -0.00018 3.11027 D23 -0.03176 0.00000 -0.00038 0.00017 -0.00021 -0.03196 D24 -1.11769 0.00000 -0.00017 -0.00001 -0.00017 -1.11787 D25 2.02328 0.00000 -0.00041 0.00021 -0.00020 2.02308 D26 0.00545 0.00001 0.00010 0.00018 0.00028 0.00573 D27 -3.13916 0.00001 0.00019 0.00005 0.00024 -3.13892 D28 -3.13678 0.00001 -0.00015 0.00040 0.00025 -3.13653 D29 0.00179 0.00001 -0.00006 0.00027 0.00021 0.00200 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000921 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-2.174495D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0849 -DE/DX = 0.0 ! ! R10 R(9,11) 1.087 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3157 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2983 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8622 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8392 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7097 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9734 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3169 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9824 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.2907 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.0423 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4618 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.5547 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3867 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.5531 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3876 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.0433 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4601 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9812 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.2933 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.317 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.9745 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7086 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.864 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8371 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2987 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.701 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.3188 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1058 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.8744 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -1.8193 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 115.927 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -123.9233 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 178.1997 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -64.054 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 56.0957 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.1831 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -175.1577 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 64.1627 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 179.469 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 62.4944 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -58.1851 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.4921 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -54.4826 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -175.1621 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 56.114 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -123.9213 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 178.2158 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -1.8195 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -64.0391 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 115.9256 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.3124 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.8606 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.7243 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1027 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.010426 -3.120985 1.841335 2 1 0 -1.086529 -3.654687 1.713577 3 1 0 -2.582326 -3.363121 2.716688 4 6 0 -2.416450 -2.218050 0.974825 5 1 0 -3.346174 -1.700350 1.139614 6 6 0 -1.672513 -1.825137 -0.277030 7 1 0 -0.738493 -2.373437 -0.340772 8 1 0 -2.267296 -2.091834 -1.146845 9 6 0 -1.384957 -0.302108 -0.329354 10 1 0 -2.319700 0.245973 -0.275056 11 1 0 -0.927370 -0.072309 -1.288162 12 6 0 -0.463878 0.138537 0.780803 13 1 0 0.481705 -0.374700 0.825608 14 6 0 -0.738896 1.076729 1.661222 15 1 0 -1.673073 1.607708 1.651305 16 1 0 -0.043482 1.352225 2.430938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074590 0.000000 3 H 1.073285 1.824459 0.000000 4 C 1.315670 2.092455 2.091122 0.000000 5 H 2.072399 3.042180 2.415664 1.076826 0.000000 6 C 2.506168 2.766432 3.486474 1.508298 2.196268 7 H 2.634052 2.446033 3.705031 2.137868 3.073205 8 H 3.170860 3.466804 4.079497 2.130648 2.558346 9 C 3.612363 3.937309 4.481279 2.536867 2.821226 10 H 3.988881 4.548683 4.695218 2.764593 2.615935 11 H 4.501243 4.676451 5.441245 3.455817 3.794104 12 C 3.760455 3.955541 4.527370 3.066542 3.437714 13 H 3.845062 3.742480 4.679223 3.437951 4.063078 14 C 4.389764 4.744458 4.921840 3.760438 3.844755 15 H 4.744519 5.295348 5.164390 3.955586 3.742238 16 H 4.922002 5.164467 5.363009 4.527483 4.679049 6 7 8 9 10 6 C 0.000000 7 H 1.084938 0.000000 8 H 1.086956 1.751083 0.000000 9 C 1.550820 2.169896 2.156371 0.000000 10 H 2.169874 3.060367 2.495618 1.084936 0.000000 11 H 2.156393 2.495679 2.427727 1.086971 1.751076 12 C 2.536892 2.764662 3.455821 1.508311 2.137862 13 H 2.821389 2.616157 3.794223 2.196277 3.073201 14 C 3.612380 3.988938 4.501227 2.506188 2.634059 15 H 3.937373 4.548772 4.676469 2.766482 2.446082 16 H 4.481346 4.695314 5.441271 3.486486 3.705046 11 12 13 14 15 11 H 0.000000 12 C 2.130703 0.000000 13 H 2.558311 1.076822 0.000000 14 C 3.170910 1.315666 2.072380 0.000000 15 H 3.466842 2.092460 3.042167 1.074581 0.000000 16 H 4.079492 2.091104 2.415610 1.073295 1.824463 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 2.186534 -0.986026 0.191354 2 1 0 2.331958 -0.916981 1.253818 3 1 0 2.664426 -1.811117 -0.301379 4 6 0 1.459922 -0.109938 -0.468566 5 1 0 1.333227 -0.215145 -1.532725 6 6 0 0.760738 1.074628 0.150229 7 1 0 0.918917 1.079384 1.223564 8 1 0 1.188584 1.991670 -0.246575 9 6 0 -0.760697 1.074633 -0.150236 10 1 0 -0.918844 1.079350 -1.223573 11 1 0 -1.188544 1.991724 0.246496 12 6 0 -1.459920 -0.109927 0.468559 13 1 0 -1.333491 -0.214962 1.532763 14 6 0 -2.186516 -0.986029 -0.191350 15 1 0 -2.332009 -0.916989 -1.253795 16 1 0 -2.664593 -1.810974 0.301468 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7440623 2.1867985 1.7839848 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97731 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64665 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55353 -0.52383 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19005 0.19674 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35708 0.36484 0.37661 Alpha virt. eigenvalues -- 0.38332 0.38905 0.44020 0.50063 0.52804 Alpha virt. eigenvalues -- 0.59281 0.61876 0.84680 0.90494 0.93241 Alpha virt. eigenvalues -- 0.94758 0.94781 1.01702 1.02382 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12178 1.12276 1.14997 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30672 1.34603 Alpha virt. eigenvalues -- 1.35056 1.37258 1.40327 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48710 1.62134 1.62819 1.65838 Alpha virt. eigenvalues -- 1.72967 1.76958 1.97844 2.18688 2.25557 Alpha virt. eigenvalues -- 2.49053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187650 0.399979 0.396370 0.549015 -0.040195 -0.078356 2 H 0.399979 0.472004 -0.021819 -0.055068 0.002327 -0.001965 3 H 0.396370 -0.021819 0.467188 -0.051142 -0.002165 0.002631 4 C 0.549015 -0.055068 -0.051142 5.266743 0.398150 0.267078 5 H -0.040195 0.002327 -0.002165 0.398150 0.461013 -0.041266 6 C -0.078356 -0.001965 0.002631 0.267078 -0.041266 5.458638 7 H 0.001954 0.002359 0.000056 -0.050528 0.002267 0.391224 8 H 0.000535 0.000080 -0.000064 -0.048822 -0.000154 0.387695 9 C 0.000845 0.000001 -0.000071 -0.090296 -0.000403 0.248432 10 H 0.000080 0.000004 0.000001 -0.001257 0.001945 -0.041194 11 H -0.000049 0.000000 0.000001 0.003923 -0.000024 -0.045028 12 C 0.000696 0.000027 0.000006 0.001760 0.000186 -0.090293 13 H 0.000060 0.000028 0.000001 0.000186 0.000019 -0.000403 14 C -0.000064 0.000000 0.000004 0.000696 0.000060 0.000846 15 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 16 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 7 8 9 10 11 12 1 C 0.001954 0.000535 0.000845 0.000080 -0.000049 0.000696 2 H 0.002359 0.000080 0.000001 0.000004 0.000000 0.000027 3 H 0.000056 -0.000064 -0.000071 0.000001 0.000001 0.000006 4 C -0.050528 -0.048822 -0.090296 -0.001257 0.003923 0.001760 5 H 0.002267 -0.000154 -0.000403 0.001945 -0.000024 0.000186 6 C 0.391224 0.387695 0.248432 -0.041194 -0.045028 -0.090293 7 H 0.500994 -0.023224 -0.041189 0.002907 -0.001295 -0.001257 8 H -0.023224 0.503830 -0.045031 -0.001295 -0.001408 0.003923 9 C -0.041189 -0.045031 5.458626 0.391223 0.387696 0.267080 10 H 0.002907 -0.001295 0.391223 0.501004 -0.023225 -0.050531 11 H -0.001295 -0.001408 0.387696 -0.023225 0.503824 -0.048812 12 C -0.001257 0.003923 0.267080 -0.050531 -0.048812 5.266728 13 H 0.001944 -0.000024 -0.041264 0.002268 -0.000154 0.398152 14 C 0.000080 -0.000049 -0.078350 0.001954 0.000535 0.549013 15 H 0.000004 0.000000 -0.001964 0.002358 0.000080 -0.055064 16 H 0.000001 0.000001 0.002631 0.000056 -0.000064 -0.051146 13 14 15 16 1 C 0.000060 -0.000064 0.000000 0.000004 2 H 0.000028 0.000000 0.000000 0.000000 3 H 0.000001 0.000004 0.000000 0.000000 4 C 0.000186 0.000696 0.000027 0.000006 5 H 0.000019 0.000060 0.000028 0.000001 6 C -0.000403 0.000846 0.000001 -0.000071 7 H 0.001944 0.000080 0.000004 0.000001 8 H -0.000024 -0.000049 0.000000 0.000001 9 C -0.041264 -0.078350 -0.001964 0.002631 10 H 0.002268 0.001954 0.002358 0.000056 11 H -0.000154 0.000535 0.000080 -0.000064 12 C 0.398152 0.549013 -0.055064 -0.051146 13 H 0.461016 -0.040199 0.002327 -0.002165 14 C -0.040199 5.187653 0.399978 0.396371 15 H 0.002327 0.399978 0.471997 -0.021819 16 H -0.002165 0.396371 -0.021819 0.467193 Mulliken atomic charges: 1 1 C -0.418525 2 H 0.202042 3 H 0.209004 4 C -0.190470 5 H 0.218210 6 C -0.457968 7 H 0.213700 8 H 0.224008 9 C -0.457968 10 H 0.213701 11 H 0.224002 12 C -0.190467 13 H 0.218210 14 C -0.418528 15 H 0.202046 16 H 0.209002 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007478 2 H 0.000000 3 H 0.000000 4 C 0.027741 5 H 0.000000 6 C -0.020260 7 H 0.000000 8 H 0.000000 9 C -0.020265 10 H 0.000000 11 H 0.000000 12 C 0.027743 13 H 0.000000 14 C -0.007480 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 735.7929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.3801 Z= 0.0000 Tot= 0.3801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7375 YY= -38.3893 ZZ= -36.3679 XY= -0.0001 XZ= 0.6205 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9059 YY= 0.4422 ZZ= 2.4637 XY= -0.0001 XZ= 0.6205 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0060 YYY= 1.2333 ZZZ= 0.0005 XYY= 0.0007 XXY= -8.2134 XXZ= 0.0013 XZZ= -0.0010 YZZ= -0.8670 YYZ= -0.0001 XYZ= 0.3090 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1452 YYYY= -250.3145 ZZZZ= -92.9478 XXXY= 0.0050 XXXZ= 8.4633 YYYX= -0.0036 YYYZ= 0.0000 ZZZX= 3.2522 ZZZY= 0.0006 XXYY= -136.6603 XXZZ= -121.0157 YYZZ= -59.6742 XXYZ= -0.0007 YYXZ= -3.8711 ZZXY= 0.0001 N-N= 2.187386472655D+02 E-N=-9.757282541867D+02 KE= 2.312792212178D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt hf/3-21g geom=connectivity||Gauche_1||0,1|C,-2.0104258343,-3.1209851311,1.8413 349955|H,-1.0865293184,-3.6546866473,1.713576556|H,-2.58232587,-3.3631 213245,2.7166875719|C,-2.4164501832,-2.218049902,0.9748245065|H,-3.346 1737243,-1.7003502505,1.139613941|C,-1.6725132527,-1.825136845,-0.2770 303735|H,-0.7384933787,-2.3734373688,-0.3407721094|H,-2.2672964619,-2. 0918344796,-1.1468452584|C,-1.3849569277,-0.3021082692,-0.3293537926|H ,-2.3196997424,0.2459733855,-0.2750561212|H,-0.9273702655,-0.072308591 3,-1.2881619502|C,-0.4638783243,0.1385366982,0.7808029006|H,0.48170461 24,-0.3746998176,0.8256079445|C,-0.7388958014,1.0767288396,1.661221525 2|H,-1.6730726386,1.6077081232,1.651305439|H,-0.043482179,1.3522245804 ,2.4309379851||Version=IA32W-G03RevE.01|State=1-A|HF=-231.691667|RMSD= 2.082e-009|RMSF=1.118e-005|Thermal=0.|Dipole=-0.0111066,-0.0028775,-0. 14911|PG=C01 [X(C6H10)]||@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 12:58:54 2011.