Entering Link 1 = C:\G09W\l1.exe PID= 4328. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 07-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\sl2810\YEAR 3\Computational Labs\MODULE 3\Diels Alder Part 2\Butadiene Fragment\AM1Optimisation.chk ---------------------------------------- # opt=modredundant am1 geom=connectivity ---------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.43423 1.94802 -0.19467 H -1.28902 2.97009 -0.51179 H -2.18129 1.75147 0.56223 C -0.54344 0.83328 -0.71788 H -0.8497 0.2908 -1.58783 C 0.62277 0.52274 -0.10137 H 1.2373 -0.26493 -0.48456 C 1.09281 1.24377 1.10758 H 1.66282 2.18405 1.04868 H 0.77055 0.96543 2.1227 C -1.0312 3.15022 1.60318 H -1.13043 3.02842 0.5139 H -1.88104 3.43541 2.15878 C 0.28087 2.90141 2.30467 H 0.53291 1.85399 2.60757 H 1.02372 3.62813 2.39258 The following ModRedundant input section has been read: B 8 14 F B 1 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0799 estimate D2E/DX2 ! ! R2 R(1,3) 1.0815 estimate D2E/DX2 ! ! R3 R(1,4) 1.5198 estimate D2E/DX2 ! ! R4 R(1,11) 2.2 Frozen ! ! R5 R(1,12) 1.3273 estimate D2E/DX2 ! ! R6 R(4,5) 1.07 estimate D2E/DX2 ! ! R7 R(4,6) 1.3552 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.484 estimate D2E/DX2 ! ! R10 R(8,9) 1.1011 estimate D2E/DX2 ! ! R11 R(8,10) 1.1008 estimate D2E/DX2 ! ! R12 R(8,14) 2.2 Frozen ! ! R13 R(11,12) 1.1006 estimate D2E/DX2 ! ! R14 R(11,13) 1.0546 estimate D2E/DX2 ! ! R15 R(11,14) 1.5085 estimate D2E/DX2 ! ! R16 R(14,15) 1.1191 estimate D2E/DX2 ! ! R17 R(14,16) 1.0429 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0601 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.9475 estimate D2E/DX2 ! ! A3 A(2,1,12) 49.8793 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.8304 estimate D2E/DX2 ! ! A5 A(3,1,12) 86.1251 estimate D2E/DX2 ! ! A6 A(4,1,12) 130.2902 estimate D2E/DX2 ! ! A7 A(1,4,5) 118.9462 estimate D2E/DX2 ! ! A8 A(1,4,6) 121.0538 estimate D2E/DX2 ! ! A9 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A10 A(4,6,7) 120.0 estimate D2E/DX2 ! ! A11 A(4,6,8) 122.1283 estimate D2E/DX2 ! ! A12 A(7,6,8) 117.8717 estimate D2E/DX2 ! ! A13 A(6,8,9) 122.362 estimate D2E/DX2 ! ! A14 A(6,8,10) 122.3874 estimate D2E/DX2 ! ! A15 A(9,8,10) 114.6314 estimate D2E/DX2 ! ! A16 A(12,11,13) 118.6006 estimate D2E/DX2 ! ! A17 A(12,11,14) 121.3609 estimate D2E/DX2 ! ! A18 A(13,11,14) 120.034 estimate D2E/DX2 ! ! A19 A(1,12,11) 129.7258 estimate D2E/DX2 ! ! A20 A(11,14,15) 118.4338 estimate D2E/DX2 ! ! A21 A(11,14,16) 122.9426 estimate D2E/DX2 ! ! A22 A(15,14,16) 117.9667 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -92.3426 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 87.6181 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 92.374 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -87.6653 estimate D2E/DX2 ! ! D5 D(12,1,4,5) -153.8724 estimate D2E/DX2 ! ! D6 D(12,1,4,6) 26.0883 estimate D2E/DX2 ! ! D7 D(2,1,12,11) 174.697 estimate D2E/DX2 ! ! D8 D(3,1,12,11) 42.3486 estimate D2E/DX2 ! ! D9 D(4,1,12,11) -85.6761 estimate D2E/DX2 ! ! D10 D(1,4,6,7) -179.9601 estimate D2E/DX2 ! ! D11 D(1,4,6,8) 0.0486 estimate D2E/DX2 ! ! D12 D(5,4,6,7) 0.0002 estimate D2E/DX2 ! ! D13 D(5,4,6,8) -179.9911 estimate D2E/DX2 ! ! D14 D(4,6,8,9) -85.2522 estimate D2E/DX2 ! ! D15 D(4,6,8,10) 85.2402 estimate D2E/DX2 ! ! D16 D(7,6,8,9) 94.7563 estimate D2E/DX2 ! ! D17 D(7,6,8,10) -94.7512 estimate D2E/DX2 ! ! D18 D(13,11,12,1) -90.9308 estimate D2E/DX2 ! ! D19 D(14,11,12,1) 88.2962 estimate D2E/DX2 ! ! D20 D(12,11,14,15) -85.1738 estimate D2E/DX2 ! ! D21 D(12,11,14,16) 85.3383 estimate D2E/DX2 ! ! D22 D(13,11,14,15) 94.0423 estimate D2E/DX2 ! ! D23 D(13,11,14,16) -95.4456 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 72 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434235 1.948021 -0.194671 2 1 0 -1.289015 2.970090 -0.511788 3 1 0 -2.181289 1.751472 0.562232 4 6 0 -0.543438 0.833284 -0.717876 5 1 0 -0.849699 0.290802 -1.587829 6 6 0 0.622772 0.522738 -0.101368 7 1 0 1.237295 -0.264933 -0.484558 8 6 0 1.092813 1.243775 1.107581 9 1 0 1.662822 2.184055 1.048685 10 1 0 0.770550 0.965433 2.122701 11 6 0 -1.031203 3.150224 1.603182 12 1 0 -1.130426 3.028422 0.513898 13 1 0 -1.881040 3.435411 2.158781 14 6 0 0.280873 2.901407 2.304666 15 1 0 0.532909 1.853991 2.607574 16 1 0 1.023723 3.628133 2.392578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079943 0.000000 3 H 1.081491 1.853294 0.000000 4 C 1.519836 2.272510 2.272510 0.000000 5 H 2.242532 2.920522 2.920522 1.070000 0.000000 6 C 2.504279 3.132556 3.132556 1.355200 2.105120 7 H 3.481132 4.104676 4.104677 2.105120 2.425200 8 C 2.928787 3.357920 3.357812 2.485582 3.456407 9 H 3.345655 3.430200 3.898840 3.132556 4.104677 10 H 3.346157 3.898845 3.430200 3.132556 4.104676 11 C 2.200000 2.138226 2.088727 3.315635 4.288565 12 H 1.327266 1.039511 1.654464 2.584658 3.462749 13 H 2.819698 2.774698 2.339822 4.103096 4.998931 14 C 3.177613 3.225164 3.228106 3.753983 4.821304 15 H 3.425065 3.780939 3.400118 3.641289 4.685784 16 H 3.944387 3.770559 4.140546 4.465658 5.521877 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.484046 2.198177 0.000000 9 H 2.272510 2.920522 1.101138 0.000000 10 H 2.272510 2.920522 1.100816 1.853294 0.000000 11 C 3.541865 4.600874 2.896827 2.915256 2.879154 12 H 3.119408 4.177225 2.912081 2.966680 3.233865 13 H 4.456569 5.513964 3.840844 3.918822 3.623951 14 C 3.400582 4.326687 2.200000 2.000466 2.005216 15 H 3.019715 3.814090 1.713428 1.953403 1.039765 16 H 4.002999 4.845564 2.709456 2.073609 2.688290 11 12 13 14 15 11 C 0.000000 12 H 1.100555 0.000000 13 H 1.054630 1.853294 0.000000 14 C 1.508487 2.283583 2.231661 0.000000 15 H 2.266157 2.920522 2.920522 1.119086 0.000000 16 H 2.252613 2.920522 2.920522 1.042921 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.518735 1.467078 0.020041 2 1 0 0.070339 1.778315 0.951894 3 1 0 0.057556 1.795890 -0.901273 4 6 0 1.698652 0.509284 0.001916 5 1 0 2.690834 0.909866 -0.001129 6 6 0 1.509651 -0.832623 -0.009506 7 1 0 2.352607 -1.491546 -0.021566 8 6 0 0.155113 -1.438931 -0.006108 9 1 0 -0.408052 -1.618239 0.922978 10 1 0 -0.420830 -1.600665 -0.930189 11 6 0 -1.597435 0.867514 -0.028403 12 1 0 -0.717292 1.297772 0.473041 13 1 0 -2.239977 1.511859 -0.561511 14 6 0 -1.883677 -0.612739 0.021109 15 1 0 -1.388650 -1.276649 -0.731570 16 1 0 -2.402762 -1.064098 0.805017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9364093 2.9656093 1.9263471 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.7095161416 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.462514159511 A.U. after 19 cycles Convg = 0.8130D-08 -V/T = 1.0219 ********************************************************************** 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) Virtual (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 -- -1.34235 -1.17047 -1.12123 -0.90601 -0.85277 Alpha occ. eigenvalues -- -0.68474 -0.59823 -0.58414 -0.57084 -0.53063 Alpha occ. eigenvalues -- -0.50559 -0.48512 -0.44638 -0.42399 -0.36078 Alpha occ. eigenvalues -- -0.28729 -0.27772 Alpha virt. eigenvalues -- -0.02804 -0.00148 0.03504 0.13386 0.13793 Alpha virt. eigenvalues -- 0.15167 0.15909 0.16262 0.16936 0.17518 Alpha virt. eigenvalues -- 0.18243 0.18791 0.18844 0.19083 0.19756 Alpha virt. eigenvalues -- 0.20360 0.20392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280111 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847194 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.864808 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148929 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858219 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119174 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859713 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.314025 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860083 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853021 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.397865 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.773845 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.867150 0.000000 0.000000 0.000000 14 C 0.000000 4.230156 0.000000 0.000000 15 H 0.000000 0.000000 0.849489 0.000000 16 H 0.000000 0.000000 0.000000 0.876219 Mulliken atomic charges: 1 1 C -0.280111 2 H 0.152806 3 H 0.135192 4 C -0.148929 5 H 0.141781 6 C -0.119174 7 H 0.140287 8 C -0.314025 9 H 0.139917 10 H 0.146979 11 C -0.397865 12 H 0.226155 13 H 0.132850 14 C -0.230156 15 H 0.150511 16 H 0.123781 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007887 4 C -0.007149 6 C 0.021113 8 C -0.027129 11 C -0.038860 14 C 0.044137 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4114 Y= 0.0255 Z= -0.0756 Tot= 0.4191 N-N= 1.397095161416D+02 E-N=-2.350741690275D+02 KE=-2.112328280381D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029028718 -0.095191555 -0.013405225 2 1 -0.015364255 0.009049462 -0.079501183 3 1 -0.033177958 -0.028599247 -0.013161788 4 6 -0.006370269 0.051298685 0.052329247 5 1 -0.011549880 -0.005046914 -0.016130779 6 6 -0.025690767 0.049410934 0.034271720 7 1 0.015345630 -0.015201730 -0.003065959 8 6 -0.013151337 0.012762647 -0.041528015 9 1 0.024350762 -0.016886274 -0.017177671 10 1 0.023232746 -0.065755844 -0.017496814 11 6 0.099156902 -0.001788474 0.066480841 12 1 0.040517830 0.071382498 0.037624573 13 1 -0.023402133 -0.006339548 0.013605343 14 6 -0.091144455 -0.034393712 -0.071149814 15 1 -0.031369791 0.045401942 0.066957408 16 1 0.019588258 0.029897130 0.001348115 ------------------------------------------------------------------- Cartesian Forces: Max 0.099156902 RMS 0.041917649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082250025 RMS 0.037552871 Search for a local minimum. Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00459 0.00504 0.00654 0.00752 Eigenvalues --- 0.00931 0.00977 0.01062 0.01386 0.01847 Eigenvalues --- 0.02372 0.02681 0.05155 0.11757 0.14617 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18702 0.20554 Eigenvalues --- 0.22000 0.29881 0.30362 0.31494 0.31657 Eigenvalues --- 0.33557 0.33592 0.33947 0.35815 0.36001 Eigenvalues --- 0.37230 0.37230 0.39242 0.40873 0.53879 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 --- 1000.000001000.00000 RFO step: Lambda=-2.31100233D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.19835938 RMS(Int)= 0.01867535 Iteration 2 RMS(Cart)= 0.02531638 RMS(Int)= 0.00315459 Iteration 3 RMS(Cart)= 0.00053640 RMS(Int)= 0.00314659 Iteration 4 RMS(Cart)= 0.00000636 RMS(Int)= 0.00314659 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00314659 Iteration 1 RMS(Cart)= 0.00083825 RMS(Int)= 0.00018397 Iteration 2 RMS(Cart)= 0.00017091 RMS(Int)= 0.00020076 Iteration 3 RMS(Cart)= 0.00004901 RMS(Int)= 0.00021106 Iteration 4 RMS(Cart)= 0.00001416 RMS(Int)= 0.00021441 Iteration 5 RMS(Cart)= 0.00000409 RMS(Int)= 0.00021541 Iteration 6 RMS(Cart)= 0.00000118 RMS(Int)= 0.00021570 Iteration 7 RMS(Cart)= 0.00000034 RMS(Int)= 0.00021579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04080 0.02984 0.00000 0.02959 0.02959 2.07039 R2 2.04372 0.01890 0.00000 0.01880 0.01880 2.06253 R3 2.87207 -0.07744 0.00000 -0.08495 -0.08790 2.78418 R4 4.15740 0.03505 0.00000 0.00000 0.00000 4.15740 R5 2.50817 0.05142 0.00000 0.05199 0.05310 2.56127 R6 2.02201 0.01898 0.00000 0.01844 0.01844 2.04044 R7 2.56096 -0.01094 0.00000 -0.00834 -0.00933 2.55163 R8 2.02201 0.02110 0.00000 0.02050 0.02050 2.04251 R9 2.80444 -0.02986 0.00000 -0.03051 -0.02880 2.77564 R10 2.08085 -0.00090 0.00000 -0.00093 -0.00093 2.07992 R11 2.08024 -0.00631 0.00000 -0.00652 -0.00652 2.07372 R12 4.15740 0.07981 0.00000 0.00000 0.00000 4.15740 R13 2.07975 -0.00041 0.00000 -0.01584 -0.01474 2.06500 R14 1.99296 0.02431 0.00000 0.02285 0.02285 2.01582 R15 2.85063 -0.08225 0.00000 -0.08825 -0.08740 2.76322 R16 2.11477 -0.03144 0.00000 -0.03364 -0.03364 2.08112 R17 1.97084 0.03490 0.00000 0.03197 0.03197 2.00281 A1 2.06054 0.03344 0.00000 0.04552 0.04003 2.10057 A2 2.11093 -0.05169 0.00000 -0.07279 -0.07202 2.03892 A3 0.87056 0.06505 0.00000 0.11218 0.11598 0.98653 A4 2.10889 0.02148 0.00000 0.03482 0.03451 2.14340 A5 1.50317 0.02771 0.00000 0.04719 0.05518 1.55835 A6 2.27399 -0.06148 0.00000 -0.08872 -0.09988 2.17411 A7 2.07600 -0.02922 0.00000 -0.03933 -0.03475 2.04126 A8 2.11279 0.04295 0.00000 0.05542 0.04565 2.15844 A9 2.09440 -0.01374 0.00000 -0.01612 -0.01152 2.08288 A10 2.09440 -0.03007 0.00000 -0.03788 -0.03553 2.05886 A11 2.13154 0.07121 0.00000 0.09236 0.08765 2.21920 A12 2.05725 -0.04115 0.00000 -0.05448 -0.05213 2.00512 A13 2.13562 0.00890 0.00000 0.01621 0.01249 2.14811 A14 2.13606 -0.04396 0.00000 -0.06300 -0.06673 2.06934 A15 2.00070 0.04392 0.00000 0.06874 0.06501 2.06571 A16 2.06997 -0.01582 0.00000 -0.02359 -0.02094 2.04903 A17 2.11815 0.03051 0.00000 0.04551 0.04021 2.15836 A18 2.09499 -0.01468 0.00000 -0.02189 -0.01925 2.07574 A19 2.26414 -0.01248 0.00000 -0.03519 -0.03645 2.22769 A20 2.06706 0.02660 0.00000 0.04324 0.03830 2.10536 A21 2.14575 -0.01531 0.00000 -0.01957 -0.02452 2.12123 A22 2.05891 -0.00065 0.00000 0.00244 -0.00251 2.05640 D1 -1.61168 0.03038 0.00000 0.06667 0.06583 -1.54585 D2 1.52922 0.01467 0.00000 0.02906 0.02867 1.55789 D3 1.61223 -0.01804 0.00000 -0.04522 -0.04282 1.56941 D4 -1.53005 -0.03375 0.00000 -0.08283 -0.07998 -1.61003 D5 -2.68558 -0.00940 0.00000 -0.01624 -0.01713 -2.70271 D6 0.45533 -0.02512 0.00000 -0.05385 -0.05429 0.40104 D7 3.04904 -0.04523 0.00000 -0.11039 -0.10612 2.94292 D8 0.73912 -0.00832 0.00000 -0.02848 -0.02826 0.71086 D9 -1.49533 -0.03197 0.00000 -0.07545 -0.07147 -1.56680 D10 -3.14090 0.01813 0.00000 0.04226 0.04240 -3.09850 D11 0.00085 0.01574 0.00000 0.03664 0.03702 0.03787 D12 0.00000 0.00225 0.00000 0.00425 0.00439 0.00439 D13 -3.14144 -0.00014 0.00000 -0.00137 -0.00098 3.14076 D14 -1.48793 -0.02231 0.00000 -0.05408 -0.05420 -1.54214 D15 1.48772 0.04929 0.00000 0.11952 0.11938 1.60710 D16 1.65381 -0.02465 0.00000 -0.05958 -0.05944 1.59437 D17 -1.65372 0.04694 0.00000 0.11402 0.11414 -1.53958 D18 -1.58704 -0.04887 0.00000 -0.12282 -0.12343 -1.71047 D19 1.54106 -0.04789 0.00000 -0.12051 -0.12174 1.41932 D20 -1.48656 -0.07478 0.00000 -0.18400 -0.18364 -1.67020 D21 1.48943 0.00159 0.00000 0.00358 0.00385 1.49328 D22 1.64135 -0.07379 0.00000 -0.18166 -0.18193 1.45942 D23 -1.66584 0.00257 0.00000 0.00591 0.00556 -1.66028 Item Value Threshold Converged? Maximum Force 0.082090 0.000450 NO RMS Force 0.036361 0.000300 NO Maximum Displacement 0.733139 0.001800 NO RMS Displacement 0.203347 0.001200 NO Predicted change in Energy=-1.248958D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.488646 1.920053 -0.176923 2 1 0 -1.382825 2.897390 -0.660615 3 1 0 -2.256407 1.760625 0.582268 4 6 0 -0.577461 0.853388 -0.627085 5 1 0 -0.903117 0.251685 -1.462415 6 6 0 0.637246 0.627235 -0.082523 7 1 0 1.247341 -0.155026 -0.511573 8 6 0 1.248673 1.337909 1.048178 9 1 0 1.852065 2.250618 0.928565 10 1 0 1.103933 0.937627 2.059628 11 6 0 -1.003736 3.183445 1.557638 12 1 0 -1.097219 3.040046 0.478376 13 1 0 -1.813754 3.660920 2.061412 14 6 0 0.154267 2.746269 2.336122 15 1 0 0.144948 1.777510 2.859804 16 1 0 1.018105 3.352629 2.432928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095602 0.000000 3 H 1.091442 1.897403 0.000000 4 C 1.473323 2.197199 2.259308 0.000000 5 H 2.186043 2.805844 2.879066 1.079756 0.000000 6 C 2.489922 3.093297 3.178011 1.350262 2.101870 7 H 3.450155 4.032026 4.140345 2.088096 2.386207 8 C 3.054943 3.503817 3.561088 2.525080 3.480396 9 H 3.534364 3.661737 4.152055 3.205448 4.159753 10 H 3.562133 4.174250 3.761889 3.170586 4.111393 11 C 2.200000 2.268520 2.131888 3.222405 4.210233 12 H 1.355365 1.182887 1.729575 2.504729 3.402837 13 H 2.854199 2.859739 2.448454 4.079052 4.986932 14 C 3.114031 3.371338 3.139880 3.591520 4.665821 15 H 3.451183 3.997696 3.309677 3.678896 4.701931 16 H 3.891965 3.942298 4.084341 4.260952 5.336725 6 7 8 9 10 6 C 0.000000 7 H 1.080847 0.000000 8 C 1.468804 2.159092 0.000000 9 H 2.265714 2.868242 1.100648 0.000000 10 H 2.214262 2.797416 1.097364 1.887578 0.000000 11 C 3.452125 4.527071 2.956162 3.069446 3.120570 12 H 3.024010 4.084782 2.953837 3.086121 3.430101 13 H 4.450517 5.527386 3.975107 4.087850 3.991143 14 C 3.251679 4.209713 2.200000 2.260399 2.061431 15 H 3.197309 4.039326 2.166437 2.620642 1.505104 16 H 3.728314 4.585442 2.455563 2.042799 2.445189 11 12 13 14 15 11 C 0.000000 12 H 1.092753 0.000000 13 H 1.066723 1.845240 0.000000 14 C 1.462235 2.259147 2.187501 0.000000 15 H 2.234226 2.967858 2.832168 1.101283 0.000000 16 H 2.209659 2.896995 2.872715 1.059839 1.850844 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.509959 1.505584 -0.005774 2 1 0 0.231630 1.863744 0.991522 3 1 0 -0.006018 1.881947 -0.890852 4 6 0 1.617085 0.536258 -0.078984 5 1 0 2.615335 0.938911 -0.164071 6 6 0 1.447379 -0.801134 -0.002897 7 1 0 2.328960 -1.426035 -0.026220 8 6 0 0.177057 -1.528692 0.116802 9 1 0 -0.294551 -1.758803 1.084304 10 1 0 -0.323142 -1.865451 -0.800042 11 6 0 -1.585843 0.844198 0.095140 12 1 0 -0.692267 1.257880 0.568953 13 1 0 -2.335779 1.532545 -0.223724 14 6 0 -1.794501 -0.584986 -0.132949 15 1 0 -1.544782 -1.040505 -1.104014 16 1 0 -2.206201 -1.211605 0.616124 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6616869 3.1414395 1.9672337 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5412774399 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.351385406503 A.U. after 17 cycles Convg = 0.7353D-08 -V/T = 1.0166 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011128395 -0.048767070 0.005835455 2 1 -0.020551100 -0.003386594 -0.051875740 3 1 -0.024731654 -0.023046150 -0.016098917 4 6 0.002583224 0.031152726 0.034405853 5 1 -0.008455177 -0.006713621 -0.011363873 6 6 -0.009120439 0.030373550 0.020738666 7 1 0.011622440 -0.012465172 -0.003551826 8 6 -0.046010014 0.036484105 0.007819571 9 1 0.011897087 -0.016736169 -0.011146214 10 1 0.029865039 -0.030662668 -0.011973477 11 6 0.061626579 -0.005696417 0.055494940 12 1 0.043785892 0.061109663 0.014272199 13 1 -0.021779522 -0.006081429 0.007169326 14 6 -0.032503879 -0.047122886 -0.079085108 15 1 -0.023143830 0.019669229 0.031389533 16 1 0.013786961 0.021888905 0.007969612 ------------------------------------------------------------------- Cartesian Forces: Max 0.079085108 RMS 0.029839533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.054377017 RMS 0.023758831 Search for a local minimum. Step number 2 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.11D-01 DEPred=-1.25D-01 R= 8.90D-01 SS= 1.41D+00 RLast= 5.06D-01 DXNew= 5.0454D-01 1.5176D+00 Trust test= 8.90D-01 RLast= 5.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00482 0.00501 0.00647 0.00797 Eigenvalues --- 0.00976 0.01003 0.01289 0.01555 0.01855 Eigenvalues --- 0.02738 0.03179 0.05671 0.12207 0.12270 Eigenvalues --- 0.14511 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16670 0.18998 0.21142 Eigenvalues --- 0.24439 0.29164 0.30743 0.31335 0.33491 Eigenvalues --- 0.33584 0.33884 0.35632 0.35896 0.36973 Eigenvalues --- 0.37230 0.39087 0.40587 0.43177 0.54072 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 --- 1000.000001000.00000 RFO step: Lambda=-9.25784305D-02 EMin= 2.65083300D-03 Quartic linear search produced a step of 0.85640. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.919 Iteration 1 RMS(Cart)= 0.28430631 RMS(Int)= 0.04160618 Iteration 2 RMS(Cart)= 0.06618718 RMS(Int)= 0.01337072 Iteration 3 RMS(Cart)= 0.00427543 RMS(Int)= 0.01318077 Iteration 4 RMS(Cart)= 0.00016996 RMS(Int)= 0.01318071 Iteration 5 RMS(Cart)= 0.00000903 RMS(Int)= 0.01318071 Iteration 6 RMS(Cart)= 0.00000048 RMS(Int)= 0.01318071 Iteration 1 RMS(Cart)= 0.00333655 RMS(Int)= 0.00081171 Iteration 2 RMS(Cart)= 0.00079059 RMS(Int)= 0.00088304 Iteration 3 RMS(Cart)= 0.00019937 RMS(Int)= 0.00092084 Iteration 4 RMS(Cart)= 0.00005018 RMS(Int)= 0.00093139 Iteration 5 RMS(Cart)= 0.00001263 RMS(Int)= 0.00093411 Iteration 6 RMS(Cart)= 0.00000318 RMS(Int)= 0.00093480 Iteration 7 RMS(Cart)= 0.00000080 RMS(Int)= 0.00093497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07039 0.01790 0.02534 0.04001 0.06535 2.13574 R2 2.06253 0.00957 0.01610 0.01937 0.03548 2.09800 R3 2.78418 -0.03665 -0.07528 -0.06381 -0.14642 2.63775 R4 4.15740 0.01168 0.00000 0.00000 0.00000 4.15740 R5 2.56127 0.05438 0.04548 0.20145 0.25879 2.82006 R6 2.04044 0.01508 0.01579 0.03731 0.05310 2.09354 R7 2.55163 -0.00251 -0.00799 -0.00090 -0.01293 2.53870 R8 2.04251 0.01699 0.01755 0.04221 0.05977 2.10228 R9 2.77564 -0.01792 -0.02467 -0.04532 -0.06883 2.70681 R10 2.07992 -0.00614 -0.00079 -0.02131 -0.02210 2.05782 R11 2.07372 -0.00379 -0.00559 -0.00871 -0.01429 2.05943 R12 4.15740 0.00165 0.00000 0.00000 0.00000 4.15740 R13 2.06500 0.00899 -0.01263 0.01742 0.01369 2.07869 R14 2.01582 0.01720 0.01957 0.03975 0.05932 2.07513 R15 2.76322 -0.05219 -0.07485 -0.12895 -0.20034 2.56288 R16 2.08112 -0.00218 -0.02881 0.01829 -0.01052 2.07060 R17 2.00281 0.02449 0.02738 0.05524 0.08263 2.08544 A1 2.10057 0.01654 0.03428 0.03568 0.02527 2.12584 A2 2.03892 -0.02455 -0.06167 -0.03199 -0.08182 1.95710 A3 0.98653 0.04895 0.09932 0.17616 0.28845 1.27499 A4 2.14340 0.00711 0.02956 -0.00838 0.01314 2.15654 A5 1.55835 0.03131 0.04726 0.10703 0.17892 1.73727 A6 2.17411 -0.05107 -0.08554 -0.12397 -0.23325 1.94086 A7 2.04126 -0.02028 -0.02976 -0.07752 -0.09567 1.94558 A8 2.15844 0.03165 0.03910 0.13450 0.14953 2.30797 A9 2.08288 -0.01163 -0.00986 -0.05681 -0.05482 2.02806 A10 2.05886 -0.01956 -0.03043 -0.06289 -0.08673 1.97213 A11 2.21920 0.04628 0.07507 0.14653 0.20792 2.42711 A12 2.00512 -0.02673 -0.04465 -0.08379 -0.12180 1.88332 A13 2.14811 -0.00626 0.01070 -0.04989 -0.06226 2.08585 A14 2.06934 -0.00863 -0.05714 0.04388 -0.03643 2.03291 A15 2.06571 0.01453 0.05568 0.00456 0.03531 2.10103 A16 2.04903 -0.00676 -0.01794 -0.02317 -0.04082 2.00820 A17 2.15836 0.00600 0.03444 0.00170 0.01744 2.17580 A18 2.07574 0.00062 -0.01649 0.01935 0.00285 2.07859 A19 2.22769 -0.04581 -0.03122 -0.19896 -0.21534 2.01235 A20 2.10536 -0.00730 0.03280 -0.09002 -0.06711 2.03825 A21 2.12123 -0.00171 -0.02100 0.02975 -0.00111 2.12013 A22 2.05640 0.00815 -0.00215 0.05956 0.04729 2.10369 D1 -1.54585 0.02506 0.05638 0.11846 0.16894 -1.37691 D2 1.55789 0.01670 0.02455 0.12220 0.14277 1.70066 D3 1.56941 -0.01446 -0.03667 -0.08546 -0.11401 1.45540 D4 -1.61003 -0.02283 -0.06850 -0.08172 -0.14018 -1.75021 D5 -2.70271 -0.00986 -0.01467 -0.05203 -0.06425 -2.76696 D6 0.40104 -0.01822 -0.04649 -0.04830 -0.09042 0.31062 D7 2.94292 -0.02798 -0.09088 -0.02004 -0.06023 2.88269 D8 0.71086 0.00284 -0.02420 0.11731 0.06883 0.77970 D9 -1.56680 -0.00553 -0.06121 0.10363 0.04625 -1.52055 D10 -3.09850 0.01181 0.03631 0.02253 0.05893 -3.03957 D11 0.03787 0.00813 0.03171 -0.01322 0.01970 0.05758 D12 0.00439 0.00311 0.00376 0.02606 0.03123 0.03562 D13 3.14076 -0.00057 -0.00084 -0.00969 -0.00799 3.13277 D14 -1.54214 -0.01587 -0.04642 -0.04238 -0.08537 -1.62751 D15 1.60710 0.04086 0.10223 0.18281 0.28026 1.88736 D16 1.59437 -0.01944 -0.05090 -0.07716 -0.12328 1.47109 D17 -1.53958 0.03728 0.09775 0.14802 0.24235 -1.29723 D18 -1.71047 -0.01566 -0.10570 0.23046 0.12352 -1.58695 D19 1.41932 -0.02925 -0.10426 0.01777 -0.08425 1.33508 D20 -1.67020 -0.03165 -0.15727 0.19074 0.03505 -1.63516 D21 1.49328 0.01589 0.00329 0.22857 0.23150 1.72478 D22 1.45942 -0.04548 -0.15581 -0.02528 -0.18073 1.27869 D23 -1.66028 0.00206 0.00476 0.01254 0.01572 -1.64456 Item Value Threshold Converged? Maximum Force 0.052250 0.000450 NO RMS Force 0.024085 0.000300 NO Maximum Displacement 1.074623 0.001800 NO RMS Displacement 0.316441 0.001200 NO Predicted change in Energy=-1.337353D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.589521 1.974454 -0.169662 2 1 0 -1.581107 2.756565 -0.985475 3 1 0 -2.457438 1.848428 0.511083 4 6 0 -0.619445 0.991672 -0.373279 5 1 0 -0.945142 0.250951 -1.129981 6 6 0 0.619308 0.829486 0.120651 7 1 0 1.162388 -0.025190 -0.339999 8 6 0 1.501796 1.458749 1.057115 9 1 0 2.216920 2.200710 0.705106 10 1 0 1.672599 0.930007 1.994625 11 6 0 -0.925210 3.222947 1.515555 12 1 0 -0.991851 3.209297 0.417662 13 1 0 -1.793565 3.656856 2.028913 14 6 0 -0.001460 2.544654 2.240767 15 1 0 -0.290458 1.552061 2.603857 16 1 0 0.905599 3.040677 2.626848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.130185 0.000000 3 H 1.110215 1.957640 0.000000 4 C 1.395840 2.101053 2.212317 0.000000 5 H 2.075549 2.589099 2.744461 1.107856 0.000000 6 C 2.504827 3.127135 3.264513 1.343421 2.084775 7 H 3.405965 3.959995 4.163884 2.051840 2.267600 8 C 3.365587 3.919284 4.015662 2.600741 3.497095 9 H 3.912212 4.194287 4.691628 3.266444 4.143397 10 H 4.051720 4.775344 4.483481 3.296094 4.132414 11 C 2.200000 2.627330 2.290413 2.939349 3.978947 12 H 1.492312 1.587760 2.002159 2.383722 3.339040 13 H 2.775939 3.153125 2.452539 3.775220 4.722142 14 C 2.942317 3.598448 3.083564 3.102723 4.184919 15 H 3.091664 3.999988 3.027101 3.047229 4.007873 16 H 3.896527 4.394690 4.148246 3.940171 5.032055 6 7 8 9 10 6 C 0.000000 7 H 1.112478 0.000000 8 C 1.432383 2.066205 0.000000 9 H 2.184996 2.675615 1.088953 0.000000 10 H 2.152046 2.573555 1.089801 1.890457 0.000000 11 C 3.171742 4.283870 3.035279 3.402172 3.497956 12 H 2.889212 3.959381 3.113132 3.375808 3.844641 13 H 4.178210 5.282695 4.078660 4.467305 4.410349 14 C 2.796792 3.823479 2.200000 2.719882 2.338834 15 H 2.741550 3.642084 2.369239 3.211377 2.147489 16 H 3.354453 4.274069 2.306948 2.473499 2.333008 11 12 13 14 15 11 C 0.000000 12 H 1.099998 0.000000 13 H 1.098114 1.854504 0.000000 14 C 1.356218 2.178608 2.119791 0.000000 15 H 2.092647 2.831577 2.649538 1.095716 0.000000 16 H 2.149432 2.917062 2.832435 1.103565 1.909727 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257822 1.671754 0.034807 2 1 0 -0.372755 2.130942 1.061089 3 1 0 -0.939816 1.931190 -0.801946 4 6 0 1.000830 1.095941 -0.145749 5 1 0 1.769282 1.862315 -0.368229 6 6 0 1.439138 -0.169272 -0.036649 7 1 0 2.541801 -0.258826 -0.153792 8 6 0 0.917227 -1.475879 0.231886 9 1 0 0.919076 -1.854843 1.252768 10 1 0 0.873980 -2.164602 -0.611593 11 6 0 -1.715512 0.034581 0.221363 12 1 0 -1.156055 0.771774 0.815964 13 1 0 -2.703480 0.368031 -0.122999 14 6 0 -1.185057 -1.100853 -0.297034 15 1 0 -0.814789 -1.047421 -1.326907 16 1 0 -1.310069 -2.076193 0.203904 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0810545 3.8074358 2.1179856 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.5006336157 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.270907991372 A.U. after 17 cycles Convg = 0.9367D-08 -V/T = 1.0127 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024127990 0.047459354 0.035712196 2 1 -0.017122001 -0.014442025 -0.001271036 3 1 -0.004099315 -0.011435602 -0.019978325 4 6 0.033409573 -0.031909654 0.000188798 5 1 0.000272550 -0.005742654 -0.002384451 6 6 0.005846743 -0.017493514 -0.021036574 7 1 0.000590246 -0.007009143 -0.001726852 8 6 -0.073318848 0.046232696 0.035229932 9 1 0.001839401 0.001356945 -0.000033107 10 1 0.014364527 -0.009774292 -0.000688050 11 6 -0.050319567 0.024618440 -0.033875485 12 1 0.028932245 0.044571716 -0.004945601 13 1 -0.005029503 -0.004636337 -0.003125981 14 6 0.100472479 -0.065198906 -0.011361172 15 1 -0.002820864 -0.000254463 0.018753298 16 1 -0.008889673 0.003657439 0.010542411 ------------------------------------------------------------------- Cartesian Forces: Max 0.100472479 RMS 0.028671476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.079806234 RMS 0.017969828 Search for a local minimum. Step number 3 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.05D-02 DEPred=-1.34D-01 R= 6.02D-01 SS= 1.41D+00 RLast= 9.35D-01 DXNew= 8.4853D-01 2.8056D+00 Trust test= 6.02D-01 RLast= 9.35D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00281 0.00469 0.00662 0.00805 0.00983 Eigenvalues --- 0.01257 0.01391 0.01753 0.01852 0.01991 Eigenvalues --- 0.02745 0.04297 0.07276 0.12450 0.13166 Eigenvalues --- 0.14278 0.15869 0.15987 0.15997 0.16000 Eigenvalues --- 0.16000 0.16108 0.17037 0.20416 0.23510 Eigenvalues --- 0.24383 0.30603 0.31463 0.33380 0.33547 Eigenvalues --- 0.33585 0.35548 0.35877 0.36529 0.37220 Eigenvalues --- 0.37235 0.39047 0.40527 0.51719 0.55061 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 --- 1000.000001000.00000 RFO step: Lambda=-7.04723609D-02 EMin= 2.80583709D-03 Quartic linear search produced a step of -0.01386. Iteration 1 RMS(Cart)= 0.14548139 RMS(Int)= 0.01656424 Iteration 2 RMS(Cart)= 0.01996207 RMS(Int)= 0.00616600 Iteration 3 RMS(Cart)= 0.00063717 RMS(Int)= 0.00614013 Iteration 4 RMS(Cart)= 0.00001144 RMS(Int)= 0.00614013 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00614013 Iteration 1 RMS(Cart)= 0.00070578 RMS(Int)= 0.00015821 Iteration 2 RMS(Cart)= 0.00015978 RMS(Int)= 0.00017170 Iteration 3 RMS(Cart)= 0.00003806 RMS(Int)= 0.00017845 Iteration 4 RMS(Cart)= 0.00000906 RMS(Int)= 0.00018023 Iteration 5 RMS(Cart)= 0.00000216 RMS(Int)= 0.00018066 Iteration 6 RMS(Cart)= 0.00000051 RMS(Int)= 0.00018076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13574 -0.00920 -0.00091 -0.01605 -0.01696 2.11878 R2 2.09800 -0.00775 -0.00049 -0.01564 -0.01613 2.08187 R3 2.63775 0.04881 0.00203 0.11169 0.11245 2.75020 R4 4.15740 0.00436 0.00000 0.00000 0.00000 4.15740 R5 2.82006 0.03117 -0.00359 0.14255 0.14128 2.96135 R6 2.09354 0.00539 -0.00074 0.01496 0.01423 2.10777 R7 2.53870 -0.01952 0.00018 -0.02647 -0.02689 2.51181 R8 2.10228 0.00639 -0.00083 0.01760 0.01677 2.11905 R9 2.70681 -0.00337 0.00095 -0.01009 -0.00864 2.69818 R10 2.05782 0.00214 0.00031 -0.00096 -0.00065 2.05717 R11 2.05943 0.00640 0.00020 0.01290 0.01310 2.07253 R12 4.15740 -0.04981 0.00000 0.00000 0.00000 4.15740 R13 2.07869 0.00402 -0.00019 0.01375 0.01512 2.09381 R14 2.07513 0.00068 -0.00082 0.00510 0.00428 2.07941 R15 2.56288 0.07981 0.00278 0.16814 0.17129 2.73417 R16 2.07060 0.00719 0.00015 0.02983 0.02998 2.10058 R17 2.08544 -0.00197 -0.00115 0.00166 0.00052 2.08595 A1 2.12584 -0.00396 -0.00035 -0.05227 -0.06578 2.06006 A2 1.95710 0.00144 0.00113 0.00574 -0.00029 1.95681 A3 1.27499 0.00637 -0.00400 0.08916 0.08539 1.36038 A4 2.15654 -0.00587 -0.00018 -0.03122 -0.04069 2.11586 A5 1.73727 0.01206 -0.00248 0.12141 0.12210 1.85937 A6 1.94086 0.00695 0.00323 0.01820 0.01717 1.95804 A7 1.94558 0.00864 0.00133 0.02495 0.02818 1.97377 A8 2.30797 -0.01214 -0.00207 -0.03389 -0.04021 2.26776 A9 2.02806 0.00339 0.00076 0.00747 0.01022 2.03828 A10 1.97213 0.01674 0.00120 0.04562 0.04797 2.02010 A11 2.42711 -0.03796 -0.00288 -0.10491 -0.11008 2.31703 A12 1.88332 0.02124 0.00169 0.05954 0.06237 1.94569 A13 2.08585 -0.00143 0.00086 -0.03943 -0.04592 2.03994 A14 2.03291 -0.00010 0.00050 -0.00165 -0.00852 2.02439 A15 2.10103 -0.00321 -0.00049 -0.04184 -0.05132 2.04970 A16 2.00820 -0.01769 0.00057 -0.06048 -0.05869 1.94951 A17 2.17580 0.02791 -0.00024 0.08377 0.08093 2.25674 A18 2.07859 -0.00920 -0.00004 -0.01915 -0.01794 2.06066 A19 2.01235 -0.02089 0.00298 -0.10826 -0.10200 1.91035 A20 2.03825 0.00702 0.00093 -0.01917 -0.03914 1.99911 A21 2.12013 -0.00753 0.00002 -0.03585 -0.05642 2.06371 A22 2.10369 -0.00468 -0.00066 -0.02172 -0.04759 2.05610 D1 -1.37691 0.01591 -0.00234 0.16165 0.15653 -1.22038 D2 1.70066 0.01414 -0.00198 0.13255 0.12802 1.82868 D3 1.45540 -0.01347 0.00158 -0.11417 -0.10828 1.34712 D4 -1.75021 -0.01525 0.00194 -0.14327 -0.13679 -1.88700 D5 -2.76696 0.00589 0.00089 0.05318 0.05360 -2.71336 D6 0.31062 0.00412 0.00125 0.02408 0.02509 0.33571 D7 2.88269 -0.00814 0.00083 -0.10088 -0.09595 2.78673 D8 0.77970 -0.00103 -0.00095 -0.01669 -0.01702 0.76268 D9 -1.52055 -0.00596 -0.00064 -0.07056 -0.07020 -1.59076 D10 -3.03957 0.00619 -0.00082 0.07313 0.07220 -2.96737 D11 0.05758 0.00770 -0.00027 0.08460 0.08446 0.14203 D12 0.03562 0.00446 -0.00043 0.04335 0.04325 0.07887 D13 3.13277 0.00598 0.00011 0.05483 0.05550 -3.09492 D14 -1.62751 -0.00045 0.00118 -0.02887 -0.02547 -1.65298 D15 1.88736 0.01358 -0.00388 0.21370 0.20740 2.09476 D16 1.47109 0.00103 0.00171 -0.01776 -0.01363 1.45746 D17 -1.29723 0.01506 -0.00336 0.22481 0.21924 -1.07799 D18 -1.58695 0.01018 -0.00171 0.06937 0.06791 -1.51905 D19 1.33508 0.01383 0.00117 0.08693 0.08765 1.42272 D20 -1.63516 -0.01646 -0.00049 -0.25806 -0.25216 -1.88731 D21 1.72478 0.01052 -0.00321 0.13559 0.12594 1.85072 D22 1.27869 -0.01340 0.00250 -0.24391 -0.23497 1.04372 D23 -1.64456 0.01358 -0.00022 0.14974 0.14313 -1.50143 Item Value Threshold Converged? Maximum Force 0.079281 0.000450 NO RMS Force 0.017054 0.000300 NO Maximum Displacement 0.552527 0.001800 NO RMS Displacement 0.151581 0.001200 NO Predicted change in Energy=-5.272368D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563677 1.992358 -0.157458 2 1 0 -1.660836 2.697687 -1.023592 3 1 0 -2.451467 1.819389 0.471517 4 6 0 -0.607658 0.927557 -0.422508 5 1 0 -0.966357 0.197690 -1.185862 6 6 0 0.630859 0.760712 0.030256 7 1 0 1.223082 -0.055228 -0.460601 8 6 0 1.401801 1.444091 1.018838 9 1 0 2.058323 2.238629 0.668472 10 1 0 1.750414 0.835355 1.861888 11 6 0 -0.847901 3.247807 1.501310 12 1 0 -0.871365 3.285457 0.394201 13 1 0 -1.769449 3.657004 1.941922 14 6 0 0.077711 2.560459 2.375492 15 1 0 -0.347099 1.671793 2.890678 16 1 0 0.827030 3.161564 2.919233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.121212 0.000000 3 H 1.101680 1.905742 0.000000 4 C 1.455344 2.145658 2.234788 0.000000 5 H 2.152961 2.599734 2.753609 1.115383 0.000000 6 C 2.523524 3.180304 3.288805 1.329193 2.084955 7 H 3.471388 4.026473 4.229107 2.078202 2.320262 8 C 3.237024 3.888800 3.909997 2.526303 3.467332 9 H 3.723130 4.111686 4.533515 3.164901 4.093003 10 H 4.049644 4.840547 4.534011 3.284428 4.132341 11 C 2.200000 2.708990 2.381654 3.023632 4.066711 12 H 1.567077 1.725942 2.156862 2.509233 3.469860 13 H 2.687152 3.118711 2.450320 3.793438 4.732319 14 C 3.071276 3.820360 3.251315 3.311330 4.399546 15 H 3.297569 4.254395 3.209750 3.405728 4.378886 16 H 4.067991 4.685139 4.305959 4.268061 5.371461 6 7 8 9 10 6 C 0.000000 7 H 1.121351 0.000000 8 C 1.427814 2.113915 0.000000 9 H 2.151561 2.689648 1.088609 0.000000 10 H 2.147987 2.542669 1.096733 1.867680 0.000000 11 C 3.245977 4.364413 2.923581 3.187193 3.563871 12 H 2.960316 4.034547 2.991334 3.123163 3.876961 13 H 4.219532 5.339291 3.975662 4.276132 4.511934 14 C 3.007523 4.024564 2.200000 2.634448 2.457175 15 H 3.157291 4.084010 2.571825 3.323486 2.481451 16 H 3.761483 4.682721 2.625181 2.726503 2.716959 11 12 13 14 15 11 C 0.000000 12 H 1.107997 0.000000 13 H 1.100379 1.827579 0.000000 14 C 1.446859 2.313414 2.191437 0.000000 15 H 2.159853 3.018471 2.619977 1.111579 0.000000 16 H 2.196209 3.045600 2.818209 1.103838 1.897053 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.555820 1.577577 0.010725 2 1 0 0.768417 2.144740 0.954253 3 1 0 0.149118 2.135097 -0.848031 4 6 0 1.474793 0.465094 -0.178738 5 1 0 2.514119 0.792080 -0.417407 6 6 0 1.279382 -0.839818 -0.018198 7 1 0 2.199648 -1.479076 -0.061631 8 6 0 0.111920 -1.620782 0.238278 9 1 0 -0.100868 -1.860899 1.278535 10 1 0 -0.135122 -2.377788 -0.515868 11 6 0 -1.494145 0.821950 0.268932 12 1 0 -0.667492 1.188169 0.909390 13 1 0 -2.128622 1.647170 -0.087836 14 6 0 -1.693366 -0.489118 -0.309698 15 1 0 -1.538622 -0.536770 -1.409421 16 1 0 -2.466994 -1.142142 0.130208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2076138 3.4638777 2.0489755 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9084815910 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.232077356090 A.U. after 16 cycles Convg = 0.6456D-08 -V/T = 1.0110 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009012210 0.003767332 0.029400755 2 1 -0.006900082 -0.008525158 0.004747938 3 1 -0.002142593 -0.009020820 -0.011436277 4 6 -0.017968977 0.006443390 -0.005489094 5 1 -0.000936242 0.002490601 0.002324005 6 6 0.005707908 -0.014030170 -0.011674483 7 1 -0.002856388 0.000012788 0.004544788 8 6 -0.048570079 0.045687056 0.061415508 9 1 0.003373137 0.005697212 0.000474756 10 1 0.006193176 -0.002752361 -0.001213955 11 6 -0.009541536 -0.023572450 -0.009007236 12 1 0.033873550 0.032961671 0.003783753 13 1 0.000069920 -0.004907990 0.000680293 14 6 0.028698126 -0.037665030 -0.066018790 15 1 0.005597661 0.007125049 0.001884321 16 1 -0.003609790 -0.003711122 -0.004416282 ------------------------------------------------------------------- Cartesian Forces: Max 0.066018790 RMS 0.020495888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.077765337 RMS 0.013283067 Search for a local minimum. Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.88D-02 DEPred=-5.27D-02 R= 7.36D-01 SS= 1.41D+00 RLast= 7.16D-01 DXNew= 1.4270D+00 2.1483D+00 Trust test= 7.36D-01 RLast= 7.16D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00312 0.00474 0.00651 0.01002 0.01118 Eigenvalues --- 0.01399 0.01842 0.02150 0.02465 0.02631 Eigenvalues --- 0.03597 0.04820 0.07101 0.11002 0.12886 Eigenvalues --- 0.14739 0.15909 0.15976 0.15999 0.16000 Eigenvalues --- 0.16003 0.16156 0.16858 0.20385 0.23273 Eigenvalues --- 0.25416 0.30767 0.31684 0.32855 0.33490 Eigenvalues --- 0.33583 0.35425 0.35861 0.36676 0.37230 Eigenvalues --- 0.38820 0.39582 0.40771 0.51020 0.60331 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 --- 1000.000001000.00000 RFO step: Lambda=-2.34183018D-02 EMin= 3.12489125D-03 Quartic linear search produced a step of 0.14149. Iteration 1 RMS(Cart)= 0.10058372 RMS(Int)= 0.00771004 Iteration 2 RMS(Cart)= 0.00854252 RMS(Int)= 0.00334292 Iteration 3 RMS(Cart)= 0.00005304 RMS(Int)= 0.00334270 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00334270 Iteration 1 RMS(Cart)= 0.00102439 RMS(Int)= 0.00022448 Iteration 2 RMS(Cart)= 0.00022364 RMS(Int)= 0.00024300 Iteration 3 RMS(Cart)= 0.00004978 RMS(Int)= 0.00025165 Iteration 4 RMS(Cart)= 0.00001108 RMS(Int)= 0.00025376 Iteration 5 RMS(Cart)= 0.00000247 RMS(Int)= 0.00025424 Iteration 6 RMS(Cart)= 0.00000055 RMS(Int)= 0.00025435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11878 -0.00843 -0.00240 -0.02038 -0.02278 2.09600 R2 2.08187 -0.00339 -0.00228 -0.00894 -0.01122 2.07065 R3 2.75020 -0.00885 0.01591 -0.01877 -0.00416 2.74604 R4 4.15740 -0.02727 0.00000 0.00000 0.00000 4.15740 R5 2.96135 0.02681 0.01999 0.20748 0.23101 3.19236 R6 2.10777 -0.00292 0.00201 -0.00001 0.00201 2.10978 R7 2.51181 0.01244 -0.00380 0.01595 0.01150 2.52331 R8 2.11905 -0.00351 0.00237 -0.00047 0.00190 2.12094 R9 2.69818 0.01741 -0.00122 0.04141 0.04070 2.73888 R10 2.05717 0.00604 -0.00009 0.01674 0.01665 2.07382 R11 2.07253 0.00256 0.00185 0.00900 0.01085 2.08338 R12 4.15740 -0.07777 0.00000 0.00000 0.00000 4.15740 R13 2.09381 -0.00844 0.00214 -0.01095 -0.00643 2.08738 R14 2.07941 -0.00161 0.00061 0.00263 0.00323 2.08265 R15 2.73417 -0.02523 0.02424 -0.06171 -0.03699 2.69718 R16 2.10058 -0.00696 0.00424 -0.01985 -0.01561 2.08497 R17 2.08595 -0.00665 0.00007 -0.00796 -0.00789 2.07806 A1 2.06006 -0.00203 -0.00931 -0.05356 -0.07776 1.98230 A2 1.95681 0.00235 -0.00004 -0.01465 -0.02160 1.93521 A3 1.36038 0.00274 0.01208 0.04270 0.05564 1.41602 A4 2.11586 -0.00738 -0.00576 -0.05397 -0.07007 2.04579 A5 1.85937 0.01261 0.01728 0.13435 0.15421 2.01359 A6 1.95804 -0.00242 0.00243 0.02149 0.01917 1.97721 A7 1.97377 -0.00333 0.00399 -0.02046 -0.01444 1.95933 A8 2.26776 0.00255 -0.00569 0.02044 0.01045 2.27821 A9 2.03828 0.00082 0.00145 0.00163 0.00516 2.04344 A10 2.02010 0.00110 0.00679 0.00773 0.01536 2.03546 A11 2.31703 -0.00145 -0.01558 -0.01189 -0.03017 2.28686 A12 1.94569 0.00038 0.00883 0.00534 0.01501 1.96071 A13 2.03994 0.00288 -0.00650 0.01697 0.00930 2.04924 A14 2.02439 -0.00193 -0.00121 -0.00854 -0.01094 2.01345 A15 2.04970 -0.00253 -0.00726 -0.00947 -0.01821 2.03149 A16 1.94951 0.00907 -0.00830 0.03478 0.02761 1.97712 A17 2.25674 -0.01406 0.01145 -0.05217 -0.04307 2.21366 A18 2.06066 0.00432 -0.00254 0.01626 0.01481 2.07547 A19 1.91035 -0.03172 -0.01443 -0.12408 -0.13282 1.77753 A20 1.99911 0.00684 -0.00554 0.04507 0.03652 2.03562 A21 2.06371 -0.00304 -0.00798 -0.02085 -0.03185 2.03186 A22 2.05610 -0.00352 -0.00673 -0.01792 -0.02841 2.02769 D1 -1.22038 0.00564 0.02215 0.12035 0.13767 -1.08271 D2 1.82868 0.00614 0.01811 0.14196 0.15542 1.98410 D3 1.34712 -0.00687 -0.01532 -0.10608 -0.11459 1.23253 D4 -1.88700 -0.00637 -0.01935 -0.08447 -0.09684 -1.98384 D5 -2.71336 0.00252 0.00758 0.06897 0.07531 -2.63805 D6 0.33571 0.00303 0.00355 0.09058 0.09306 0.42877 D7 2.78673 -0.00224 -0.01358 -0.05773 -0.06790 2.71883 D8 0.76268 0.00044 -0.00241 0.00120 0.00199 0.76466 D9 -1.59076 0.00150 -0.00993 -0.06014 -0.07120 -1.66196 D10 -2.96737 0.00016 0.01022 -0.00921 0.00086 -2.96651 D11 0.14203 0.00166 0.01195 0.04234 0.05430 0.19634 D12 0.07887 0.00050 0.00612 0.01215 0.01848 0.09735 D13 -3.09492 0.00200 0.00785 0.06370 0.07193 -3.02299 D14 -1.65298 0.00115 -0.00360 0.07326 0.07001 -1.58296 D15 2.09476 0.00457 0.02935 0.07835 0.10725 2.20201 D16 1.45746 0.00261 -0.00193 0.12321 0.12171 1.57917 D17 -1.07799 0.00603 0.03102 0.12829 0.15895 -0.91904 D18 -1.51905 0.00090 0.00961 0.06179 0.07125 -1.44780 D19 1.42272 -0.00214 0.01240 0.05860 0.07042 1.49314 D20 -1.88731 -0.00141 -0.03568 -0.07573 -0.11024 -1.99755 D21 1.85072 -0.00077 0.01782 -0.08047 -0.06350 1.78723 D22 1.04372 -0.00434 -0.03325 -0.07799 -0.11040 0.93332 D23 -1.50143 -0.00370 0.02025 -0.08273 -0.06365 -1.56508 Item Value Threshold Converged? Maximum Force 0.033840 0.000450 NO RMS Force 0.007994 0.000300 NO Maximum Displacement 0.331970 0.001800 NO RMS Displacement 0.102027 0.001200 NO Predicted change in Energy=-1.477052D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.549523 2.000120 -0.115220 2 1 0 -1.746791 2.630575 -1.006197 3 1 0 -2.456524 1.715164 0.429568 4 6 0 -0.602489 0.943275 -0.427989 5 1 0 -0.988748 0.247296 -1.210848 6 6 0 0.642150 0.736121 0.008972 7 1 0 1.233110 -0.061096 -0.515330 8 6 0 1.387943 1.356275 1.085924 9 1 0 1.986924 2.242525 0.840744 10 1 0 1.821936 0.659684 1.822038 11 6 0 -0.849271 3.314058 1.504414 12 1 0 -0.810043 3.426663 0.406277 13 1 0 -1.815338 3.617827 1.939201 14 6 0 0.093610 2.629291 2.328555 15 1 0 -0.268768 1.727017 2.849992 16 1 0 0.805236 3.257527 2.883684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109156 0.000000 3 H 1.095740 1.844755 0.000000 4 C 1.453141 2.119134 2.183726 0.000000 5 H 2.141790 2.509288 2.645746 1.116446 0.000000 6 C 2.533090 3.213496 3.276767 1.335281 2.094454 7 H 3.485935 4.045472 4.202538 2.094234 2.348511 8 C 3.238207 3.978362 3.916571 2.534625 3.486209 9 H 3.671387 4.183586 4.493484 3.162719 4.128510 10 H 4.112964 4.961767 4.621497 3.319772 4.155528 11 C 2.200000 2.752428 2.508987 3.068501 4.098431 12 H 1.689323 1.872521 2.375010 2.627982 3.571471 13 H 2.628360 3.107207 2.512019 3.771978 4.686848 14 C 3.011274 3.808890 3.308316 3.305410 4.401451 15 H 3.241512 4.227430 3.262647 3.386855 4.381595 16 H 4.014895 4.694367 4.363558 4.278391 5.389347 6 7 8 9 10 6 C 0.000000 7 H 1.122356 0.000000 8 C 1.449352 2.144045 0.000000 9 H 2.183922 2.777380 1.097420 0.000000 10 H 2.164474 2.515856 1.102476 1.869638 0.000000 11 C 3.332633 4.450544 3.002196 3.103650 3.779145 12 H 3.083136 4.145876 3.095088 3.068218 4.072820 13 H 4.250795 5.371427 4.012943 4.189899 4.689787 14 C 3.043920 4.077294 2.200000 2.438812 2.668899 15 H 3.143730 4.096142 2.448280 3.064469 2.562603 16 H 3.827277 4.769657 2.680718 2.569089 2.984889 11 12 13 14 15 11 C 0.000000 12 H 1.104593 0.000000 13 H 1.102089 1.843101 0.000000 14 C 1.427284 2.268820 2.184693 0.000000 15 H 2.160154 3.025479 2.607026 1.103319 0.000000 16 H 2.154756 2.962309 2.808785 1.099664 1.870048 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365293 1.602264 -0.017346 2 1 0 0.551827 2.280853 0.839946 3 1 0 0.062378 2.124431 -0.931802 4 6 0 1.424407 0.614422 -0.135932 5 1 0 2.419024 1.082164 -0.331910 6 6 0 1.397170 -0.710719 0.026037 7 1 0 2.389186 -1.235222 0.048005 8 6 0 0.284833 -1.630031 0.160927 9 1 0 -0.075419 -1.841798 1.175671 10 1 0 0.282661 -2.475696 -0.546391 11 6 0 -1.617772 0.690287 0.257880 12 1 0 -0.900068 1.107466 0.986569 13 1 0 -2.251421 1.456748 -0.217121 14 6 0 -1.631933 -0.637729 -0.264915 15 1 0 -1.431864 -0.746423 -1.344484 16 1 0 -2.378300 -1.323492 0.161614 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2069245 3.4172720 2.0125076 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.5270015298 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.219703263411 A.U. after 15 cycles Convg = 0.7443D-08 -V/T = 1.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006735555 0.000979530 0.031029567 2 1 -0.000586190 0.003683775 0.004012261 3 1 -0.002773205 -0.003723369 -0.000076357 4 6 -0.002979429 0.004493904 -0.001660908 5 1 0.001089419 0.002586286 0.001940922 6 6 0.005964924 -0.004619401 0.003006754 7 1 -0.004048135 0.002597831 0.006215616 8 6 -0.044886181 0.051437724 0.032633052 9 1 0.004724415 -0.002413568 -0.003097982 10 1 -0.003337778 0.004291267 0.000429694 11 6 -0.028348916 -0.038830873 -0.042394229 12 1 0.026270054 0.032486694 0.004389418 13 1 0.003147030 -0.001578682 0.000929172 14 6 0.037235447 -0.052724914 -0.039764946 15 1 -0.002021638 0.004814978 0.006273231 16 1 0.003814628 -0.003481182 -0.003865266 ------------------------------------------------------------------- Cartesian Forces: Max 0.052724914 RMS 0.019773520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.077567682 RMS 0.015118089 Search for a local minimum. Step number 5 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.24D-02 DEPred=-1.48D-02 R= 8.38D-01 SS= 1.41D+00 RLast= 5.65D-01 DXNew= 2.4000D+00 1.6958D+00 Trust test= 8.38D-01 RLast= 5.65D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.00439 0.00618 0.00861 0.01207 Eigenvalues --- 0.01430 0.01674 0.01970 0.02385 0.02757 Eigenvalues --- 0.03567 0.06307 0.08079 0.10035 0.12821 Eigenvalues --- 0.15139 0.15871 0.15984 0.15991 0.16000 Eigenvalues --- 0.16007 0.16159 0.20052 0.21439 0.23936 Eigenvalues --- 0.26564 0.31369 0.32179 0.33438 0.33488 Eigenvalues --- 0.34929 0.35434 0.35909 0.37195 0.37277 Eigenvalues --- 0.39050 0.40350 0.44675 0.50876 0.60118 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 --- 1000.000001000.00000 RFO step: Lambda=-4.17202877D-02 EMin= 2.99750473D-03 Quartic linear search produced a step of 0.04711. Iteration 1 RMS(Cart)= 0.24374629 RMS(Int)= 0.04348321 Iteration 2 RMS(Cart)= 0.08197759 RMS(Int)= 0.00713526 Iteration 3 RMS(Cart)= 0.00606001 RMS(Int)= 0.00588973 Iteration 4 RMS(Cart)= 0.00019931 RMS(Int)= 0.00588959 Iteration 5 RMS(Cart)= 0.00000517 RMS(Int)= 0.00588959 Iteration 6 RMS(Cart)= 0.00000016 RMS(Int)= 0.00588959 Iteration 1 RMS(Cart)= 0.00297303 RMS(Int)= 0.00055805 Iteration 2 RMS(Cart)= 0.00052693 RMS(Int)= 0.00059765 Iteration 3 RMS(Cart)= 0.00009991 RMS(Int)= 0.00061318 Iteration 4 RMS(Cart)= 0.00001893 RMS(Int)= 0.00061637 Iteration 5 RMS(Cart)= 0.00000359 RMS(Int)= 0.00061699 Iteration 6 RMS(Cart)= 0.00000068 RMS(Int)= 0.00061710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09600 -0.00102 -0.00107 -0.05067 -0.05174 2.04426 R2 2.07065 0.00323 -0.00053 -0.02172 -0.02225 2.04840 R3 2.74604 -0.00747 -0.00020 0.02167 0.01584 2.76188 R4 4.15740 -0.04786 0.00000 0.00000 0.00000 4.15740 R5 3.19236 0.01762 0.01088 0.42572 0.44635 3.63871 R6 2.10978 -0.00335 0.00009 -0.00616 -0.00607 2.10371 R7 2.52331 0.00127 0.00054 0.02138 0.01811 2.54142 R8 2.12094 -0.00688 0.00009 -0.01170 -0.01161 2.10933 R9 2.73888 -0.00558 0.00192 0.06712 0.07058 2.80945 R10 2.07382 0.00132 0.00078 0.02983 0.03061 2.10444 R11 2.08338 -0.00374 0.00051 0.01563 0.01614 2.09952 R12 4.15740 -0.07757 0.00000 0.00000 0.00000 4.15740 R13 2.08738 0.00268 -0.00030 0.01363 0.01428 2.10166 R14 2.08265 -0.00283 0.00015 -0.00567 -0.00551 2.07713 R15 2.69718 0.00248 -0.00174 -0.00935 -0.00966 2.68752 R16 2.08497 -0.00031 -0.00074 -0.01249 -0.01322 2.07175 R17 2.07806 -0.00147 -0.00037 -0.02581 -0.02618 2.05188 A1 1.98230 -0.00187 -0.00366 -0.09068 -0.10687 1.87543 A2 1.93521 0.00048 -0.00102 0.02178 0.02454 1.95975 A3 1.41602 0.01015 0.00262 0.07964 0.08197 1.49799 A4 2.04579 0.00665 -0.00330 -0.10865 -0.11487 1.93092 A5 2.01359 0.00317 0.00726 0.18023 0.19731 2.21090 A6 1.97721 -0.01817 0.00090 -0.02857 -0.04145 1.93575 A7 1.95933 0.00434 -0.00068 0.00162 0.00945 1.96877 A8 2.27821 -0.00747 0.00049 -0.01886 -0.03573 2.24248 A9 2.04344 0.00303 0.00024 0.01727 0.02645 2.06988 A10 2.03546 0.00147 0.00072 0.04425 0.05032 2.08578 A11 2.28686 -0.00088 -0.00142 -0.08907 -0.10131 2.18554 A12 1.96071 -0.00050 0.00071 0.04509 0.05114 2.01184 A13 2.04924 -0.00420 0.00044 0.00259 0.00299 2.05223 A14 2.01345 0.00403 -0.00052 0.02360 0.02305 2.03651 A15 2.03149 -0.00084 -0.00086 -0.04418 -0.04508 1.98641 A16 1.97712 -0.00214 0.00130 0.03381 0.04095 2.01807 A17 2.21366 0.01199 -0.00203 -0.03282 -0.04703 2.16663 A18 2.07547 -0.01000 0.00070 -0.00426 0.00236 2.07783 A19 1.77753 -0.04142 -0.00626 -0.24209 -0.23114 1.54639 A20 2.03562 -0.00172 0.00172 0.04344 0.04512 2.08074 A21 2.03186 0.00407 -0.00150 -0.02549 -0.02704 2.00483 A22 2.02769 -0.00248 -0.00134 -0.04354 -0.04493 1.98276 D1 -1.08271 -0.00917 0.00649 0.00051 0.00316 -1.07955 D2 1.98410 -0.01068 0.00732 0.00202 0.00729 1.99139 D3 1.23253 -0.00487 -0.00540 -0.22043 -0.21688 1.01565 D4 -1.98384 -0.00637 -0.00456 -0.21892 -0.21275 -2.19659 D5 -2.63805 -0.01425 0.00355 -0.08973 -0.08479 -2.72284 D6 0.42877 -0.01575 0.00438 -0.08822 -0.08066 0.34810 D7 2.71883 -0.01230 -0.00320 -0.19522 -0.18722 2.53161 D8 0.76466 -0.01485 0.00009 -0.13470 -0.13027 0.63439 D9 -1.66196 -0.00739 -0.00335 -0.13905 -0.12992 -1.79188 D10 -2.96651 -0.00961 0.00004 -0.07131 -0.07122 -3.03772 D11 0.19634 -0.01576 0.00256 -0.08971 -0.08507 0.11127 D12 0.09735 -0.01116 0.00087 -0.07038 -0.06767 0.02968 D13 -3.02299 -0.01731 0.00339 -0.08878 -0.08152 -3.10451 D14 -1.58296 -0.00209 0.00330 0.00451 0.00682 -1.57615 D15 2.20201 -0.00032 0.00505 0.04758 0.05162 2.25364 D16 1.57917 -0.00805 0.00573 -0.01334 -0.00660 1.57257 D17 -0.91904 -0.00628 0.00749 0.02973 0.03820 -0.88084 D18 -1.44780 -0.01574 0.00336 -0.14635 -0.14205 -1.58985 D19 1.49314 -0.01801 0.00332 -0.16494 -0.16118 1.33196 D20 -1.99755 -0.00623 -0.00519 -0.11616 -0.12126 -2.11882 D21 1.78723 -0.00514 -0.00299 -0.06161 -0.06454 1.72268 D22 0.93332 -0.00764 -0.00520 -0.13209 -0.13735 0.79597 D23 -1.56508 -0.00654 -0.00300 -0.07754 -0.08063 -1.64571 Item Value Threshold Converged? Maximum Force 0.028810 0.000450 NO RMS Force 0.009303 0.000300 NO Maximum Displacement 1.038200 0.001800 NO RMS Displacement 0.297256 0.001200 NO Predicted change in Energy=-3.352050D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495264 2.016907 -0.038379 2 1 0 -1.770579 2.571251 -0.925588 3 1 0 -2.411521 1.671726 0.426707 4 6 0 -0.614544 0.890194 -0.339884 5 1 0 -1.089830 0.138086 -1.009009 6 6 0 0.668277 0.710567 0.021727 7 1 0 1.234009 -0.165662 -0.375887 8 6 0 1.431825 1.594774 0.941209 9 1 0 1.993936 2.444313 0.491248 10 1 0 1.963701 1.100107 1.781906 11 6 0 -0.728255 3.375769 1.512488 12 1 0 -0.474956 3.575710 0.448183 13 1 0 -1.639526 3.865157 1.884324 14 6 0 -0.117810 2.362036 2.301334 15 1 0 -0.745076 1.583253 2.750729 16 1 0 0.679025 2.708135 2.952682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081774 0.000000 3 H 1.083965 1.746039 0.000000 4 C 1.461525 2.122597 2.104182 0.000000 5 H 2.153246 2.527978 2.481975 1.113235 0.000000 6 C 2.528052 3.210540 3.251613 1.344863 2.116859 7 H 3.510905 4.101270 4.160534 2.129149 2.427619 8 C 3.115388 3.833254 3.878394 2.515007 3.504859 9 H 3.554955 4.024315 4.473154 3.148052 4.132683 10 H 4.014773 4.841450 4.615829 3.345654 4.247204 11 C 2.200000 2.770903 2.629841 3.101983 4.119621 12 H 1.925523 2.138884 2.715860 2.802236 3.784011 13 H 2.670886 3.096284 2.744406 3.853323 4.750222 14 C 2.736924 3.631590 3.041688 3.064163 4.104772 15 H 2.920610 3.942474 2.861109 3.170057 4.042647 16 H 3.761885 4.589148 4.123854 3.977339 5.042717 6 7 8 9 10 6 C 0.000000 7 H 1.116211 0.000000 8 C 1.486699 2.207489 0.000000 9 H 2.232419 2.853311 1.113620 0.000000 10 H 2.219932 2.605896 1.111017 1.863761 0.000000 11 C 3.357972 4.467458 2.857316 3.053010 3.535231 12 H 3.114143 4.194940 2.793385 2.716127 3.722160 13 H 4.329741 5.441807 3.934121 4.142645 4.543043 14 C 2.922651 3.922268 2.200000 2.782562 2.488967 15 H 3.194777 4.092824 2.830794 3.653610 2.917108 16 H 3.546955 4.432391 2.419154 2.803079 2.367882 11 12 13 14 15 11 C 0.000000 12 H 1.112151 0.000000 13 H 1.099171 1.871497 0.000000 14 C 1.422173 2.243819 2.179195 0.000000 15 H 2.178678 3.056888 2.599574 1.096322 0.000000 16 H 2.121399 2.890825 2.802814 1.085811 1.825982 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042421 1.560174 0.067420 2 1 0 0.150760 2.268508 0.877828 3 1 0 -0.259212 2.116581 -0.812585 4 6 0 1.275618 0.819038 -0.189481 5 1 0 2.118404 1.477587 -0.498214 6 6 0 1.511618 -0.494960 -0.027089 7 1 0 2.544770 -0.890448 -0.175796 8 6 0 0.489279 -1.511223 0.336653 9 1 0 0.327475 -1.715283 1.419394 10 1 0 0.437320 -2.417889 -0.303360 11 6 0 -1.726961 0.291639 0.383811 12 1 0 -1.109986 0.583892 1.261769 13 1 0 -2.560526 0.966357 0.142771 14 6 0 -1.354866 -0.709251 -0.555519 15 1 0 -1.260469 -0.440897 -1.614291 16 1 0 -1.811192 -1.680902 -0.392284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3522991 3.4282662 2.1748094 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2767184528 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.213201358210 A.U. after 15 cycles Convg = 0.3667D-08 -V/T = 1.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009432788 -0.003217873 0.034885524 2 1 0.005108244 0.019888917 -0.010142158 3 1 -0.012313753 -0.001558927 0.015784844 4 6 0.015409063 0.009212992 0.000506406 5 1 0.001341023 0.001128097 0.003483093 6 6 0.009457479 0.018741398 0.015493759 7 1 -0.004208926 0.005683156 0.005906818 8 6 -0.062326423 -0.003440700 0.029116769 9 1 -0.014415930 -0.004070180 0.006756671 10 1 -0.001664836 -0.000040117 -0.009917205 11 6 -0.048066935 -0.054297378 -0.072910992 12 1 0.023406078 0.022801917 0.016971570 13 1 0.001460770 0.000451244 -0.000541592 14 6 0.067576483 -0.008514101 -0.040263491 15 1 0.001185572 -0.005874389 -0.007010181 16 1 0.008619302 0.003105946 0.011880165 ------------------------------------------------------------------- Cartesian Forces: Max 0.072910992 RMS 0.023702281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.073278332 RMS 0.017194704 Search for a local minimum. Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.50D-03 DEPred=-3.35D-02 R= 1.94D-01 Trust test= 1.94D-01 RLast= 8.11D-01 DXMaxT set to 1.70D+00 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00342 0.00595 0.00682 0.01030 0.01384 Eigenvalues --- 0.01443 0.01770 0.02430 0.02787 0.03445 Eigenvalues --- 0.03813 0.06255 0.08210 0.10407 0.12006 Eigenvalues --- 0.14646 0.15816 0.15977 0.15992 0.16000 Eigenvalues --- 0.16006 0.16173 0.19672 0.21544 0.23572 Eigenvalues --- 0.29591 0.31518 0.33161 0.33449 0.33635 Eigenvalues --- 0.35396 0.35615 0.36279 0.37220 0.38904 Eigenvalues --- 0.39274 0.40751 0.48581 0.50739 0.60057 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 --- 1000.000001000.00000 RFO step: Lambda=-2.44927126D-02 EMin= 3.41765620D-03 Quartic linear search produced a step of -0.41386. Iteration 1 RMS(Cart)= 0.10898066 RMS(Int)= 0.02998935 Iteration 2 RMS(Cart)= 0.09235470 RMS(Int)= 0.00531785 Iteration 3 RMS(Cart)= 0.00652207 RMS(Int)= 0.00309849 Iteration 4 RMS(Cart)= 0.00004374 RMS(Int)= 0.00309845 Iteration 5 RMS(Cart)= 0.00000058 RMS(Int)= 0.00309845 Iteration 1 RMS(Cart)= 0.00071286 RMS(Int)= 0.00010476 Iteration 2 RMS(Cart)= 0.00008512 RMS(Int)= 0.00011054 Iteration 3 RMS(Cart)= 0.00001525 RMS(Int)= 0.00011263 Iteration 4 RMS(Cart)= 0.00000277 RMS(Int)= 0.00011304 Iteration 5 RMS(Cart)= 0.00000050 RMS(Int)= 0.00011312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04426 0.01721 0.02142 0.01716 0.03857 2.08283 R2 2.04840 0.01768 0.00921 0.03203 0.04124 2.08964 R3 2.76188 -0.00541 -0.00656 -0.07802 -0.08673 2.67515 R4 4.15740 -0.04541 0.00000 0.00000 0.00000 4.15740 R5 3.63871 0.01520 -0.18473 0.36692 0.18009 3.81880 R6 2.10371 -0.00343 0.00251 -0.00136 0.00116 2.10486 R7 2.54142 -0.01884 -0.00749 -0.01494 -0.02350 2.51792 R8 2.10933 -0.00870 0.00481 -0.01597 -0.01116 2.09817 R9 2.80945 -0.04542 -0.02921 -0.06176 -0.09004 2.71942 R10 2.10444 -0.01311 -0.01267 -0.00332 -0.01599 2.08845 R11 2.09952 -0.00828 -0.00668 -0.01708 -0.02376 2.07576 R12 4.15740 -0.07328 0.00000 0.00000 0.00000 4.15740 R13 2.10166 -0.02696 -0.00591 -0.01040 -0.01923 2.08243 R14 2.07713 -0.00119 0.00228 0.00581 0.00809 2.08523 R15 2.68752 0.00638 0.00400 -0.04251 -0.03852 2.64900 R16 2.07175 0.00062 0.00547 -0.02510 -0.01963 2.05212 R17 2.05188 0.01444 0.01083 0.02346 0.03430 2.08618 A1 1.87543 0.00672 0.04423 0.03141 0.07683 1.95227 A2 1.95975 0.00599 -0.01015 0.01502 0.00615 1.96590 A3 1.49799 -0.02209 -0.03392 0.04646 0.01364 1.51163 A4 1.93092 -0.00284 0.04754 0.01433 0.05834 1.98926 A5 2.21090 -0.00532 -0.08166 0.07323 -0.00675 2.20415 A6 1.93575 0.01475 0.01716 -0.15390 -0.14689 1.78887 A7 1.96877 -0.00379 -0.00391 -0.00318 -0.00376 1.96501 A8 2.24248 0.00740 0.01479 -0.00824 -0.00026 2.24221 A9 2.06988 -0.00345 -0.01094 0.01115 0.00372 2.07360 A10 2.08578 0.00253 -0.02083 0.01302 -0.00600 2.07978 A11 2.18554 -0.00228 0.04193 -0.00072 0.03745 2.22299 A12 2.01184 -0.00028 -0.02116 -0.01214 -0.03149 1.98036 A13 2.05223 0.00352 -0.00124 -0.00305 -0.00425 2.04798 A14 2.03651 -0.00521 -0.00954 -0.02751 -0.03701 1.99950 A15 1.98641 0.00320 0.01866 0.02516 0.04386 2.03028 A16 2.01807 0.00195 -0.01695 0.01487 -0.00877 2.00931 A17 2.16663 -0.00865 0.01947 0.03990 0.04586 2.21249 A18 2.07783 0.00955 -0.00098 -0.00910 -0.01673 2.06109 A19 1.54639 -0.02473 0.09566 -0.16944 -0.07862 1.46777 A20 2.08074 0.00070 -0.01867 0.03397 0.01485 2.09559 A21 2.00483 0.00401 0.01119 0.01013 0.02086 2.02569 A22 1.98276 -0.00065 0.01859 -0.02264 -0.00460 1.97816 D1 -1.07955 -0.00245 -0.00131 -0.07590 -0.07761 -1.15716 D2 1.99139 0.00003 -0.00302 -0.07993 -0.08263 1.90876 D3 1.01565 0.00816 0.08976 -0.01593 0.07558 1.09123 D4 -2.19659 0.01065 0.08805 -0.01996 0.07056 -2.12603 D5 -2.72284 0.01416 0.03509 -0.06834 -0.03191 -2.75475 D6 0.34810 0.01665 0.03338 -0.07237 -0.03693 0.31118 D7 2.53161 0.00244 0.07748 -0.08663 -0.00886 2.52275 D8 0.63439 0.01173 0.05391 -0.17438 -0.11498 0.51941 D9 -1.79188 0.00156 0.05377 -0.06468 -0.00602 -1.79790 D10 -3.03772 0.00545 0.02947 -0.06688 -0.03730 -3.07503 D11 0.11127 0.01171 0.03521 -0.09373 -0.05766 0.05361 D12 0.02968 0.00808 0.02801 -0.07166 -0.04286 -0.01318 D13 -3.10451 0.01434 0.03374 -0.09851 -0.06322 3.11546 D14 -1.57615 0.00534 -0.00282 0.02111 0.01781 -1.55833 D15 2.25364 0.00195 -0.02136 0.01915 -0.00267 2.25097 D16 1.57257 0.01135 0.00273 -0.00482 -0.00164 1.57093 D17 -0.88084 0.00797 -0.01581 -0.00679 -0.02212 -0.90296 D18 -1.58985 0.02742 0.05879 0.16424 0.22187 -1.36798 D19 1.33196 0.04368 0.06671 0.40245 0.46843 1.80039 D20 -2.11882 0.00059 0.05019 -0.15790 -0.10693 -2.22575 D21 1.72268 -0.00490 0.02671 -0.17861 -0.15141 1.57127 D22 0.79597 0.01638 0.05684 0.09099 0.14734 0.94332 D23 -1.64571 0.01089 0.03337 0.07028 0.10287 -1.54284 Item Value Threshold Converged? Maximum Force 0.045779 0.000450 NO RMS Force 0.013125 0.000300 NO Maximum Displacement 0.534169 0.001800 NO RMS Displacement 0.181152 0.001200 NO Predicted change in Energy=-2.445275D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.545347 1.998999 -0.128917 2 1 0 -1.727157 2.626626 -1.016521 3 1 0 -2.489097 1.695452 0.360946 4 6 0 -0.662747 0.924182 -0.393105 5 1 0 -1.094688 0.179836 -1.100233 6 6 0 0.591254 0.759183 0.025962 7 1 0 1.168956 -0.120152 -0.328728 8 6 0 1.337341 1.617053 0.908171 9 1 0 1.916198 2.438339 0.447966 10 1 0 1.811926 1.100798 1.753647 11 6 0 -0.659694 3.187556 1.496799 12 1 0 -0.288572 3.453751 0.493923 13 1 0 -1.654062 3.592692 1.751176 14 6 0 0.010671 2.427144 2.464994 15 1 0 -0.478431 1.570058 2.918247 16 1 0 0.646861 2.990806 3.169461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102186 0.000000 3 H 1.105790 1.828950 0.000000 4 C 1.415630 2.102363 2.121085 0.000000 5 H 2.110900 2.528598 2.525176 1.113846 0.000000 6 C 2.475115 3.154226 3.236878 1.332427 2.108639 7 H 3.449372 4.050348 4.141669 2.109483 2.410249 8 C 3.087284 3.756970 3.866165 2.484702 3.466128 9 H 3.536680 3.931184 4.468341 3.106610 4.069789 10 H 3.952480 4.746272 4.559828 3.280815 4.176268 11 C 2.200000 2.787633 2.619780 2.948662 3.997521 12 H 2.020820 2.243903 2.819859 2.706574 3.729567 13 H 2.467068 2.932367 2.495905 3.563929 4.482301 14 C 3.054975 3.896253 3.348317 3.298654 4.356955 15 H 3.256916 4.261226 3.255500 3.378784 4.296588 16 H 4.082738 4.826078 4.404534 4.321791 5.400447 6 7 8 9 10 6 C 0.000000 7 H 1.110304 0.000000 8 C 1.439055 2.139194 0.000000 9 H 2.180166 2.776238 1.105158 0.000000 10 H 2.142811 2.498082 1.098445 1.872082 0.000000 11 C 3.102455 4.197314 2.607894 2.880381 3.244909 12 H 2.872938 3.946381 2.487701 2.427794 3.396378 13 H 4.005818 5.106921 3.682703 3.972108 4.268796 14 C 3.011320 3.954140 2.200000 2.774808 2.347281 15 H 3.188582 4.014167 2.709178 3.548302 2.611941 16 H 3.855492 4.710410 2.734482 3.053354 2.633255 11 12 13 14 15 11 C 0.000000 12 H 1.101976 0.000000 13 H 1.103454 1.861330 0.000000 14 C 1.401790 2.242451 2.153921 0.000000 15 H 2.160941 3.075985 2.614423 1.085935 0.000000 16 H 2.131571 2.871908 2.769124 1.103959 1.829730 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849987 1.404498 0.052826 2 1 0 1.256359 1.929212 0.932798 3 1 0 0.762004 2.075073 -0.822022 4 6 0 1.526418 0.190861 -0.218348 5 1 0 2.583644 0.350815 -0.530344 6 6 0 1.082749 -1.056631 -0.069073 7 1 0 1.771649 -1.903659 -0.270903 8 6 0 -0.228783 -1.472614 0.352494 9 1 0 -0.396011 -1.601994 1.437238 10 1 0 -0.707268 -2.210552 -0.305596 11 6 0 -1.274525 0.916430 0.349877 12 1 0 -0.658317 0.804821 1.256620 13 1 0 -1.554737 1.953707 0.098587 14 6 0 -1.748144 -0.113482 -0.474732 15 1 0 -1.569148 -0.079210 -1.545265 16 1 0 -2.734384 -0.532583 -0.209379 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4998710 3.4229416 2.1876291 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9193775228 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.205005350220 A.U. after 15 cycles Convg = 0.7988D-08 -V/T = 1.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010446388 0.027061874 0.049470662 2 1 0.003810562 0.011751526 0.006403432 3 1 0.000531657 0.003257985 0.001894713 4 6 0.012504756 -0.020549846 -0.015117945 5 1 0.001708980 -0.003161063 0.003262300 6 6 0.005286727 -0.002149219 -0.001336390 7 1 -0.001765024 -0.000457725 0.001863067 8 6 -0.026930392 0.014483156 0.062882450 9 1 -0.009332281 0.001661163 0.007047933 10 1 0.010985188 -0.003437901 -0.003462766 11 6 -0.069878592 -0.020523111 -0.078221849 12 1 0.018608095 0.023322088 0.015149145 13 1 0.002372816 0.005153247 0.000716083 14 6 0.058944629 -0.023293838 -0.046458645 15 1 -0.003579270 -0.008845108 0.001129219 16 1 0.007178537 -0.004273227 -0.005221407 ------------------------------------------------------------------- Cartesian Forces: Max 0.078221849 RMS 0.024359365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.062629660 RMS 0.019491645 Search for a local minimum. Step number 7 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.20D-03 DEPred=-2.45D-02 R= 3.35D-01 Trust test= 3.35D-01 RLast= 6.99D-01 DXMaxT set to 1.70D+00 ITU= 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00427 0.00527 0.00809 0.01029 0.01376 Eigenvalues --- 0.01754 0.02280 0.02387 0.02895 0.03517 Eigenvalues --- 0.05281 0.06519 0.06993 0.10944 0.11457 Eigenvalues --- 0.14201 0.15470 0.15930 0.15993 0.16000 Eigenvalues --- 0.16024 0.16107 0.18358 0.20876 0.22788 Eigenvalues --- 0.30092 0.30667 0.31597 0.33428 0.33652 Eigenvalues --- 0.34905 0.35615 0.36102 0.36268 0.37226 Eigenvalues --- 0.38996 0.40246 0.45985 0.51889 0.66740 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 --- 1000.000001000.00000 RFO step: Lambda=-5.23841864D-02 EMin= 4.27230901D-03 Quartic linear search produced a step of -0.36024. Iteration 1 RMS(Cart)= 0.25665887 RMS(Int)= 0.03267000 Iteration 2 RMS(Cart)= 0.06476729 RMS(Int)= 0.00667894 Iteration 3 RMS(Cart)= 0.00279424 RMS(Int)= 0.00652593 Iteration 4 RMS(Cart)= 0.00006487 RMS(Int)= 0.00652592 Iteration 5 RMS(Cart)= 0.00000213 RMS(Int)= 0.00652592 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.00652592 Iteration 1 RMS(Cart)= 0.00176917 RMS(Int)= 0.00026562 Iteration 2 RMS(Cart)= 0.00021894 RMS(Int)= 0.00028157 Iteration 3 RMS(Cart)= 0.00004186 RMS(Int)= 0.00028783 Iteration 4 RMS(Cart)= 0.00000810 RMS(Int)= 0.00028915 Iteration 5 RMS(Cart)= 0.00000157 RMS(Int)= 0.00028941 Iteration 6 RMS(Cart)= 0.00000030 RMS(Int)= 0.00028946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08283 0.00091 -0.01390 0.06953 0.05564 2.13847 R2 2.08964 -0.00051 -0.01486 0.06680 0.05194 2.14158 R3 2.67515 0.04467 0.03124 0.03831 0.06250 2.73766 R4 4.15740 -0.06013 0.00000 0.00000 0.00000 4.15740 R5 3.81880 0.01211 -0.06487 0.16434 0.10057 3.91937 R6 2.10486 -0.00062 -0.00042 -0.01025 -0.01067 2.09420 R7 2.51792 0.02381 0.00847 -0.02579 -0.02068 2.49725 R8 2.09817 -0.00115 0.00402 -0.03153 -0.02751 2.07066 R9 2.71942 0.01388 0.03243 -0.16651 -0.13114 2.58828 R10 2.08845 -0.00659 0.00576 -0.06008 -0.05432 2.03413 R11 2.07576 0.00370 0.00856 -0.03512 -0.02656 2.04920 R12 4.15740 -0.06263 0.00000 0.00000 0.00000 4.15740 R13 2.08243 -0.03044 0.00693 -0.08245 -0.07740 2.00504 R14 2.08523 -0.00008 -0.00292 -0.00294 -0.00586 2.07937 R15 2.64900 0.01479 0.01388 0.06938 0.08595 2.73495 R16 2.05212 0.00906 0.00707 0.02697 0.03404 2.08616 R17 2.08618 -0.00138 -0.01235 0.04873 0.03638 2.12256 A1 1.95227 0.00185 -0.02768 0.04809 0.01167 1.96394 A2 1.96590 0.01388 -0.00221 0.05059 0.05893 2.02483 A3 1.51163 -0.02704 -0.00491 -0.22372 -0.22458 1.28705 A4 1.98926 -0.00806 -0.02102 0.05197 0.03203 2.02129 A5 2.20415 0.00512 0.00243 -0.04237 -0.03341 2.17074 A6 1.78887 0.01354 0.05292 0.06571 0.09390 1.88277 A7 1.96501 -0.01068 0.00136 -0.02908 -0.01685 1.94816 A8 2.24221 0.02606 0.00010 0.08522 0.06271 2.30492 A9 2.07360 -0.01506 -0.00134 -0.05348 -0.04392 2.02968 A10 2.07978 -0.01381 0.00216 -0.02863 -0.02158 2.05820 A11 2.22299 0.02628 -0.01349 0.07707 0.05067 2.27366 A12 1.98036 -0.01238 0.01134 -0.04759 -0.03136 1.94900 A13 2.04798 0.00585 0.00153 0.00551 0.00703 2.05501 A14 1.99950 -0.00244 0.01333 -0.01806 -0.00473 1.99476 A15 2.03028 -0.00305 -0.01580 0.01479 -0.00102 2.02926 A16 2.00931 0.02283 0.00316 0.02443 0.03477 2.04408 A17 2.21249 -0.04896 -0.01652 -0.08843 -0.11305 2.09944 A18 2.06109 0.02611 0.00603 0.06024 0.07372 2.13481 A19 1.46777 -0.03062 0.02832 -0.05727 -0.03083 1.43693 A20 2.09559 -0.00099 -0.00535 -0.02505 -0.03128 2.06431 A21 2.02569 0.00701 -0.00752 0.07395 0.06556 2.09125 A22 1.97816 0.00076 0.00166 0.01356 0.01419 1.99235 D1 -1.15716 0.00009 0.02796 -0.04882 -0.02446 -1.18162 D2 1.90876 0.00415 0.02977 -0.00949 0.01809 1.92685 D3 1.09123 0.00810 -0.02723 0.11139 0.08682 1.17805 D4 -2.12603 0.01216 -0.02542 0.15072 0.12938 -1.99666 D5 -2.75475 0.02110 0.01150 0.15952 0.17308 -2.58167 D6 0.31118 0.02516 0.01330 0.19885 0.21563 0.52680 D7 2.52275 0.00173 0.00319 -0.05242 -0.03347 2.48928 D8 0.51941 0.01910 0.04142 0.07289 0.11111 0.63052 D9 -1.79790 0.01050 0.00217 -0.04695 -0.02894 -1.82684 D10 -3.07503 0.00861 0.01344 0.05136 0.06445 -3.01057 D11 0.05361 0.01736 0.02077 0.13673 0.15753 0.21115 D12 -0.01318 0.01320 0.01544 0.09420 0.10985 0.09668 D13 3.11546 0.02194 0.02277 0.17957 0.20293 -2.96479 D14 -1.55833 0.00503 -0.00642 0.08199 0.07549 -1.48284 D15 2.25097 0.00579 0.00096 0.07335 0.07423 2.32520 D16 1.57093 0.01333 0.00059 0.16332 0.16399 1.73492 D17 -0.90296 0.01409 0.00797 0.15468 0.16273 -0.74022 D18 -1.36798 -0.01642 -0.07993 -0.09123 -0.17381 -1.54179 D19 1.80039 -0.01587 -0.16875 0.07852 -0.09732 1.70307 D20 -2.22575 0.00223 0.03852 -0.06720 -0.02751 -2.25326 D21 1.57127 -0.00881 0.05454 -0.17180 -0.11655 1.45472 D22 0.94332 0.00287 -0.05308 0.10758 0.05379 0.99711 D23 -1.54284 -0.00816 -0.03706 0.00298 -0.03525 -1.57809 Item Value Threshold Converged? Maximum Force 0.046729 0.000450 NO RMS Force 0.015892 0.000300 NO Maximum Displacement 1.022202 0.001800 NO RMS Displacement 0.296204 0.001200 NO Predicted change in Energy=-4.324820D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.569638 1.932590 -0.072097 2 1 0 -1.804391 2.695868 -0.873896 3 1 0 -2.501569 1.538327 0.438174 4 6 0 -0.569247 0.941360 -0.411842 5 1 0 -0.927735 0.254268 -1.203994 6 6 0 0.663694 0.743555 0.020655 7 1 0 1.271289 -0.012439 -0.489212 8 6 0 1.323167 1.283520 1.092799 9 1 0 1.802451 2.237803 0.957522 10 1 0 1.857164 0.559872 1.698675 11 6 0 -0.866223 3.358706 1.448232 12 1 0 -0.581899 3.672241 0.475288 13 1 0 -1.850073 3.688840 1.814062 14 6 0 0.070322 2.641662 2.286880 15 1 0 -0.260662 1.696024 2.750478 16 1 0 0.826766 3.210126 2.892061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.131629 0.000000 3 H 1.133277 1.883478 0.000000 4 C 1.448705 2.194852 2.193802 0.000000 5 H 2.123675 2.615130 2.611987 1.108203 0.000000 6 C 2.531834 3.271574 3.290118 1.321486 2.066837 7 H 3.468140 4.116154 4.183227 2.074438 2.327607 8 C 3.185373 3.955280 3.888710 2.441772 3.376563 9 H 3.538963 4.071023 4.391307 3.029996 4.007553 10 H 4.094260 4.958587 4.641637 3.238408 4.034172 11 C 2.200000 2.590712 2.647329 3.064577 4.083579 12 H 2.074041 2.065935 2.870558 2.871389 3.823889 13 H 2.592423 2.865868 2.634810 3.760826 4.664296 14 C 2.959227 3.675322 3.354055 3.253180 4.345339 15 H 3.120307 4.064342 3.223861 3.265733 4.261630 16 H 4.020085 4.622757 4.460301 4.244046 5.347246 6 7 8 9 10 6 C 0.000000 7 H 1.095748 0.000000 8 C 1.369657 2.045718 0.000000 9 H 2.099349 2.727410 1.076415 0.000000 10 H 2.067332 2.336160 1.084391 1.835144 0.000000 11 C 3.349274 4.437034 3.037460 2.935821 3.913187 12 H 3.214871 4.235734 3.117144 2.824056 4.139148 13 H 4.267322 5.361665 4.046633 4.022450 4.852562 14 C 3.015075 4.024086 2.200000 2.220488 2.805822 15 H 3.035386 3.970053 2.329501 2.786513 2.623417 16 H 3.788870 4.692072 2.682455 2.374829 3.083786 11 12 13 14 15 11 C 0.000000 12 H 1.061020 0.000000 13 H 1.100355 1.844141 0.000000 14 C 1.447274 2.183885 2.237868 0.000000 15 H 2.197058 3.030696 2.715588 1.103950 0.000000 16 H 2.230008 2.835257 2.925186 1.123211 1.869506 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105170 1.620699 -0.086805 2 1 0 -0.011456 2.326577 0.789962 3 1 0 -0.158894 2.108541 -1.075035 4 6 0 1.299136 0.800219 -0.087508 5 1 0 2.213167 1.409444 -0.234160 6 6 0 1.481757 -0.497353 0.083612 7 1 0 2.511091 -0.864804 0.161812 8 6 0 0.575416 -1.524068 0.102680 9 1 0 0.078034 -1.736174 1.033428 10 1 0 0.861021 -2.382395 -0.495325 11 6 0 -1.724299 0.452928 0.272855 12 1 0 -1.272180 0.739307 1.189009 13 1 0 -2.443841 1.156133 -0.172726 14 6 0 -1.489042 -0.865159 -0.276600 15 1 0 -1.167285 -0.942942 -1.329751 16 1 0 -2.098483 -1.737282 0.083382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3044086 3.4343096 2.0438103 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.0443655493 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.211519302547 A.U. after 16 cycles Convg = 0.6153D-08 -V/T = 1.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006148462 0.029833408 0.044601332 2 1 0.006153427 -0.012835262 0.014000529 3 1 0.017780190 0.006868641 -0.008795505 4 6 -0.031682754 0.009872975 -0.016058947 5 1 -0.002360684 -0.000860462 -0.003489976 6 6 -0.024381103 -0.027023648 -0.037313573 7 1 0.003861864 -0.013338393 -0.007719284 8 6 -0.000128759 0.081941169 0.074693745 9 1 0.020590493 0.013797207 -0.007289083 10 1 0.001329770 -0.002321525 0.018096566 11 6 -0.020268789 -0.077550914 -0.034260117 12 1 0.021809010 0.035107198 -0.012626247 13 1 0.006075490 -0.002168986 0.003459692 14 6 0.024073003 -0.042302546 -0.020172706 15 1 -0.008411127 0.008980484 0.008266763 16 1 -0.008291568 -0.007999347 -0.015393189 ------------------------------------------------------------------- Cartesian Forces: Max 0.081941169 RMS 0.026725608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.089995171 RMS 0.024663804 Search for a local minimum. Step number 8 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 6.51D-03 DEPred=-4.32D-02 R=-1.51D-01 Trust test=-1.51D-01 RLast= 6.93D-01 DXMaxT set to 8.48D-01 ITU= -1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.56142. Iteration 1 RMS(Cart)= 0.15395403 RMS(Int)= 0.01054208 Iteration 2 RMS(Cart)= 0.01946394 RMS(Int)= 0.00171726 Iteration 3 RMS(Cart)= 0.00018698 RMS(Int)= 0.00171394 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00171394 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00171394 Iteration 1 RMS(Cart)= 0.00043489 RMS(Int)= 0.00005459 Iteration 2 RMS(Cart)= 0.00003789 RMS(Int)= 0.00005694 Iteration 3 RMS(Cart)= 0.00000683 RMS(Int)= 0.00005777 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00005794 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00005797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13847 -0.01985 -0.03124 0.00000 -0.03124 2.10723 R2 2.14158 -0.02097 -0.02916 0.00000 -0.02916 2.11242 R3 2.73766 -0.01196 -0.03509 0.00000 -0.03328 2.70437 R4 4.15740 -0.07028 0.00000 0.00000 0.00000 4.15740 R5 3.91937 0.00212 -0.05646 0.00000 -0.05665 3.86272 R6 2.09420 0.00379 0.00599 0.00000 0.00599 2.10019 R7 2.49725 0.03395 0.01161 0.00000 0.01248 2.50973 R8 2.07066 0.01494 0.01544 0.00000 0.01544 2.08611 R9 2.58828 0.09000 0.07363 0.00000 0.07283 2.66110 R10 2.03413 0.02232 0.03049 0.00000 0.03049 2.06462 R11 2.04920 0.01232 0.01491 0.00000 0.01491 2.06411 R12 4.15740 -0.06155 0.00000 0.00000 0.00000 4.15740 R13 2.00504 0.03817 0.04345 0.00000 0.04447 2.04951 R14 2.07937 -0.00493 0.00329 0.00000 0.00329 2.08266 R15 2.73495 -0.01273 -0.04825 0.00000 -0.04860 2.68635 R16 2.08616 -0.00170 -0.01911 0.00000 -0.01911 2.06705 R17 2.12256 -0.01793 -0.02043 0.00000 -0.02043 2.10214 A1 1.96394 -0.00150 -0.00655 0.00000 -0.00432 1.95962 A2 2.02483 -0.00999 -0.03308 0.00000 -0.03546 1.98937 A3 1.28705 0.02557 0.12608 0.00000 0.12538 1.41243 A4 2.02129 0.01480 -0.01798 0.00000 -0.01766 2.00363 A5 2.17074 -0.00580 0.01876 0.00000 0.01688 2.18763 A6 1.88277 -0.02235 -0.05272 0.00000 -0.04639 1.83637 A7 1.94816 0.00616 0.00946 0.00000 0.00668 1.95484 A8 2.30492 -0.01442 -0.03520 0.00000 -0.02939 2.27553 A9 2.02968 0.00818 0.02466 0.00000 0.02182 2.05150 A10 2.05820 -0.00874 0.01211 0.00000 0.01080 2.06900 A11 2.27366 0.00675 -0.02845 0.00000 -0.02506 2.24860 A12 1.94900 0.00277 0.01761 0.00000 0.01630 1.96530 A13 2.05501 -0.00660 -0.00395 0.00000 -0.00395 2.05107 A14 1.99476 0.01486 0.00266 0.00000 0.00266 1.99742 A15 2.02926 -0.00629 0.00057 0.00000 0.00057 2.02983 A16 2.04408 -0.01893 -0.01952 0.00000 -0.02091 2.02316 A17 2.09944 0.04608 0.06347 0.00000 0.06696 2.16641 A18 2.13481 -0.02702 -0.04139 0.00000 -0.04281 2.09200 A19 1.43693 -0.04578 0.01731 0.00000 0.01757 1.45451 A20 2.06431 -0.00736 0.01756 0.00000 0.01781 2.08213 A21 2.09125 -0.00064 -0.03681 0.00000 -0.03655 2.05470 A22 1.99235 0.00328 -0.00797 0.00000 -0.00766 1.98469 D1 -1.18162 -0.01310 0.01373 0.00000 0.01467 -1.16696 D2 1.92685 -0.01600 -0.01015 0.00000 -0.00974 1.91711 D3 1.17805 -0.00984 -0.04875 0.00000 -0.04990 1.12815 D4 -1.99666 -0.01274 -0.07263 0.00000 -0.07431 -2.07096 D5 -2.58167 -0.02996 -0.09717 0.00000 -0.09818 -2.67984 D6 0.52680 -0.03287 -0.12106 0.00000 -0.12258 0.40422 D7 2.48928 -0.01167 0.01879 0.00000 0.01501 2.50429 D8 0.63052 -0.02646 -0.06238 0.00000 -0.06249 0.56803 D9 -1.82684 -0.01245 0.01625 0.00000 0.01191 -1.81492 D10 -3.01057 -0.01690 -0.03619 0.00000 -0.03618 -3.04676 D11 0.21115 -0.03017 -0.08844 0.00000 -0.08885 0.12229 D12 0.09668 -0.01996 -0.06167 0.00000 -0.06199 0.03468 D13 -2.96479 -0.03323 -0.11393 0.00000 -0.11466 -3.07945 D14 -1.48284 -0.00386 -0.04238 0.00000 -0.04220 -1.52504 D15 2.32520 -0.00448 -0.04167 0.00000 -0.04149 2.28370 D16 1.73492 -0.01603 -0.09207 0.00000 -0.09225 1.64267 D17 -0.74022 -0.01666 -0.09136 0.00000 -0.09154 -0.83177 D18 -1.54179 -0.02168 0.09758 0.00000 0.09810 -1.44370 D19 1.70307 -0.02130 0.05464 0.00000 0.05611 1.75918 D20 -2.25326 -0.01330 0.01544 0.00000 0.01516 -2.23811 D21 1.45472 -0.00528 0.06543 0.00000 0.06530 1.52002 D22 0.99711 -0.01370 -0.03020 0.00000 -0.03006 0.96705 D23 -1.57809 -0.00569 0.01979 0.00000 0.02008 -1.55801 Item Value Threshold Converged? Maximum Force 0.089887 0.000450 NO RMS Force 0.021549 0.000300 NO Maximum Displacement 0.552969 0.001800 NO RMS Displacement 0.163959 0.001200 NO Predicted change in Energy=-1.149002D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558402 1.967320 -0.102826 2 1 0 -1.764806 2.654842 -0.956147 3 1 0 -2.495526 1.621155 0.398718 4 6 0 -0.621073 0.929228 -0.405821 5 1 0 -1.023430 0.209322 -1.150797 6 6 0 0.626099 0.747074 0.012755 7 1 0 1.211600 -0.083069 -0.419322 8 6 0 1.343474 1.464482 0.989337 9 1 0 1.883087 2.357359 0.664904 10 1 0 1.844149 0.839658 1.732302 11 6 0 -0.755340 3.272037 1.476036 12 1 0 -0.422017 3.561331 0.485348 13 1 0 -1.750349 3.639067 1.775801 14 6 0 0.033344 2.531525 2.398230 15 1 0 -0.384928 1.631696 2.858485 16 1 0 0.717530 3.099297 3.066783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115099 0.000000 3 H 1.117845 1.854217 0.000000 4 C 1.431093 2.142132 2.153978 0.000000 5 H 2.115419 2.562830 2.561510 1.111371 0.000000 6 C 2.504876 3.208548 3.264587 1.328091 2.089014 7 H 3.460806 4.079624 4.161292 2.093709 2.369791 8 C 3.141106 3.855291 3.887325 2.468280 3.428970 9 H 3.547589 4.002927 4.448045 3.075196 4.044587 10 H 4.026993 4.852547 4.606730 3.264493 4.114924 11 C 2.200000 2.704712 2.629501 3.008017 4.043804 12 H 2.044062 2.168574 2.840991 2.785995 3.778179 13 H 2.522067 2.903867 2.554137 3.657590 4.566896 14 C 3.017824 3.807938 3.349926 3.295196 4.370925 15 H 3.202974 4.183575 3.241171 3.347375 4.301764 16 H 4.062962 4.747999 4.430260 4.308136 5.401008 6 7 8 9 10 6 C 0.000000 7 H 1.103920 0.000000 8 C 1.408195 2.096813 0.000000 9 H 2.144373 2.753567 1.092552 0.000000 10 H 2.109279 2.425084 1.092281 1.855875 0.000000 11 C 3.228777 4.326427 2.812321 2.907898 3.569241 12 H 3.040055 4.094970 2.787066 2.606778 3.754718 13 H 4.137567 5.238894 3.862523 4.009828 4.556204 14 C 3.037452 4.020322 2.200000 2.540925 2.566104 15 H 3.146888 4.029062 2.551283 3.237634 2.619999 16 H 3.855956 4.745997 2.716654 2.770924 2.855885 11 12 13 14 15 11 C 0.000000 12 H 1.084554 0.000000 13 H 1.102095 1.853585 0.000000 14 C 1.421555 2.219678 2.189892 0.000000 15 H 2.176944 3.058863 2.658216 1.093836 0.000000 16 H 2.174778 2.859344 2.836972 1.112403 1.847337 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578308 1.530780 -0.014260 2 1 0 0.792432 2.176483 0.869293 3 1 0 0.413401 2.127361 -0.945106 4 6 0 1.477860 0.427330 -0.159969 5 1 0 2.510366 0.760774 -0.400577 6 6 0 1.275531 -0.875040 0.003497 7 1 0 2.140276 -1.556931 -0.073186 8 6 0 0.067401 -1.557823 0.242749 9 1 0 -0.254729 -1.665027 1.281214 10 1 0 -0.101645 -2.418840 -0.407751 11 6 0 -1.468389 0.796829 0.320922 12 1 0 -0.892631 0.862121 1.237709 13 1 0 -1.935533 1.734147 -0.022332 14 6 0 -1.700364 -0.411678 -0.390778 15 1 0 -1.477826 -0.453800 -1.460909 16 1 0 -2.576196 -1.028677 -0.091327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3649154 3.4347758 2.1053833 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.3165414483 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.192010615233 A.U. after 15 cycles Convg = 0.4232D-08 -V/T = 1.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007150568 0.027684899 0.047837149 2 1 0.004480071 0.001016766 0.011004746 3 1 0.008548673 0.004411092 -0.003080934 4 6 -0.006018118 -0.006010548 -0.014778539 5 1 -0.000153355 -0.002283896 0.000133272 6 6 -0.009413377 -0.014156427 -0.013421623 7 1 0.000535149 -0.006356520 -0.001685261 8 6 -0.022567234 0.054957032 0.071183762 9 1 0.003021705 0.004745180 -0.000170136 10 1 0.005614184 -0.000839652 0.005762065 11 6 -0.049375592 -0.048319573 -0.058629311 12 1 0.021318993 0.026927456 0.004289688 13 1 0.004099683 0.002110955 0.001997168 14 6 0.051723999 -0.037315629 -0.043496401 15 1 -0.005081834 -0.000671113 0.003364246 16 1 0.000417621 -0.005900023 -0.010309890 ------------------------------------------------------------------- Cartesian Forces: Max 0.071183762 RMS 0.024334775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.075529664 RMS 0.016400973 Search for a local minimum. Step number 9 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 ITU= 0 -1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00474 0.00535 0.00803 0.01095 0.01390 Eigenvalues --- 0.01776 0.02256 0.02434 0.03011 0.03379 Eigenvalues --- 0.06359 0.06788 0.08161 0.10377 0.11663 Eigenvalues --- 0.14207 0.15903 0.15961 0.15997 0.16007 Eigenvalues --- 0.16040 0.16115 0.20395 0.22196 0.28577 Eigenvalues --- 0.29253 0.31615 0.33121 0.33519 0.33635 Eigenvalues --- 0.35182 0.35626 0.36267 0.37217 0.38803 Eigenvalues --- 0.39308 0.40879 0.50399 0.56714 0.61216 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 --- 1000.000001000.00000 RFO step: Lambda=-2.52407326D-02 EMin= 4.73644235D-03 Quartic linear search produced a step of -0.00139. Iteration 1 RMS(Cart)= 0.08493847 RMS(Int)= 0.01492983 Iteration 2 RMS(Cart)= 0.01479614 RMS(Int)= 0.00152999 Iteration 3 RMS(Cart)= 0.00025115 RMS(Int)= 0.00151343 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00151343 Iteration 1 RMS(Cart)= 0.00028508 RMS(Int)= 0.00005500 Iteration 2 RMS(Cart)= 0.00004978 RMS(Int)= 0.00005884 Iteration 3 RMS(Cart)= 0.00000876 RMS(Int)= 0.00006024 Iteration 4 RMS(Cart)= 0.00000154 RMS(Int)= 0.00006051 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00006056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10723 -0.00862 -0.00003 -0.02852 -0.02855 2.07868 R2 2.11242 -0.00991 -0.00003 -0.02208 -0.02211 2.09031 R3 2.70437 0.01553 -0.00004 0.06976 0.06982 2.77419 R4 4.15740 -0.06624 0.00000 0.00000 0.00000 4.15740 R5 3.86272 0.00924 -0.00006 0.31205 0.31311 4.17583 R6 2.10019 0.00145 0.00001 0.00135 0.00136 2.10155 R7 2.50973 0.02477 0.00001 0.03986 0.03992 2.54965 R8 2.08611 0.00572 0.00002 0.00721 0.00723 2.09334 R9 2.66110 0.04684 0.00008 0.11575 0.11579 2.77690 R10 2.06462 0.00542 0.00003 0.01258 0.01262 2.07724 R11 2.06411 0.00697 0.00002 0.02161 0.02162 2.08574 R12 4.15740 -0.07553 0.00000 0.00000 0.00000 4.15740 R13 2.04951 -0.00057 0.00005 -0.00333 -0.00292 2.04659 R14 2.08266 -0.00246 0.00000 -0.00666 -0.00666 2.07600 R15 2.68635 0.00359 -0.00005 0.02158 0.02150 2.70785 R16 2.06705 0.00391 -0.00002 0.01181 0.01178 2.07883 R17 2.10214 -0.00895 -0.00002 -0.01830 -0.01832 2.08381 A1 1.95962 -0.00061 -0.00001 -0.02542 -0.02449 1.93513 A2 1.98937 0.00511 -0.00003 0.05744 0.05730 2.04666 A3 1.41243 -0.00095 0.00014 -0.03426 -0.03313 1.37930 A4 2.00363 0.00425 -0.00002 -0.03561 -0.03560 1.96804 A5 2.18763 0.00121 0.00002 0.06405 0.06400 2.25163 A6 1.83637 -0.00978 -0.00007 -0.01319 -0.01267 1.82370 A7 1.95484 0.00175 0.00001 -0.00592 -0.00606 1.94878 A8 2.27553 -0.00087 -0.00005 0.01732 0.01759 2.29312 A9 2.05150 -0.00085 0.00003 -0.01129 -0.01142 2.04008 A10 2.06900 -0.00798 0.00002 -0.01540 -0.01553 2.05347 A11 2.24860 0.01151 -0.00004 0.00847 0.00855 2.25716 A12 1.96530 -0.00348 0.00002 0.00738 0.00725 1.97255 A13 2.05107 0.00024 0.00000 0.01211 0.01209 2.06316 A14 1.99742 0.00512 0.00000 0.02400 0.02399 2.02141 A15 2.02983 -0.00368 0.00000 -0.03420 -0.03421 1.99562 A16 2.02316 0.00450 -0.00002 0.03449 0.02778 2.05094 A17 2.16641 -0.00724 0.00006 -0.08011 -0.08636 2.08004 A18 2.09200 0.00271 -0.00004 0.03466 0.02792 2.11993 A19 1.45451 -0.03916 0.00002 -0.14318 -0.14056 1.31394 A20 2.08213 -0.00378 0.00002 -0.00236 -0.00237 2.07975 A21 2.05470 0.00330 -0.00004 0.00299 0.00291 2.05761 A22 1.98469 0.00173 -0.00001 -0.01031 -0.01037 1.97433 D1 -1.16696 -0.00734 0.00001 -0.05688 -0.05705 -1.22401 D2 1.91711 -0.00665 -0.00001 -0.05484 -0.05505 1.86206 D3 1.12815 0.00116 -0.00005 -0.07242 -0.07254 1.05561 D4 -2.07096 0.00186 -0.00008 -0.07037 -0.07055 -2.14151 D5 -2.67984 -0.00333 -0.00010 -0.02695 -0.02688 -2.70673 D6 0.40422 -0.00264 -0.00013 -0.02490 -0.02488 0.37934 D7 2.50429 -0.00269 0.00003 -0.06887 -0.06977 2.43452 D8 0.56803 -0.00140 -0.00007 -0.02011 -0.01956 0.54847 D9 -1.81492 0.00298 0.00002 -0.01627 -0.01638 -1.83130 D10 -3.04676 -0.00292 -0.00004 -0.00607 -0.00616 -3.05292 D11 0.12229 -0.00508 -0.00010 -0.02815 -0.02820 0.09409 D12 0.03468 -0.00213 -0.00007 -0.00372 -0.00387 0.03081 D13 -3.07945 -0.00428 -0.00012 -0.02580 -0.02591 -3.10536 D14 -1.52504 0.00216 -0.00005 0.06225 0.06228 -1.46276 D15 2.28370 0.00117 -0.00005 0.07266 0.07268 2.35639 D16 1.64267 0.00019 -0.00010 0.04154 0.04137 1.68404 D17 -0.83177 -0.00080 -0.00010 0.05195 0.05178 -0.77999 D18 -1.44370 -0.01876 0.00011 -0.17371 -0.17280 -1.61649 D19 1.75918 -0.01825 0.00006 0.03261 0.03199 1.79117 D20 -2.23811 -0.00426 0.00002 -0.23459 -0.23417 -2.47227 D21 1.52002 -0.00705 0.00007 -0.21453 -0.21408 1.30594 D22 0.96705 -0.00378 -0.00003 -0.02038 -0.02079 0.94626 D23 -1.55801 -0.00657 0.00002 -0.00032 -0.00070 -1.55872 Item Value Threshold Converged? Maximum Force 0.046405 0.000450 NO RMS Force 0.009623 0.000300 NO Maximum Displacement 0.268608 0.001800 NO RMS Displacement 0.085350 0.001200 NO Predicted change in Energy=-1.679312D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.600199 1.965561 -0.104606 2 1 0 -1.804385 2.692566 -0.904450 3 1 0 -2.542603 1.578954 0.326630 4 6 0 -0.629753 0.902613 -0.393601 5 1 0 -1.030153 0.169953 -1.128201 6 6 0 0.637821 0.713283 0.028059 7 1 0 1.202280 -0.135864 -0.404880 8 6 0 1.416346 1.479090 1.011310 9 1 0 1.929771 2.389887 0.671977 10 1 0 1.986291 0.881658 1.743734 11 6 0 -0.810563 3.288938 1.465472 12 1 0 -0.366670 3.675656 0.556450 13 1 0 -1.758833 3.734091 1.796358 14 6 0 -0.013742 2.486477 2.345485 15 1 0 -0.474432 1.623306 2.848335 16 1 0 0.742238 2.996155 2.965714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099990 0.000000 3 H 1.106144 1.816770 0.000000 4 C 1.468040 2.201059 2.152943 0.000000 5 H 2.144039 2.648221 2.527710 1.112091 0.000000 6 C 2.567982 3.278948 3.309626 1.349217 2.101019 7 H 3.515685 4.158079 4.183282 2.105921 2.366532 8 C 3.252917 3.939006 4.018959 2.548062 3.503812 9 H 3.639206 4.064561 4.558399 3.146204 4.114595 10 H 4.177813 4.966034 4.796382 3.378213 4.225336 11 C 2.200000 2.638157 2.687186 3.030412 4.062441 12 H 2.209754 2.273261 3.030455 2.943056 3.945656 13 H 2.601255 2.895032 2.723786 3.753400 4.667665 14 C 2.964987 3.716309 3.360731 3.223459 4.297192 15 H 3.178735 4.122558 3.261640 3.324706 4.270117 16 H 3.996999 4.642804 4.445605 4.189305 5.280997 6 7 8 9 10 6 C 0.000000 7 H 1.107746 0.000000 8 C 1.469470 2.158586 0.000000 9 H 2.212411 2.840471 1.099229 0.000000 10 H 2.188667 2.503311 1.103724 1.851111 0.000000 11 C 3.286027 4.390788 2.905329 2.991213 3.700651 12 H 3.172357 4.232427 2.865475 2.634424 3.840897 13 H 4.242182 5.346979 3.972794 4.083738 4.707982 14 C 2.989851 3.989973 2.200000 2.566554 2.633947 15 H 3.165313 4.060720 2.640170 3.332323 2.797381 16 H 3.721858 4.624077 2.564294 2.653117 2.740802 11 12 13 14 15 11 C 0.000000 12 H 1.083011 0.000000 13 H 1.098573 1.865182 0.000000 14 C 1.432931 2.177005 2.214368 0.000000 15 H 2.190805 3.078391 2.685471 1.100072 0.000000 16 H 2.178908 2.737874 2.857849 1.102707 1.838145 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.376062 1.623249 0.005818 2 1 0 0.429272 2.265230 0.897450 3 1 0 0.230767 2.229241 -0.908084 4 6 0 1.418270 0.601186 -0.150167 5 1 0 2.406604 1.054972 -0.382592 6 6 0 1.381405 -0.739734 -0.005398 7 1 0 2.336560 -1.293236 -0.097132 8 6 0 0.232202 -1.616634 0.258652 9 1 0 -0.094777 -1.745233 1.300214 10 1 0 0.177636 -2.534489 -0.351899 11 6 0 -1.576748 0.656286 0.308334 12 1 0 -1.141717 0.672226 1.300003 13 1 0 -2.222139 1.498509 0.023739 14 6 0 -1.572124 -0.567567 -0.436953 15 1 0 -1.389705 -0.534156 -1.521280 16 1 0 -2.286901 -1.353787 -0.142142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1260892 3.4574571 2.0688927 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.2955653219 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.179307611683 A.U. after 14 cycles Convg = 0.5202D-08 -V/T = 1.0085 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024603993 0.011145080 0.049801419 2 1 0.007469875 0.002771034 0.002177300 3 1 0.003083623 0.002654435 0.003764314 4 6 0.006455773 0.015333902 0.001228613 5 1 -0.000041417 -0.000395879 0.002559959 6 6 -0.004110228 0.017060809 0.010952807 7 1 -0.001225223 -0.001598162 0.002562328 8 6 -0.061581075 0.024147138 0.031485706 9 1 -0.003080677 -0.000816569 -0.001227306 10 1 -0.003766221 0.001794727 -0.001908530 11 6 -0.033663325 -0.058093649 -0.059386126 12 1 0.014175846 0.021838938 0.001917557 13 1 0.002677384 -0.002285693 0.001007723 14 6 0.049893602 -0.034638231 -0.039440918 15 1 -0.001424437 0.001100111 -0.002085497 16 1 0.000532509 -0.000017991 -0.003409349 ------------------------------------------------------------------- Cartesian Forces: Max 0.061581075 RMS 0.022091518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.079544132 RMS 0.015420658 Search for a local minimum. Step number 10 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.27D-02 DEPred=-1.68D-02 R= 7.56D-01 SS= 1.41D+00 RLast= 5.77D-01 DXNew= 1.4260D+00 1.7324D+00 Trust test= 7.56D-01 RLast= 5.77D-01 DXMaxT set to 1.43D+00 ITU= 1 0 -1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00493 0.00668 0.00914 0.01067 0.01387 Eigenvalues --- 0.01743 0.02248 0.02559 0.03024 0.03389 Eigenvalues --- 0.05576 0.06368 0.07884 0.09895 0.11612 Eigenvalues --- 0.13920 0.15724 0.15925 0.15949 0.15999 Eigenvalues --- 0.16048 0.16194 0.20416 0.22134 0.28472 Eigenvalues --- 0.29986 0.31703 0.33426 0.33592 0.34693 Eigenvalues --- 0.35601 0.36225 0.36959 0.37266 0.38936 Eigenvalues --- 0.40413 0.45219 0.52500 0.55440 0.75831 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 --- 1000.000001000.00000 RFO step: Lambda=-1.30201818D-02 EMin= 4.93059989D-03 Quartic linear search produced a step of 0.03049. Iteration 1 RMS(Cart)= 0.06132048 RMS(Int)= 0.01546332 Iteration 2 RMS(Cart)= 0.01989580 RMS(Int)= 0.00132121 Iteration 3 RMS(Cart)= 0.00046288 RMS(Int)= 0.00128751 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00128751 Iteration 1 RMS(Cart)= 0.00023223 RMS(Int)= 0.00004283 Iteration 2 RMS(Cart)= 0.00003783 RMS(Int)= 0.00004569 Iteration 3 RMS(Cart)= 0.00000641 RMS(Int)= 0.00004670 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00004688 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00004691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07868 -0.00114 -0.00087 -0.01019 -0.01106 2.06762 R2 2.09031 -0.00209 -0.00067 -0.00606 -0.00673 2.08358 R3 2.77419 -0.02366 0.00213 -0.04581 -0.04342 2.73077 R4 4.15740 -0.06744 0.00000 0.00000 0.00000 4.15740 R5 4.17583 0.00491 0.00955 0.31850 0.32898 4.50481 R6 2.10155 -0.00142 0.00004 -0.00111 -0.00107 2.10048 R7 2.54965 -0.02330 0.00122 -0.02364 -0.02229 2.52736 R8 2.09334 -0.00040 0.00022 -0.00067 -0.00045 2.09289 R9 2.77690 -0.02806 0.00353 -0.04511 -0.04168 2.73522 R10 2.07724 -0.00174 0.00038 -0.00184 -0.00146 2.07578 R11 2.08574 -0.00418 0.00066 -0.00611 -0.00545 2.08029 R12 4.15740 -0.07954 0.00000 0.00000 0.00000 4.15740 R13 2.04659 0.00411 -0.00009 0.01608 0.01624 2.06283 R14 2.07600 -0.00293 -0.00020 -0.00509 -0.00529 2.07071 R15 2.70785 -0.00108 0.00066 -0.00482 -0.00422 2.70363 R16 2.07883 -0.00122 0.00036 -0.00116 -0.00080 2.07804 R17 2.08381 -0.00156 -0.00056 -0.00302 -0.00358 2.08023 A1 1.93513 0.00330 -0.00075 0.02730 0.02624 1.96137 A2 2.04666 -0.00242 0.00175 0.01015 0.01057 2.05724 A3 1.37930 -0.00213 -0.00101 -0.04660 -0.04759 1.33171 A4 1.96804 0.00367 -0.00109 0.01229 0.01076 1.97880 A5 2.25163 -0.00516 0.00195 0.01582 0.01737 2.26900 A6 1.82370 0.00035 -0.00039 -0.03107 -0.03042 1.79328 A7 1.94878 0.00565 -0.00018 0.00814 0.00690 1.95568 A8 2.29312 -0.01037 0.00054 -0.00811 -0.00737 2.28575 A9 2.04008 0.00478 -0.00035 0.00299 0.00159 2.04167 A10 2.05347 0.00402 -0.00047 0.00582 0.00504 2.05850 A11 2.25716 -0.00789 0.00026 -0.01216 -0.01151 2.24564 A12 1.97255 0.00388 0.00022 0.00623 0.00614 1.97869 A13 2.06316 -0.00283 0.00037 -0.00855 -0.00827 2.05488 A14 2.02141 0.00086 0.00073 0.01622 0.01686 2.03826 A15 1.99562 0.00258 -0.00104 0.00912 0.00797 2.00359 A16 2.05094 -0.00069 0.00085 0.00267 -0.00230 2.04865 A17 2.08004 0.00558 -0.00263 -0.01958 -0.02685 2.05320 A18 2.11993 -0.00530 0.00085 -0.02467 -0.02904 2.09089 A19 1.31394 -0.03658 -0.00429 -0.14279 -0.14473 1.16921 A20 2.07975 -0.00255 -0.00007 -0.00066 -0.00154 2.07821 A21 2.05761 -0.00005 0.00009 0.02036 0.01965 2.07726 A22 1.97433 0.00296 -0.00032 0.02312 0.02188 1.99621 D1 -1.22401 -0.00602 -0.00174 -0.08734 -0.08924 -1.31325 D2 1.86206 -0.00440 -0.00168 -0.01766 -0.01951 1.84255 D3 1.05561 0.00034 -0.00221 -0.02350 -0.02576 1.02985 D4 -2.14151 0.00196 -0.00215 0.04618 0.04397 -2.09754 D5 -2.70673 -0.00323 -0.00082 -0.02079 -0.02167 -2.72839 D6 0.37934 -0.00161 -0.00076 0.04889 0.04806 0.42740 D7 2.43452 0.00043 -0.00213 -0.07458 -0.07779 2.35674 D8 0.54847 -0.00182 -0.00060 -0.07394 -0.07459 0.47388 D9 -1.83130 -0.00252 -0.00050 -0.07025 -0.07077 -1.90207 D10 -3.05292 -0.00395 -0.00019 -0.07821 -0.07836 -3.13128 D11 0.09409 -0.00412 -0.00086 -0.05255 -0.05343 0.04067 D12 0.03081 -0.00227 -0.00012 -0.00549 -0.00572 0.02509 D13 -3.10536 -0.00245 -0.00079 0.02017 0.01921 -3.08615 D14 -1.46276 0.00102 0.00190 0.09399 0.09595 -1.36681 D15 2.35639 -0.00090 0.00222 0.06595 0.06817 2.42455 D16 1.68404 0.00085 0.00126 0.11869 0.11994 1.80399 D17 -0.77999 -0.00107 0.00158 0.09065 0.09216 -0.68783 D18 -1.61649 0.00038 -0.00527 -0.09536 -0.10064 -1.71714 D19 1.79117 0.00290 0.00098 0.07609 0.07751 1.86868 D20 -2.47227 -0.00111 -0.00714 -0.12789 -0.13371 -2.60598 D21 1.30594 -0.00278 -0.00653 -0.20684 -0.21246 1.09348 D22 0.94626 0.00070 -0.00063 0.04625 0.04470 0.99096 D23 -1.55872 -0.00096 -0.00002 -0.03271 -0.03405 -1.59277 Item Value Threshold Converged? Maximum Force 0.028428 0.000450 NO RMS Force 0.006894 0.000300 NO Maximum Displacement 0.254150 0.001800 NO RMS Displacement 0.066745 0.001200 NO Predicted change in Energy=-8.154271D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.595081 1.918969 -0.093473 2 1 0 -1.790750 2.692497 -0.842139 3 1 0 -2.522505 1.516078 0.346126 4 6 0 -0.622363 0.899451 -0.413803 5 1 0 -1.021776 0.153231 -1.134301 6 6 0 0.629922 0.715718 0.018313 7 1 0 1.196124 -0.147277 -0.383225 8 6 0 1.372294 1.485973 0.993299 9 1 0 1.801640 2.443563 0.668811 10 1 0 1.992269 0.919594 1.705126 11 6 0 -0.781623 3.279735 1.431847 12 1 0 -0.232180 3.743664 0.610581 13 1 0 -1.711007 3.763282 1.753010 14 6 0 -0.040868 2.477984 2.356710 15 1 0 -0.539219 1.628729 2.846242 16 1 0 0.748534 2.951132 2.960664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094135 0.000000 3 H 1.102581 1.825213 0.000000 4 C 1.445063 2.182570 2.137349 0.000000 5 H 2.128340 2.669186 2.510220 1.111527 0.000000 6 C 2.531984 3.241556 3.268919 1.337423 2.091175 7 H 3.484846 4.146846 4.138466 2.098445 2.360826 8 C 3.189651 3.850894 3.948316 2.510499 3.469071 9 H 3.520509 3.905150 4.434251 3.071177 4.058141 10 H 4.135552 4.893156 4.752458 3.365497 4.211190 11 C 2.200000 2.556208 2.705540 3.016213 4.051891 12 H 2.383842 2.375813 3.205879 3.048139 4.069310 13 H 2.612361 2.808512 2.772684 3.752566 4.673764 14 C 2.954906 3.652497 3.335601 3.241241 4.307414 15 H 3.137038 4.037584 3.193226 3.341655 4.272550 16 H 3.985680 4.579974 4.426611 4.180404 5.266022 6 7 8 9 10 6 C 0.000000 7 H 1.107510 0.000000 8 C 1.447415 2.143213 0.000000 9 H 2.186669 2.861098 1.098458 0.000000 10 H 2.177819 2.476544 1.100841 1.852774 0.000000 11 C 3.250342 4.353204 2.837123 2.820400 3.652318 12 H 3.203507 4.262291 2.796065 2.414555 3.757868 13 H 4.216250 5.320468 3.907690 3.905871 4.669380 14 C 3.003937 3.991163 2.200000 2.499004 2.643253 15 H 3.193378 4.073705 2.666020 3.299210 2.865913 16 H 3.697103 4.580618 2.531065 2.572790 2.692656 11 12 13 14 15 11 C 0.000000 12 H 1.091603 0.000000 13 H 1.095772 1.868812 0.000000 14 C 1.430697 2.165067 2.192216 0.000000 15 H 2.187486 3.092799 2.669187 1.099650 0.000000 16 H 2.187840 2.666983 2.857859 1.100811 1.849365 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.459584 1.581259 -0.018717 2 1 0 0.467052 2.203860 0.880974 3 1 0 0.350592 2.176625 -0.940316 4 6 0 1.451849 0.536144 -0.125262 5 1 0 2.458644 0.939747 -0.368079 6 6 0 1.345069 -0.790733 0.003945 7 1 0 2.262989 -1.399156 -0.113620 8 6 0 0.159065 -1.582702 0.251312 9 1 0 -0.226527 -1.618512 1.279244 10 1 0 0.065999 -2.525217 -0.309807 11 6 0 -1.525046 0.699079 0.331999 12 1 0 -1.204190 0.587418 1.369389 13 1 0 -2.150529 1.565200 0.088435 14 6 0 -1.605505 -0.483754 -0.468831 15 1 0 -1.418701 -0.410754 -1.550036 16 1 0 -2.315422 -1.274970 -0.182859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2565443 3.4449720 2.1077407 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.8477501835 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.170474739843 A.U. after 14 cycles Convg = 0.3564D-08 -V/T = 1.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021812740 0.034092708 0.051940704 2 1 0.004150837 0.004252685 -0.001573640 3 1 0.000763031 0.002696262 0.004196914 4 6 -0.001766686 0.002077497 -0.004352498 5 1 -0.000426317 -0.000986843 0.000859173 6 6 0.004764728 0.005244318 0.008462117 7 1 -0.000475265 -0.001908384 0.001021898 8 6 -0.048682016 0.031646511 0.039842436 9 1 0.000215685 -0.000194302 -0.001530708 10 1 -0.002550877 0.000776806 -0.000750026 11 6 -0.028841437 -0.052354435 -0.054989394 12 1 0.005568756 0.012469091 0.003059364 13 1 -0.001453951 -0.002098818 -0.001181005 14 6 0.047822427 -0.037957685 -0.041872433 15 1 -0.000467289 0.001795199 -0.001124824 16 1 -0.000434365 0.000449392 -0.002008077 ------------------------------------------------------------------- Cartesian Forces: Max 0.054989394 RMS 0.021317918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.073325634 RMS 0.013899679 Search for a local minimum. Step number 11 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -8.83D-03 DEPred=-8.15D-03 R= 1.08D+00 SS= 1.41D+00 RLast= 5.48D-01 DXNew= 2.3983D+00 1.6436D+00 Trust test= 1.08D+00 RLast= 5.48D-01 DXMaxT set to 1.64D+00 ITU= 1 1 0 -1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00464 0.00721 0.01102 0.01367 0.01439 Eigenvalues --- 0.01857 0.02192 0.02506 0.02897 0.03275 Eigenvalues --- 0.03716 0.06540 0.08050 0.10120 0.11717 Eigenvalues --- 0.13568 0.15384 0.15881 0.15959 0.16000 Eigenvalues --- 0.16060 0.16126 0.20238 0.22086 0.28557 Eigenvalues --- 0.30198 0.31893 0.33404 0.33604 0.34555 Eigenvalues --- 0.35555 0.36119 0.36836 0.37230 0.38946 Eigenvalues --- 0.40202 0.43212 0.52050 0.56541 0.72313 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 --- 1000.000001000.00000 RFO step: Lambda=-8.35223047D-03 EMin= 4.64358315D-03 Quartic linear search produced a step of 0.51766. Iteration 1 RMS(Cart)= 0.12004844 RMS(Int)= 0.02156575 Iteration 2 RMS(Cart)= 0.03329956 RMS(Int)= 0.00123194 Iteration 3 RMS(Cart)= 0.00118194 RMS(Int)= 0.00099869 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00099869 Iteration 1 RMS(Cart)= 0.00006540 RMS(Int)= 0.00001193 Iteration 2 RMS(Cart)= 0.00001080 RMS(Int)= 0.00001274 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00001302 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00001308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06762 0.00334 -0.00573 0.00665 0.00092 2.06854 R2 2.08358 0.00005 -0.00349 -0.00209 -0.00558 2.07800 R3 2.73077 -0.00334 -0.02248 0.01091 -0.01152 2.71925 R4 4.15740 -0.07061 0.00000 0.00000 0.00000 4.15740 R5 4.50481 -0.00114 0.17030 0.20469 0.37525 4.88005 R6 2.10048 0.00026 -0.00055 -0.00248 -0.00303 2.09745 R7 2.52736 0.00052 -0.01154 0.00847 -0.00304 2.52432 R8 2.09289 0.00087 -0.00023 -0.00115 -0.00139 2.09150 R9 2.73522 -0.00776 -0.02158 -0.02746 -0.04905 2.68617 R10 2.07578 0.00037 -0.00075 0.00245 0.00170 2.07748 R11 2.08029 -0.00232 -0.00282 -0.00670 -0.00952 2.07077 R12 4.15740 -0.07333 0.00000 0.00000 0.00000 4.15740 R13 2.06283 0.00281 0.00840 0.00479 0.01319 2.07602 R14 2.07071 -0.00004 -0.00274 -0.00415 -0.00689 2.06382 R15 2.70363 0.00167 -0.00218 0.01854 0.01634 2.71997 R16 2.07804 -0.00168 -0.00041 -0.01391 -0.01432 2.06372 R17 2.08023 -0.00122 -0.00185 -0.00987 -0.01172 2.06851 A1 1.96137 0.00167 0.01358 0.04736 0.05688 2.01825 A2 2.05724 0.00035 0.00547 0.00115 0.00550 2.06274 A3 1.33171 0.00102 -0.02463 -0.06015 -0.08530 1.24641 A4 1.97880 0.00237 0.00557 0.01503 0.01952 1.99831 A5 2.26900 -0.00593 0.00899 -0.08906 -0.07972 2.18928 A6 1.79328 -0.00039 -0.01575 0.05815 0.04306 1.83634 A7 1.95568 0.00397 0.00357 -0.00089 0.00131 1.95699 A8 2.28575 -0.00778 -0.00381 0.00631 0.00136 2.28711 A9 2.04167 0.00379 0.00082 -0.00596 -0.00648 2.03519 A10 2.05850 0.00107 0.00261 -0.01255 -0.01003 2.04847 A11 2.24564 -0.00283 -0.00596 0.01617 0.01024 2.25588 A12 1.97869 0.00178 0.00318 -0.00357 -0.00049 1.97821 A13 2.05488 -0.00177 -0.00428 0.00028 -0.00408 2.05080 A14 2.03826 0.00021 0.00873 -0.02949 -0.02085 2.01742 A15 2.00359 0.00128 0.00412 0.01438 0.01840 2.02199 A16 2.04865 -0.00033 -0.00119 0.03268 0.02844 2.07709 A17 2.05320 0.00159 -0.01390 -0.00157 -0.01817 2.03502 A18 2.09089 -0.00009 -0.01503 0.02274 0.00490 2.09579 A19 1.16921 -0.03393 -0.07492 -0.08868 -0.16295 1.00625 A20 2.07821 -0.00113 -0.00080 0.01217 0.01093 2.08915 A21 2.07726 -0.00118 0.01017 -0.02032 -0.01058 2.06668 A22 1.99621 0.00189 0.01133 -0.00403 0.00679 2.00299 D1 -1.31325 -0.00474 -0.04620 -0.17005 -0.21708 -1.53033 D2 1.84255 -0.00351 -0.01010 -0.12075 -0.13157 1.71098 D3 1.02985 0.00107 -0.01334 -0.07600 -0.08895 0.94090 D4 -2.09754 0.00230 0.02276 -0.02669 -0.00344 -2.10098 D5 -2.72839 -0.00576 -0.01122 -0.13068 -0.14168 -2.87008 D6 0.42740 -0.00453 0.02488 -0.08138 -0.05617 0.37123 D7 2.35674 0.00297 -0.04027 0.13367 0.09542 2.45216 D8 0.47388 0.00006 -0.03861 0.12145 0.08073 0.55461 D9 -1.90207 0.00354 -0.03663 0.11752 0.08078 -1.82130 D10 -3.13128 -0.00399 -0.04056 -0.07951 -0.11992 3.03199 D11 0.04067 -0.00509 -0.02766 -0.08183 -0.10938 -0.06871 D12 0.02509 -0.00270 -0.00296 -0.02827 -0.03137 -0.00628 D13 -3.08615 -0.00381 0.00995 -0.03059 -0.02082 -3.10698 D14 -1.36681 -0.00044 0.04967 0.02206 0.07175 -1.29506 D15 2.42455 -0.00049 0.03529 0.03955 0.07480 2.49936 D16 1.80399 -0.00150 0.06209 0.01997 0.08210 1.88609 D17 -0.68783 -0.00154 0.04771 0.03747 0.08515 -0.60268 D18 -1.71714 0.00131 -0.05210 0.12586 0.07382 -1.64331 D19 1.86868 -0.00136 0.04012 -0.00427 0.03589 1.90457 D20 -2.60598 0.00059 -0.06921 -0.04907 -0.11766 -2.72364 D21 1.09348 0.00081 -0.10998 -0.02418 -0.13376 0.95972 D22 0.99096 -0.00210 0.02314 -0.18486 -0.16212 0.82884 D23 -1.59277 -0.00188 -0.01763 -0.15998 -0.17822 -1.77099 Item Value Threshold Converged? Maximum Force 0.011112 0.000450 NO RMS Force 0.003115 0.000300 NO Maximum Displacement 0.362165 0.001800 NO RMS Displacement 0.131422 0.001200 NO Predicted change in Energy=-6.872118D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580999 1.939963 -0.103059 2 1 0 -1.668922 2.763299 -0.819010 3 1 0 -2.526280 1.585468 0.332784 4 6 0 -0.623288 0.901256 -0.376013 5 1 0 -1.050576 0.093743 -1.006314 6 6 0 0.618957 0.712393 0.077366 7 1 0 1.124533 -0.231677 -0.202058 8 6 0 1.402621 1.541353 0.925445 9 1 0 1.825312 2.457948 0.489817 10 1 0 2.041660 1.014642 1.643074 11 6 0 -0.786716 3.301830 1.431357 12 1 0 -0.188583 3.935314 0.762167 13 1 0 -1.803316 3.610485 1.684335 14 6 0 -0.058358 2.426577 2.311778 15 1 0 -0.539747 1.526305 2.699589 16 1 0 0.697115 2.863424 2.972527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094622 0.000000 3 H 1.099628 1.857142 0.000000 4 C 1.438967 2.181009 2.142876 0.000000 5 H 2.122674 2.746627 2.489203 1.109924 0.000000 6 C 2.525725 3.200639 3.274143 1.335812 2.084330 7 H 3.470695 4.141727 4.112968 2.090137 2.341756 8 C 3.180991 3.737734 3.973595 2.491551 3.441721 9 H 3.496107 3.743787 4.440972 3.027968 4.012306 10 H 4.126604 4.784149 4.786312 3.345373 4.174834 11 C 2.200000 2.476379 2.679336 3.009327 4.037782 12 H 2.582414 2.462751 3.342300 3.269545 4.316042 13 H 2.456593 2.646228 2.539697 3.602419 4.491512 14 C 2.895974 3.536824 3.273304 3.141650 4.175685 15 H 3.018304 3.896887 3.090563 3.139585 4.005858 16 H 3.937235 4.470337 4.357946 4.099547 5.153323 6 7 8 9 10 6 C 0.000000 7 H 1.106777 0.000000 8 C 1.421458 2.119490 0.000000 9 H 2.161566 2.864240 1.099357 0.000000 10 H 2.137026 2.408101 1.095805 1.860092 0.000000 11 C 3.242590 4.336657 2.854544 2.901952 3.643593 12 H 3.392387 4.474127 2.879173 2.512480 3.778930 13 H 4.104715 5.185845 3.890405 3.990257 4.639391 14 C 2.896511 3.845116 2.200000 2.620828 2.617404 15 H 2.980117 3.778873 2.630704 3.368168 2.835786 16 H 3.607631 4.454249 2.536958 2.757008 2.644474 11 12 13 14 15 11 C 0.000000 12 H 1.098581 0.000000 13 H 1.092126 1.887662 0.000000 14 C 1.439344 2.166688 2.200045 0.000000 15 H 2.195881 3.111309 2.640294 1.092073 0.000000 16 H 2.183841 2.611341 2.910274 1.094607 1.841795 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245953 1.621219 0.029653 2 1 0 0.116498 2.124343 0.993140 3 1 0 0.042720 2.235919 -0.859179 4 6 0 1.346791 0.706159 -0.116785 5 1 0 2.275974 1.218633 -0.442241 6 6 0 1.398390 -0.625571 -0.026085 7 1 0 2.355544 -1.116572 -0.286331 8 6 0 0.370708 -1.543849 0.322022 9 1 0 0.076283 -1.599209 1.379772 10 1 0 0.382409 -2.495496 -0.221134 11 6 0 -1.623981 0.498112 0.315970 12 1 0 -1.526815 0.335293 1.398065 13 1 0 -2.195429 1.357590 -0.041079 14 6 0 -1.454284 -0.656014 -0.527185 15 1 0 -1.149947 -0.525761 -1.567875 16 1 0 -2.078692 -1.535073 -0.338675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2370109 3.5343929 2.1665217 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.3702297650 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.165632296264 A.U. after 15 cycles Convg = 0.3350D-08 -V/T = 1.0078 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.031321741 0.041730819 0.043672795 2 1 0.000467854 0.001525928 -0.001887234 3 1 -0.000534610 0.002377758 0.000729198 4 6 -0.012217365 -0.002353861 -0.002871631 5 1 -0.001360907 -0.002211832 0.000532554 6 6 0.001910040 -0.006031447 -0.005498901 7 1 -0.000028344 -0.003512540 -0.000883508 8 6 -0.040597685 0.034663153 0.046385869 9 1 -0.003057103 0.002258788 0.003914575 10 1 0.002622136 0.001266263 0.002577267 11 6 -0.017570461 -0.060475675 -0.043780478 12 1 -0.002902337 0.004416782 0.003842154 13 1 -0.000868500 0.003355967 0.002185501 14 6 0.042696001 -0.016843832 -0.049417650 15 1 -0.003566079 -0.001363819 0.000644197 16 1 0.003685619 0.001197548 -0.000144707 ------------------------------------------------------------------- Cartesian Forces: Max 0.060475675 RMS 0.020647417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.070144958 RMS 0.012131651 Search for a local minimum. Step number 12 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -4.84D-03 DEPred=-6.87D-03 R= 7.05D-01 SS= 1.41D+00 RLast= 6.78D-01 DXNew= 2.7642D+00 2.0330D+00 Trust test= 7.05D-01 RLast= 6.78D-01 DXMaxT set to 2.03D+00 ITU= 1 1 1 0 -1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00374 0.00770 0.01061 0.01220 0.01395 Eigenvalues --- 0.01818 0.02184 0.02421 0.02960 0.03295 Eigenvalues --- 0.05497 0.06900 0.09287 0.10122 0.12020 Eigenvalues --- 0.13599 0.15466 0.15851 0.15970 0.16017 Eigenvalues --- 0.16069 0.16285 0.20059 0.22715 0.28902 Eigenvalues --- 0.30872 0.31933 0.33350 0.33604 0.34816 Eigenvalues --- 0.35472 0.36045 0.37157 0.37335 0.38946 Eigenvalues --- 0.40677 0.44490 0.52369 0.55787 0.74565 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 --- 1000.000001000.00000 RFO step: Lambda=-6.74160315D-03 EMin= 3.73568593D-03 Quartic linear search produced a step of -0.07215. Iteration 1 RMS(Cart)= 0.10049245 RMS(Int)= 0.00511094 Iteration 2 RMS(Cart)= 0.00652650 RMS(Int)= 0.00176029 Iteration 3 RMS(Cart)= 0.00005833 RMS(Int)= 0.00176021 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00176021 Iteration 1 RMS(Cart)= 0.00034279 RMS(Int)= 0.00005116 Iteration 2 RMS(Cart)= 0.00004062 RMS(Int)= 0.00005397 Iteration 3 RMS(Cart)= 0.00000690 RMS(Int)= 0.00005494 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00005512 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00005515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06854 0.00234 -0.00007 0.01049 0.01043 2.07896 R2 2.07800 -0.00002 0.00040 -0.00032 0.00008 2.07808 R3 2.71925 -0.00109 0.00083 -0.00353 -0.00380 2.71546 R4 4.15740 -0.05199 0.00000 0.00000 0.00000 4.15740 R5 4.88005 -0.01268 -0.02707 0.11709 0.09052 4.97058 R6 2.09745 0.00183 0.00022 0.00104 0.00126 2.09872 R7 2.52432 0.00763 0.00022 0.00902 0.00868 2.53300 R8 2.09150 0.00321 0.00010 0.00378 0.00388 2.09539 R9 2.68617 0.01405 0.00354 -0.01055 -0.00665 2.67952 R10 2.07748 -0.00084 -0.00012 -0.00625 -0.00637 2.07111 R11 2.07077 0.00261 0.00069 -0.00291 -0.00222 2.06855 R12 4.15740 -0.07014 0.00000 0.00000 0.00000 4.15740 R13 2.07602 0.00366 -0.00095 0.01564 0.01391 2.08993 R14 2.06382 0.00226 0.00050 0.00077 0.00126 2.06508 R15 2.71997 -0.01161 -0.00118 -0.02068 -0.02165 2.69832 R16 2.06372 0.00292 0.00103 0.00794 0.00897 2.07269 R17 2.06851 0.00293 0.00085 0.00072 0.00156 2.07007 A1 2.01825 -0.00035 -0.00410 0.02411 0.01889 2.03714 A2 2.06274 0.00017 -0.00040 0.00760 0.00815 2.07089 A3 1.24641 0.00032 0.00615 -0.03212 -0.02561 1.22080 A4 1.99831 0.00046 -0.00141 0.00723 0.00621 2.00452 A5 2.18928 -0.00420 0.00575 -0.08659 -0.07839 2.11089 A6 1.83634 0.00330 -0.00311 0.05948 0.05269 1.88903 A7 1.95699 0.00479 -0.00009 0.01390 0.01566 1.97266 A8 2.28711 -0.00955 -0.00010 -0.02339 -0.02692 2.26020 A9 2.03519 0.00478 0.00047 0.00895 0.01115 2.04634 A10 2.04847 0.00307 0.00072 0.00211 0.00374 2.05221 A11 2.25588 -0.00905 -0.00074 -0.01984 -0.02237 2.23351 A12 1.97821 0.00596 0.00004 0.01761 0.01852 1.99673 A13 2.05080 0.00338 0.00029 0.01575 0.01460 2.06540 A14 2.01742 0.00380 0.00150 0.03514 0.03519 2.05261 A15 2.02199 -0.00270 -0.00133 0.00513 0.00210 2.02409 A16 2.07709 -0.00060 -0.00205 -0.01077 -0.01855 2.05854 A17 2.03502 -0.00260 0.00131 -0.04734 -0.05293 1.98210 A18 2.09579 0.00065 -0.00035 -0.01162 -0.01676 2.07903 A19 1.00625 -0.01944 0.01176 -0.05059 -0.03892 0.96733 A20 2.08915 -0.00306 -0.00079 -0.03000 -0.03076 2.05838 A21 2.06668 0.00096 0.00076 0.00865 0.00944 2.07612 A22 2.00299 0.00204 -0.00049 0.02365 0.02319 2.02618 D1 -1.53033 0.00012 0.01566 -0.15039 -0.13522 -1.66555 D2 1.71098 -0.00065 0.00949 -0.14440 -0.13500 1.57598 D3 0.94090 0.00038 0.00642 -0.08568 -0.07821 0.86268 D4 -2.10098 -0.00038 0.00025 -0.07970 -0.07800 -2.17898 D5 -2.87008 -0.00188 0.01022 -0.14372 -0.13276 -3.00283 D6 0.37123 -0.00265 0.00405 -0.13773 -0.13254 0.23869 D7 2.45216 0.00189 -0.00688 0.13281 0.12763 2.57979 D8 0.55461 0.00164 -0.00582 0.11371 0.10830 0.66291 D9 -1.82130 0.00131 -0.00583 0.12182 0.11905 -1.70225 D10 3.03199 0.00188 0.00865 -0.00938 -0.00073 3.03126 D11 -0.06871 0.00225 0.00789 -0.00612 0.00227 -0.06644 D12 -0.00628 0.00113 0.00226 -0.00330 -0.00059 -0.00687 D13 -3.10698 0.00150 0.00150 -0.00003 0.00240 -3.10457 D14 -1.29506 0.00485 -0.00518 0.16757 0.16254 -1.13252 D15 2.49936 -0.00074 -0.00540 0.08280 0.07676 2.57612 D16 1.88609 0.00525 -0.00592 0.17098 0.16570 2.05179 D17 -0.60268 -0.00035 -0.00614 0.08622 0.07992 -0.52276 D18 -1.64331 -0.00252 -0.00533 -0.07217 -0.07730 -1.72061 D19 1.90457 0.00386 -0.00259 0.10941 0.10381 2.00839 D20 -2.72364 -0.00471 0.00849 -0.20714 -0.19728 -2.92092 D21 0.95972 -0.00522 0.00965 -0.21908 -0.20805 0.75167 D22 0.82884 0.00206 0.01170 -0.02360 -0.01328 0.81556 D23 -1.77099 0.00155 0.01286 -0.03554 -0.02405 -1.79504 Item Value Threshold Converged? Maximum Force 0.013786 0.000450 NO RMS Force 0.003925 0.000300 NO Maximum Displacement 0.290183 0.001800 NO RMS Displacement 0.100623 0.001200 NO Predicted change in Energy=-4.617013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.544184 1.958040 -0.180615 2 1 0 -1.515364 2.808364 -0.878058 3 1 0 -2.531572 1.672350 0.210190 4 6 0 -0.638253 0.862779 -0.391658 5 1 0 -1.092514 0.027809 -0.966016 6 6 0 0.600569 0.676964 0.085286 7 1 0 1.088096 -0.297986 -0.117934 8 6 0 1.373347 1.564925 0.875785 9 1 0 1.683594 2.518817 0.434171 10 1 0 2.063752 1.126408 1.603284 11 6 0 -0.802257 3.227189 1.456090 12 1 0 -0.193946 3.950039 0.881153 13 1 0 -1.811035 3.526868 1.750643 14 6 0 -0.034021 2.410437 2.340170 15 1 0 -0.521991 1.534668 2.785059 16 1 0 0.759193 2.874652 2.936236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100140 0.000000 3 H 1.099673 1.872829 0.000000 4 C 1.436958 2.188883 2.145293 0.000000 5 H 2.132288 2.813898 2.481706 1.110592 0.000000 6 C 2.512335 3.154056 3.288875 1.340403 2.095988 7 H 3.467345 4.123736 4.134233 2.098232 2.362296 8 C 3.127701 3.600939 3.962695 2.479104 3.440266 9 H 3.333314 3.469742 4.305147 2.969078 3.984020 10 H 4.109880 4.668630 4.832780 3.368994 4.215475 11 C 2.200000 2.476325 2.638242 3.005246 4.023292 12 H 2.630315 2.478789 3.332049 3.368773 4.427567 13 H 2.502436 2.741120 2.516228 3.614172 4.487752 14 C 2.973149 3.565069 3.364424 3.197378 4.210485 15 H 3.165336 4.003438 3.269147 3.249075 4.082485 16 H 3.982523 4.441491 4.439143 4.132235 5.173094 6 7 8 9 10 6 C 0.000000 7 H 1.108831 0.000000 8 C 1.417940 2.130559 0.000000 9 H 2.164968 2.931521 1.095986 0.000000 10 H 2.155742 2.437908 1.094628 1.857458 0.000000 11 C 3.217246 4.298586 2.798773 2.779490 3.556537 12 H 3.460879 4.548354 2.853981 2.402779 3.686674 13 H 4.087933 5.150344 3.841209 3.868035 4.560470 14 C 2.914127 3.825830 2.200000 2.568031 2.567564 15 H 3.047060 3.791882 2.690456 3.370435 2.872166 16 H 3.603181 4.416080 2.517544 2.690998 2.556363 11 12 13 14 15 11 C 0.000000 12 H 1.105942 0.000000 13 H 1.092795 1.884161 0.000000 14 C 1.427889 2.127129 2.179848 0.000000 15 H 2.170100 3.092974 2.588535 1.096819 0.000000 16 H 2.180193 2.507648 2.904666 1.095435 1.860065 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.498102 1.566981 0.086809 2 1 0 0.421813 1.989249 1.099813 3 1 0 0.357476 2.264594 -0.751547 4 6 0 1.451829 0.519227 -0.152908 5 1 0 2.416963 0.893951 -0.554793 6 6 0 1.300343 -0.809318 -0.059617 7 1 0 2.143232 -1.446980 -0.394927 8 6 0 0.159276 -1.528703 0.377422 9 1 0 -0.158444 -1.416581 1.420335 10 1 0 -0.030070 -2.505445 -0.079013 11 6 0 -1.519967 0.706869 0.252953 12 1 0 -1.566326 0.529007 1.343514 13 1 0 -1.993732 1.610172 -0.139209 14 6 0 -1.559055 -0.491133 -0.523017 15 1 0 -1.306925 -0.421869 -1.588215 16 1 0 -2.267156 -1.279631 -0.245813 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3001594 3.4887967 2.1727556 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.4206309699 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.160460000399 A.U. after 14 cycles Convg = 0.2200D-08 -V/T = 1.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.030432431 0.036263450 0.043643214 2 1 0.000678296 -0.001048748 0.002364691 3 1 -0.001107950 0.002199459 -0.002404345 4 6 -0.014387970 0.001010640 -0.002700514 5 1 -0.001070855 -0.001504406 0.002825252 6 6 0.005900877 -0.005791000 -0.003557450 7 1 -0.001161991 -0.001648898 0.000985608 8 6 -0.036821422 0.028085757 0.045625243 9 1 -0.001809735 0.003128820 0.002072585 10 1 0.003978998 -0.001101422 -0.000324561 11 6 -0.009318556 -0.036118108 -0.039644158 12 1 -0.007897045 0.001096084 -0.000040468 13 1 -0.003407156 -0.000140845 -0.002245641 14 6 0.031330557 -0.023085134 -0.046275472 15 1 0.001696778 -0.000861438 0.000609829 16 1 0.002964742 -0.000484213 -0.000933813 ------------------------------------------------------------------- Cartesian Forces: Max 0.046275472 RMS 0.017941779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.061212411 RMS 0.011246710 Search for a local minimum. Step number 13 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -5.17D-03 DEPred=-4.62D-03 R= 1.12D+00 SS= 1.41D+00 RLast= 5.67D-01 DXNew= 3.4191D+00 1.7002D+00 Trust test= 1.12D+00 RLast= 5.67D-01 DXMaxT set to 2.03D+00 ITU= 1 1 1 1 0 -1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00155 0.00790 0.01027 0.01339 0.01710 Eigenvalues --- 0.02009 0.02165 0.02629 0.03026 0.03276 Eigenvalues --- 0.05910 0.07242 0.08840 0.10367 0.12367 Eigenvalues --- 0.14357 0.15683 0.15920 0.15956 0.16012 Eigenvalues --- 0.16139 0.17677 0.20109 0.22300 0.29227 Eigenvalues --- 0.30333 0.32007 0.33382 0.33594 0.35419 Eigenvalues --- 0.35948 0.36682 0.37104 0.37244 0.39376 Eigenvalues --- 0.40361 0.43992 0.51616 0.56661 0.72976 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 --- 1000.000001000.00000 RFO step: Lambda=-9.63150013D-03 EMin= 1.55097410D-03 Quartic linear search produced a step of 0.72139. Iteration 1 RMS(Cart)= 0.15114983 RMS(Int)= 0.03087754 Iteration 2 RMS(Cart)= 0.03654658 RMS(Int)= 0.00377147 Iteration 3 RMS(Cart)= 0.00191790 RMS(Int)= 0.00345008 Iteration 4 RMS(Cart)= 0.00001335 RMS(Int)= 0.00345008 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00345008 Iteration 1 RMS(Cart)= 0.00101920 RMS(Int)= 0.00016473 Iteration 2 RMS(Cart)= 0.00013487 RMS(Int)= 0.00017455 Iteration 3 RMS(Cart)= 0.00002384 RMS(Int)= 0.00017807 Iteration 4 RMS(Cart)= 0.00000425 RMS(Int)= 0.00017875 Iteration 5 RMS(Cart)= 0.00000076 RMS(Int)= 0.00017887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07896 -0.00229 0.00752 -0.00147 0.00605 2.08501 R2 2.07808 -0.00043 0.00006 -0.00230 -0.00224 2.07584 R3 2.71546 -0.00351 -0.00274 -0.02085 -0.02628 2.68918 R4 4.15740 -0.05416 0.00000 0.00000 0.00000 4.15740 R5 4.97058 -0.00951 0.06530 0.01330 0.07996 5.05054 R6 2.09872 0.00011 0.00091 -0.00105 -0.00014 2.09857 R7 2.53300 0.01011 0.00626 0.01160 0.01630 2.54930 R8 2.09539 0.00076 0.00280 0.00324 0.00604 2.10143 R9 2.67952 0.01028 -0.00480 0.01104 0.00712 2.68664 R10 2.07111 0.00138 -0.00460 -0.00054 -0.00513 2.06598 R11 2.06855 0.00274 -0.00160 0.00605 0.00445 2.07300 R12 4.15740 -0.06121 0.00000 0.00000 0.00000 4.15740 R13 2.08993 -0.00131 0.01003 -0.00183 0.00619 2.09612 R14 2.06508 0.00250 0.00091 0.00344 0.00435 2.06943 R15 2.69832 -0.00481 -0.01562 -0.01175 -0.02673 2.67159 R16 2.07269 0.00018 0.00647 0.00365 0.01012 2.08281 R17 2.07007 0.00143 0.00113 0.00305 0.00418 2.07425 A1 2.03714 -0.00108 0.01362 -0.00210 0.00688 2.04402 A2 2.07089 0.00294 0.00588 -0.00076 0.00859 2.07947 A3 1.22080 -0.00180 -0.01848 -0.03185 -0.04955 1.17125 A4 2.00452 -0.00181 0.00448 -0.00116 0.00546 2.00998 A5 2.11089 -0.00215 -0.05655 -0.07807 -0.12786 1.98303 A6 1.88903 0.00445 0.03801 0.10461 0.13286 2.02189 A7 1.97266 0.00092 0.01130 0.01769 0.03324 2.00590 A8 2.26020 -0.00143 -0.01942 -0.02727 -0.05501 2.20519 A9 2.04634 0.00050 0.00804 0.01110 0.02300 2.06934 A10 2.05221 -0.00034 0.00270 0.00626 0.01120 2.06341 A11 2.23351 -0.00107 -0.01614 -0.03421 -0.05490 2.17861 A12 1.99673 0.00138 0.01336 0.02762 0.04313 2.03986 A13 2.06540 0.00257 0.01053 0.02992 0.03568 2.10108 A14 2.05261 -0.00083 0.02539 0.00910 0.02970 2.08231 A15 2.02409 -0.00106 0.00151 0.00376 0.00006 2.02415 A16 2.05854 -0.00157 -0.01338 -0.01284 -0.03035 2.02819 A17 1.98210 0.00032 -0.03818 0.03276 -0.01300 1.96909 A18 2.07903 0.00424 -0.01209 0.02111 0.00686 2.08588 A19 0.96733 -0.02223 -0.02808 -0.00604 -0.03496 0.93237 A20 2.05838 0.00288 -0.02219 0.01936 -0.00425 2.05413 A21 2.07612 0.00032 0.00681 0.01170 0.01710 2.09322 A22 2.02618 -0.00127 0.01673 0.01534 0.03052 2.05670 D1 -1.66555 -0.00046 -0.09755 -0.13929 -0.23799 -1.90353 D2 1.57598 -0.00042 -0.09739 -0.15934 -0.25648 1.31950 D3 0.86268 -0.00083 -0.05642 -0.14644 -0.20089 0.66180 D4 -2.17898 -0.00079 -0.05626 -0.16648 -0.21938 -2.39836 D5 -3.00283 -0.00114 -0.09577 -0.15279 -0.24478 3.03557 D6 0.23869 -0.00110 -0.09561 -0.17283 -0.26328 -0.02458 D7 2.57979 0.00346 0.09207 0.16658 0.26552 2.84531 D8 0.66291 0.00527 0.07812 0.17174 0.24837 0.91127 D9 -1.70225 0.00518 0.08588 0.13335 0.22808 -1.47417 D10 3.03126 0.00157 -0.00052 0.04063 0.04020 3.07146 D11 -0.06644 0.00238 0.00163 0.04978 0.05309 -0.01336 D12 -0.00687 0.00160 -0.00042 0.01968 0.02083 0.01396 D13 -3.10457 0.00240 0.00173 0.02883 0.03371 -3.07086 D14 -1.13252 0.00308 0.11725 0.21011 0.32737 -0.80516 D15 2.57612 0.00219 0.05538 0.13097 0.18456 2.76068 D16 2.05179 0.00390 0.11953 0.21941 0.34073 2.39252 D17 -0.52276 0.00301 0.05766 0.14027 0.19792 -0.32484 D18 -1.72061 -0.00147 -0.05576 0.00781 -0.04943 -1.77004 D19 2.00839 -0.00777 0.07489 -0.06577 0.00199 2.01038 D20 -2.92092 0.00287 -0.14232 0.02076 -0.11959 -3.04051 D21 0.75167 -0.00062 -0.15008 -0.07635 -0.22502 0.52664 D22 0.81556 -0.00137 -0.00958 -0.04145 -0.05244 0.76312 D23 -1.79504 -0.00486 -0.01735 -0.13856 -0.15788 -1.95292 Item Value Threshold Converged? Maximum Force 0.010424 0.000450 NO RMS Force 0.003063 0.000300 NO Maximum Displacement 0.609710 0.001800 NO RMS Displacement 0.177428 0.001200 NO Predicted change in Energy=-8.744834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434931 1.998578 -0.246224 2 1 0 -1.192719 2.846537 -0.909295 3 1 0 -2.491530 1.855591 0.018024 4 6 0 -0.667814 0.803728 -0.340783 5 1 0 -1.202595 -0.061881 -0.785730 6 6 0 0.581890 0.616427 0.131492 7 1 0 1.031118 -0.396976 0.043103 8 6 0 1.354345 1.605857 0.799025 9 1 0 1.420056 2.620371 0.396929 10 1 0 2.178766 1.293414 1.451773 11 6 0 -0.841211 3.193670 1.502847 12 1 0 -0.273480 4.029676 1.045524 13 1 0 -1.870018 3.416014 1.805096 14 6 0 -0.037384 2.368686 2.322567 15 1 0 -0.496615 1.457510 2.739281 16 1 0 0.825534 2.795121 2.850157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103342 0.000000 3 H 1.098487 1.878511 0.000000 4 C 1.423052 2.184445 2.135673 0.000000 5 H 2.142554 2.911058 2.446236 1.110516 0.000000 6 C 2.473981 3.034117 3.315768 1.349032 2.117967 7 H 3.450187 4.046343 4.181356 2.115521 2.405978 8 C 3.004469 3.308350 3.932313 2.455952 3.439584 9 H 2.991860 2.929841 4.003619 2.864195 3.933377 10 H 4.054535 4.399289 4.917656 3.399422 4.275143 11 C 2.200000 2.462211 2.592046 3.023386 3.995847 12 H 2.672629 2.462953 3.271414 3.533284 4.577946 13 H 2.531075 2.854988 2.452514 3.588054 4.387891 14 C 2.947679 3.465267 3.405440 3.152773 4.114230 15 H 3.175915 3.965610 3.397557 3.153337 3.902904 16 H 3.915580 4.267255 4.461682 4.046954 5.049301 6 7 8 9 10 6 C 0.000000 7 H 1.112027 0.000000 8 C 1.421709 2.165001 0.000000 9 H 2.188326 3.062816 1.093269 0.000000 10 H 2.179785 2.481705 1.096983 1.857189 0.000000 11 C 3.247771 4.304557 2.799461 2.581677 3.568451 12 H 3.635572 4.722507 2.930099 2.296712 3.696712 13 H 4.080502 5.104910 3.832149 3.666138 4.585076 14 C 2.873104 3.739859 2.200000 2.428077 2.612626 15 H 2.944683 3.611435 2.685638 3.242296 2.973595 16 H 3.492451 4.255737 2.429225 2.530281 2.458015 11 12 13 14 15 11 C 0.000000 12 H 1.109220 0.000000 13 H 1.095096 1.871487 0.000000 14 C 1.413746 2.108428 2.173297 0.000000 15 H 2.159112 3.087821 2.568010 1.102173 0.000000 16 H 2.179938 2.447174 2.956968 1.097645 1.884031 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432579 1.529085 0.193957 2 1 0 0.316048 1.754608 1.267700 3 1 0 0.250267 2.350090 -0.512715 4 6 0 1.419111 0.587890 -0.213456 5 1 0 2.293899 1.024916 -0.739765 6 6 0 1.340101 -0.753856 -0.097873 7 1 0 2.163585 -1.367816 -0.523938 8 6 0 0.244425 -1.456366 0.474169 9 1 0 -0.189097 -1.127213 1.422301 10 1 0 0.088303 -2.510754 0.214818 11 6 0 -1.580715 0.642836 0.159217 12 1 0 -1.801715 0.497534 1.236442 13 1 0 -2.046322 1.512110 -0.317026 14 6 0 -1.491391 -0.576025 -0.551473 15 1 0 -1.178470 -0.531553 -1.607355 16 1 0 -2.081158 -1.443303 -0.227703 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4166886 3.4699804 2.2320441 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9667326285 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.150219821932 A.U. after 15 cycles Convg = 0.3603D-08 -V/T = 1.0071 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017778594 0.022854982 0.029790652 2 1 0.001061947 -0.000835332 0.006898236 3 1 -0.002531038 0.002594952 -0.004806783 4 6 -0.019511478 0.006961606 -0.004878378 5 1 -0.000543741 -0.000351689 0.006394219 6 6 0.027531624 0.005437822 0.006771479 7 1 -0.002472294 0.003167216 0.003972355 8 6 -0.035289847 0.002811966 0.025191589 9 1 0.000643449 0.001816806 -0.002803584 10 1 0.001055876 -0.001158739 -0.002735647 11 6 0.003862872 -0.020833478 -0.021380191 12 1 -0.009011884 -0.001118443 -0.003219613 13 1 -0.003764091 -0.004830249 -0.006439910 14 6 0.016264996 -0.017171946 -0.033543643 15 1 0.004324523 0.002748308 0.001422779 16 1 0.000600495 -0.002093780 -0.000633557 ------------------------------------------------------------------- Cartesian Forces: Max 0.035289847 RMS 0.012809892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.040549135 RMS 0.008678573 Search for a local minimum. Step number 14 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.02D-02 DEPred=-8.74D-03 R= 1.17D+00 SS= 1.41D+00 RLast= 9.91D-01 DXNew= 3.4191D+00 2.9734D+00 Trust test= 1.17D+00 RLast= 9.91D-01 DXMaxT set to 2.97D+00 ITU= 1 1 1 1 1 0 -1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00845 0.01114 0.01345 0.01646 Eigenvalues --- 0.01729 0.01978 0.02619 0.03092 0.03287 Eigenvalues --- 0.05676 0.07698 0.09325 0.11720 0.13170 Eigenvalues --- 0.14252 0.15795 0.15891 0.15969 0.16014 Eigenvalues --- 0.16284 0.17075 0.20496 0.23713 0.29560 Eigenvalues --- 0.31186 0.32308 0.33520 0.33823 0.35513 Eigenvalues --- 0.36045 0.36396 0.37220 0.37434 0.39441 Eigenvalues --- 0.40457 0.51356 0.56006 0.68085 1.13172 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 --- 1000.000001000.00000 RFO step: Lambda=-6.74006243D-03 EMin= 1.70503265D-04 Quartic linear search produced a step of 0.97995. Iteration 1 RMS(Cart)= 0.15500463 RMS(Int)= 0.06104110 Iteration 2 RMS(Cart)= 0.07821077 RMS(Int)= 0.00641702 Iteration 3 RMS(Cart)= 0.00639452 RMS(Int)= 0.00559227 Iteration 4 RMS(Cart)= 0.00020995 RMS(Int)= 0.00559217 Iteration 5 RMS(Cart)= 0.00000839 RMS(Int)= 0.00559217 Iteration 6 RMS(Cart)= 0.00000034 RMS(Int)= 0.00559217 Iteration 1 RMS(Cart)= 0.00199193 RMS(Int)= 0.00036778 Iteration 2 RMS(Cart)= 0.00031709 RMS(Int)= 0.00039281 Iteration 3 RMS(Cart)= 0.00006036 RMS(Int)= 0.00040265 Iteration 4 RMS(Cart)= 0.00001154 RMS(Int)= 0.00040469 Iteration 5 RMS(Cart)= 0.00000221 RMS(Int)= 0.00040509 Iteration 6 RMS(Cart)= 0.00000042 RMS(Int)= 0.00040516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08501 -0.00455 0.00593 -0.00806 -0.00213 2.08289 R2 2.07584 0.00094 -0.00220 -0.00084 -0.00303 2.07280 R3 2.68918 -0.00629 -0.02575 -0.01876 -0.04842 2.64076 R4 4.15740 -0.04055 0.00000 0.00000 0.00000 4.15740 R5 5.05054 -0.00849 0.07836 -0.10233 -0.02139 5.02915 R6 2.09857 -0.00203 -0.00014 -0.00417 -0.00431 2.09426 R7 2.54930 0.01662 0.01598 0.03116 0.04452 2.59382 R8 2.10143 -0.00420 0.00592 -0.00398 0.00193 2.10336 R9 2.68664 -0.01545 0.00698 -0.00056 0.00803 2.69467 R10 2.06598 0.00276 -0.00503 0.00198 -0.00305 2.06293 R11 2.07300 -0.00050 0.00436 0.00704 0.01141 2.08440 R12 4.15740 -0.03971 0.00000 0.00000 0.00000 4.15740 R13 2.09612 0.00083 0.00607 -0.00437 -0.00098 2.09514 R14 2.06943 0.00078 0.00426 0.00400 0.00826 2.07769 R15 2.67159 -0.00368 -0.02619 -0.02705 -0.05184 2.61975 R16 2.08281 -0.00354 0.00991 0.00402 0.01393 2.09674 R17 2.07425 -0.00065 0.00409 0.00203 0.00613 2.08038 A1 2.04402 -0.00241 0.00674 -0.02089 -0.02441 2.01961 A2 2.07947 0.00411 0.00842 0.02686 0.04076 2.12023 A3 1.17125 0.00012 -0.04855 -0.02290 -0.07200 1.09925 A4 2.00998 0.00021 0.00535 0.00107 0.01140 2.02138 A5 1.98303 -0.00051 -0.12530 -0.06617 -0.17853 1.80450 A6 2.02189 -0.00215 0.13019 0.07240 0.18528 2.20716 A7 2.00590 0.00002 0.03257 0.01900 0.05785 2.06374 A8 2.20519 0.00054 -0.05391 -0.02997 -0.09584 2.10934 A9 2.06934 -0.00067 0.02254 0.00981 0.03776 2.10711 A10 2.06341 0.00037 0.01098 0.01065 0.02502 2.08843 A11 2.17861 0.00087 -0.05380 -0.03462 -0.09574 2.08287 A12 2.03986 -0.00125 0.04227 0.02297 0.06821 2.10807 A13 2.10108 -0.00137 0.03497 0.00864 0.03785 2.13893 A14 2.08231 -0.00176 0.02911 -0.00054 0.02280 2.10511 A15 2.02415 0.00137 0.00006 -0.01901 -0.02497 1.99918 A16 2.02819 0.00016 -0.02974 0.00692 -0.02306 2.00513 A17 1.96909 0.00295 -0.01274 0.02499 0.00815 1.97725 A18 2.08588 0.00288 0.00672 0.03637 0.04645 2.13233 A19 0.93237 -0.01595 -0.03426 0.04529 0.00944 0.94181 A20 2.05413 0.00439 -0.00416 0.01057 0.00178 2.05592 A21 2.09322 0.00022 0.01675 0.01086 0.02300 2.11622 A22 2.05670 -0.00375 0.02991 -0.00462 0.02049 2.07719 D1 -1.90353 -0.00570 -0.23321 -0.09286 -0.32613 -2.22967 D2 1.31950 -0.00410 -0.25134 -0.07649 -0.32516 0.99434 D3 0.66180 -0.00326 -0.19686 -0.08795 -0.28260 0.37920 D4 -2.39836 -0.00166 -0.21498 -0.07159 -0.28163 -2.67998 D5 3.03557 -0.00637 -0.23987 -0.10855 -0.34144 2.69413 D6 -0.02458 -0.00477 -0.25800 -0.09219 -0.34047 -0.36505 D7 2.84531 0.00264 0.26020 0.10240 0.37732 -3.06055 D8 0.91127 0.00518 0.24339 0.11411 0.35155 1.26282 D9 -1.47417 0.00792 0.22351 0.10647 0.34418 -1.12999 D10 3.07146 -0.00358 0.03939 -0.00565 0.03426 3.10572 D11 -0.01336 -0.00337 0.05202 0.01513 0.07045 0.05710 D12 0.01396 -0.00196 0.02041 0.01095 0.03463 0.04859 D13 -3.07086 -0.00174 0.03304 0.03173 0.07082 -3.00004 D14 -0.80516 -0.00169 0.32080 0.02158 0.34113 -0.46403 D15 2.76068 0.00264 0.18086 0.05522 0.23332 2.99400 D16 2.39252 -0.00152 0.33390 0.04244 0.37908 2.77160 D17 -0.32484 0.00281 0.19395 0.07607 0.27128 -0.05355 D18 -1.77004 0.00511 -0.04843 0.08017 0.02628 -1.74376 D19 2.01038 -0.00429 0.00195 -0.02829 -0.03667 1.97371 D20 -3.04051 0.00380 -0.11719 0.00901 -0.10549 3.13719 D21 0.52664 0.00250 -0.22051 -0.03269 -0.25166 0.27498 D22 0.76312 -0.00486 -0.05139 -0.09140 -0.14434 0.61878 D23 -1.95292 -0.00616 -0.15471 -0.13311 -0.29051 -2.24342 Item Value Threshold Converged? Maximum Force 0.016740 0.000450 NO RMS Force 0.004322 0.000300 NO Maximum Displacement 0.800077 0.001800 NO RMS Displacement 0.219170 0.001200 NO Predicted change in Energy=-1.439393D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262051 2.038144 -0.293673 2 1 0 -0.769337 2.875337 -0.814463 3 1 0 -2.356316 2.089918 -0.238426 4 6 0 -0.712912 0.753131 -0.295394 5 1 0 -1.358070 -0.092482 -0.606680 6 6 0 0.559297 0.530600 0.169339 7 1 0 0.964397 -0.505892 0.190762 8 6 0 1.300296 1.615380 0.723891 9 1 0 1.122433 2.654277 0.439685 10 1 0 2.264934 1.437024 1.228187 11 6 0 -0.913901 3.148239 1.573539 12 1 0 -0.471581 4.093866 1.200230 13 1 0 -1.982993 3.204696 1.823905 14 6 0 -0.023744 2.378593 2.306428 15 1 0 -0.390336 1.416496 2.720038 16 1 0 0.913296 2.804997 2.696417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102217 0.000000 3 H 1.096881 1.862043 0.000000 4 C 1.397431 2.185491 2.119203 0.000000 5 H 2.155634 3.032775 2.427957 1.108237 0.000000 6 C 2.409227 2.868959 3.331448 1.372593 2.160262 7 H 3.415240 3.930523 4.236693 2.152870 2.490115 8 C 2.789228 2.870088 3.810781 2.415662 3.428428 9 H 2.569669 2.280471 3.588876 2.742843 3.846096 10 H 3.888062 3.930389 4.892154 3.414172 4.339617 11 C 2.200000 2.407889 2.546334 3.044642 3.931019 12 H 2.661312 2.373281 3.104474 3.668193 4.645028 13 H 2.522843 2.922742 2.373880 3.480617 4.143627 14 C 2.899972 3.246941 3.464175 3.144290 4.046336 15 H 3.198248 3.842468 3.615396 3.104342 3.778965 16 H 3.776352 3.893903 4.451404 3.975630 4.946203 6 7 8 9 10 6 C 0.000000 7 H 1.113050 0.000000 8 C 1.425958 2.212883 0.000000 9 H 2.213642 3.173894 1.091657 0.000000 10 H 2.202717 2.557845 1.103019 1.846279 0.000000 11 C 3.315739 4.335060 2.823868 2.382495 3.626640 12 H 3.849975 4.923295 3.083722 2.278537 3.814198 13 H 4.043712 5.012257 3.809979 3.444226 4.639442 14 C 2.884816 3.711161 2.200000 2.207817 2.699481 15 H 2.862286 3.453710 2.623432 3.003429 3.045734 16 H 3.418233 4.152457 2.335769 2.271408 2.419498 11 12 13 14 15 11 C 0.000000 12 H 1.108701 0.000000 13 H 1.099466 1.861171 0.000000 14 C 1.386313 2.089592 2.180351 0.000000 15 H 2.141849 3.079728 2.556809 1.109547 0.000000 16 H 2.171939 2.411979 3.051151 1.100888 1.904717 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.340250 1.435697 0.318431 2 1 0 0.144600 1.383142 1.401870 3 1 0 0.099719 2.391566 -0.162824 4 6 0 1.368452 0.697766 -0.274082 5 1 0 2.097583 1.234040 -0.913589 6 6 0 1.417418 -0.668172 -0.148281 7 1 0 2.225939 -1.239489 -0.656975 8 6 0 0.366247 -1.344775 0.537725 9 1 0 -0.235746 -0.863545 1.310859 10 1 0 0.309950 -2.446344 0.532586 11 6 0 -1.657416 0.559176 0.033751 12 1 0 -2.037907 0.510439 1.073976 13 1 0 -2.026638 1.411510 -0.554490 14 6 0 -1.441948 -0.688841 -0.530067 15 1 0 -1.064534 -0.727366 -1.572741 16 1 0 -1.870983 -1.599054 -0.083531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6593014 3.4021306 2.2959785 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.8047174805 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.138656072713 A.U. after 15 cycles Convg = 0.2965D-08 -V/T = 1.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006121756 0.000497698 -0.001071173 2 1 0.002693069 -0.000472531 0.009147549 3 1 -0.003634531 0.003486383 -0.004813669 4 6 -0.020244767 0.014370820 -0.004316615 5 1 0.001344925 0.001466183 0.007976418 6 6 0.046298718 0.028580571 0.021238143 7 1 -0.001867013 0.009688888 0.003443618 8 6 -0.017595839 -0.038656135 -0.007419528 9 1 0.004802874 0.001130955 -0.012208968 10 1 -0.005318070 -0.002252881 -0.002008139 11 6 0.011624560 0.000596170 0.008649779 12 1 -0.008130583 -0.001232554 -0.005547738 13 1 0.000525747 -0.008781996 -0.009081604 14 6 -0.009283502 -0.012171145 -0.006191155 15 1 0.006568166 0.007388292 0.002035860 16 1 -0.001661998 -0.003638717 0.000167224 ------------------------------------------------------------------- Cartesian Forces: Max 0.046298718 RMS 0.012358142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048186963 RMS 0.010105996 Search for a local minimum. Step number 15 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.16D-02 DEPred=-1.44D-02 R= 8.03D-01 SS= 1.41D+00 RLast= 1.30D+00 DXNew= 5.0006D+00 3.8965D+00 Trust test= 8.03D-01 RLast= 1.30D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 -1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00256 0.00752 0.00879 0.01088 0.01215 Eigenvalues --- 0.01427 0.01782 0.02378 0.02859 0.03162 Eigenvalues --- 0.04966 0.06482 0.09690 0.11882 0.12777 Eigenvalues --- 0.14433 0.15797 0.15932 0.15973 0.16025 Eigenvalues --- 0.16358 0.16686 0.20763 0.23834 0.30050 Eigenvalues --- 0.31626 0.32121 0.33459 0.33847 0.35511 Eigenvalues --- 0.35961 0.36061 0.37221 0.37502 0.39540 Eigenvalues --- 0.40441 0.51276 0.55404 0.64640 1.15986 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 --- 1000.000001000.00000 RFO step: Lambda=-1.07411930D-02 EMin= 2.56074171D-03 Quartic linear search produced a step of 0.07737. Iteration 1 RMS(Cart)= 0.08124376 RMS(Int)= 0.00409674 Iteration 2 RMS(Cart)= 0.00739595 RMS(Int)= 0.00154723 Iteration 3 RMS(Cart)= 0.00003838 RMS(Int)= 0.00154711 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00154711 Iteration 1 RMS(Cart)= 0.00013039 RMS(Int)= 0.00002024 Iteration 2 RMS(Cart)= 0.00001525 RMS(Int)= 0.00002136 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00002178 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00002187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08289 -0.00348 -0.00016 -0.00893 -0.00909 2.07380 R2 2.07280 0.00355 -0.00023 0.00228 0.00204 2.07485 R3 2.64076 -0.01003 -0.00375 -0.04122 -0.04529 2.59547 R4 4.15740 -0.01531 0.00000 0.00000 0.00000 4.15740 R5 5.02915 -0.00529 -0.00165 -0.16579 -0.16753 4.86163 R6 2.09426 -0.00414 -0.00033 -0.00398 -0.00431 2.08995 R7 2.59382 0.02583 0.00344 0.06255 0.06577 2.65959 R8 2.10336 -0.00964 0.00015 -0.00466 -0.00451 2.09885 R9 2.69467 -0.04819 0.00062 -0.01097 -0.01023 2.68444 R10 2.06293 0.00347 -0.00024 0.00458 0.00435 2.06728 R11 2.08440 -0.00520 0.00088 0.01175 0.01263 2.09703 R12 4.15740 -0.00043 0.00000 0.00000 0.00000 4.15740 R13 2.09514 0.00648 -0.00008 -0.00417 -0.00439 2.09075 R14 2.07769 -0.00303 0.00064 0.00874 0.00937 2.08707 R15 2.61975 -0.00033 -0.00401 -0.04223 -0.04609 2.57366 R16 2.09674 -0.00782 0.00108 0.00160 0.00268 2.09942 R17 2.08038 -0.00276 0.00047 0.00860 0.00907 2.08945 A1 2.01961 -0.00247 -0.00189 -0.04061 -0.04427 1.97534 A2 2.12023 0.00123 0.00315 0.03578 0.03875 2.15898 A3 1.09925 0.00601 -0.00557 -0.01920 -0.02575 1.07350 A4 2.02138 0.00660 0.00088 0.02294 0.02430 2.04568 A5 1.80450 0.00596 -0.01381 -0.07352 -0.08574 1.71875 A6 2.20716 -0.02178 0.01434 0.04448 0.05704 2.26421 A7 2.06374 -0.00363 0.00448 0.01233 0.01695 2.08070 A8 2.10934 0.00822 -0.00742 -0.01017 -0.01897 2.09037 A9 2.10711 -0.00491 0.00292 -0.00580 -0.00281 2.10430 A10 2.08843 -0.00436 0.00194 -0.01111 -0.00898 2.07945 A11 2.08287 0.01384 -0.00741 0.00447 -0.00360 2.07927 A12 2.10807 -0.00928 0.00528 0.00870 0.01416 2.12223 A13 2.13893 -0.00425 0.00293 0.02534 0.02802 2.16695 A14 2.10511 -0.00258 0.00176 -0.01026 -0.00875 2.09636 A15 1.99918 0.00391 -0.00193 -0.02550 -0.02770 1.97148 A16 2.00513 0.00015 -0.00178 -0.01166 -0.01943 1.98570 A17 1.97725 0.00919 0.00063 0.06304 0.05801 2.03525 A18 2.13233 -0.00210 0.00359 0.04505 0.04415 2.17649 A19 0.94181 -0.00446 0.00073 0.07345 0.07337 1.01519 A20 2.05592 0.00565 0.00014 0.03034 0.02786 2.08378 A21 2.11622 0.00023 0.00178 0.01479 0.01396 2.13018 A22 2.07719 -0.00604 0.00159 -0.01745 -0.01851 2.05868 D1 -2.22967 -0.01311 -0.02523 -0.07235 -0.09734 -2.32701 D2 0.99434 -0.00839 -0.02516 -0.02204 -0.04649 0.94785 D3 0.37920 -0.00299 -0.02187 -0.04848 -0.07028 0.30892 D4 -2.67998 0.00173 -0.02179 0.00184 -0.01943 -2.69941 D5 2.69413 -0.01168 -0.02642 -0.08999 -0.11625 2.57788 D6 -0.36505 -0.00696 -0.02634 -0.03967 -0.06539 -0.43044 D7 -3.06055 -0.00029 0.02919 0.08495 0.11607 -2.94448 D8 1.26282 0.00490 0.02720 0.09816 0.12404 1.38686 D9 -1.12999 0.01068 0.02663 0.10710 0.13506 -0.99492 D10 3.10572 -0.01130 0.00265 -0.02395 -0.02115 3.08458 D11 0.05710 -0.01313 0.00545 -0.04956 -0.04356 0.01354 D12 0.04859 -0.00655 0.00268 0.02677 0.02949 0.07808 D13 -3.00004 -0.00838 0.00548 0.00117 0.00708 -2.99296 D14 -0.46403 -0.00993 0.02639 -0.01495 0.01138 -0.45265 D15 2.99400 0.00061 0.01805 0.02981 0.04773 3.04173 D16 2.77160 -0.01207 0.02933 -0.03977 -0.01031 2.76129 D17 -0.05355 -0.00153 0.02099 0.00499 0.02604 -0.02751 D18 -1.74376 0.00793 0.00203 0.10093 0.10108 -1.64267 D19 1.97371 -0.00231 -0.00284 -0.06105 -0.06327 1.91044 D20 3.13719 0.00383 -0.00816 0.11155 0.10540 -3.04060 D21 0.27498 0.00542 -0.01947 0.00264 -0.01518 0.25980 D22 0.61878 -0.00850 -0.01117 -0.04349 -0.05631 0.56247 D23 -2.24342 -0.00691 -0.02248 -0.15241 -0.17689 -2.42031 Item Value Threshold Converged? Maximum Force 0.048067 0.000450 NO RMS Force 0.010037 0.000300 NO Maximum Displacement 0.248070 0.001800 NO RMS Displacement 0.079388 0.001200 NO Predicted change in Energy=-6.638402D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227715 2.061761 -0.293995 2 1 0 -0.708429 2.908796 -0.760015 3 1 0 -2.319081 2.180623 -0.276391 4 6 0 -0.735357 0.779646 -0.281179 5 1 0 -1.405423 -0.058610 -0.548531 6 6 0 0.555121 0.531680 0.222745 7 1 0 0.921922 -0.515156 0.278963 8 6 0 1.321152 1.616755 0.726479 9 1 0 1.194758 2.656571 0.410960 10 1 0 2.300141 1.428249 1.213802 11 6 0 -0.957229 3.124923 1.612973 12 1 0 -0.602854 4.077934 1.176781 13 1 0 -2.044470 3.100484 1.805504 14 6 0 -0.034323 2.379832 2.282243 15 1 0 -0.314156 1.371338 2.654901 16 1 0 0.939356 2.797499 2.598546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097406 0.000000 3 H 1.097961 1.832573 0.000000 4 C 1.373462 2.182495 2.114460 0.000000 5 H 2.142975 3.055490 2.433721 1.105956 0.000000 6 C 2.405550 2.865843 3.350998 1.407394 2.187931 7 H 3.404368 3.932044 4.252028 2.176429 2.511914 8 C 2.781388 2.828115 3.817720 2.438309 3.444809 9 H 2.592129 2.248760 3.611930 2.779792 3.879919 10 H 3.888516 3.890947 4.911614 3.445272 4.364375 11 C 2.200000 2.395763 2.513172 3.022806 3.873998 12 H 2.572661 2.264776 2.942266 3.608588 4.553220 13 H 2.480711 2.898903 2.292562 3.384422 3.991208 14 C 2.856983 3.160626 3.436045 3.102124 3.979849 15 H 3.163425 3.765751 3.642408 3.024578 3.673907 16 H 3.688400 3.742662 4.388987 3.894766 4.853807 6 7 8 9 10 6 C 0.000000 7 H 1.110662 0.000000 8 C 1.420542 2.214656 0.000000 9 H 2.227043 3.186176 1.093958 0.000000 10 H 2.197982 2.559343 1.109702 1.837172 0.000000 11 C 3.308299 4.308244 2.872535 2.509030 3.694387 12 H 3.850586 4.922144 3.156259 2.416230 3.930596 13 H 3.982682 4.919620 3.833165 3.554491 4.692774 14 C 2.829248 3.648081 2.200000 2.255865 2.738029 15 H 2.715889 3.275947 2.540329 2.993979 2.985725 16 H 3.305451 4.044064 2.246009 2.206949 2.375732 11 12 13 14 15 11 C 0.000000 12 H 1.106379 0.000000 13 H 1.104427 1.851744 0.000000 14 C 1.361924 2.104477 2.187992 0.000000 15 H 2.138741 3.097393 2.589480 1.110964 0.000000 16 H 2.162312 2.457507 3.102246 1.105687 1.899579 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235241 1.429838 0.360233 2 1 0 0.009178 1.310949 1.427501 3 1 0 -0.099849 2.392483 -0.047870 4 6 0 1.289589 0.813981 -0.268629 5 1 0 1.938802 1.406768 -0.939647 6 6 0 1.435212 -0.583199 -0.182370 7 1 0 2.259650 -1.076526 -0.739595 8 6 0 0.473625 -1.335207 0.544110 9 1 0 -0.130310 -0.932542 1.362564 10 1 0 0.518193 -2.444014 0.543970 11 6 0 -1.701255 0.455862 -0.015733 12 1 0 -2.060721 0.482123 1.030293 13 1 0 -2.038825 1.313547 -0.624160 14 6 0 -1.368332 -0.766364 -0.515897 15 1 0 -0.911368 -0.836035 -1.526129 16 1 0 -1.669231 -1.706213 -0.017211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6107652 3.4710411 2.3260991 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.1100409998 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.131788411387 A.U. after 14 cycles Convg = 0.7948D-08 -V/T = 1.0062 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017926699 0.002518996 -0.015590853 2 1 0.007103604 0.001214520 0.009067797 3 1 -0.004582990 0.001154698 -0.005440885 4 6 0.007282001 0.002052285 0.008530306 5 1 0.002316006 0.000460430 0.007752477 6 6 0.030257047 0.039438012 0.009623966 7 1 -0.002062495 0.009711399 0.003769407 8 6 -0.010343393 -0.051537832 -0.022097879 9 1 -0.000886444 -0.000731571 -0.008331384 10 1 -0.009163399 -0.001946123 -0.001540158 11 6 0.001311574 0.011964052 0.006091397 12 1 -0.004567370 0.000336036 0.000219555 13 1 0.005126841 -0.009194823 -0.006467430 14 6 -0.002317314 -0.012842640 0.007703156 15 1 0.003326853 0.009685593 0.004572703 16 1 -0.004873822 -0.002283033 0.002137826 ------------------------------------------------------------------- Cartesian Forces: Max 0.051537832 RMS 0.012735883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.061356949 RMS 0.009863260 Search for a local minimum. Step number 16 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -6.87D-03 DEPred=-6.64D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 4.65D-01 DXNew= 5.0454D+00 1.3936D+00 Trust test= 1.03D+00 RLast= 4.65D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 -1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.00747 0.00964 0.01069 0.01345 Eigenvalues --- 0.01635 0.02064 0.02612 0.02761 0.03156 Eigenvalues --- 0.04698 0.07883 0.09573 0.10104 0.12621 Eigenvalues --- 0.14993 0.15663 0.15912 0.15985 0.15992 Eigenvalues --- 0.16626 0.16981 0.20416 0.22906 0.28951 Eigenvalues --- 0.30842 0.32578 0.33238 0.33908 0.35495 Eigenvalues --- 0.35930 0.36248 0.37217 0.37688 0.39046 Eigenvalues --- 0.40535 0.44518 0.55053 0.56391 0.91338 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 --- 1000.000001000.00000 RFO step: Lambda=-2.06725958D-02 EMin= 1.77175650D-03 Quartic linear search produced a step of 0.40099. Iteration 1 RMS(Cart)= 0.12357986 RMS(Int)= 0.01341402 Iteration 2 RMS(Cart)= 0.04412238 RMS(Int)= 0.00145082 Iteration 3 RMS(Cart)= 0.00113758 RMS(Int)= 0.00121292 Iteration 4 RMS(Cart)= 0.00000051 RMS(Int)= 0.00121292 Iteration 1 RMS(Cart)= 0.00006613 RMS(Int)= 0.00001402 Iteration 2 RMS(Cart)= 0.00001255 RMS(Int)= 0.00001507 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00001549 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00001558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07380 0.00045 -0.00365 0.00795 0.00430 2.07810 R2 2.07485 0.00459 0.00082 0.01234 0.01316 2.08801 R3 2.59547 0.00159 -0.01816 -0.00094 -0.01902 2.57645 R4 4.15740 0.00065 0.00000 0.00000 0.00000 4.15740 R5 4.86163 -0.00161 -0.06718 0.05642 -0.01092 4.85070 R6 2.08995 -0.00363 -0.00173 -0.00107 -0.00280 2.08716 R7 2.65959 -0.00346 0.02637 0.01719 0.04362 2.70321 R8 2.09885 -0.00964 -0.00181 -0.00939 -0.01120 2.08765 R9 2.68444 -0.06136 -0.00410 -0.10272 -0.10684 2.57760 R10 2.06728 0.00181 0.00174 0.00352 0.00526 2.07255 R11 2.09703 -0.00843 0.00506 -0.00880 -0.00373 2.09330 R12 4.15740 0.01302 0.00000 0.00000 0.00000 4.15740 R13 2.09075 0.00478 -0.00176 0.01013 0.00839 2.09914 R14 2.08707 -0.00597 0.00376 -0.00418 -0.00042 2.08664 R15 2.57366 0.01082 -0.01848 0.01056 -0.00798 2.56569 R16 2.09942 -0.00810 0.00107 -0.01538 -0.01431 2.08511 R17 2.08945 -0.00454 0.00364 0.00353 0.00717 2.09661 A1 1.97534 0.00033 -0.01775 0.01673 -0.00360 1.97174 A2 2.15898 -0.00103 0.01554 -0.00774 0.00497 2.16394 A3 1.07350 0.00356 -0.01033 -0.02439 -0.03509 1.03841 A4 2.04568 0.00461 0.00974 0.03552 0.04328 2.08896 A5 1.71875 0.00697 -0.03438 0.01286 -0.02100 1.69776 A6 2.26421 -0.01777 0.02287 -0.07727 -0.05352 2.21069 A7 2.08070 -0.00123 0.00680 -0.02242 -0.01607 2.06463 A8 2.09037 0.00600 -0.00761 0.07399 0.06638 2.15675 A9 2.10430 -0.00504 -0.00113 -0.05291 -0.05437 2.04993 A10 2.07945 -0.00021 -0.00360 -0.04442 -0.04813 2.03133 A11 2.07927 0.00567 -0.00144 0.08529 0.08395 2.16322 A12 2.12223 -0.00549 0.00568 -0.04111 -0.03553 2.08671 A13 2.16695 -0.00671 0.01124 0.01874 0.02612 2.19307 A14 2.09636 -0.00082 -0.00351 0.00572 -0.00166 2.09470 A15 1.97148 0.00614 -0.01111 0.02599 0.01096 1.98245 A16 1.98570 0.00454 -0.00779 -0.00530 -0.01548 1.97022 A17 2.03525 0.00252 0.02326 0.01474 0.03593 2.07119 A18 2.17649 -0.00576 0.01771 -0.02798 -0.01226 2.16423 A19 1.01519 0.00128 0.02942 -0.02400 0.00518 1.02037 A20 2.08378 0.00360 0.01117 0.02017 0.02975 2.11353 A21 2.13018 -0.00059 0.00560 -0.00620 -0.00219 2.12799 A22 2.05868 -0.00411 -0.00742 -0.03045 -0.03950 2.01918 D1 -2.32701 -0.01207 -0.03903 -0.17597 -0.21541 -2.54242 D2 0.94785 -0.00938 -0.01864 -0.16045 -0.17928 0.76857 D3 0.30892 -0.00294 -0.02818 -0.06869 -0.09647 0.21244 D4 -2.69941 -0.00024 -0.00779 -0.05317 -0.06035 -2.75976 D5 2.57788 -0.00712 -0.04661 -0.09630 -0.14351 2.43437 D6 -0.43044 -0.00442 -0.02622 -0.08078 -0.10739 -0.53783 D7 -2.94448 0.00124 0.04654 0.20752 0.25381 -2.69067 D8 1.38686 0.00473 0.04974 0.19382 0.24349 1.63035 D9 -0.99492 0.00680 0.05416 0.20030 0.25432 -0.74061 D10 3.08458 -0.00786 -0.00848 -0.03864 -0.04693 3.03765 D11 0.01354 -0.00731 -0.01747 -0.03306 -0.05032 -0.03678 D12 0.07808 -0.00543 0.01183 -0.02544 -0.01396 0.06412 D13 -2.99296 -0.00488 0.00284 -0.01987 -0.01735 -3.01031 D14 -0.45265 -0.00574 0.00456 0.10412 0.10904 -0.34361 D15 3.04173 -0.00206 0.01914 -0.07888 -0.05994 2.98179 D16 2.76129 -0.00541 -0.00413 0.10980 0.10586 2.86715 D17 -0.02751 -0.00173 0.01044 -0.07320 -0.06312 -0.09063 D18 -1.64267 0.01043 0.04053 0.03664 0.07672 -1.56595 D19 1.91044 0.00899 -0.02537 0.08575 0.06115 1.97159 D20 -3.04060 -0.00369 0.04226 -0.15726 -0.11425 3.12833 D21 0.25980 0.00486 -0.00609 -0.03140 -0.03705 0.22275 D22 0.56247 -0.00830 -0.02258 -0.10977 -0.13278 0.42968 D23 -2.42031 0.00024 -0.07093 0.01609 -0.05558 -2.47590 Item Value Threshold Converged? Maximum Force 0.061269 0.000450 NO RMS Force 0.009879 0.000300 NO Maximum Displacement 0.485534 0.001800 NO RMS Displacement 0.151215 0.001200 NO Predicted change in Energy=-1.422501D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279572 2.115553 -0.361908 2 1 0 -0.715685 2.993317 -0.709564 3 1 0 -2.373795 2.246728 -0.441454 4 6 0 -0.754906 0.860599 -0.268797 5 1 0 -1.414848 0.000319 -0.479187 6 6 0 0.537927 0.582149 0.276463 7 1 0 0.804238 -0.484133 0.388561 8 6 0 1.399160 1.541294 0.722364 9 1 0 1.365303 2.604653 0.455963 10 1 0 2.317224 1.250527 1.269786 11 6 0 -0.999309 3.058033 1.606133 12 1 0 -0.830207 4.085987 1.220602 13 1 0 -2.064174 2.843551 1.804441 14 6 0 0.030646 2.410916 2.209283 15 1 0 -0.096364 1.393805 2.617726 16 1 0 0.957777 2.939025 2.513374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099683 0.000000 3 H 1.104925 1.838099 0.000000 4 C 1.363398 2.178142 2.138216 0.000000 5 H 2.122797 3.082197 2.442817 1.104476 0.000000 6 C 2.462143 2.890938 3.429921 1.430476 2.173215 7 H 3.415235 3.950785 4.271583 2.161331 2.431465 8 C 2.946358 2.937917 4.010898 2.466931 3.425926 9 H 2.811315 2.416614 3.861906 2.839417 3.922537 10 H 4.043221 4.019164 5.091800 3.457928 4.307005 11 C 2.200000 2.333899 2.596159 2.898933 3.724358 12 H 2.566881 2.220942 2.920269 3.553465 4.463605 13 H 2.416329 2.856759 2.344377 3.153506 3.704125 14 C 2.900850 3.068529 3.582555 3.026790 3.889512 15 H 3.286202 3.743375 3.908037 3.008323 3.642948 16 H 3.735115 3.631908 4.506625 3.872160 4.818793 6 7 8 9 10 6 C 0.000000 7 H 1.104737 0.000000 8 C 1.364005 2.137221 0.000000 9 H 2.192554 3.140053 1.096744 0.000000 10 H 2.144603 2.464697 1.107727 1.844483 0.000000 11 C 3.203298 4.157187 2.972238 2.668301 3.792044 12 H 3.878153 4.924398 3.419617 2.756680 4.236576 13 H 3.770887 4.615840 3.855055 3.692801 4.692572 14 C 2.708785 3.506391 2.200000 2.212006 2.730860 15 H 2.557855 3.050723 2.418831 2.876776 2.768190 16 H 3.276418 4.031925 2.314344 2.123870 2.499126 11 12 13 14 15 11 C 0.000000 12 H 1.110819 0.000000 13 H 1.104204 1.845858 0.000000 14 C 1.357703 2.127068 2.177003 0.000000 15 H 2.146692 3.120629 2.575941 1.103392 0.000000 16 H 2.160425 2.486698 3.105462 1.109479 1.873449 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012609 1.529990 0.391200 2 1 0 -0.288987 1.282969 1.426526 3 1 0 -0.451774 2.482272 0.043130 4 6 0 1.071221 1.010919 -0.252797 5 1 0 1.607707 1.651806 -0.974817 6 6 0 1.435393 -0.371433 -0.200431 7 1 0 2.275226 -0.682747 -0.847122 8 6 0 0.764948 -1.308548 0.529521 9 1 0 0.093697 -1.102530 1.372033 10 1 0 1.005916 -2.382808 0.407220 11 6 0 -1.711496 0.215839 -0.085024 12 1 0 -2.219236 0.320276 0.897428 13 1 0 -2.031257 0.978358 -0.816860 14 6 0 -1.191884 -0.991653 -0.424620 15 1 0 -0.690215 -1.143474 -1.395574 16 1 0 -1.434515 -1.914809 0.140938 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3306901 3.6983960 2.3225150 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2160547746 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.119177730456 A.U. after 14 cycles Convg = 0.9369D-08 -V/T = 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004627868 -0.003633202 -0.019219779 2 1 0.004491682 -0.000578195 0.006721184 3 1 0.002251746 -0.001588759 -0.003610689 4 6 0.008209537 0.001905442 0.009886814 5 1 0.000987606 -0.000911941 0.005419359 6 6 -0.001685124 0.007807271 -0.014572991 7 1 -0.001547296 0.001406726 0.002478696 8 6 0.007514346 -0.014443086 -0.010852904 9 1 0.000403927 -0.000848703 -0.009270457 10 1 -0.004759232 0.000848451 -0.002579450 11 6 0.001823388 0.016722604 0.018515855 12 1 -0.001831009 -0.005010561 0.001101528 13 1 0.005168270 -0.007578760 -0.006442986 14 6 -0.009903705 0.003856966 0.020337284 15 1 -0.001556599 0.005056792 0.004836380 16 1 -0.004939668 -0.003011045 -0.002747844 ------------------------------------------------------------------- Cartesian Forces: Max 0.020337284 RMS 0.007741630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023902242 RMS 0.007668186 Search for a local minimum. Step number 17 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -1.26D-02 DEPred=-1.42D-02 R= 8.87D-01 SS= 1.41D+00 RLast= 6.61D-01 DXNew= 5.0454D+00 1.9829D+00 Trust test= 8.87D-01 RLast= 6.61D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00258 0.00689 0.00952 0.01030 0.01344 Eigenvalues --- 0.01741 0.02131 0.02488 0.02754 0.03255 Eigenvalues --- 0.04911 0.07347 0.08808 0.09876 0.12988 Eigenvalues --- 0.15078 0.15683 0.15849 0.15965 0.15998 Eigenvalues --- 0.16617 0.17497 0.20635 0.22312 0.29973 Eigenvalues --- 0.30651 0.32502 0.33217 0.33627 0.35602 Eigenvalues --- 0.35867 0.36270 0.37211 0.37847 0.39500 Eigenvalues --- 0.40167 0.41469 0.54949 0.63344 0.77643 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 --- 1000.000001000.00000 RFO step: Lambda=-1.43070570D-02 EMin= 2.58274593D-03 Quartic linear search produced a step of 0.21013. Iteration 1 RMS(Cart)= 0.11825191 RMS(Int)= 0.00952246 Iteration 2 RMS(Cart)= 0.01019882 RMS(Int)= 0.00129675 Iteration 3 RMS(Cart)= 0.00013449 RMS(Int)= 0.00129079 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00129079 Iteration 1 RMS(Cart)= 0.00025343 RMS(Int)= 0.00005142 Iteration 2 RMS(Cart)= 0.00004440 RMS(Int)= 0.00005511 Iteration 3 RMS(Cart)= 0.00000881 RMS(Int)= 0.00005661 Iteration 4 RMS(Cart)= 0.00000175 RMS(Int)= 0.00005694 Iteration 5 RMS(Cart)= 0.00000035 RMS(Int)= 0.00005700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07810 -0.00028 0.00090 -0.00757 -0.00667 2.07143 R2 2.08801 -0.00216 0.00277 -0.00742 -0.00465 2.08336 R3 2.57645 -0.00724 -0.00400 -0.00341 -0.00782 2.56862 R4 4.15740 0.01859 0.00000 0.00000 0.00000 4.15740 R5 4.85070 -0.00371 -0.00230 -0.10910 -0.11113 4.73958 R6 2.08716 -0.00091 -0.00059 -0.00679 -0.00738 2.07978 R7 2.70321 -0.02143 0.00917 -0.00918 -0.00030 2.70291 R8 2.08765 -0.00148 -0.00235 -0.00913 -0.01149 2.07616 R9 2.57760 -0.01305 -0.02245 -0.01064 -0.03299 2.54461 R10 2.07255 0.00142 0.00111 0.00807 0.00918 2.08172 R11 2.09330 -0.00544 -0.00078 -0.00530 -0.00609 2.08721 R12 4.15740 0.02390 0.00000 0.00000 0.00000 4.15740 R13 2.09914 0.00231 0.00176 -0.01000 -0.00828 2.09087 R14 2.08664 -0.00467 -0.00009 -0.01242 -0.01251 2.07414 R15 2.56569 0.00331 -0.00168 0.00494 0.00347 2.56916 R16 2.08511 -0.00269 -0.00301 -0.00172 -0.00473 2.08038 R17 2.09661 -0.00631 0.00151 -0.01878 -0.01727 2.07934 A1 1.97174 0.00244 -0.00076 -0.00130 -0.00320 1.96854 A2 2.16394 -0.00474 0.00104 0.00596 0.00450 2.16844 A3 1.03841 0.00440 -0.00737 -0.03850 -0.04627 0.99214 A4 2.08896 0.00301 0.00909 0.01489 0.02302 2.11198 A5 1.69776 0.00006 -0.00441 0.02423 0.02157 1.71932 A6 2.21069 -0.00571 -0.01125 -0.04354 -0.05590 2.15478 A7 2.06463 0.00797 -0.00338 0.03468 0.03185 2.09648 A8 2.15675 -0.01355 0.01395 -0.03555 -0.02303 2.13372 A9 2.04993 0.00548 -0.01142 -0.00209 -0.01311 2.03683 A10 2.03133 0.00656 -0.01011 0.00107 -0.00964 2.02169 A11 2.16322 -0.01379 0.01764 -0.03140 -0.01546 2.14776 A12 2.08671 0.00721 -0.00746 0.02550 0.01727 2.10398 A13 2.19307 -0.00707 0.00549 -0.02092 -0.01927 2.17379 A14 2.09470 0.00236 -0.00035 0.00993 0.00572 2.10042 A15 1.98245 0.00369 0.00230 -0.01625 -0.01798 1.96446 A16 1.97022 0.00347 -0.00325 0.05405 0.04842 2.01864 A17 2.07119 0.00308 0.00755 -0.02687 -0.02190 2.04929 A18 2.16423 -0.00690 -0.00258 0.01980 0.01492 2.17915 A19 1.02037 0.01063 0.00109 0.04667 0.04759 1.06796 A20 2.11353 -0.00024 0.00625 0.01683 0.02283 2.13637 A21 2.12799 -0.00060 -0.00046 0.00606 0.00536 2.13335 A22 2.01918 -0.00012 -0.00830 -0.01494 -0.02350 1.99568 D1 -2.54242 -0.00827 -0.04526 -0.14950 -0.19532 -2.73774 D2 0.76857 -0.00821 -0.03767 -0.12869 -0.16614 0.60243 D3 0.21244 -0.00544 -0.02027 -0.08757 -0.10705 0.10539 D4 -2.75976 -0.00538 -0.01268 -0.06675 -0.07787 -2.83762 D5 2.43437 -0.00854 -0.03016 -0.07971 -0.10946 2.32491 D6 -0.53783 -0.00848 -0.02256 -0.05890 -0.08028 -0.61811 D7 -2.69067 -0.00243 0.05333 0.03162 0.08383 -2.60684 D8 1.63035 -0.00478 0.05116 0.04325 0.09612 1.72647 D9 -0.74061 -0.00414 0.05344 0.03220 0.08779 -0.65282 D10 3.03765 -0.00612 -0.00986 -0.05146 -0.06071 2.97694 D11 -0.03678 -0.00604 -0.01057 0.03158 0.02134 -0.01545 D12 0.06412 -0.00631 -0.00293 -0.03417 -0.03659 0.02754 D13 -3.01031 -0.00623 -0.00365 0.04887 0.04545 -2.96485 D14 -0.34361 -0.00675 0.02291 -0.17065 -0.14772 -0.49133 D15 2.98179 0.00001 -0.01259 0.02217 0.00856 2.99035 D16 2.86715 -0.00661 0.02224 -0.08416 -0.06090 2.80625 D17 -0.09063 0.00016 -0.01326 0.10866 0.09538 0.00475 D18 -1.56595 0.01103 0.01612 0.20589 0.22211 -1.34384 D19 1.97159 0.01358 0.01285 0.08656 0.09735 2.06893 D20 3.12833 -0.00592 -0.02401 -0.05589 -0.07964 3.04869 D21 0.22275 -0.00094 -0.00779 -0.09508 -0.10265 0.12010 D22 0.42968 -0.00592 -0.02790 -0.19579 -0.22391 0.20577 D23 -2.47590 -0.00095 -0.01168 -0.23499 -0.24693 -2.72282 Item Value Threshold Converged? Maximum Force 0.021493 0.000450 NO RMS Force 0.006660 0.000300 NO Maximum Displacement 0.412163 0.001800 NO RMS Displacement 0.120074 0.001200 NO Predicted change in Energy=-9.820134D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272462 2.149581 -0.405229 2 1 0 -0.654814 3.022936 -0.644641 3 1 0 -2.348807 2.333012 -0.557753 4 6 0 -0.790092 0.886311 -0.267208 5 1 0 -1.457487 0.022151 -0.405281 6 6 0 0.502124 0.618707 0.284497 7 1 0 0.722805 -0.436362 0.497051 8 6 0 1.342525 1.589085 0.691055 9 1 0 1.365866 2.609452 0.276534 10 1 0 2.266460 1.333403 1.239601 11 6 0 -0.967788 2.966856 1.614482 12 1 0 -0.810115 3.992865 1.231531 13 1 0 -2.010516 2.625443 1.643652 14 6 0 0.059112 2.386207 2.290258 15 1 0 -0.036837 1.404771 2.779679 16 1 0 0.973439 2.937905 2.555559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096155 0.000000 3 H 1.102464 1.831162 0.000000 4 C 1.359258 2.173918 2.146381 0.000000 5 H 2.135461 3.115492 2.481487 1.100570 0.000000 6 C 2.443042 2.825265 3.431622 1.430319 2.161423 7 H 3.388555 3.894616 4.268119 2.149980 2.403770 8 C 2.890356 2.798102 3.967226 2.441355 3.390768 9 H 2.763523 2.258912 3.817230 2.813010 3.889772 10 H 3.986927 3.865066 5.052760 3.436987 4.277009 11 C 2.200000 2.281390 2.650957 2.810872 3.604239 12 H 2.508076 2.117759 2.885172 3.449246 4.343365 13 H 2.229143 2.689277 2.246361 2.857517 3.358735 14 C 3.015748 3.086867 3.729888 3.084067 3.892913 15 H 3.496449 3.837490 4.164768 3.181151 3.751514 16 H 3.798920 3.591618 4.593029 3.909871 4.814312 6 7 8 9 10 6 C 0.000000 7 H 1.098658 0.000000 8 C 1.346550 2.126999 0.000000 9 H 2.170065 3.120759 1.101600 0.000000 10 H 2.129765 2.462990 1.104505 1.834903 0.000000 11 C 3.072996 3.960890 2.844032 2.713630 3.642673 12 H 3.742163 4.744192 3.271717 2.749681 4.066708 13 H 3.491081 4.261501 3.636532 3.642695 4.486106 14 C 2.709869 3.409249 2.200000 2.410918 2.661702 15 H 2.671012 3.029392 2.509773 3.112004 2.771662 16 H 3.280021 3.960549 2.330647 2.335773 2.445010 11 12 13 14 15 11 C 0.000000 12 H 1.106439 0.000000 13 H 1.097586 1.865649 0.000000 14 C 1.359540 2.111352 2.181443 0.000000 15 H 2.159737 3.113351 2.583798 1.100890 0.000000 16 H 2.157504 2.459076 3.135792 1.100340 1.849699 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794177 1.338887 0.404443 2 1 0 0.377764 1.206212 1.409706 3 1 0 0.910906 2.399503 0.127141 4 6 0 1.416917 0.358044 -0.301052 5 1 0 2.127121 0.618577 -1.100418 6 6 0 1.018638 -1.013127 -0.216927 7 1 0 1.481694 -1.691790 -0.946341 8 6 0 0.015639 -1.439479 0.573905 9 1 0 -0.293691 -0.948259 1.510142 10 1 0 -0.349531 -2.479271 0.500314 11 6 0 -1.316802 0.980762 -0.101041 12 1 0 -1.668096 1.348812 0.881475 13 1 0 -1.021092 1.755039 -0.820586 14 6 0 -1.591118 -0.312110 -0.419762 15 1 0 -1.356737 -0.738811 -1.407157 16 1 0 -2.233045 -0.947870 0.208320 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3298451 3.7686012 2.3949045 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8035225802 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112548846853 A.U. after 15 cycles Convg = 0.4436D-08 -V/T = 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003853735 -0.008672480 -0.024581998 2 1 0.004913298 -0.000012916 0.000667956 3 1 0.001077383 -0.002408235 -0.002467086 4 6 0.004948368 0.003935654 0.005921588 5 1 -0.001124190 -0.000815314 0.001384850 6 6 -0.015286250 -0.006361946 -0.011899727 7 1 0.000862886 -0.002844744 0.001948534 8 6 0.028170643 0.000556672 -0.011431344 9 1 -0.004987214 -0.000746959 0.001120360 10 1 -0.002492256 -0.000077694 0.000234364 11 6 0.008230584 0.013788357 0.027087422 12 1 -0.004113006 -0.001927981 0.000965899 13 1 0.001282855 -0.002025606 0.003951803 14 6 -0.014915585 0.004254107 0.007584987 15 1 -0.001830889 0.002223958 0.000285057 16 1 -0.000882891 0.001135127 -0.000772665 ------------------------------------------------------------------- Cartesian Forces: Max 0.028170643 RMS 0.008588315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022396597 RMS 0.005072100 Search for a local minimum. Step number 18 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -6.63D-03 DEPred=-9.82D-03 R= 6.75D-01 SS= 1.41D+00 RLast= 6.20D-01 DXNew= 5.0454D+00 1.8613D+00 Trust test= 6.75D-01 RLast= 6.20D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00814 0.00888 0.01054 0.01331 Eigenvalues --- 0.01858 0.02172 0.02575 0.03129 0.04156 Eigenvalues --- 0.05288 0.07660 0.09164 0.09832 0.12558 Eigenvalues --- 0.15299 0.15476 0.15778 0.15947 0.15982 Eigenvalues --- 0.16396 0.17290 0.21235 0.22406 0.29885 Eigenvalues --- 0.30516 0.32419 0.33363 0.33427 0.35588 Eigenvalues --- 0.35962 0.36216 0.37214 0.37893 0.39658 Eigenvalues --- 0.40255 0.42082 0.56224 0.59876 0.76242 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 --- 1000.000001000.00000 RFO step: Lambda=-6.14782086D-03 EMin= 2.25402925D-03 Quartic linear search produced a step of -0.09169. Iteration 1 RMS(Cart)= 0.10354363 RMS(Int)= 0.01447748 Iteration 2 RMS(Cart)= 0.04651589 RMS(Int)= 0.00152129 Iteration 3 RMS(Cart)= 0.00132464 RMS(Int)= 0.00132502 Iteration 4 RMS(Cart)= 0.00000766 RMS(Int)= 0.00132502 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00132502 Iteration 1 RMS(Cart)= 0.00063612 RMS(Int)= 0.00013671 Iteration 2 RMS(Cart)= 0.00012056 RMS(Int)= 0.00014715 Iteration 3 RMS(Cart)= 0.00002521 RMS(Int)= 0.00015169 Iteration 4 RMS(Cart)= 0.00000528 RMS(Int)= 0.00015273 Iteration 5 RMS(Cart)= 0.00000110 RMS(Int)= 0.00015295 Iteration 6 RMS(Cart)= 0.00000023 RMS(Int)= 0.00015300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07143 0.00261 0.00061 0.00690 0.00751 2.07895 R2 2.08336 -0.00111 0.00043 -0.00614 -0.00571 2.07764 R3 2.56862 -0.00130 0.00072 -0.02989 -0.03025 2.53838 R4 4.15740 0.02240 0.00000 0.00000 0.00000 4.15740 R5 4.73958 0.00320 0.01019 -0.04817 -0.03728 4.70229 R6 2.07978 0.00115 0.00068 0.00044 0.00112 2.08089 R7 2.70291 -0.00664 0.00003 -0.00712 -0.00775 2.69516 R8 2.07616 0.00328 0.00105 0.00754 0.00859 2.08475 R9 2.54461 0.01203 0.00302 0.01154 0.01499 2.55960 R10 2.08172 -0.00122 -0.00084 -0.00659 -0.00743 2.07429 R11 2.08721 -0.00195 0.00056 -0.00597 -0.00541 2.08181 R12 4.15740 0.02020 0.00000 0.00000 0.00000 4.15740 R13 2.09087 -0.00255 0.00076 -0.00676 -0.00570 2.08517 R14 2.07414 -0.00048 0.00115 -0.00235 -0.00120 2.07294 R15 2.56916 -0.00831 -0.00032 -0.03158 -0.03133 2.53783 R16 2.08038 -0.00170 0.00043 0.00154 0.00197 2.08235 R17 2.07934 -0.00035 0.00158 -0.00210 -0.00051 2.07883 A1 1.96854 0.00265 0.00029 0.01355 0.01280 1.98134 A2 2.16844 -0.00057 -0.00041 -0.01327 -0.01243 2.15601 A3 0.99214 0.00028 0.00424 -0.03010 -0.02419 0.96795 A4 2.11198 -0.00262 -0.00211 0.00021 -0.00130 2.11068 A5 1.71932 0.00043 -0.00198 -0.05334 -0.05196 1.66736 A6 2.15478 0.00252 0.00513 0.07645 0.07687 2.23166 A7 2.09648 -0.00237 -0.00292 0.01496 0.01391 2.11039 A8 2.13372 0.00492 0.00211 -0.01624 -0.01746 2.11626 A9 2.03683 -0.00232 0.00120 0.00148 0.00398 2.04081 A10 2.02169 0.00150 0.00088 0.01133 0.01301 2.03469 A11 2.14776 -0.00117 0.00142 -0.03951 -0.04003 2.10774 A12 2.10398 -0.00043 -0.00158 0.02226 0.02124 2.12521 A13 2.17379 -0.00373 0.00177 -0.01134 -0.01033 2.16346 A14 2.10042 0.00156 -0.00052 0.01904 0.01775 2.11818 A15 1.96446 0.00304 0.00165 0.01245 0.01332 1.97778 A16 2.01864 0.00308 -0.00444 0.00687 0.00210 2.02074 A17 2.04929 0.00072 0.00201 0.00288 0.00516 2.05445 A18 2.17915 -0.00366 -0.00137 -0.01753 -0.01857 2.16059 A19 1.06796 0.00929 -0.00436 0.02055 0.01593 1.08389 A20 2.13637 -0.00114 -0.00209 -0.01371 -0.01633 2.12004 A21 2.13335 -0.00129 -0.00049 -0.00618 -0.00720 2.12615 A22 1.99568 0.00206 0.00215 0.01000 0.01162 2.00730 D1 -2.73774 0.00038 0.01791 -0.17685 -0.15987 -2.89761 D2 0.60243 -0.00079 0.01523 -0.17827 -0.16297 0.43946 D3 0.10539 -0.00149 0.00982 -0.17251 -0.16164 -0.05625 D4 -2.83762 -0.00266 0.00714 -0.17393 -0.16473 -3.00236 D5 2.32491 -0.00095 0.01004 -0.16885 -0.15643 2.16847 D6 -0.61811 -0.00212 0.00736 -0.17028 -0.15953 -0.77764 D7 -2.60684 0.00451 -0.00769 0.30586 0.29957 -2.30728 D8 1.72647 0.00164 -0.00881 0.25231 0.24508 1.97155 D9 -0.65282 0.00281 -0.00805 0.24193 0.23601 -0.41681 D10 2.97694 0.00090 0.00557 -0.00779 -0.00218 2.97476 D11 -0.01545 0.00172 -0.00196 0.03492 0.03388 0.01843 D12 0.02754 -0.00019 0.00335 -0.01070 -0.00636 0.02118 D13 -2.96485 0.00063 -0.00417 0.03200 0.02971 -2.93515 D14 -0.49133 0.00258 0.01355 0.07814 0.09122 -0.40011 D15 2.99035 -0.00125 -0.00078 0.00079 -0.00061 2.98974 D16 2.80625 0.00329 0.00558 0.12402 0.13023 2.93648 D17 0.00475 -0.00055 -0.00875 0.04667 0.03840 0.04315 D18 -1.34384 -0.00715 -0.02037 -0.05400 -0.07613 -1.41997 D19 2.06893 -0.00705 -0.00893 -0.02260 -0.03421 2.03473 D20 3.04869 -0.00117 0.00730 -0.11162 -0.10344 2.94525 D21 0.12010 0.00074 0.00941 -0.05424 -0.04407 0.07603 D22 0.20577 -0.00231 0.02053 -0.08162 -0.06184 0.14393 D23 -2.72282 -0.00039 0.02264 -0.02424 -0.00247 -2.72529 Item Value Threshold Converged? Maximum Force 0.012014 0.000450 NO RMS Force 0.003131 0.000300 NO Maximum Displacement 0.388044 0.001800 NO RMS Displacement 0.136157 0.001200 NO Predicted change in Energy=-4.605010D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205077 2.159464 -0.405613 2 1 0 -0.511609 3.009764 -0.485508 3 1 0 -2.235488 2.404382 -0.700643 4 6 0 -0.803557 0.882409 -0.294983 5 1 0 -1.510712 0.051913 -0.445866 6 6 0 0.473906 0.552691 0.246742 7 1 0 0.661803 -0.514522 0.453648 8 6 0 1.311559 1.522380 0.685672 9 1 0 1.268493 2.567145 0.351783 10 1 0 2.235658 1.277233 1.232997 11 6 0 -1.000762 2.933936 1.643399 12 1 0 -1.000410 3.976523 1.282072 13 1 0 -1.987036 2.464770 1.745614 14 6 0 0.107120 2.484649 2.255184 15 1 0 0.115456 1.526338 2.799083 16 1 0 0.964069 3.143249 2.460204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100132 0.000000 3 H 1.099442 1.839708 0.000000 4 C 1.343252 2.155729 2.128705 0.000000 5 H 2.129978 3.122284 2.474737 1.101162 0.000000 6 C 2.413767 2.746750 3.415715 1.426216 2.160831 7 H 3.372503 3.831384 4.271613 2.158506 2.418635 8 C 2.816068 2.628291 3.909135 2.417636 3.377553 9 H 2.618854 2.016365 3.662235 2.747732 3.832311 10 H 3.911781 3.674561 5.000057 3.424535 4.284306 11 C 2.200000 2.185695 2.701760 2.829307 3.595989 12 H 2.488347 2.073135 2.815706 3.478418 4.318419 13 H 2.309210 2.729800 2.459583 2.840515 3.294139 14 C 2.984534 2.858314 3.772421 3.146404 3.978851 15 H 3.523454 3.658182 4.306504 3.291273 3.917658 16 H 3.726383 3.297372 4.557855 3.978310 4.911837 6 7 8 9 10 6 C 0.000000 7 H 1.103204 0.000000 8 C 1.354482 2.150579 0.000000 9 H 2.168047 3.142471 1.097666 0.000000 10 H 2.145094 2.508942 1.101644 1.837341 0.000000 11 C 3.129796 4.008927 2.873423 2.636726 3.658894 12 H 3.868868 4.859910 3.423990 2.828375 4.214346 13 H 3.458164 4.190669 3.590586 3.542840 4.416352 14 C 2.810842 3.542348 2.200000 2.231261 2.652055 15 H 2.755162 3.156687 2.428411 2.898629 2.647628 16 H 3.442479 4.182932 2.428359 2.206810 2.570018 11 12 13 14 15 11 C 0.000000 12 H 1.103424 0.000000 13 H 1.096951 1.863786 0.000000 14 C 1.342960 2.097440 2.155353 0.000000 15 H 2.136090 3.090289 2.531980 1.101933 0.000000 16 H 2.138116 2.437523 3.111269 1.100068 1.857252 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594763 1.375616 0.441358 2 1 0 0.081136 1.072641 1.365849 3 1 0 0.644059 2.465291 0.303695 4 6 0 1.376976 0.552852 -0.276645 5 1 0 2.047345 0.946908 -1.056313 6 6 0 1.203741 -0.861982 -0.228400 7 1 0 1.772634 -1.454338 -0.964968 8 6 0 0.227311 -1.414963 0.530162 9 1 0 -0.232399 -0.918988 1.394770 10 1 0 -0.008140 -2.489336 0.467658 11 6 0 -1.438649 0.814741 -0.183667 12 1 0 -1.876540 1.280033 0.715943 13 1 0 -1.199741 1.499464 -1.006698 14 6 0 -1.583226 -0.511941 -0.333843 15 1 0 -1.336858 -1.013599 -1.283526 16 1 0 -2.176985 -1.114008 0.369800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4933708 3.6653209 2.3676555 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9792161592 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111655436351 A.U. after 14 cycles Convg = 0.4670D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009110984 0.009637990 -0.031323233 2 1 0.001801282 -0.000586255 -0.005378520 3 1 -0.001117185 0.000253974 0.001890337 4 6 0.003055363 -0.013031313 0.005423248 5 1 -0.000413681 -0.000783284 -0.001414802 6 6 -0.001478226 -0.000796918 0.003035819 7 1 0.002123167 0.001581319 -0.000612869 8 6 0.022176985 -0.011144135 -0.012119030 9 1 0.001806040 0.000201023 -0.005944570 10 1 -0.001677910 -0.001111527 -0.000337676 11 6 -0.010310035 0.020870916 0.024709474 12 1 -0.004400259 -0.000318571 -0.001492367 13 1 0.000190120 -0.002351663 -0.000539489 14 6 -0.004364294 -0.002820377 0.025953914 15 1 0.000492431 0.001430934 0.000197940 16 1 0.001227186 -0.001032114 -0.002048176 ------------------------------------------------------------------- Cartesian Forces: Max 0.031323233 RMS 0.009265308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025924204 RMS 0.006947388 Search for a local minimum. Step number 19 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -8.93D-04 DEPred=-4.61D-03 R= 1.94D-01 Trust test= 1.94D-01 RLast= 6.56D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 -1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00442 0.00788 0.01017 0.01252 0.01381 Eigenvalues --- 0.01892 0.02347 0.02574 0.03241 0.03760 Eigenvalues --- 0.04821 0.08259 0.09047 0.10167 0.11333 Eigenvalues --- 0.14167 0.15494 0.15789 0.15880 0.15983 Eigenvalues --- 0.16347 0.17305 0.20212 0.22677 0.30355 Eigenvalues --- 0.31507 0.32230 0.33265 0.33427 0.35630 Eigenvalues --- 0.35877 0.36207 0.37225 0.37949 0.39601 Eigenvalues --- 0.40679 0.42106 0.58245 0.65598 0.77657 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 --- 1000.000001000.00000 RFO step: Lambda=-2.66863986D-03 EMin= 4.42479934D-03 Quartic linear search produced a step of -0.41106. Iteration 1 RMS(Cart)= 0.05403797 RMS(Int)= 0.00159878 Iteration 2 RMS(Cart)= 0.00187206 RMS(Int)= 0.00071841 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00071841 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00071841 Iteration 1 RMS(Cart)= 0.00031233 RMS(Int)= 0.00006718 Iteration 2 RMS(Cart)= 0.00005897 RMS(Int)= 0.00007225 Iteration 3 RMS(Cart)= 0.00001222 RMS(Int)= 0.00007444 Iteration 4 RMS(Cart)= 0.00000253 RMS(Int)= 0.00007493 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.00007504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07895 0.00107 -0.00309 0.01133 0.00824 2.08719 R2 2.07764 0.00060 0.00235 -0.00266 -0.00032 2.07733 R3 2.53838 0.01701 0.01243 0.02651 0.03945 2.57783 R4 4.15740 0.02102 0.00000 0.00000 0.00000 4.15740 R5 4.70229 0.00334 0.01533 -0.02345 -0.00849 4.69381 R6 2.08089 0.00105 -0.00046 0.00641 0.00595 2.08685 R7 2.69516 0.00878 0.00319 -0.02396 -0.02042 2.67474 R8 2.08475 -0.00128 -0.00353 0.00814 0.00461 2.08936 R9 2.55960 0.00453 -0.00616 0.01569 0.00938 2.56898 R10 2.07429 0.00193 0.00306 -0.00401 -0.00095 2.07333 R11 2.08181 -0.00133 0.00222 -0.01126 -0.00904 2.07277 R12 4.15740 0.02592 0.00000 0.00000 0.00000 4.15740 R13 2.08517 0.00584 0.00234 0.00071 0.00292 2.08809 R14 2.07294 0.00078 0.00049 -0.00093 -0.00043 2.07250 R15 2.53783 0.01669 0.01288 0.01606 0.02865 2.56647 R16 2.08235 -0.00114 -0.00081 -0.00696 -0.00777 2.07458 R17 2.07883 -0.00004 0.00021 -0.00032 -0.00011 2.07872 A1 1.98134 0.00059 -0.00526 0.03050 0.02443 2.00577 A2 2.15601 -0.00486 0.00511 -0.03142 -0.02595 2.13006 A3 0.96795 0.01029 0.00994 0.05558 0.06547 1.03343 A4 2.11068 0.00472 0.00053 -0.00787 -0.00784 2.10284 A5 1.66736 0.00255 0.02136 0.01821 0.03797 1.70534 A6 2.23166 -0.01380 -0.03160 -0.02637 -0.05617 2.17548 A7 2.11039 -0.00318 -0.00572 -0.01785 -0.02453 2.08586 A8 2.11626 0.00474 0.00718 0.03165 0.04028 2.15654 A9 2.04081 -0.00153 -0.00164 -0.00968 -0.01201 2.02880 A10 2.03469 -0.00332 -0.00535 0.00568 -0.00002 2.03467 A11 2.10774 0.00987 0.01645 0.00714 0.02459 2.13233 A12 2.12521 -0.00600 -0.00873 -0.01550 -0.02447 2.10074 A13 2.16346 -0.00223 0.00425 -0.02962 -0.02493 2.13853 A14 2.11818 -0.00092 -0.00730 0.00297 -0.00389 2.11428 A15 1.97778 0.00218 -0.00547 0.03409 0.02907 2.00685 A16 2.02074 -0.00469 -0.00086 0.00671 0.00605 2.02679 A17 2.05445 0.01220 -0.00212 0.03370 0.03160 2.08605 A18 2.16059 -0.00604 0.00763 -0.04899 -0.04146 2.11913 A19 1.08389 0.00873 -0.00655 0.01010 0.00368 1.08757 A20 2.12004 0.00078 0.00671 0.00158 0.00734 2.12738 A21 2.12615 0.00038 0.00296 -0.00528 -0.00328 2.12288 A22 2.00730 -0.00074 -0.00478 0.01874 0.01300 2.02030 D1 -2.89761 -0.00052 0.06572 0.00842 0.07448 -2.82313 D2 0.43946 -0.00048 0.06699 -0.01578 0.05113 0.49059 D3 -0.05625 0.00150 0.06644 -0.02312 0.04248 -0.01376 D4 -3.00236 0.00153 0.06772 -0.04732 0.01913 -2.98323 D5 2.16847 -0.00562 0.06430 -0.03634 0.02706 2.19553 D6 -0.77764 -0.00559 0.06558 -0.06054 0.00370 -0.77394 D7 -2.30728 -0.00626 -0.12314 0.07256 -0.04950 -2.35677 D8 1.97155 -0.00299 -0.10074 0.05975 -0.04315 1.92840 D9 -0.41681 -0.00029 -0.09702 0.07532 -0.02336 -0.44016 D10 2.97476 -0.00281 0.00090 0.00475 0.00570 2.98046 D11 0.01843 -0.00531 -0.01393 0.02227 0.00794 0.02638 D12 0.02118 -0.00256 0.00261 -0.01741 -0.01536 0.00582 D13 -2.93515 -0.00506 -0.01221 0.00011 -0.01311 -2.94826 D14 -0.40011 -0.00344 -0.03750 0.00475 -0.03252 -0.43264 D15 2.98974 0.00128 0.00025 -0.03829 -0.03773 2.95201 D16 2.93648 -0.00648 -0.05353 0.02076 -0.03308 2.90340 D17 0.04315 -0.00176 -0.01578 -0.02227 -0.03828 0.00487 D18 -1.41997 -0.00332 0.03129 -0.04072 -0.00866 -1.42863 D19 2.03473 -0.00682 0.01406 -0.00389 0.01159 2.04632 D20 2.94525 0.00168 0.04252 0.00886 0.05107 2.99632 D21 0.07603 -0.00010 0.01812 -0.06159 -0.04392 0.03212 D22 0.14393 -0.00278 0.02542 0.03638 0.06224 0.20618 D23 -2.72529 -0.00456 0.00101 -0.03407 -0.03275 -2.75803 Item Value Threshold Converged? Maximum Force 0.017005 0.000450 NO RMS Force 0.005466 0.000300 NO Maximum Displacement 0.184633 0.001800 NO RMS Displacement 0.054748 0.001200 NO Predicted change in Energy=-2.485054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237826 2.188536 -0.418009 2 1 0 -0.547686 3.034891 -0.583211 3 1 0 -2.283721 2.382807 -0.695076 4 6 0 -0.789990 0.909794 -0.259544 5 1 0 -1.489948 0.067093 -0.398896 6 6 0 0.481132 0.586155 0.272334 7 1 0 0.666408 -0.480462 0.496949 8 6 0 1.351505 1.539450 0.698684 9 1 0 1.330043 2.569308 0.320936 10 1 0 2.251466 1.272824 1.266210 11 6 0 -1.007546 2.941887 1.636117 12 1 0 -1.002965 3.987404 1.278591 13 1 0 -1.993515 2.476880 1.756254 14 6 0 0.091178 2.442892 2.259251 15 1 0 0.084570 1.459694 2.747602 16 1 0 0.980310 3.063169 2.445594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104492 0.000000 3 H 1.099274 1.857834 0.000000 4 C 1.364129 2.163217 2.142589 0.000000 5 H 2.136458 3.119240 2.465833 1.104312 0.000000 6 C 2.449289 2.790472 3.436315 1.415412 2.145958 7 H 3.403939 3.872786 4.280479 2.150858 2.398380 8 C 2.893606 2.736152 3.983553 2.429130 3.383250 9 H 2.699070 2.135442 3.758504 2.754176 3.838175 10 H 3.981241 3.789524 5.064250 3.422013 4.269022 11 C 2.200000 2.268378 2.715816 2.787519 3.555057 12 H 2.483856 2.140296 2.847882 3.447159 4.291848 13 H 2.319834 2.806225 2.470241 2.822707 3.271900 14 C 2.999778 2.972911 3.791016 3.077527 3.900016 15 H 3.507283 3.738356 4.279366 3.179650 3.784032 16 H 3.726303 3.392526 4.580459 3.884426 4.813499 6 7 8 9 10 6 C 0.000000 7 H 1.105644 0.000000 8 C 1.359447 2.142452 0.000000 9 H 2.157756 3.126098 1.097161 0.000000 10 H 2.143219 2.485595 1.096861 1.850253 0.000000 11 C 3.102506 3.976468 2.900127 2.707922 3.680185 12 H 3.844945 4.833177 3.445621 2.893272 4.237973 13 H 3.449746 4.172160 3.631307 3.621425 4.439567 14 C 2.747249 3.461589 2.200000 2.303873 2.649912 15 H 2.654673 3.027901 2.410301 2.944682 2.631517 16 H 3.332843 4.056239 2.347595 2.209159 2.492412 11 12 13 14 15 11 C 0.000000 12 H 1.104967 0.000000 13 H 1.096722 1.868431 0.000000 14 C 1.358118 2.131751 2.144785 0.000000 15 H 2.150584 3.119302 2.517116 1.097820 0.000000 16 H 2.149775 2.479816 3.108466 1.100011 1.861368 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587256 1.424229 0.441083 2 1 0 0.153120 1.147809 1.418335 3 1 0 0.645896 2.505058 0.249321 4 6 0 1.334375 0.549739 -0.292355 5 1 0 1.991773 0.933735 -1.092280 6 6 0 1.177082 -0.855622 -0.232271 7 1 0 1.728729 -1.447787 -0.985581 8 6 0 0.235369 -1.445811 0.550639 9 1 0 -0.175465 -0.962025 1.445586 10 1 0 0.007527 -2.514550 0.455831 11 6 0 -1.437715 0.812810 -0.163613 12 1 0 -1.873635 1.272249 0.741839 13 1 0 -1.230581 1.493171 -0.998480 14 6 0 -1.547818 -0.527495 -0.353208 15 1 0 -1.250748 -1.006292 -1.295392 16 1 0 -2.087909 -1.168475 0.359162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3332849 3.7636384 2.3811513 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8206673165 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.109690451571 A.U. after 12 cycles Convg = 0.7113D-08 -V/T = 1.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007365090 -0.011532729 -0.023607243 2 1 -0.001663831 -0.002265475 -0.000791660 3 1 0.000520320 0.000666736 0.002274075 4 6 -0.010796816 0.005636767 -0.003162023 5 1 -0.000368419 0.000574579 0.000120971 6 6 0.005183567 -0.000351999 0.004666554 7 1 0.000836823 0.001846932 -0.000732778 8 6 0.011177228 -0.010762391 -0.015749966 9 1 0.001414106 0.001218192 -0.003238359 10 1 0.001186728 -0.000626728 -0.000039729 11 6 0.002387951 0.011417666 0.028509619 12 1 -0.002013535 -0.003204789 0.000395554 13 1 -0.001305570 -0.001036680 -0.001277157 14 6 -0.011518287 0.006669166 0.007487730 15 1 -0.001615754 0.001356964 0.003667536 16 1 -0.000789602 0.000393788 0.001476875 ------------------------------------------------------------------- Cartesian Forces: Max 0.028509619 RMS 0.007496712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023742136 RMS 0.004719995 Search for a local minimum. Step number 20 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 DE= -1.96D-03 DEPred=-2.49D-03 R= 7.91D-01 SS= 1.41D+00 RLast= 2.30D-01 DXNew= 5.0454D+00 6.8852D-01 Trust test= 7.91D-01 RLast= 2.30D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 0 -1 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00459 0.00812 0.01048 0.01205 0.01319 Eigenvalues --- 0.01959 0.02267 0.02778 0.03288 0.04082 Eigenvalues --- 0.04857 0.08255 0.09652 0.10281 0.10911 Eigenvalues --- 0.14095 0.15511 0.15831 0.15870 0.15985 Eigenvalues --- 0.16381 0.17427 0.20262 0.22993 0.29888 Eigenvalues --- 0.31031 0.33060 0.33344 0.33483 0.35642 Eigenvalues --- 0.36074 0.36454 0.37230 0.38157 0.39810 Eigenvalues --- 0.40468 0.45828 0.61706 0.64794 0.73610 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 --- 1000.000001000.00000 RFO step: Lambda=-1.61424618D-03 EMin= 4.59229495D-03 Quartic linear search produced a step of -0.15241. Iteration 1 RMS(Cart)= 0.03344261 RMS(Int)= 0.00136351 Iteration 2 RMS(Cart)= 0.00121158 RMS(Int)= 0.00086359 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00086359 Iteration 1 RMS(Cart)= 0.00002062 RMS(Int)= 0.00000469 Iteration 2 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000506 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08719 -0.00266 -0.00126 -0.00263 -0.00389 2.08330 R2 2.07733 -0.00095 0.00005 -0.00481 -0.00476 2.07257 R3 2.57783 -0.00861 -0.00601 -0.00073 -0.00676 2.57107 R4 4.15740 0.02013 0.00000 0.00000 0.00000 4.15740 R5 4.69381 0.00208 0.00129 -0.08095 -0.07961 4.61420 R6 2.08685 -0.00022 -0.00091 -0.00014 -0.00104 2.08580 R7 2.67474 0.00598 0.00311 -0.00075 0.00234 2.67708 R8 2.08936 -0.00179 -0.00070 -0.00356 -0.00426 2.08511 R9 2.56898 -0.00087 -0.00143 0.00744 0.00602 2.57500 R10 2.07333 0.00223 0.00015 0.00279 0.00293 2.07627 R11 2.07277 0.00111 0.00138 -0.00461 -0.00324 2.06953 R12 4.15740 0.02374 0.00000 0.00000 0.00000 4.15740 R13 2.08809 -0.00067 -0.00044 -0.00704 -0.00748 2.08061 R14 2.07250 0.00147 0.00007 0.00014 0.00020 2.07270 R15 2.56647 -0.00170 -0.00437 -0.00476 -0.00911 2.55736 R16 2.07458 0.00043 0.00118 -0.00146 -0.00028 2.07430 R17 2.07872 -0.00017 0.00002 -0.00369 -0.00367 2.07505 A1 2.00577 -0.00022 -0.00372 0.01598 0.01246 2.01823 A2 2.13006 -0.00095 0.00396 0.00421 0.00802 2.13807 A3 1.03343 0.00384 -0.00998 0.03199 0.02195 1.05538 A4 2.10284 0.00153 0.00119 -0.01158 -0.01090 2.09194 A5 1.70534 -0.00213 -0.00579 -0.02290 -0.02919 1.67614 A6 2.17548 -0.00241 0.00856 -0.01350 -0.00534 2.17014 A7 2.08586 0.00132 0.00374 -0.01137 -0.00757 2.07829 A8 2.15654 -0.00475 -0.00614 0.01468 0.00848 2.16502 A9 2.02880 0.00337 0.00183 -0.00366 -0.00179 2.02701 A10 2.03467 0.00076 0.00000 0.00698 0.00699 2.04165 A11 2.13233 -0.00004 -0.00375 0.00689 0.00308 2.13540 A12 2.10074 -0.00042 0.00373 -0.01190 -0.00818 2.09256 A13 2.13853 -0.00075 0.00380 -0.02272 -0.01896 2.11956 A14 2.11428 -0.00027 0.00059 0.01199 0.01254 2.12683 A15 2.00685 0.00038 -0.00443 0.01445 0.00998 2.01683 A16 2.02679 -0.00140 -0.00092 0.02195 0.02000 2.04679 A17 2.08605 0.00175 -0.00482 0.01403 0.00816 2.09421 A18 2.11913 0.00010 0.00632 -0.01097 -0.00577 2.11335 A19 1.08757 0.00874 -0.00056 0.03465 0.03415 1.12171 A20 2.12738 -0.00080 -0.00112 -0.01453 -0.01923 2.10815 A21 2.12288 0.00000 0.00050 -0.00665 -0.00973 2.11314 A22 2.02030 0.00005 -0.00198 -0.00070 -0.00647 2.01383 D1 -2.82313 -0.00090 -0.01135 -0.00319 -0.01456 -2.83769 D2 0.49059 -0.00080 -0.00779 -0.00028 -0.00808 0.48250 D3 -0.01376 0.00042 -0.00647 0.03088 0.02439 0.01063 D4 -2.98323 0.00051 -0.00292 0.03380 0.03087 -2.95236 D5 2.19553 -0.00431 -0.00412 -0.04082 -0.04481 2.15072 D6 -0.77394 -0.00421 -0.00056 -0.03791 -0.03833 -0.81227 D7 -2.35677 -0.00200 0.00754 0.00946 0.01669 -2.34008 D8 1.92840 -0.00254 0.00658 -0.01891 -0.01183 1.91658 D9 -0.44016 -0.00028 0.00356 0.03664 0.04013 -0.40003 D10 2.98046 -0.00140 -0.00087 0.00022 -0.00064 2.97982 D11 0.02638 -0.00316 -0.00121 -0.01030 -0.01152 0.01485 D12 0.00582 -0.00116 0.00234 0.00382 0.00623 0.01205 D13 -2.94826 -0.00292 0.00200 -0.00669 -0.00465 -2.95291 D14 -0.43264 -0.00164 0.00496 0.01330 0.01823 -0.41441 D15 2.95201 0.00163 0.00575 -0.00762 -0.00191 2.95010 D16 2.90340 -0.00359 0.00504 0.00033 0.00541 2.90881 D17 0.00487 -0.00032 0.00583 -0.02060 -0.01473 -0.00986 D18 -1.42863 -0.00060 0.00132 0.02867 0.03044 -1.39819 D19 2.04632 -0.00200 -0.00177 -0.04775 -0.05009 1.99623 D20 2.99632 -0.00309 -0.00778 -0.02082 -0.02819 2.96814 D21 0.03212 0.00212 0.00669 0.13156 0.13763 0.16975 D22 0.20618 -0.00430 -0.00949 -0.10814 -0.11700 0.08917 D23 -2.75803 0.00092 0.00499 0.04424 0.04882 -2.70922 Item Value Threshold Converged? Maximum Force 0.008604 0.000450 NO RMS Force 0.002359 0.000300 NO Maximum Displacement 0.116546 0.001800 NO RMS Displacement 0.033286 0.001200 NO Predicted change in Energy=-8.890519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224320 2.206820 -0.424630 2 1 0 -0.533096 3.049284 -0.591451 3 1 0 -2.275091 2.398741 -0.673462 4 6 0 -0.791078 0.928356 -0.254555 5 1 0 -1.507284 0.098029 -0.380608 6 6 0 0.475616 0.584464 0.278475 7 1 0 0.648035 -0.479988 0.512325 8 6 0 1.373948 1.523840 0.687540 9 1 0 1.350362 2.549265 0.293688 10 1 0 2.270602 1.256932 1.256856 11 6 0 -1.017893 2.928022 1.643523 12 1 0 -1.035610 3.961118 1.263228 13 1 0 -1.981547 2.415207 1.750401 14 6 0 0.101057 2.441927 2.229249 15 1 0 0.086672 1.478755 2.755534 16 1 0 0.943039 3.101553 2.477675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102436 0.000000 3 H 1.096755 1.861311 0.000000 4 C 1.360549 2.162958 2.130684 0.000000 5 H 2.128147 3.115029 2.443066 1.103759 0.000000 6 C 2.452790 2.801715 3.429895 1.416650 2.145438 7 H 3.406249 3.881900 4.270578 2.154665 2.403504 8 C 2.907641 2.756740 3.991649 2.435052 3.387532 9 H 2.694853 2.140305 3.755256 2.741109 3.824837 10 H 3.993014 3.806506 5.068845 3.430191 4.277472 11 C 2.200000 2.290162 2.688700 2.766371 3.513612 12 H 2.441728 2.126922 2.779947 3.400163 4.224705 13 H 2.312483 2.825656 2.441629 2.765464 3.183620 14 C 2.975730 2.954214 3.751490 3.042381 3.859012 15 H 3.515995 3.748731 4.264073 3.183398 3.779218 16 H 3.731134 3.406059 4.558505 3.898080 4.816121 6 7 8 9 10 6 C 0.000000 7 H 1.103391 0.000000 8 C 1.362630 2.138451 0.000000 9 H 2.150780 3.117280 1.098714 0.000000 10 H 2.152073 2.490771 1.095149 1.855980 0.000000 11 C 3.096157 3.958466 2.933689 2.752116 3.708942 12 H 3.828229 4.808527 3.475300 2.937039 4.271265 13 H 3.399388 4.102400 3.630916 3.638901 4.434632 14 C 2.719556 3.432870 2.200000 2.306227 2.656442 15 H 2.662115 3.030476 2.436332 2.967085 2.657968 16 H 3.375012 4.095981 2.424757 2.289265 2.579816 11 12 13 14 15 11 C 0.000000 12 H 1.101011 0.000000 13 H 1.096828 1.876693 0.000000 14 C 1.353297 2.129120 2.137112 0.000000 15 H 2.134715 3.106223 2.482894 1.097672 0.000000 16 H 2.138031 2.475638 3.090825 1.098069 1.855814 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475283 1.459395 0.460454 2 1 0 0.071061 1.148620 1.437894 3 1 0 0.435129 2.535154 0.250688 4 6 0 1.270748 0.651774 -0.291928 5 1 0 1.875163 1.097164 -1.100999 6 6 0 1.229178 -0.763667 -0.250754 7 1 0 1.809606 -1.304011 -1.017959 8 6 0 0.361021 -1.444656 0.548820 9 1 0 -0.065133 -0.987298 1.452361 10 1 0 0.209711 -2.524764 0.449704 11 6 0 -1.492612 0.710307 -0.176928 12 1 0 -1.933324 1.159596 0.726476 13 1 0 -1.295188 1.377386 -1.024902 14 6 0 -1.486162 -0.634354 -0.329432 15 1 0 -1.201332 -1.089890 -1.286638 16 1 0 -2.050437 -1.284751 0.351988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3014494 3.8012475 2.3934967 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9059756839 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.109231687152 A.U. after 14 cycles Convg = 0.2913D-08 -V/T = 1.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006261882 -0.009504995 -0.021756660 2 1 -0.001142918 -0.001593236 -0.001271903 3 1 -0.000886962 0.002042538 0.000078031 4 6 -0.006961036 0.000816799 -0.002103390 5 1 -0.000411761 -0.000428888 0.000021244 6 6 0.008348220 0.002503260 0.003979532 7 1 0.000130691 0.000317197 -0.000610508 8 6 0.003494861 -0.009144035 -0.015553973 9 1 0.002554512 0.000898698 -0.001892438 10 1 0.001219958 -0.000995555 -0.000025291 11 6 -0.000586873 0.008742487 0.018930516 12 1 -0.003210936 -0.000244358 0.001962368 13 1 -0.002131758 0.000668535 -0.000472133 14 6 -0.010685710 0.007851262 0.020464705 15 1 0.000749719 -0.000930308 0.001341523 16 1 0.003258110 -0.000999403 -0.003091622 ------------------------------------------------------------------- Cartesian Forces: Max 0.021756660 RMS 0.006745796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022142078 RMS 0.004617579 Search for a local minimum. Step number 21 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 21 DE= -4.59D-04 DEPred=-8.89D-04 R= 5.16D-01 SS= 1.41D+00 RLast= 2.42D-01 DXNew= 5.0454D+00 7.2717D-01 Trust test= 5.16D-01 RLast= 2.42D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 0 -1 0 0 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00534 0.00830 0.01013 0.01253 0.01516 Eigenvalues --- 0.02008 0.02415 0.02620 0.03991 0.04295 Eigenvalues --- 0.05199 0.08087 0.09664 0.10107 0.11586 Eigenvalues --- 0.14662 0.15540 0.15755 0.15855 0.16012 Eigenvalues --- 0.16263 0.17746 0.20902 0.22268 0.26912 Eigenvalues --- 0.30643 0.33142 0.33404 0.33488 0.35649 Eigenvalues --- 0.35779 0.36630 0.36934 0.37570 0.38604 Eigenvalues --- 0.40445 0.45085 0.54571 0.64506 0.75941 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 --- 1000.000001000.00000 RFO step: Lambda=-1.96365702D-03 EMin= 5.33805727D-03 Quartic linear search produced a step of -0.32055. Iteration 1 RMS(Cart)= 0.06087738 RMS(Int)= 0.00243802 Iteration 2 RMS(Cart)= 0.00312147 RMS(Int)= 0.00063575 Iteration 3 RMS(Cart)= 0.00001108 RMS(Int)= 0.00063574 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00063574 Iteration 1 RMS(Cart)= 0.00021205 RMS(Int)= 0.00004833 Iteration 2 RMS(Cart)= 0.00004232 RMS(Int)= 0.00005212 Iteration 3 RMS(Cart)= 0.00000917 RMS(Int)= 0.00005384 Iteration 4 RMS(Cart)= 0.00000199 RMS(Int)= 0.00005425 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00005433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08330 -0.00174 0.00125 -0.00596 -0.00471 2.07859 R2 2.07257 0.00119 0.00153 -0.00279 -0.00126 2.07130 R3 2.57107 -0.00350 0.00217 -0.00280 -0.00095 2.57012 R4 4.15740 0.02214 0.00000 0.00000 0.00000 4.15740 R5 4.61420 0.00231 0.02552 -0.05990 -0.03414 4.58006 R6 2.08580 0.00059 0.00033 0.00143 0.00176 2.08756 R7 2.67708 0.00321 -0.00075 0.00682 0.00584 2.68292 R8 2.08511 -0.00041 0.00137 -0.00711 -0.00574 2.07936 R9 2.57500 -0.00448 -0.00193 -0.01039 -0.01225 2.56275 R10 2.07627 0.00146 -0.00094 0.00747 0.00653 2.08280 R11 2.06953 0.00123 0.00104 -0.00277 -0.00173 2.06780 R12 4.15740 0.02007 0.00000 0.00000 0.00000 4.15740 R13 2.08061 0.00108 0.00240 -0.00377 -0.00119 2.07942 R14 2.07270 0.00151 -0.00006 0.00454 0.00447 2.07718 R15 2.55736 0.00697 0.00292 0.02385 0.02699 2.58435 R16 2.07430 0.00145 0.00009 0.00262 0.00271 2.07701 R17 2.07505 0.00120 0.00118 -0.00105 0.00012 2.07517 A1 2.01823 -0.00091 -0.00399 0.02367 0.02002 2.03825 A2 2.13807 -0.00158 -0.00257 0.00236 0.00013 2.13820 A3 1.05538 0.00304 -0.00704 0.06579 0.05908 1.11446 A4 2.09194 0.00240 0.00349 -0.00916 -0.00742 2.08452 A5 1.67614 -0.00230 0.00936 -0.06592 -0.05722 1.61893 A6 2.17014 -0.00106 0.00171 -0.02533 -0.02617 2.14397 A7 2.07829 0.00313 0.00243 -0.00416 -0.00118 2.07711 A8 2.16502 -0.00694 -0.00272 -0.00564 -0.00935 2.15567 A9 2.02701 0.00377 0.00057 0.00900 0.00995 2.03696 A10 2.04165 0.00077 -0.00224 0.01220 0.00994 2.05159 A11 2.13540 -0.00196 -0.00099 0.00381 0.00196 2.13736 A12 2.09256 0.00133 0.00262 -0.00819 -0.00567 2.08689 A13 2.11956 0.00184 0.00608 -0.02377 -0.01860 2.10096 A14 2.12683 -0.00184 -0.00402 0.00056 -0.00437 2.12246 A15 2.01683 -0.00054 -0.00320 0.00972 0.00558 2.02240 A16 2.04679 -0.00328 -0.00641 -0.00669 -0.01315 2.03364 A17 2.09421 0.00196 -0.00262 0.02299 0.02057 2.11478 A18 2.11335 0.00105 0.00185 -0.02042 -0.01839 2.09496 A19 1.12171 0.00964 -0.01095 0.02573 0.01466 1.13637 A20 2.10815 0.00078 0.00616 -0.00508 0.00130 2.10944 A21 2.11314 0.00153 0.00312 0.00863 0.01195 2.12510 A22 2.01383 -0.00119 0.00207 0.00574 0.00802 2.02186 D1 -2.83769 -0.00018 0.00467 -0.03065 -0.02627 -2.86396 D2 0.48250 -0.00033 0.00259 -0.02605 -0.02340 0.45910 D3 0.01063 -0.00066 -0.00782 0.04235 0.03474 0.04537 D4 -2.95236 -0.00081 -0.00989 0.04696 0.03761 -2.91476 D5 2.15072 -0.00280 0.01436 -0.10547 -0.09012 2.06060 D6 -0.81227 -0.00294 0.01229 -0.10086 -0.08725 -0.89952 D7 -2.34008 -0.00177 -0.00535 0.11120 0.10573 -2.23435 D8 1.91658 -0.00156 0.00379 0.05607 0.06205 1.97862 D9 -0.40003 -0.00183 -0.01286 0.15663 0.14335 -0.25668 D10 2.97982 -0.00090 0.00021 0.00915 0.00946 2.98928 D11 0.01485 -0.00190 0.00369 -0.04051 -0.03658 -0.02172 D12 0.01205 -0.00102 -0.00200 0.01482 0.01325 0.02530 D13 -2.95291 -0.00203 0.00149 -0.03485 -0.03279 -2.98570 D14 -0.41441 -0.00189 -0.00584 0.01819 0.01220 -0.40220 D15 2.95010 0.00110 0.00061 0.09129 0.09153 3.04163 D16 2.90881 -0.00286 -0.00173 -0.03492 -0.03628 2.87253 D17 -0.00986 0.00013 0.00472 0.03819 0.04305 0.03319 D18 -1.39819 -0.00271 -0.00976 -0.02132 -0.03176 -1.42995 D19 1.99623 -0.00168 0.01606 -0.00047 0.01480 2.01103 D20 2.96814 -0.00115 0.00904 -0.07957 -0.07024 2.89790 D21 0.16975 -0.00479 -0.04412 -0.11276 -0.15654 0.01321 D22 0.08917 0.00055 0.03751 -0.06026 -0.02310 0.06607 D23 -2.70922 -0.00310 -0.01565 -0.09345 -0.10940 -2.81862 Item Value Threshold Converged? Maximum Force 0.006887 0.000450 NO RMS Force 0.002351 0.000300 NO Maximum Displacement 0.202859 0.001800 NO RMS Displacement 0.060900 0.001200 NO Predicted change in Energy=-1.238807D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191616 2.238066 -0.455547 2 1 0 -0.475653 3.061259 -0.595625 3 1 0 -2.239099 2.447331 -0.701297 4 6 0 -0.796783 0.952589 -0.252117 5 1 0 -1.532941 0.139178 -0.381636 6 6 0 0.451432 0.597833 0.323876 7 1 0 0.611779 -0.460472 0.578928 8 6 0 1.369363 1.523071 0.698672 9 1 0 1.364191 2.528241 0.246588 10 1 0 2.286363 1.240784 1.224758 11 6 0 -1.042655 2.882504 1.642669 12 1 0 -1.142958 3.919704 1.289122 13 1 0 -1.974535 2.311160 1.758415 14 6 0 0.105975 2.447744 2.244256 15 1 0 0.128779 1.497074 2.795378 16 1 0 0.961772 3.116258 2.407346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099942 0.000000 3 H 1.096086 1.870245 0.000000 4 C 1.360048 2.160465 2.125158 0.000000 5 H 2.127745 3.114836 2.434833 1.104691 0.000000 6 C 2.448974 2.788088 3.422072 1.419739 2.155423 7 H 3.406535 3.868419 4.268700 2.161347 2.425302 8 C 2.898630 2.728610 3.979343 2.433441 3.391990 9 H 2.666336 2.092476 3.726759 2.720514 3.807317 10 H 3.989278 3.775799 5.064114 3.430744 4.287321 11 C 2.200000 2.315903 2.667402 2.715739 3.444420 12 H 2.423663 2.175890 2.707615 3.361403 4.151614 13 H 2.349454 2.889776 2.477644 2.697231 3.080963 14 C 3.002772 2.963041 3.765057 3.046693 3.861454 15 H 3.586227 3.782977 4.328576 3.231154 3.833877 16 H 3.688422 3.329722 4.511840 3.853145 4.781738 6 7 8 9 10 6 C 0.000000 7 H 1.100351 0.000000 8 C 1.356147 2.126667 0.000000 9 H 2.136721 3.099836 1.102168 0.000000 10 H 2.142883 2.472974 1.094231 1.861387 0.000000 11 C 3.031704 3.878683 2.925238 2.804898 3.735272 12 H 3.809017 4.771732 3.521966 3.051040 4.352126 13 H 3.298288 3.970158 3.595246 3.671490 4.425579 14 C 2.688748 3.389229 2.200000 2.362258 2.692624 15 H 2.649729 2.996319 2.436371 3.014279 2.680989 16 H 3.308135 4.032197 2.371486 2.275209 2.582723 11 12 13 14 15 11 C 0.000000 12 H 1.100383 0.000000 13 H 1.099196 1.870608 0.000000 14 C 1.367579 2.153783 2.140845 0.000000 15 H 2.149514 3.123342 2.482329 1.099104 0.000000 16 H 2.158031 2.515122 3.113068 1.098135 1.861775 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730608 1.350962 0.493365 2 1 0 0.286799 1.083773 1.463682 3 1 0 0.855142 2.419782 0.284749 4 6 0 1.345750 0.437997 -0.305274 5 1 0 1.995497 0.794371 -1.124523 6 6 0 1.041342 -0.948634 -0.289435 7 1 0 1.489084 -1.576932 -1.073999 8 6 0 0.119616 -1.481971 0.550271 9 1 0 -0.150307 -0.962438 1.484081 10 1 0 -0.171060 -2.535078 0.488524 11 6 0 -1.318799 0.952150 -0.200089 12 1 0 -1.679995 1.543714 0.654563 13 1 0 -0.999415 1.516503 -1.087631 14 6 0 -1.587659 -0.385055 -0.299430 15 1 0 -1.430045 -0.923133 -1.244766 16 1 0 -2.180852 -0.913253 0.458877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2611922 3.8536783 2.4253568 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0383117539 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.108732834345 A.U. after 14 cycles Convg = 0.5801D-08 -V/T = 1.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004609528 -0.010176747 -0.016378188 2 1 -0.001359253 0.000013499 -0.001946886 3 1 -0.000589786 0.003074114 -0.002022139 4 6 -0.004876404 -0.001442899 -0.000476853 5 1 0.000848680 -0.000167974 0.000362885 6 6 0.002289846 -0.003529998 -0.003853033 7 1 -0.001321123 -0.001942278 0.000388074 8 6 0.009300969 -0.003917868 -0.019050029 9 1 0.002631499 0.000475943 0.002017217 10 1 0.000712845 0.000375876 0.002868656 11 6 0.010229418 0.003166874 0.030649352 12 1 -0.000334888 -0.001475287 0.000743612 13 1 -0.000792565 0.001345468 -0.000240394 14 6 -0.021485745 0.012757117 0.006119103 15 1 0.000214428 0.000934986 0.000507222 16 1 -0.000077448 0.000509176 0.000311399 ------------------------------------------------------------------- Cartesian Forces: Max 0.030649352 RMS 0.007479677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021434600 RMS 0.004643644 Search for a local minimum. Step number 22 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 21 22 DE= -4.99D-04 DEPred=-1.24D-03 R= 4.03D-01 Trust test= 4.03D-01 RLast= 3.53D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 1 1 1 1 1 1 1 1 1 0 -1 0 0 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00578 0.00868 0.01033 0.01411 0.01533 Eigenvalues --- 0.02096 0.02225 0.02943 0.04076 0.04371 Eigenvalues --- 0.05161 0.07816 0.09712 0.10847 0.12706 Eigenvalues --- 0.15282 0.15542 0.15625 0.15934 0.16064 Eigenvalues --- 0.16273 0.17532 0.21112 0.22403 0.25511 Eigenvalues --- 0.31762 0.33027 0.33315 0.33478 0.35571 Eigenvalues --- 0.36533 0.36665 0.37364 0.38182 0.39039 Eigenvalues --- 0.40460 0.45331 0.53985 0.68082 0.77339 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 --- 1000.000001000.00000 RFO step: Lambda=-1.04395823D-03 EMin= 5.77689272D-03 Quartic linear search produced a step of -0.35698. Iteration 1 RMS(Cart)= 0.03434365 RMS(Int)= 0.00080939 Iteration 2 RMS(Cart)= 0.00092760 RMS(Int)= 0.00029197 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00029197 Iteration 1 RMS(Cart)= 0.00005612 RMS(Int)= 0.00001252 Iteration 2 RMS(Cart)= 0.00001095 RMS(Int)= 0.00001350 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00001395 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00001406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07859 -0.00063 0.00168 -0.00680 -0.00511 2.07347 R2 2.07130 0.00160 0.00045 0.00063 0.00108 2.07239 R3 2.57012 -0.00011 0.00034 0.00528 0.00571 2.57583 R4 4.15740 0.02058 0.00000 0.00000 0.00000 4.15740 R5 4.58006 0.00395 0.01219 -0.05792 -0.04578 4.53428 R6 2.08756 -0.00048 -0.00063 0.00038 -0.00025 2.08731 R7 2.68292 -0.00001 -0.00208 0.00800 0.00598 2.68890 R8 2.07936 0.00177 0.00205 -0.00235 -0.00030 2.07907 R9 2.56275 0.00453 0.00437 -0.00526 -0.00091 2.56184 R10 2.08280 -0.00041 -0.00233 0.00424 0.00191 2.08470 R11 2.06780 0.00188 0.00062 0.00274 0.00336 2.07115 R12 4.15740 0.02143 0.00000 0.00000 0.00000 4.15740 R13 2.07942 -0.00270 0.00042 -0.00772 -0.00735 2.07207 R14 2.07718 -0.00005 -0.00160 0.00397 0.00238 2.07955 R15 2.58435 -0.01282 -0.00963 -0.00077 -0.01047 2.57388 R16 2.07701 -0.00055 -0.00097 0.00216 0.00120 2.07820 R17 2.07517 0.00030 -0.00004 0.00088 0.00084 2.07601 A1 2.03825 -0.00232 -0.00715 -0.01485 -0.02268 2.01557 A2 2.13820 0.00096 -0.00005 0.00784 0.00679 2.14499 A3 1.11446 -0.00063 -0.02109 0.05291 0.03128 1.14574 A4 2.08452 0.00082 0.00265 -0.00235 0.00056 2.08508 A5 1.61893 -0.00202 0.02043 -0.02807 -0.00721 1.61172 A6 2.14397 0.00391 0.00934 0.01537 0.02548 2.16944 A7 2.07711 0.00244 0.00042 0.00351 0.00377 2.08087 A8 2.15567 -0.00299 0.00334 -0.00789 -0.00426 2.15141 A9 2.03696 0.00054 -0.00355 0.00488 0.00121 2.03817 A10 2.05159 -0.00046 -0.00355 0.00368 -0.00009 2.05150 A11 2.13736 -0.00244 -0.00070 -0.00718 -0.00785 2.12952 A12 2.08689 0.00262 0.00202 0.00078 0.00261 2.08950 A13 2.10096 0.00446 0.00664 0.00380 0.01061 2.11157 A14 2.12246 -0.00113 0.00156 -0.00024 0.00149 2.12395 A15 2.02240 -0.00257 -0.00199 -0.00243 -0.00424 2.01816 A16 2.03364 -0.00002 0.00470 -0.00460 -0.00037 2.03327 A17 2.11478 -0.00351 -0.00734 0.00939 0.00156 2.11633 A18 2.09496 0.00364 0.00657 0.00715 0.01326 2.10822 A19 1.13637 0.00826 -0.00523 0.02497 0.01983 1.15620 A20 2.10944 0.00075 -0.00046 -0.00034 -0.00065 2.10879 A21 2.12510 -0.00079 -0.00427 0.00120 -0.00291 2.12218 A22 2.02186 -0.00019 -0.00286 -0.00269 -0.00539 2.01647 D1 -2.86396 0.00191 0.00938 0.02714 0.03666 -2.82730 D2 0.45910 0.00187 0.00835 0.02319 0.03160 0.49070 D3 0.04537 -0.00119 -0.01240 -0.02301 -0.03539 0.00998 D4 -2.91476 -0.00122 -0.01342 -0.02695 -0.04045 -2.95520 D5 2.06060 0.00022 0.03217 -0.05342 -0.02167 2.03893 D6 -0.89952 0.00018 0.03115 -0.05736 -0.02673 -0.92625 D7 -2.23435 0.00090 -0.03774 0.04272 0.00486 -2.22949 D8 1.97862 0.00233 -0.02215 0.05587 0.03288 2.01150 D9 -0.25668 0.00076 -0.05117 0.07432 0.02366 -0.23302 D10 2.98928 -0.00025 -0.00338 -0.00689 -0.01028 2.97899 D11 -0.02172 0.00199 0.01306 0.01708 0.03005 0.00833 D12 0.02530 -0.00048 -0.00473 -0.01066 -0.01549 0.00981 D13 -2.98570 0.00176 0.01170 0.01331 0.02485 -2.96085 D14 -0.40220 -0.00096 -0.00436 -0.06512 -0.06942 -0.47163 D15 3.04163 -0.00353 -0.03268 -0.06919 -0.10178 2.93986 D16 2.87253 0.00155 0.01295 -0.04087 -0.02801 2.84452 D17 0.03319 -0.00101 -0.01537 -0.04495 -0.06037 -0.02718 D18 -1.42995 -0.00221 0.01134 0.00712 0.01849 -1.41146 D19 2.01103 -0.00330 -0.00528 -0.03770 -0.04261 1.96842 D20 2.89790 -0.00049 0.02507 -0.03136 -0.00627 2.89163 D21 0.01321 0.00059 0.05588 -0.02235 0.03358 0.04679 D22 0.06607 -0.00094 0.00825 -0.07577 -0.06758 -0.00151 D23 -2.81862 0.00014 0.03905 -0.06677 -0.02773 -2.84635 Item Value Threshold Converged? Maximum Force 0.012878 0.000450 NO RMS Force 0.002484 0.000300 NO Maximum Displacement 0.122162 0.001800 NO RMS Displacement 0.034432 0.001200 NO Predicted change in Energy=-7.687339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188127 2.244642 -0.434842 2 1 0 -0.476717 3.063545 -0.599824 3 1 0 -2.229592 2.463916 -0.699285 4 6 0 -0.799167 0.950064 -0.259512 5 1 0 -1.539022 0.141406 -0.396392 6 6 0 0.458822 0.581138 0.293670 7 1 0 0.615347 -0.479955 0.538636 8 6 0 1.364736 1.505004 0.698170 9 1 0 1.391230 2.510628 0.245379 10 1 0 2.245014 1.227902 1.289404 11 6 0 -1.052668 2.882185 1.666394 12 1 0 -1.174142 3.906872 1.295507 13 1 0 -1.971791 2.286571 1.773412 14 6 0 0.115726 2.468945 2.231399 15 1 0 0.163373 1.532911 2.806719 16 1 0 0.960392 3.156550 2.374953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097235 0.000000 3 H 1.096659 1.855268 0.000000 4 C 1.363071 2.164853 2.128677 0.000000 5 H 2.132653 3.115890 2.441861 1.104559 0.000000 6 C 2.451615 2.799269 3.429050 1.422904 2.158920 7 H 3.409341 3.878800 4.276975 2.163989 2.429336 8 C 2.889271 2.739486 3.973863 2.430554 3.389584 9 H 2.680771 2.123513 3.742316 2.736442 3.822494 10 H 3.974070 3.787688 5.050219 3.426861 4.282676 11 C 2.200000 2.345283 2.675170 2.739794 3.464607 12 H 2.399439 2.188580 2.678673 3.361756 4.144200 13 H 2.343559 2.910529 2.492417 2.700755 3.081732 14 C 2.976438 2.953025 3.753592 3.057559 3.880840 15 H 3.583410 3.789075 4.345701 3.266186 3.885146 16 H 3.652760 3.305031 4.484048 3.860705 4.797763 6 7 8 9 10 6 C 0.000000 7 H 1.100195 0.000000 8 C 1.355665 2.127698 0.000000 9 H 2.143513 3.103479 1.103178 0.000000 10 H 2.144824 2.477144 1.096007 1.861269 0.000000 11 C 3.076328 3.918942 2.945833 2.851312 3.708569 12 H 3.838066 4.797852 3.545657 3.103772 4.343679 13 H 3.317532 3.983921 3.591574 3.700676 4.374527 14 C 2.726962 3.436725 2.200000 2.360704 2.638448 15 H 2.703438 3.065960 2.426939 3.004002 2.593936 16 H 3.349038 4.088434 2.388033 2.266699 2.558975 11 12 13 14 15 11 C 0.000000 12 H 1.096492 0.000000 13 H 1.100453 1.868158 0.000000 14 C 1.362036 2.146459 2.144934 0.000000 15 H 2.144677 3.115830 2.488906 1.099738 0.000000 16 H 2.151684 2.506876 3.117117 1.098577 1.859534 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.499343 1.434966 0.493490 2 1 0 0.118024 1.113669 1.470879 3 1 0 0.471578 2.515497 0.308169 4 6 0 1.272288 0.638580 -0.297893 5 1 0 1.866307 1.097358 -1.108271 6 6 0 1.204455 -0.782572 -0.278363 7 1 0 1.752137 -1.328828 -1.060716 8 6 0 0.347935 -1.450061 0.533215 9 1 0 0.003277 -1.006709 1.482768 10 1 0 0.163373 -2.524136 0.416886 11 6 0 -1.464292 0.746569 -0.220827 12 1 0 -1.892452 1.296538 0.625642 13 1 0 -1.205910 1.339323 -1.111264 14 6 0 -1.517240 -0.613166 -0.279638 15 1 0 -1.304274 -1.145340 -1.218180 16 1 0 -2.026991 -1.203270 0.494184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2864484 3.8093639 2.4043324 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8917026794 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.108039972462 A.U. after 14 cycles Convg = 0.6024D-08 -V/T = 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003444334 -0.014591650 -0.020886595 2 1 0.001001822 0.000808070 0.000392621 3 1 -0.001305156 0.002273829 0.000002200 4 6 -0.001687550 0.001570482 -0.001207819 5 1 0.000922720 0.000234549 0.000610066 6 6 -0.003539426 -0.001096778 -0.001346009 7 1 -0.001240065 -0.001871884 0.000173848 8 6 0.011417715 -0.002375199 -0.015829230 9 1 0.001248286 -0.000556827 0.002152870 10 1 0.001296558 -0.000379279 -0.000153627 11 6 0.006439797 0.000677010 0.022315049 12 1 -0.001132529 0.001671004 0.000851169 13 1 -0.000080711 0.002000243 0.001368404 14 6 -0.017489499 0.010873166 0.012175524 15 1 0.000495254 0.000461353 -0.000369076 16 1 0.000208450 0.000301912 -0.000249394 ------------------------------------------------------------------- Cartesian Forces: Max 0.022315049 RMS 0.006796161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020179277 RMS 0.004105594 Search for a local minimum. Step number 23 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 21 22 23 DE= -6.93D-04 DEPred=-7.69D-04 R= 9.01D-01 SS= 1.41D+00 RLast= 2.09D-01 DXNew= 5.0454D+00 6.2696D-01 Trust test= 9.01D-01 RLast= 2.09D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 0 1 1 1 1 1 1 1 1 1 0 -1 0 0 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00529 0.00795 0.01232 0.01519 0.01801 Eigenvalues --- 0.02127 0.02555 0.03400 0.04122 0.04454 Eigenvalues --- 0.05177 0.07527 0.09700 0.10959 0.11883 Eigenvalues --- 0.14957 0.15225 0.15618 0.15904 0.15963 Eigenvalues --- 0.16349 0.16969 0.21255 0.22446 0.25015 Eigenvalues --- 0.31798 0.33072 0.33333 0.33852 0.35539 Eigenvalues --- 0.36482 0.36853 0.37430 0.38465 0.39011 Eigenvalues --- 0.40523 0.47407 0.53624 0.73082 0.77185 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 --- 1000.000001000.00000 RFO step: Lambda=-6.99273321D-04 EMin= 5.28666165D-03 Quartic linear search produced a step of -0.06688. Iteration 1 RMS(Cart)= 0.03600476 RMS(Int)= 0.00073044 Iteration 2 RMS(Cart)= 0.00112802 RMS(Int)= 0.00018293 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00018293 Iteration 1 RMS(Cart)= 0.00008912 RMS(Int)= 0.00002065 Iteration 2 RMS(Cart)= 0.00001821 RMS(Int)= 0.00002231 Iteration 3 RMS(Cart)= 0.00000404 RMS(Int)= 0.00002308 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00002326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07347 0.00119 0.00034 -0.00038 -0.00004 2.07343 R2 2.07239 0.00169 -0.00007 0.00391 0.00383 2.07622 R3 2.57583 -0.00521 -0.00038 -0.00196 -0.00248 2.57335 R4 4.15740 0.01943 0.00000 0.00000 0.00000 4.15740 R5 4.53428 0.00354 0.00306 -0.02055 -0.01739 4.51689 R6 2.08731 -0.00087 0.00002 -0.00224 -0.00222 2.08509 R7 2.68890 -0.00304 -0.00040 -0.00052 -0.00102 2.68788 R8 2.07907 0.00167 0.00002 0.00003 0.00005 2.07912 R9 2.56184 0.00551 0.00006 0.00481 0.00491 2.56674 R10 2.08470 -0.00136 -0.00013 -0.00068 -0.00081 2.08390 R11 2.07115 0.00105 -0.00022 0.00174 0.00152 2.07267 R12 4.15740 0.02018 0.00000 0.00000 0.00000 4.15740 R13 2.07207 0.00102 0.00049 -0.00077 -0.00018 2.07189 R14 2.07955 -0.00088 -0.00016 -0.00011 -0.00027 2.07928 R15 2.57388 -0.00646 0.00070 -0.00798 -0.00718 2.56670 R16 2.07820 -0.00056 -0.00008 -0.00141 -0.00149 2.07672 R17 2.07601 0.00032 -0.00006 -0.00002 -0.00008 2.07593 A1 2.01557 -0.00076 0.00152 -0.00470 -0.00303 2.01254 A2 2.14499 -0.00056 -0.00045 -0.00110 -0.00158 2.14341 A3 1.14574 -0.00025 -0.00209 0.02823 0.02610 1.17184 A4 2.08508 0.00142 -0.00004 0.00859 0.00849 2.09357 A5 1.61172 -0.00219 0.00048 -0.04339 -0.04256 1.56916 A6 2.16944 0.00153 -0.00170 0.00735 0.00499 2.17443 A7 2.08087 0.00230 -0.00025 0.01013 0.01009 2.09097 A8 2.15141 -0.00334 0.00028 -0.01681 -0.01699 2.13442 A9 2.03817 0.00102 -0.00008 0.00469 0.00475 2.04292 A10 2.05150 -0.00115 0.00001 -0.00315 -0.00301 2.04850 A11 2.12952 -0.00056 0.00052 -0.00487 -0.00458 2.12493 A12 2.08950 0.00173 -0.00017 0.00683 0.00677 2.09627 A13 2.11157 0.00294 -0.00071 0.01007 0.00921 2.12079 A14 2.12395 -0.00141 -0.00010 -0.01020 -0.01045 2.11350 A15 2.01816 -0.00148 0.00028 -0.00706 -0.00693 2.01124 A16 2.03327 -0.00033 0.00002 -0.00956 -0.00967 2.02360 A17 2.11633 -0.00165 -0.00010 0.00227 0.00214 2.11847 A18 2.10822 0.00166 -0.00089 0.00154 0.00056 2.10878 A19 1.15620 0.00784 -0.00133 0.00886 0.00749 1.16369 A20 2.10879 0.00086 0.00004 0.00289 0.00294 2.11173 A21 2.12218 -0.00060 0.00019 -0.00314 -0.00294 2.11924 A22 2.01647 -0.00016 0.00036 -0.00211 -0.00174 2.01472 D1 -2.82730 -0.00032 -0.00245 -0.02593 -0.02847 -2.85577 D2 0.49070 -0.00032 -0.00211 -0.01281 -0.01485 0.47585 D3 0.00998 -0.00005 0.00237 -0.01564 -0.01309 -0.00311 D4 -2.95520 -0.00005 0.00271 -0.00252 0.00053 -2.95467 D5 2.03893 -0.00049 0.00145 -0.06683 -0.06515 1.97379 D6 -0.92625 -0.00049 0.00179 -0.05371 -0.05153 -0.97778 D7 -2.22949 0.00083 -0.00033 0.06647 0.06598 -2.16351 D8 2.01150 0.00057 -0.00220 0.05577 0.05415 2.06565 D9 -0.23302 -0.00028 -0.00158 0.07909 0.07768 -0.15534 D10 2.97899 0.00026 0.00069 -0.01663 -0.01591 2.96308 D11 0.00833 -0.00001 -0.00201 -0.00933 -0.01119 -0.00286 D12 0.00981 0.00013 0.00104 -0.00439 -0.00323 0.00658 D13 -2.96085 -0.00015 -0.00166 0.00291 0.00149 -2.95936 D14 -0.47163 0.00061 0.00464 -0.01659 -0.01201 -0.48363 D15 2.93986 0.00060 0.00681 0.01670 0.02341 2.96326 D16 2.84452 0.00061 0.00187 -0.00816 -0.00619 2.83833 D17 -0.02718 0.00060 0.00404 0.02513 0.02922 0.00204 D18 -1.41146 -0.00239 -0.00124 -0.04795 -0.04931 -1.46078 D19 1.96842 -0.00113 0.00285 -0.02155 -0.01917 1.94926 D20 2.89163 -0.00061 0.00042 -0.02236 -0.02187 2.86976 D21 0.04679 -0.00102 -0.00225 -0.01243 -0.01460 0.03218 D22 -0.00151 0.00099 0.00452 0.00665 0.01110 0.00959 D23 -2.84635 0.00058 0.00185 0.01658 0.01836 -2.82798 Item Value Threshold Converged? Maximum Force 0.006527 0.000450 NO RMS Force 0.001756 0.000300 NO Maximum Displacement 0.110957 0.001800 NO RMS Displacement 0.036117 0.001200 NO Predicted change in Energy=-3.649154D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.163019 2.251347 -0.439465 2 1 0 -0.431944 3.057662 -0.578262 3 1 0 -2.197132 2.502821 -0.712387 4 6 0 -0.802115 0.949320 -0.269591 5 1 0 -1.551347 0.150541 -0.403967 6 6 0 0.448358 0.574893 0.295424 7 1 0 0.589039 -0.484960 0.555051 8 6 0 1.357702 1.500975 0.695854 9 1 0 1.407043 2.499304 0.230057 10 1 0 2.241353 1.212386 1.277981 11 6 0 -1.068441 2.858039 1.673111 12 1 0 -1.232858 3.879194 1.309383 13 1 0 -1.971607 2.244871 1.810936 14 6 0 0.116435 2.485151 2.222502 15 1 0 0.202032 1.559534 2.808674 16 1 0 0.939912 3.201246 2.348484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097214 0.000000 3 H 1.098688 1.855189 0.000000 4 C 1.361757 2.162732 2.134364 0.000000 5 H 2.136690 3.120063 2.458736 1.103383 0.000000 6 C 2.438667 2.775320 3.425085 1.422364 2.160565 7 H 3.397962 3.857069 4.277381 2.161598 2.429986 8 C 2.864619 2.692486 3.952681 2.429242 3.390552 9 H 2.667388 2.084950 3.725357 2.744535 3.830240 10 H 3.952064 3.741283 5.032587 3.424453 4.282643 11 C 2.200000 2.348118 2.662841 2.736463 3.446446 12 H 2.390237 2.208977 2.629026 3.356018 4.115805 13 H 2.391268 2.956257 2.546480 2.715651 3.077114 14 C 2.962724 2.910802 3.737175 3.068067 3.889760 15 H 3.590596 3.757346 4.363903 3.294904 3.921818 16 H 3.619018 3.235499 4.438218 3.867835 4.805118 6 7 8 9 10 6 C 0.000000 7 H 1.100221 0.000000 8 C 1.358263 2.134152 0.000000 9 H 2.150978 3.111363 1.102752 0.000000 10 H 2.141646 2.476641 1.096811 1.857518 0.000000 11 C 3.067810 3.895246 2.946664 2.887753 3.717397 12 H 3.843567 4.788963 3.569783 3.168299 4.379839 13 H 3.307845 3.947928 3.589024 3.738875 4.370251 14 C 2.733658 3.438794 2.200000 2.373964 2.650910 15 H 2.710465 3.067335 2.408944 2.997413 2.573395 16 H 3.369631 4.114320 2.407625 2.280059 2.606778 11 12 13 14 15 11 C 0.000000 12 H 1.096398 0.000000 13 H 1.100308 1.862341 0.000000 14 C 1.358237 2.144233 2.141738 0.000000 15 H 2.142363 3.112492 2.487946 1.098950 0.000000 16 H 2.146486 2.502055 3.111359 1.098534 1.857810 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469221 1.424794 0.513117 2 1 0 0.089377 1.063282 1.476914 3 1 0 0.402796 2.510662 0.359514 4 6 0 1.262784 0.670820 -0.296923 5 1 0 1.834792 1.153431 -1.107692 6 6 0 1.219747 -0.750888 -0.293242 7 1 0 1.763362 -1.275461 -1.093112 8 6 0 0.382132 -1.438474 0.525602 9 1 0 0.047791 -1.021212 1.490055 10 1 0 0.234852 -2.518895 0.407315 11 6 0 -1.472710 0.718639 -0.242028 12 1 0 -1.916396 1.292302 0.580251 13 1 0 -1.239050 1.287327 -1.154538 14 6 0 -1.511401 -0.638944 -0.258800 15 1 0 -1.301795 -1.199693 -1.180384 16 1 0 -2.014363 -1.207431 0.535322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3128658 3.7942886 2.4146629 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9416812917 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.107628668793 A.U. after 12 cycles Convg = 0.4809D-08 -V/T = 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666346 -0.011180743 -0.020126724 2 1 0.000893311 0.000950781 -0.000217144 3 1 0.000066917 0.001337682 0.000074107 4 6 -0.001019524 0.001501790 0.000484697 5 1 0.000688655 0.000138891 -0.000172228 6 6 -0.001879598 0.000306371 -0.000504013 7 1 -0.000422117 -0.001474654 0.000182981 8 6 0.012091392 -0.006289058 -0.016628306 9 1 0.000194429 -0.000542663 0.002551052 10 1 0.000682435 0.000191459 0.000742705 11 6 0.001419893 0.002967552 0.020847334 12 1 -0.000858857 0.001977237 0.000195773 13 1 0.000155143 0.000928726 -0.000423710 14 6 -0.012583849 0.009324099 0.013722401 15 1 0.000395428 -0.000123177 0.000120370 16 1 0.000842689 -0.000014292 -0.000849295 ------------------------------------------------------------------- Cartesian Forces: Max 0.020847334 RMS 0.006293109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019455969 RMS 0.003570545 Search for a local minimum. Step number 24 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 22 23 24 DE= -4.11D-04 DEPred=-3.65D-04 R= 1.13D+00 SS= 1.41D+00 RLast= 1.77D-01 DXNew= 5.0454D+00 5.3046D-01 Trust test= 1.13D+00 RLast= 1.77D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 0 -1 0 0 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00344 0.01106 0.01380 0.01643 0.01915 Eigenvalues --- 0.02368 0.02585 0.03401 0.04053 0.04636 Eigenvalues --- 0.05229 0.06923 0.09430 0.10126 0.11183 Eigenvalues --- 0.14173 0.15162 0.15615 0.15825 0.15971 Eigenvalues --- 0.16375 0.16667 0.20693 0.22480 0.25144 Eigenvalues --- 0.32525 0.33044 0.33244 0.34787 0.35691 Eigenvalues --- 0.36242 0.36809 0.37269 0.38713 0.40066 Eigenvalues --- 0.41040 0.47278 0.52763 0.68960 0.76251 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 --- 1000.000001000.00000 RFO step: Lambda=-6.73443488D-04 EMin= 3.44240167D-03 Quartic linear search produced a step of 0.18248. Iteration 1 RMS(Cart)= 0.04546688 RMS(Int)= 0.00130403 Iteration 2 RMS(Cart)= 0.00188230 RMS(Int)= 0.00038988 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00038988 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038988 Iteration 1 RMS(Cart)= 0.00015450 RMS(Int)= 0.00003612 Iteration 2 RMS(Cart)= 0.00003237 RMS(Int)= 0.00003907 Iteration 3 RMS(Cart)= 0.00000733 RMS(Int)= 0.00004047 Iteration 4 RMS(Cart)= 0.00000166 RMS(Int)= 0.00004082 Iteration 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.00004090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07343 0.00132 -0.00001 0.00267 0.00266 2.07610 R2 2.07622 0.00022 0.00070 0.00388 0.00458 2.08079 R3 2.57335 -0.00257 -0.00045 -0.01022 -0.01092 2.56243 R4 4.15740 0.01737 0.00000 0.00000 0.00000 4.15740 R5 4.51689 0.00359 -0.00317 -0.00513 -0.00814 4.50875 R6 2.08509 -0.00055 -0.00041 -0.00247 -0.00288 2.08222 R7 2.68788 -0.00057 -0.00019 0.00918 0.00882 2.69670 R8 2.07912 0.00141 0.00001 0.00342 0.00342 2.08254 R9 2.56674 0.00279 0.00090 0.00235 0.00332 2.57006 R10 2.08390 -0.00156 -0.00015 -0.00522 -0.00537 2.07853 R11 2.07267 0.00089 0.00028 0.00565 0.00593 2.07860 R12 4.15740 0.01946 0.00000 0.00000 0.00000 4.15740 R13 2.07189 0.00153 -0.00003 0.00752 0.00769 2.07958 R14 2.07928 -0.00070 -0.00005 0.00107 0.00102 2.08030 R15 2.56670 -0.00066 -0.00131 -0.00581 -0.00695 2.55975 R16 2.07672 0.00020 -0.00027 0.00332 0.00305 2.07976 R17 2.07593 0.00052 -0.00001 0.00407 0.00406 2.07998 A1 2.01254 -0.00064 -0.00055 -0.01297 -0.01338 1.99916 A2 2.14341 -0.00035 -0.00029 0.00088 0.00027 2.14368 A3 1.17184 -0.00028 0.00476 0.02747 0.03202 1.20386 A4 2.09357 0.00099 0.00155 0.01867 0.02003 2.11360 A5 1.56916 -0.00095 -0.00777 -0.06609 -0.07314 1.49602 A6 2.17443 0.00077 0.00091 0.01286 0.01278 2.18721 A7 2.09097 0.00060 0.00184 0.01537 0.01763 2.10860 A8 2.13442 -0.00029 -0.00310 -0.02170 -0.02557 2.10885 A9 2.04292 -0.00024 0.00087 0.00622 0.00737 2.05029 A10 2.04850 -0.00100 -0.00055 -0.00680 -0.00714 2.04135 A11 2.12493 0.00090 -0.00084 -0.00118 -0.00244 2.12249 A12 2.09627 0.00009 0.00123 0.00809 0.00949 2.10576 A13 2.12079 0.00207 0.00168 0.03000 0.03068 2.15147 A14 2.11350 -0.00034 -0.00191 0.00120 -0.00170 2.11179 A15 2.01124 -0.00122 -0.00126 -0.00924 -0.01152 1.99972 A16 2.02360 -0.00069 -0.00177 -0.01903 -0.02124 2.00235 A17 2.11847 -0.00048 0.00039 0.01515 0.01535 2.13382 A18 2.10878 0.00120 0.00010 0.01569 0.01550 2.12428 A19 1.16369 0.00680 0.00137 0.00196 0.00323 1.16692 A20 2.11173 0.00052 0.00054 0.00105 0.00148 2.11321 A21 2.11924 0.00003 -0.00054 0.00459 0.00395 2.12319 A22 2.01472 -0.00028 -0.00032 0.00159 0.00116 2.01588 D1 -2.85577 0.00037 -0.00519 -0.01575 -0.02106 -2.87683 D2 0.47585 -0.00003 -0.00271 -0.01582 -0.01838 0.45747 D3 -0.00311 0.00027 -0.00239 0.00991 0.00788 0.00477 D4 -2.95467 -0.00013 0.00010 0.00983 0.01056 -2.94411 D5 1.97379 0.00052 -0.01189 -0.06043 -0.07199 1.90180 D6 -0.97778 0.00012 -0.00940 -0.06051 -0.06931 -1.04708 D7 -2.16351 0.00046 0.01204 0.07017 0.08183 -2.08169 D8 2.06565 0.00066 0.00988 0.05915 0.07004 2.13569 D9 -0.15534 -0.00024 0.01418 0.08491 0.09936 -0.05597 D10 2.96308 0.00074 -0.00290 -0.00169 -0.00457 2.95851 D11 -0.00286 0.00078 -0.00204 -0.00316 -0.00494 -0.00780 D12 0.00658 0.00027 -0.00059 -0.00281 -0.00319 0.00338 D13 -2.95936 0.00030 0.00027 -0.00428 -0.00356 -2.96292 D14 -0.48363 0.00133 -0.00219 0.06369 0.06147 -0.42216 D15 2.96326 -0.00049 0.00427 -0.02149 -0.01744 2.94583 D16 2.83833 0.00147 -0.00113 0.06369 0.06277 2.90111 D17 0.00204 -0.00035 0.00533 -0.02150 -0.01613 -0.01409 D18 -1.46078 -0.00103 -0.00900 0.02160 0.01199 -1.44878 D19 1.94926 -0.00137 -0.00350 -0.02851 -0.03239 1.91687 D20 2.86976 0.00010 -0.00399 -0.04629 -0.04994 2.81981 D21 0.03218 -0.00095 -0.00267 -0.07515 -0.07751 -0.04533 D22 0.00959 0.00006 0.00203 -0.09357 -0.09185 -0.08226 D23 -2.82798 -0.00100 0.00335 -0.12243 -0.11942 -2.94740 Item Value Threshold Converged? Maximum Force 0.002769 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.179334 0.001800 NO RMS Displacement 0.045923 0.001200 NO Predicted change in Energy=-3.765370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136568 2.252656 -0.434606 2 1 0 -0.382366 3.043335 -0.548530 3 1 0 -2.161567 2.556944 -0.697716 4 6 0 -0.812881 0.945441 -0.276189 5 1 0 -1.569599 0.156121 -0.412017 6 6 0 0.439338 0.565946 0.293334 7 1 0 0.566821 -0.496444 0.557061 8 6 0 1.353124 1.492762 0.687868 9 1 0 1.395535 2.511738 0.275925 10 1 0 2.229049 1.205026 1.287745 11 6 0 -1.083061 2.839080 1.685121 12 1 0 -1.303984 3.855233 1.325045 13 1 0 -1.964007 2.188436 1.796767 14 6 0 0.121347 2.502371 2.205569 15 1 0 0.240535 1.600397 2.824823 16 1 0 0.951698 3.223280 2.253585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098623 0.000000 3 H 1.101109 1.850510 0.000000 4 C 1.355979 2.158859 2.143263 0.000000 5 H 2.140907 3.124766 2.489176 1.101861 0.000000 6 C 2.420405 2.742515 3.422127 1.427033 2.168249 7 H 3.382674 3.827966 4.282726 2.162618 2.435004 8 C 2.834775 2.635315 3.924968 2.433216 3.396861 9 H 2.642635 2.030580 3.688224 2.763189 3.848924 10 H 3.923187 3.683853 5.004722 3.430249 4.291750 11 C 2.200000 2.349871 2.630721 2.739635 3.439909 12 H 2.385928 2.240277 2.551973 3.357383 4.095286 13 H 2.380715 2.955141 2.529283 2.677175 3.027306 14 C 2.935171 2.851567 3.693743 3.075050 3.900762 15 H 3.598017 3.721504 4.369595 3.339899 3.979906 16 H 3.539680 3.108691 4.341267 3.834324 4.782241 6 7 8 9 10 6 C 0.000000 7 H 1.102033 0.000000 8 C 1.360018 2.142971 0.000000 9 H 2.168115 3.132884 1.099912 0.000000 10 H 2.144841 2.488353 1.099949 1.850951 0.000000 11 C 3.069512 3.888489 2.956701 2.869917 3.714580 12 H 3.863031 4.798625 3.612130 3.192654 4.416708 13 H 3.266320 3.892369 3.566086 3.701892 4.336809 14 C 2.739982 3.450930 2.200000 2.312395 2.639680 15 H 2.741905 3.105792 2.411641 2.943034 2.544231 16 H 3.341634 4.106418 2.367974 2.148121 2.576396 11 12 13 14 15 11 C 0.000000 12 H 1.100467 0.000000 13 H 1.100849 1.853743 0.000000 14 C 1.354561 2.153399 2.148110 0.000000 15 H 2.141299 3.117557 2.502538 1.100563 0.000000 16 H 2.147325 2.519852 3.127446 1.100681 1.861670 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.408750 1.412694 0.534659 2 1 0 0.034944 0.996885 1.480357 3 1 0 0.259344 2.497718 0.421332 4 6 0 1.240851 0.730309 -0.290349 5 1 0 1.790999 1.248768 -1.091994 6 6 0 1.252338 -0.696642 -0.300461 7 1 0 1.815972 -1.186032 -1.111195 8 6 0 0.442322 -1.421825 0.516629 9 1 0 0.034994 -1.033609 1.461711 10 1 0 0.322503 -2.506419 0.378110 11 6 0 -1.497952 0.666026 -0.269687 12 1 0 -1.972536 1.264420 0.522603 13 1 0 -1.235034 1.230053 -1.177771 14 6 0 -1.487061 -0.688258 -0.244528 15 1 0 -1.288308 -1.271825 -1.156222 16 1 0 -1.918366 -1.253795 0.595496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3487212 3.7869080 2.4274616 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0977312698 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.108035969311 A.U. after 12 cycles Convg = 0.8085D-08 -V/T = 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006235695 -0.003038671 -0.023338040 2 1 0.000478999 0.000547289 -0.000537962 3 1 0.001336046 -0.000710407 -0.000692753 4 6 0.003761214 -0.001483804 0.002643638 5 1 0.000513785 0.000118794 -0.000357922 6 6 0.000299319 0.001859016 -0.000610790 7 1 0.000672338 0.000266546 -0.000320764 8 6 0.010886541 -0.013366011 -0.012940246 9 1 0.001145030 -0.001366142 -0.002542366 10 1 -0.000136353 -0.000369058 -0.001465145 11 6 -0.001611983 0.005267509 0.018209057 12 1 0.001288916 -0.000253799 0.000554127 13 1 0.000648528 0.001042712 0.002786222 14 6 -0.012070653 0.010414206 0.017675776 15 1 0.000664510 0.000239844 -0.001521330 16 1 -0.001640541 0.000831975 0.002458498 ------------------------------------------------------------------- Cartesian Forces: Max 0.023338040 RMS 0.006540365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025642002 RMS 0.004414463 Search for a local minimum. Step number 25 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 23 25 24 DE= 4.07D-04 DEPred=-3.77D-04 R=-1.08D+00 Trust test=-1.08D+00 RLast= 2.90D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 0 -1 0 0 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.67919. Iteration 1 RMS(Cart)= 0.03135602 RMS(Int)= 0.00059786 Iteration 2 RMS(Cart)= 0.00084211 RMS(Int)= 0.00007829 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00007829 Iteration 1 RMS(Cart)= 0.00002883 RMS(Int)= 0.00000669 Iteration 2 RMS(Cart)= 0.00000593 RMS(Int)= 0.00000723 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000748 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07610 0.00078 -0.00181 0.00000 -0.00181 2.07429 R2 2.08079 -0.00127 -0.00311 0.00000 -0.00311 2.07769 R3 2.56243 0.00339 0.00742 0.00000 0.00746 2.56989 R4 4.15740 0.01852 0.00000 0.00000 0.00000 4.15740 R5 4.50875 0.00389 0.00553 0.00000 0.00550 4.51425 R6 2.08222 -0.00039 0.00195 0.00000 0.00195 2.08417 R7 2.69670 -0.00106 -0.00599 0.00000 -0.00596 2.69074 R8 2.08254 -0.00026 -0.00233 0.00000 -0.00233 2.08022 R9 2.57006 -0.00371 -0.00225 0.00000 -0.00227 2.56780 R10 2.07853 -0.00027 0.00364 0.00000 0.00364 2.08218 R11 2.07860 -0.00081 -0.00403 0.00000 -0.00403 2.07457 R12 4.15740 0.02564 0.00000 0.00000 0.00000 4.15740 R13 2.07958 0.00030 -0.00522 0.00000 -0.00526 2.07432 R14 2.08030 -0.00085 -0.00069 0.00000 -0.00069 2.07961 R15 2.55975 0.00159 0.00472 0.00000 0.00469 2.56444 R16 2.07976 -0.00098 -0.00207 0.00000 -0.00207 2.07769 R17 2.07998 -0.00059 -0.00275 0.00000 -0.00275 2.07723 A1 1.99916 -0.00008 0.00909 0.00000 0.00906 2.00822 A2 2.14368 0.00052 -0.00018 0.00000 -0.00012 2.14357 A3 1.20386 0.00076 -0.02175 0.00000 -0.02171 1.18215 A4 2.11360 -0.00039 -0.01360 0.00000 -0.01356 2.10003 A5 1.49602 0.00246 0.04968 0.00000 0.04954 1.54556 A6 2.18721 -0.00334 -0.00868 0.00000 -0.00848 2.17873 A7 2.10860 -0.00201 -0.01198 0.00000 -0.01206 2.09654 A8 2.10885 0.00439 0.01737 0.00000 0.01751 2.12636 A9 2.05029 -0.00238 -0.00501 0.00000 -0.00506 2.04523 A10 2.04135 -0.00058 0.00485 0.00000 0.00481 2.04616 A11 2.12249 0.00207 0.00166 0.00000 0.00174 2.12423 A12 2.10576 -0.00145 -0.00645 0.00000 -0.00648 2.09928 A13 2.15147 -0.00120 -0.02084 0.00000 -0.02063 2.13084 A14 2.11179 -0.00018 0.00116 0.00000 0.00137 2.11316 A15 1.99972 0.00068 0.00782 0.00000 0.00804 2.00775 A16 2.00235 0.00180 0.01443 0.00000 0.01452 2.01687 A17 2.13382 -0.00159 -0.01042 0.00000 -0.01038 2.12344 A18 2.12428 -0.00047 -0.01053 0.00000 -0.01047 2.11380 A19 1.16692 0.00725 -0.00219 0.00000 -0.00217 1.16474 A20 2.11321 0.00096 -0.00100 0.00000 -0.00098 2.11223 A21 2.12319 -0.00115 -0.00268 0.00000 -0.00266 2.12053 A22 2.01588 -0.00014 -0.00079 0.00000 -0.00076 2.01512 D1 -2.87683 0.00000 0.01431 0.00000 0.01433 -2.86250 D2 0.45747 0.00026 0.01249 0.00000 0.01246 0.46993 D3 0.00477 0.00021 -0.00535 0.00000 -0.00543 -0.00066 D4 -2.94411 0.00047 -0.00717 0.00000 -0.00730 -2.95141 D5 1.90180 0.00061 0.04889 0.00000 0.04883 1.95063 D6 -1.04708 0.00088 0.04707 0.00000 0.04696 -1.00012 D7 -2.08169 0.00010 -0.05558 0.00000 -0.05550 -2.13719 D8 2.13569 0.00158 -0.04757 0.00000 -0.04777 2.08792 D9 -0.05597 0.00147 -0.06749 0.00000 -0.06755 -0.12352 D10 2.95851 -0.00041 0.00310 0.00000 0.00310 2.96161 D11 -0.00780 -0.00049 0.00336 0.00000 0.00331 -0.00449 D12 0.00338 -0.00016 0.00217 0.00000 0.00213 0.00551 D13 -2.96292 -0.00024 0.00242 0.00000 0.00234 -2.96059 D14 -0.42216 -0.00254 -0.04175 0.00000 -0.04175 -0.46391 D15 2.94583 0.00123 0.01184 0.00000 0.01189 2.95772 D16 2.90111 -0.00272 -0.04264 0.00000 -0.04268 2.85842 D17 -0.01409 0.00105 0.01095 0.00000 0.01095 -0.00313 D18 -1.44878 -0.00032 -0.00815 0.00000 -0.00802 -1.45680 D19 1.91687 0.00095 0.02200 0.00000 0.02206 1.93893 D20 2.81981 0.00059 0.03392 0.00000 0.03385 2.85366 D21 -0.04533 0.00207 0.05264 0.00000 0.05258 0.00725 D22 -0.08226 0.00168 0.06238 0.00000 0.06245 -0.01981 D23 -2.94740 0.00316 0.08111 0.00000 0.08118 -2.86622 Item Value Threshold Converged? Maximum Force 0.004356 0.000450 NO RMS Force 0.001530 0.000300 NO Maximum Displacement 0.122160 0.001800 NO RMS Displacement 0.031251 0.001200 NO Predicted change in Energy=-1.260959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154536 2.251902 -0.438074 2 1 0 -0.416027 3.053334 -0.569158 3 1 0 -2.185986 2.520319 -0.708049 4 6 0 -0.805557 0.948112 -0.271495 5 1 0 -1.557262 0.152377 -0.406112 6 6 0 0.445475 0.572032 0.294997 7 1 0 0.581765 -0.488617 0.556175 8 6 0 1.356464 1.498251 0.693250 9 1 0 1.403635 2.503487 0.244552 10 1 0 2.237725 1.210046 1.281061 11 6 0 -1.073325 2.851931 1.676960 12 1 0 -1.255983 3.871865 1.314631 13 1 0 -1.969458 2.226400 1.806252 14 6 0 0.118008 2.490456 2.216981 15 1 0 0.214323 1.571970 2.813585 16 1 0 0.944153 3.208456 2.318229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097666 0.000000 3 H 1.099465 1.853685 0.000000 4 C 1.359928 2.161549 2.137287 0.000000 5 H 2.138040 3.121627 2.468524 1.102895 0.000000 6 C 2.432981 2.765106 3.424399 1.423879 2.163012 7 H 3.393188 3.848037 4.279300 2.161919 2.431524 8 C 2.855348 2.674637 3.944264 2.430581 3.392606 9 H 2.659608 2.067759 3.713908 2.750641 3.836403 10 H 3.943136 3.723361 5.024200 3.426456 4.285690 11 C 2.200000 2.348967 2.652593 2.737280 3.443977 12 H 2.388838 2.219049 2.604384 3.356637 4.109297 13 H 2.387834 2.956271 2.540666 2.702909 3.060398 14 C 2.953912 2.892161 3.723584 3.069903 3.892783 15 H 3.592961 3.746295 4.366091 3.308636 3.939569 16 H 3.593982 3.195490 4.407910 3.857112 4.797784 6 7 8 9 10 6 C 0.000000 7 H 1.100802 0.000000 8 C 1.358819 2.136960 0.000000 9 H 2.156649 3.118536 1.101841 0.000000 10 H 2.142789 2.480548 1.097818 1.855544 0.000000 11 C 3.068308 3.892910 2.950256 2.882453 3.716930 12 H 3.850132 4.792326 3.583998 3.176649 4.392311 13 H 3.294348 3.929727 3.582002 3.727391 4.359953 14 C 2.735253 3.442125 2.200000 2.354460 2.647375 15 H 2.719668 3.078463 2.409510 2.980288 2.563936 16 H 3.360488 4.111509 2.394860 2.237910 2.596668 11 12 13 14 15 11 C 0.000000 12 H 1.097685 0.000000 13 H 1.100482 1.859649 0.000000 14 C 1.357041 2.147179 2.143814 0.000000 15 H 2.142021 3.114190 2.492368 1.099468 0.000000 16 H 2.146755 2.507573 3.117000 1.099223 1.859063 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446637 1.422335 0.520170 2 1 0 0.069274 1.042766 1.478499 3 1 0 0.351402 2.508591 0.379449 4 6 0 1.254364 0.692608 -0.294985 5 1 0 1.818307 1.187977 -1.103041 6 6 0 1.231844 -0.731093 -0.295668 7 1 0 1.782964 -1.243287 -1.099216 8 6 0 0.404737 -1.432704 0.522883 9 1 0 0.045866 -1.024859 1.481491 10 1 0 0.268515 -2.514891 0.398311 11 6 0 -1.482555 0.698787 -0.250996 12 1 0 -1.937578 1.279694 0.561662 13 1 0 -1.240517 1.266160 -1.162350 14 6 0 -1.502121 -0.658109 -0.254226 15 1 0 -1.294569 -1.225600 -1.172761 16 1 0 -1.981101 -1.227493 0.554892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3234757 3.7924315 2.4188260 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9902460701 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.107516987744 A.U. after 12 cycles Convg = 0.7031D-08 -V/T = 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002458507 -0.008694134 -0.021180195 2 1 0.000781048 0.000803956 -0.000283491 3 1 0.000499402 0.000683199 -0.000154017 4 6 0.000521328 0.000632384 0.001168888 5 1 0.000630755 0.000133273 -0.000228265 6 6 -0.001152922 0.000854263 -0.000552612 7 1 -0.000075841 -0.000910689 0.000024450 8 6 0.011672795 -0.008502327 -0.015488646 9 1 0.000454137 -0.000850541 0.000971687 10 1 0.000395284 0.000011513 0.000030895 11 6 0.000522720 0.003703716 0.020027206 12 1 -0.000198541 0.001234307 0.000311226 13 1 0.000326043 0.000980091 0.000589312 14 6 -0.012443183 0.009712195 0.015014753 15 1 0.000491609 0.000014367 -0.000394417 16 1 0.000033873 0.000194424 0.000143224 ------------------------------------------------------------------- Cartesian Forces: Max 0.021180195 RMS 0.006261159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021379119 RMS 0.003714574 Search for a local minimum. Step number 26 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 23 25 24 26 ITU= 0 -1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 0 -1 0 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00514 0.01245 0.01402 0.01762 0.02107 Eigenvalues --- 0.02547 0.02918 0.03429 0.04348 0.04598 Eigenvalues --- 0.05408 0.07173 0.09363 0.11048 0.11385 Eigenvalues --- 0.14196 0.15501 0.15671 0.15833 0.16087 Eigenvalues --- 0.16270 0.16608 0.20849 0.22441 0.25103 Eigenvalues --- 0.32192 0.33140 0.33287 0.33736 0.35635 Eigenvalues --- 0.36441 0.36729 0.37133 0.38387 0.39437 Eigenvalues --- 0.40381 0.46256 0.55071 0.69097 0.75849 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 --- 1000.000001000.00000 RFO step: Lambda=-1.41408812D-04 EMin= 5.13535239D-03 Quartic linear search produced a step of -0.00099. Iteration 1 RMS(Cart)= 0.01211674 RMS(Int)= 0.00007984 Iteration 2 RMS(Cart)= 0.00009770 RMS(Int)= 0.00002573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002573 Iteration 1 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07429 0.00115 0.00000 0.00304 0.00304 2.07733 R2 2.07769 -0.00026 0.00000 -0.00090 -0.00090 2.07678 R3 2.56989 -0.00077 0.00000 -0.00580 -0.00580 2.56409 R4 4.15740 0.01780 0.00000 0.00000 0.00000 4.15740 R5 4.51425 0.00367 0.00000 0.01661 0.01662 4.53087 R6 2.08417 -0.00050 0.00000 -0.00172 -0.00171 2.08245 R7 2.69074 -0.00080 0.00000 -0.00176 -0.00177 2.68897 R8 2.08022 0.00087 0.00000 0.00261 0.00261 2.08282 R9 2.56780 0.00063 0.00000 0.00009 0.00009 2.56789 R10 2.08218 -0.00115 0.00000 -0.00413 -0.00413 2.07805 R11 2.07457 0.00033 0.00000 0.00194 0.00194 2.07651 R12 4.15740 0.02138 0.00000 0.00000 0.00000 4.15740 R13 2.07432 0.00109 0.00000 0.00400 0.00400 2.07832 R14 2.07961 -0.00075 0.00000 -0.00196 -0.00196 2.07765 R15 2.56444 0.00001 0.00000 0.00279 0.00279 2.56723 R16 2.07769 -0.00018 0.00000 0.00008 0.00008 2.07778 R17 2.07723 0.00017 0.00000 0.00086 0.00086 2.07809 A1 2.00822 -0.00045 0.00000 -0.00579 -0.00579 2.00243 A2 2.14357 -0.00009 0.00000 -0.00289 -0.00289 2.14067 A3 1.18215 0.00000 -0.00001 0.00024 0.00023 1.18238 A4 2.10003 0.00055 -0.00001 0.00814 0.00813 2.10817 A5 1.54556 0.00009 0.00002 -0.00139 -0.00136 1.54420 A6 2.17873 -0.00040 0.00000 -0.00076 -0.00079 2.17793 A7 2.09654 -0.00019 -0.00001 0.00334 0.00328 2.09982 A8 2.12636 0.00112 0.00001 0.00096 0.00089 2.12724 A9 2.04523 -0.00088 0.00000 -0.00090 -0.00096 2.04427 A10 2.04616 -0.00082 0.00000 -0.00385 -0.00385 2.04231 A11 2.12423 0.00120 0.00000 0.00403 0.00402 2.12825 A12 2.09928 -0.00037 0.00000 0.00069 0.00069 2.09997 A13 2.13084 0.00095 -0.00001 0.00896 0.00895 2.13978 A14 2.11316 -0.00031 0.00000 -0.00346 -0.00346 2.10970 A15 2.00775 -0.00060 0.00000 -0.00626 -0.00626 2.00149 A16 2.01687 0.00011 0.00001 -0.00478 -0.00485 2.01203 A17 2.12344 -0.00085 0.00000 -0.00471 -0.00479 2.11865 A18 2.11380 0.00066 0.00000 0.00424 0.00415 2.11795 A19 1.16474 0.00699 0.00000 -0.00727 -0.00726 1.15748 A20 2.11223 0.00066 0.00000 0.00502 0.00501 2.11724 A21 2.12053 -0.00035 0.00000 -0.00135 -0.00136 2.11917 A22 2.01512 -0.00023 0.00000 -0.00181 -0.00182 2.01330 D1 -2.86250 0.00027 0.00001 0.01162 0.01164 -2.85086 D2 0.46993 0.00006 0.00001 -0.00963 -0.00963 0.46030 D3 -0.00066 0.00024 0.00000 0.00838 0.00839 0.00773 D4 -2.95141 0.00003 0.00000 -0.01287 -0.01288 -2.96429 D5 1.95063 0.00056 0.00002 0.01357 0.01362 1.96425 D6 -1.00012 0.00035 0.00002 -0.00768 -0.00765 -1.00777 D7 -2.13719 0.00040 -0.00003 0.01333 0.01330 -2.12389 D8 2.08792 0.00093 -0.00002 0.01914 0.01912 2.10704 D9 -0.12352 0.00033 -0.00003 0.01002 0.00999 -0.11352 D10 2.96161 0.00041 0.00000 0.01199 0.01198 2.97359 D11 -0.00449 0.00042 0.00000 0.00633 0.00632 0.00183 D12 0.00551 0.00014 0.00000 -0.00910 -0.00908 -0.00357 D13 -2.96059 0.00015 0.00000 -0.01476 -0.01473 -2.97532 D14 -0.46391 0.00012 -0.00002 -0.00409 -0.00411 -0.46802 D15 2.95772 0.00007 0.00001 0.00024 0.00025 2.95797 D16 2.85842 0.00017 -0.00002 -0.00949 -0.00952 2.84891 D17 -0.00313 0.00011 0.00001 -0.00516 -0.00516 -0.00829 D18 -1.45680 -0.00085 0.00000 -0.01791 -0.01787 -1.47467 D19 1.93893 -0.00062 0.00001 0.00395 0.00390 1.94283 D20 2.85366 0.00024 0.00002 -0.00205 -0.00204 2.85162 D21 0.00725 -0.00005 0.00002 -0.00932 -0.00930 -0.00205 D22 -0.01981 0.00057 0.00003 0.02240 0.02244 0.00263 D23 -2.86622 0.00029 0.00004 0.01513 0.01518 -2.85104 Item Value Threshold Converged? Maximum Force 0.001286 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.036916 0.001800 NO RMS Displacement 0.012129 0.001200 NO Predicted change in Energy=-7.112432D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157320 2.248138 -0.437633 2 1 0 -0.415223 3.049349 -0.563185 3 1 0 -2.183628 2.524056 -0.717513 4 6 0 -0.809094 0.947547 -0.269507 5 1 0 -1.553216 0.148696 -0.419491 6 6 0 0.441974 0.571345 0.294467 7 1 0 0.578196 -0.493226 0.545341 8 6 0 1.355260 1.493371 0.697332 9 1 0 1.414311 2.499869 0.258333 10 1 0 2.235977 1.196061 1.283339 11 6 0 -1.077140 2.849697 1.677006 12 1 0 -1.268682 3.872869 1.322055 13 1 0 -1.971919 2.226904 1.819403 14 6 0 0.120403 2.499809 2.214635 15 1 0 0.233858 1.580901 2.807648 16 1 0 0.939657 3.226938 2.311557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099277 0.000000 3 H 1.098987 1.851217 0.000000 4 C 1.356859 2.158461 2.139026 0.000000 5 H 2.136521 3.119209 2.475595 1.101987 0.000000 6 C 2.430092 2.758778 3.425050 1.422943 2.160822 7 H 3.390182 3.842597 4.280942 2.159717 2.426084 8 C 2.858475 2.672935 3.948142 2.432516 3.393329 9 H 2.676009 2.079427 3.728006 2.762580 3.846255 10 H 3.947540 3.724673 5.029899 3.427178 4.284225 11 C 2.200000 2.344451 2.657833 2.734764 3.452152 12 H 2.397635 2.227265 2.610797 3.361815 4.121093 13 H 2.399632 2.962506 2.563018 2.711542 3.083327 14 C 2.954732 2.881871 3.729161 3.073182 3.907346 15 H 3.593387 3.733652 4.377275 3.310252 3.957179 16 H 3.593522 3.182983 4.407291 3.862077 4.811300 6 7 8 9 10 6 C 0.000000 7 H 1.102182 0.000000 8 C 1.358869 2.138574 0.000000 9 H 2.160081 3.120910 1.099656 0.000000 10 H 2.141631 2.479228 1.098844 1.850861 0.000000 11 C 3.067573 3.898197 2.952279 2.888311 3.723738 12 H 3.857764 4.803856 3.596854 3.196104 4.410151 13 H 3.300482 3.940232 3.587093 3.738716 4.365362 14 C 2.740333 3.457510 2.200000 2.345489 2.653814 15 H 2.716356 3.088463 2.391367 2.955837 2.545604 16 H 3.371722 4.133980 2.404933 2.229272 2.619568 11 12 13 14 15 11 C 0.000000 12 H 1.099800 0.000000 13 H 1.099444 1.857713 0.000000 14 C 1.358520 2.147452 2.146741 0.000000 15 H 2.146371 3.117327 2.501879 1.099512 0.000000 16 H 2.147658 2.504615 3.117620 1.099676 1.858412 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449556 1.421188 0.520460 2 1 0 0.065505 1.035445 1.475508 3 1 0 0.358872 2.509126 0.394210 4 6 0 1.255036 0.692374 -0.292618 5 1 0 1.835931 1.186430 -1.088134 6 6 0 1.232263 -0.730386 -0.294061 7 1 0 1.794930 -1.239301 -1.093572 8 6 0 0.401623 -1.436882 0.516757 9 1 0 0.034069 -1.043744 1.475709 10 1 0 0.271594 -2.520007 0.384877 11 6 0 -1.479465 0.703179 -0.256288 12 1 0 -1.944279 1.289474 0.549794 13 1 0 -1.245248 1.266037 -1.171225 14 6 0 -1.506672 -0.655051 -0.249501 15 1 0 -1.292846 -1.235358 -1.158594 16 1 0 -1.992574 -1.214641 0.562930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3240104 3.7896739 2.4135898 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9538920202 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.107472530888 A.U. after 11 cycles Convg = 0.7046D-08 -V/T = 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002250594 -0.003722987 -0.021158454 2 1 0.000359647 0.000340865 -0.000061175 3 1 0.000057347 0.000248872 0.000140150 4 6 0.001399264 -0.002193010 -0.000038518 5 1 -0.000174334 -0.000211671 0.000269113 6 6 -0.000200205 -0.000152587 -0.000000012 7 1 0.000030852 -0.000019252 0.000231450 8 6 0.012433090 -0.009993916 -0.014741574 9 1 -0.000168275 0.000198001 -0.000064197 10 1 -0.000018894 0.000027135 -0.000039813 11 6 0.001993498 0.005622774 0.021480904 12 1 0.000163259 -0.000096461 0.000136810 13 1 0.000341074 0.000021129 -0.000038882 14 6 -0.013593942 0.009659175 0.014003439 15 1 -0.000174636 0.000330236 0.000012617 16 1 -0.000197151 -0.000058302 -0.000131860 ------------------------------------------------------------------- Cartesian Forces: Max 0.021480904 RMS 0.006320281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021569524 RMS 0.003713583 Search for a local minimum. Step number 27 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 25 24 26 27 DE= -4.45D-05 DEPred=-7.11D-05 R= 6.25D-01 SS= 1.41D+00 RLast= 6.28D-02 DXNew= 2.5227D+00 1.8835D-01 Trust test= 6.25D-01 RLast= 6.28D-02 DXMaxT set to 1.50D+00 ITU= 1 0 -1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 0 -1 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00565 0.01314 0.01400 0.01730 0.02194 Eigenvalues --- 0.02537 0.02823 0.03593 0.04347 0.04561 Eigenvalues --- 0.05383 0.06645 0.09107 0.10982 0.11390 Eigenvalues --- 0.14013 0.15500 0.15787 0.15952 0.16112 Eigenvalues --- 0.16322 0.16573 0.21234 0.22524 0.26252 Eigenvalues --- 0.32492 0.32777 0.33374 0.34441 0.35555 Eigenvalues --- 0.36392 0.36627 0.37137 0.38340 0.40246 Eigenvalues --- 0.44790 0.46115 0.54866 0.68177 0.75684 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 --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 RFO step: Lambda=-5.19054115D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73015 0.26985 Iteration 1 RMS(Cart)= 0.01011117 RMS(Int)= 0.00003796 Iteration 2 RMS(Cart)= 0.00005218 RMS(Int)= 0.00000784 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000784 Iteration 1 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07733 0.00050 -0.00082 0.00232 0.00149 2.07883 R2 2.07678 -0.00003 0.00024 -0.00050 -0.00025 2.07653 R3 2.56409 0.00274 0.00157 0.00353 0.00509 2.56918 R4 4.15740 0.01769 0.00000 0.00000 0.00000 4.15740 R5 4.53087 0.00316 -0.00449 0.01447 0.00999 4.54086 R6 2.08245 0.00023 0.00046 -0.00022 0.00024 2.08270 R7 2.68897 0.00010 0.00048 -0.00047 0.00001 2.68898 R8 2.08282 0.00008 -0.00070 0.00160 0.00090 2.08372 R9 2.56789 0.00017 -0.00003 -0.00034 -0.00037 2.56752 R10 2.07805 0.00020 0.00111 -0.00141 -0.00029 2.07776 R11 2.07651 -0.00004 -0.00052 0.00083 0.00031 2.07682 R12 4.15740 0.02157 0.00000 0.00000 0.00000 4.15740 R13 2.07832 0.00027 -0.00108 0.00201 0.00094 2.07926 R14 2.07765 -0.00029 0.00053 -0.00132 -0.00079 2.07686 R15 2.56723 -0.00205 -0.00075 -0.00476 -0.00551 2.56172 R16 2.07778 -0.00029 -0.00002 -0.00078 -0.00080 2.07697 R17 2.07809 -0.00020 -0.00023 0.00005 -0.00018 2.07790 A1 2.00243 -0.00012 0.00156 -0.00307 -0.00151 2.00092 A2 2.14067 -0.00035 0.00078 -0.00277 -0.00199 2.13869 A3 1.18238 0.00039 -0.00006 0.00050 0.00044 1.18282 A4 2.10817 0.00056 -0.00219 0.00593 0.00374 2.11191 A5 1.54420 0.00010 0.00037 -0.00106 -0.00067 1.54352 A6 2.17793 -0.00092 0.00021 -0.00209 -0.00190 2.17604 A7 2.09982 0.00024 -0.00089 0.00106 0.00018 2.10001 A8 2.12724 -0.00032 -0.00024 -0.00012 -0.00038 2.12687 A9 2.04427 0.00005 0.00026 -0.00161 -0.00135 2.04292 A10 2.04231 0.00024 0.00104 -0.00110 -0.00006 2.04226 A11 2.12825 -0.00026 -0.00108 0.00079 -0.00030 2.12795 A12 2.09997 0.00000 -0.00019 0.00004 -0.00015 2.09983 A13 2.13978 -0.00018 -0.00241 0.00392 0.00151 2.14129 A14 2.10970 0.00012 0.00093 -0.00083 0.00010 2.10980 A15 2.00149 0.00008 0.00169 -0.00239 -0.00070 2.00080 A16 2.01203 -0.00013 0.00131 -0.00199 -0.00067 2.01136 A17 2.11865 0.00054 0.00129 -0.00145 -0.00013 2.11852 A18 2.11795 -0.00036 -0.00112 0.00167 0.00057 2.11853 A19 1.15748 0.00717 0.00196 -0.00625 -0.00431 1.15318 A20 2.11724 -0.00007 -0.00135 0.00189 0.00055 2.11778 A21 2.11917 -0.00012 0.00037 -0.00179 -0.00142 2.11775 A22 2.01330 0.00015 0.00049 -0.00005 0.00044 2.01374 D1 -2.85086 -0.00035 -0.00314 -0.00417 -0.00732 -2.85818 D2 0.46030 -0.00011 0.00260 0.00079 0.00339 0.46369 D3 0.00773 0.00002 -0.00226 -0.00423 -0.00650 0.00124 D4 -2.96429 0.00026 0.00347 0.00073 0.00422 -2.96007 D5 1.96425 -0.00013 -0.00367 -0.00191 -0.00558 1.95867 D6 -1.00777 0.00011 0.00206 0.00306 0.00513 -1.00264 D7 -2.12389 -0.00037 -0.00359 -0.00665 -0.01023 -2.13412 D8 2.10704 -0.00010 -0.00516 -0.00362 -0.00877 2.09827 D9 -0.11352 -0.00046 -0.00270 -0.00948 -0.01217 -0.12569 D10 2.97359 -0.00021 -0.00323 -0.00459 -0.00782 2.96577 D11 0.00183 -0.00016 -0.00171 -0.00279 -0.00449 -0.00265 D12 -0.00357 0.00001 0.00245 -0.00002 0.00243 -0.00114 D13 -2.97532 0.00006 0.00398 0.00178 0.00576 -2.96957 D14 -0.46802 0.00009 0.00111 0.00599 0.00709 -0.46093 D15 2.95797 0.00001 -0.00007 0.00332 0.00325 2.96122 D16 2.84891 0.00012 0.00257 0.00795 0.01052 2.85943 D17 -0.00829 0.00004 0.00139 0.00529 0.00668 -0.00161 D18 -1.47467 -0.00023 0.00482 -0.00793 -0.00313 -1.47780 D19 1.94283 -0.00033 -0.00105 -0.00129 -0.00234 1.94048 D20 2.85162 -0.00013 0.00055 0.00063 0.00119 2.85281 D21 -0.00205 0.00003 0.00251 0.00040 0.00291 0.00086 D22 0.00263 -0.00029 -0.00605 0.00828 0.00222 0.00485 D23 -2.85104 -0.00012 -0.00410 0.00805 0.00395 -2.84710 Item Value Threshold Converged? Maximum Force 0.002787 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.030252 0.001800 NO RMS Displacement 0.010117 0.001200 NO Predicted change in Energy=-2.600459D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157454 2.248279 -0.437868 2 1 0 -0.414752 3.049305 -0.567870 3 1 0 -2.184130 2.526141 -0.713922 4 6 0 -0.806173 0.945976 -0.267613 5 1 0 -1.551418 0.145956 -0.406316 6 6 0 0.445869 0.573334 0.296569 7 1 0 0.581655 -0.489676 0.556242 8 6 0 1.359059 1.498058 0.692757 9 1 0 1.413878 2.504532 0.253541 10 1 0 2.242574 1.204236 1.276611 11 6 0 -1.078100 2.851644 1.676287 12 1 0 -1.260394 3.878207 1.324732 13 1 0 -1.978662 2.237665 1.817280 14 6 0 0.113807 2.489862 2.211201 15 1 0 0.219869 1.567875 2.799998 16 1 0 0.937786 3.210929 2.312157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100067 0.000000 3 H 1.098852 1.850872 0.000000 4 C 1.359551 2.160406 2.143566 0.000000 5 H 2.139150 3.122105 2.481980 1.102116 0.000000 6 C 2.432177 2.760137 3.428038 1.422946 2.160058 7 H 3.392514 3.844586 4.284628 2.160070 2.424984 8 C 2.859018 2.672443 3.948403 2.432147 3.392199 9 H 2.674969 2.077350 3.725871 2.762123 3.845942 10 H 3.948373 3.723945 5.030443 3.427271 4.283289 11 C 2.200000 2.348476 2.653744 2.735739 3.447030 12 H 2.402919 2.232517 2.614858 3.367471 4.124429 13 H 2.400039 2.965386 2.555860 2.718450 3.082558 14 C 2.948225 2.883676 3.719970 3.061775 3.888221 15 H 3.583817 3.733619 4.364072 3.293897 3.929346 16 H 3.588783 3.185913 4.401415 3.850535 4.793776 6 7 8 9 10 6 C 0.000000 7 H 1.102659 0.000000 8 C 1.358674 2.138710 0.000000 9 H 2.160652 3.122419 1.099502 0.000000 10 H 2.141651 2.479298 1.099006 1.850453 0.000000 11 C 3.068681 3.895344 2.956226 2.890441 3.728347 12 H 3.858839 4.802304 3.595280 3.191578 4.407178 13 H 3.310726 3.947636 3.598882 3.745107 4.379398 14 C 2.729315 3.440264 2.200000 2.350071 2.656678 15 H 2.703210 3.065753 2.396475 2.964359 2.558178 16 H 3.355814 4.111514 2.394547 2.227905 2.607996 11 12 13 14 15 11 C 0.000000 12 H 1.100297 0.000000 13 H 1.099027 1.857388 0.000000 14 C 1.355603 2.145171 2.144108 0.000000 15 H 2.143715 3.115321 2.499578 1.099087 0.000000 16 H 2.144111 2.500453 3.114131 1.099578 1.858231 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385903 1.439800 0.520916 2 1 0 0.024872 1.037610 1.479064 3 1 0 0.242184 2.521902 0.394914 4 6 0 1.221664 0.744607 -0.295532 5 1 0 1.770878 1.260961 -1.099524 6 6 0 1.260198 -0.677817 -0.295658 7 1 0 1.836094 -1.163146 -1.101050 8 6 0 0.466566 -1.418080 0.521751 9 1 0 0.083336 -1.038917 1.480018 10 1 0 0.384426 -2.506530 0.393908 11 6 0 -1.511647 0.638135 -0.251506 12 1 0 -2.004034 1.193558 0.560721 13 1 0 -1.310764 1.219577 -1.162238 14 6 0 -1.468538 -0.716778 -0.255132 15 1 0 -1.226746 -1.278582 -1.168316 16 1 0 -1.925129 -1.305639 0.553471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3192221 3.7967769 2.4191483 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9822246624 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.107463395998 A.U. after 12 cycles Convg = 0.9007D-08 -V/T = 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000794493 -0.006469542 -0.020666883 2 1 0.000012834 -0.000105380 0.000063308 3 1 0.000099682 -0.000182469 0.000072326 4 6 -0.000081874 0.000882596 0.000151175 5 1 -0.000083594 0.000022439 -0.000096350 6 6 -0.000352934 -0.000208118 -0.000290383 7 1 0.000086675 0.000243767 -0.000077034 8 6 0.012631849 -0.010123200 -0.014579429 9 1 -0.000154015 0.000191428 -0.000208663 10 1 -0.000149483 0.000047376 -0.000008421 11 6 -0.000943329 0.006782922 0.019733383 12 1 0.000129094 -0.000373361 0.000022152 13 1 -0.000023011 -0.000186778 -0.000155364 14 6 -0.010476639 0.009415428 0.015787944 15 1 0.000003207 -0.000006818 0.000135632 16 1 0.000096030 0.000069710 0.000116607 ------------------------------------------------------------------- Cartesian Forces: Max 0.020666883 RMS 0.006174186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021845526 RMS 0.003756504 Search for a local minimum. Step number 28 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 25 24 26 27 28 DE= -9.13D-06 DEPred=-2.60D-05 R= 3.51D-01 Trust test= 3.51D-01 RLast= 3.33D-02 DXMaxT set to 1.50D+00 ITU= 0 1 0 -1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 0 ITU= -1 0 0 1 1 1 1 0 Eigenvalues --- 0.00531 0.01345 0.01408 0.01780 0.02198 Eigenvalues --- 0.02531 0.02995 0.03561 0.04376 0.04612 Eigenvalues --- 0.05396 0.07713 0.08973 0.10903 0.11661 Eigenvalues --- 0.14019 0.15257 0.15704 0.15902 0.16062 Eigenvalues --- 0.16429 0.16605 0.21335 0.22579 0.28599 Eigenvalues --- 0.32729 0.33305 0.33737 0.34393 0.35297 Eigenvalues --- 0.36410 0.36818 0.37308 0.38245 0.40256 Eigenvalues --- 0.44653 0.54848 0.56672 0.70736 0.78738 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 --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 RFO step: Lambda=-3.83773244D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53370 0.34620 0.12010 Iteration 1 RMS(Cart)= 0.00490394 RMS(Int)= 0.00000946 Iteration 2 RMS(Cart)= 0.00001285 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000337 Iteration 1 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07883 -0.00008 -0.00106 0.00084 -0.00023 2.07860 R2 2.07653 -0.00016 0.00023 -0.00043 -0.00020 2.07632 R3 2.56918 -0.00099 -0.00168 0.00089 -0.00078 2.56839 R4 4.15740 0.01806 0.00000 0.00000 0.00000 4.15740 R5 4.54086 0.00294 -0.00665 0.00023 -0.00643 4.53443 R6 2.08270 0.00005 0.00009 0.00015 0.00025 2.08294 R7 2.68898 -0.00030 0.00021 -0.00074 -0.00053 2.68845 R8 2.08372 -0.00024 -0.00073 0.00017 -0.00057 2.08316 R9 2.56752 0.00003 0.00016 0.00074 0.00090 2.56842 R10 2.07776 0.00025 0.00063 0.00007 0.00070 2.07846 R11 2.07682 -0.00014 -0.00038 -0.00017 -0.00054 2.07628 R12 4.15740 0.02185 0.00000 0.00000 0.00000 4.15740 R13 2.07926 -0.00011 -0.00092 -0.00020 -0.00112 2.07814 R14 2.07686 0.00010 0.00060 -0.00045 0.00016 2.07702 R15 2.56172 0.00223 0.00223 0.00083 0.00307 2.56479 R16 2.07697 0.00008 0.00036 -0.00022 0.00015 2.07712 R17 2.07790 0.00013 -0.00002 0.00004 0.00003 2.07793 A1 2.00092 0.00012 0.00140 0.00024 0.00164 2.00256 A2 2.13869 0.00011 0.00127 -0.00108 0.00019 2.13888 A3 1.18282 -0.00016 -0.00023 0.00021 -0.00002 1.18281 A4 2.11191 -0.00023 -0.00272 0.00113 -0.00159 2.11031 A5 1.54352 0.00016 0.00048 0.00002 0.00050 1.54402 A6 2.17604 0.00005 0.00098 -0.00135 -0.00036 2.17567 A7 2.10001 -0.00005 -0.00048 -0.00032 -0.00080 2.09921 A8 2.12687 -0.00005 0.00007 0.00079 0.00087 2.12774 A9 2.04292 0.00009 0.00074 -0.00059 0.00016 2.04308 A10 2.04226 0.00020 0.00049 0.00021 0.00070 2.04296 A11 2.12795 -0.00020 -0.00034 0.00040 0.00006 2.12801 A12 2.09983 -0.00002 -0.00001 -0.00065 -0.00066 2.09916 A13 2.14129 -0.00028 -0.00178 -0.00055 -0.00233 2.13896 A14 2.10980 0.00014 0.00037 0.00056 0.00093 2.11073 A15 2.00080 0.00015 0.00108 0.00029 0.00137 2.00216 A16 2.01136 0.00028 0.00089 0.00058 0.00148 2.01284 A17 2.11852 -0.00040 0.00064 -0.00079 -0.00014 2.11837 A18 2.11853 0.00010 -0.00077 -0.00026 -0.00101 2.11751 A19 1.15318 0.00744 0.00288 -0.00008 0.00279 1.15597 A20 2.11778 -0.00002 -0.00086 0.00006 -0.00079 2.11699 A21 2.11775 0.00005 0.00083 -0.00050 0.00033 2.11808 A22 2.01374 -0.00006 0.00001 -0.00001 0.00000 2.01374 D1 -2.85818 0.00009 0.00202 -0.00144 0.00057 -2.85761 D2 0.46369 0.00009 -0.00043 -0.00056 -0.00099 0.46270 D3 0.00124 0.00012 0.00202 -0.00018 0.00184 0.00308 D4 -2.96007 0.00012 -0.00042 0.00070 0.00028 -2.95979 D5 1.95867 0.00020 0.00097 -0.00028 0.00068 1.95936 D6 -1.00264 0.00020 -0.00148 0.00060 -0.00088 -1.00351 D7 -2.13412 0.00026 0.00317 0.00148 0.00465 -2.12947 D8 2.09827 0.00017 0.00179 0.00128 0.00307 2.10134 D9 -0.12569 0.00031 0.00447 0.00044 0.00492 -0.12078 D10 2.96577 0.00008 0.00221 -0.00070 0.00150 2.96727 D11 -0.00265 0.00020 0.00133 -0.00038 0.00095 -0.00171 D12 -0.00114 0.00009 -0.00004 0.00013 0.00009 -0.00106 D13 -2.96957 0.00021 -0.00091 0.00045 -0.00047 -2.97003 D14 -0.46093 -0.00005 -0.00281 0.00122 -0.00159 -0.46252 D15 2.96122 -0.00010 -0.00155 -0.00014 -0.00168 2.95954 D16 2.85943 0.00005 -0.00376 0.00147 -0.00230 2.85713 D17 -0.00161 0.00000 -0.00250 0.00011 -0.00239 -0.00400 D18 -1.47780 0.00038 0.00360 0.00035 0.00395 -1.47385 D19 1.94048 0.00043 0.00063 0.00220 0.00283 1.94331 D20 2.85281 -0.00011 -0.00031 -0.00306 -0.00336 2.84944 D21 0.00086 0.00006 -0.00024 -0.00120 -0.00144 -0.00057 D22 0.00485 -0.00007 -0.00373 -0.00122 -0.00495 -0.00011 D23 -2.84710 0.00009 -0.00366 0.00064 -0.00303 -2.85012 Item Value Threshold Converged? Maximum Force 0.002195 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.013951 0.001800 NO RMS Displacement 0.004905 0.001200 NO Predicted change in Energy=-9.608477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157852 2.249129 -0.438926 2 1 0 -0.414999 3.050187 -0.566840 3 1 0 -2.184628 2.525809 -0.715361 4 6 0 -0.807232 0.946992 -0.269352 5 1 0 -1.552947 0.147727 -0.410884 6 6 0 0.443676 0.572433 0.295371 7 1 0 0.579271 -0.490822 0.552857 8 6 0 1.357480 1.495998 0.694464 9 1 0 1.412568 2.502547 0.254528 10 1 0 2.239393 1.201639 1.279928 11 6 0 -1.076677 2.849757 1.675939 12 1 0 -1.263000 3.874520 1.323096 13 1 0 -1.973726 2.230283 1.815937 14 6 0 0.117628 2.493707 2.213458 15 1 0 0.225640 1.574318 2.806097 16 1 0 0.938819 3.218099 2.313476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099948 0.000000 3 H 1.098744 1.851652 0.000000 4 C 1.359136 2.160041 2.142151 0.000000 5 H 2.138404 3.121461 2.479314 1.102246 0.000000 6 C 2.432157 2.760434 3.427132 1.422664 2.160017 7 H 3.392427 3.844612 4.283407 2.160029 2.425468 8 C 2.859838 2.673589 3.949006 2.432350 3.392670 9 H 2.674352 2.077151 3.725727 2.760745 3.844766 10 H 3.948793 3.724712 5.030563 3.427395 4.283855 11 C 2.200000 2.346923 2.655337 2.734460 3.447119 12 H 2.399516 2.229459 2.612227 3.363635 4.120648 13 H 2.398002 2.963022 2.557203 2.712190 3.077795 14 C 2.953271 2.885034 3.725506 3.067905 3.896359 15 H 3.591600 3.737019 4.372115 3.304352 3.943031 16 H 3.593139 3.187042 4.405569 3.857152 4.801897 6 7 8 9 10 6 C 0.000000 7 H 1.102360 0.000000 8 C 1.359149 2.138484 0.000000 9 H 2.160037 3.121481 1.099873 0.000000 10 H 2.142394 2.479730 1.098720 1.851337 0.000000 11 C 3.066536 3.893963 2.953147 2.887440 3.724169 12 H 3.856519 4.800359 3.594365 3.191052 4.406009 13 H 3.302184 3.939235 3.590795 3.738865 4.369872 14 C 2.734348 3.446465 2.200000 2.348267 2.653829 15 H 2.712021 3.076840 2.397121 2.963261 2.554072 16 H 3.364143 4.121304 2.400439 2.230632 2.612628 11 12 13 14 15 11 C 0.000000 12 H 1.099707 0.000000 13 H 1.099110 1.857832 0.000000 14 C 1.357226 2.146048 2.145035 0.000000 15 H 2.144768 3.115489 2.499583 1.099165 0.000000 16 H 2.145776 2.501949 3.115484 1.099592 1.858310 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430032 1.428681 0.520626 2 1 0 0.054595 1.037895 1.477820 3 1 0 0.320986 2.514501 0.392791 4 6 0 1.244755 0.708030 -0.294322 5 1 0 1.811660 1.208053 -1.096532 6 6 0 1.240109 -0.714626 -0.295092 7 1 0 1.802986 -1.217399 -1.098577 8 6 0 0.422213 -1.431146 0.520340 9 1 0 0.050734 -1.039252 1.478538 10 1 0 0.305591 -2.516038 0.391525 11 6 0 -1.489286 0.682633 -0.253730 12 1 0 -1.963115 1.257432 0.555249 13 1 0 -1.265021 1.252480 -1.166431 14 6 0 -1.493614 -0.674585 -0.252463 15 1 0 -1.273005 -1.247089 -1.164458 16 1 0 -1.970664 -1.244504 0.557919 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3193151 3.7942493 2.4167470 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9658518045 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.107453953865 A.U. after 12 cycles Convg = 0.6575D-08 -V/T = 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000827195 -0.006058399 -0.020596216 2 1 0.000011526 -0.000028078 -0.000053710 3 1 0.000056138 0.000017376 0.000035585 4 6 0.000029988 0.000240627 0.000072167 5 1 -0.000032126 0.000003421 -0.000031497 6 6 0.000152928 0.000138349 0.000023243 7 1 0.000035169 0.000052305 -0.000008885 8 6 0.011942526 -0.009929369 -0.014734804 9 1 -0.000027944 0.000026384 -0.000051659 10 1 -0.000027380 -0.000009683 -0.000033655 11 6 0.000711424 0.005952469 0.020614505 12 1 0.000065460 -0.000049323 0.000013608 13 1 0.000022612 -0.000039615 -0.000009436 14 6 -0.012138932 0.009667166 0.014797682 15 1 0.000022833 0.000030445 -0.000014190 16 1 0.000002974 -0.000014073 -0.000022739 ------------------------------------------------------------------- Cartesian Forces: Max 0.020614505 RMS 0.006192633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021506079 RMS 0.003684092 Search for a local minimum. Step number 29 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 22 23 25 24 26 27 28 29 DE= -9.44D-06 DEPred=-9.61D-06 R= 9.83D-01 SS= 1.41D+00 RLast= 1.53D-02 DXNew= 2.5227D+00 4.5951D-02 Trust test= 9.83D-01 RLast= 1.53D-02 DXMaxT set to 1.50D+00 ITU= 1 0 1 0 -1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 0 -1 0 0 1 1 1 1 0 Eigenvalues --- 0.00609 0.01354 0.01414 0.01781 0.02202 Eigenvalues --- 0.02561 0.03049 0.03623 0.04440 0.04644 Eigenvalues --- 0.05418 0.08015 0.09317 0.10696 0.11804 Eigenvalues --- 0.14063 0.14491 0.15709 0.15807 0.16071 Eigenvalues --- 0.16317 0.16611 0.21580 0.22625 0.29195 Eigenvalues --- 0.32872 0.33252 0.33688 0.34648 0.34946 Eigenvalues --- 0.36458 0.36797 0.37128 0.38250 0.40291 Eigenvalues --- 0.46670 0.54554 0.56684 0.71872 0.77081 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 --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 RFO step: Lambda=-2.69212636D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79966 0.09245 0.07335 0.03454 Iteration 1 RMS(Cart)= 0.00102141 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000124 Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07860 -0.00001 -0.00022 0.00022 0.00000 2.07860 R2 2.07632 -0.00006 0.00010 -0.00023 -0.00013 2.07620 R3 2.56839 -0.00027 -0.00019 -0.00017 -0.00036 2.56803 R4 4.15740 0.01779 0.00000 0.00000 0.00000 4.15740 R5 4.53443 0.00315 -0.00036 0.00013 -0.00023 4.53420 R6 2.08294 0.00002 -0.00002 0.00010 0.00009 2.08303 R7 2.68845 -0.00003 0.00017 -0.00013 0.00004 2.68849 R8 2.08316 -0.00005 -0.00007 -0.00004 -0.00011 2.08305 R9 2.56842 -0.00026 -0.00014 -0.00028 -0.00042 2.56800 R10 2.07846 0.00004 0.00003 0.00015 0.00018 2.07864 R11 2.07628 -0.00004 0.00001 -0.00012 -0.00012 2.07616 R12 4.15740 0.02151 0.00000 0.00000 0.00000 4.15740 R13 2.07814 0.00019 -0.00002 -0.00015 -0.00017 2.07798 R14 2.07702 0.00000 0.00012 -0.00012 0.00000 2.07702 R15 2.56479 -0.00001 -0.00012 0.00015 0.00004 2.56482 R16 2.07712 -0.00003 0.00005 -0.00015 -0.00009 2.07703 R17 2.07793 -0.00001 -0.00001 -0.00003 -0.00005 2.07788 A1 2.00256 -0.00001 0.00004 -0.00007 -0.00004 2.00252 A2 2.13888 -0.00004 0.00028 -0.00039 -0.00011 2.13876 A3 1.18281 0.00007 -0.00005 0.00023 0.00018 1.18299 A4 2.11031 0.00007 -0.00037 0.00049 0.00013 2.11044 A5 1.54402 0.00011 0.00002 0.00006 0.00008 1.54409 A6 2.17567 -0.00024 0.00030 -0.00050 -0.00020 2.17548 A7 2.09921 0.00005 0.00003 -0.00016 -0.00013 2.09908 A8 2.12774 -0.00014 -0.00016 0.00027 0.00011 2.12785 A9 2.04308 0.00009 0.00015 0.00004 0.00019 2.04327 A10 2.04296 0.00009 0.00000 0.00029 0.00029 2.04325 A11 2.12801 -0.00009 -0.00012 -0.00002 -0.00014 2.12786 A12 2.09916 -0.00001 0.00012 -0.00030 -0.00017 2.09899 A13 2.13896 -0.00006 0.00000 -0.00047 -0.00047 2.13849 A14 2.11073 0.00000 -0.00008 0.00031 0.00023 2.11096 A15 2.00216 0.00004 0.00002 0.00021 0.00023 2.00240 A16 2.01284 0.00002 -0.00006 0.00054 0.00048 2.01332 A17 2.11837 0.00003 0.00021 -0.00033 -0.00012 2.11826 A18 2.11751 -0.00003 0.00000 -0.00009 -0.00009 2.11742 A19 1.15597 0.00722 0.00016 -0.00004 0.00010 1.15607 A20 2.11699 0.00004 -0.00007 0.00023 0.00016 2.11714 A21 2.11808 -0.00001 0.00013 -0.00013 0.00000 2.11808 A22 2.01374 -0.00002 0.00001 -0.00002 0.00000 2.01374 D1 -2.85761 0.00001 0.00027 0.00088 0.00115 -2.85646 D2 0.46270 0.00003 0.00016 -0.00016 0.00001 0.46271 D3 0.00308 0.00007 0.00004 0.00099 0.00104 0.00412 D4 -2.95979 0.00009 -0.00007 -0.00004 -0.00011 -2.95990 D5 1.95936 0.00008 -0.00001 0.00110 0.00109 1.96045 D6 -1.00351 0.00010 -0.00011 0.00006 -0.00005 -1.00357 D7 -2.12947 -0.00001 -0.00029 -0.00137 -0.00166 -2.13113 D8 2.10134 0.00007 -0.00033 -0.00121 -0.00154 2.09980 D9 -0.12078 0.00000 -0.00002 -0.00165 -0.00167 -0.12245 D10 2.96727 0.00002 0.00013 0.00079 0.00092 2.96819 D11 -0.00171 0.00007 0.00008 0.00101 0.00108 -0.00062 D12 -0.00106 0.00005 0.00003 -0.00019 -0.00016 -0.00121 D13 -2.97003 0.00009 -0.00002 0.00002 0.00000 -2.97003 D14 -0.46252 -0.00003 -0.00030 0.00015 -0.00016 -0.46268 D15 2.95954 0.00000 -0.00002 -0.00012 -0.00014 2.95940 D16 2.85713 0.00001 -0.00035 0.00031 -0.00003 2.85710 D17 -0.00400 0.00004 -0.00006 0.00005 -0.00002 -0.00402 D18 -1.47385 -0.00007 0.00016 0.00041 0.00057 -1.47328 D19 1.94331 -0.00016 -0.00045 -0.00003 -0.00048 1.94284 D20 2.84944 0.00005 0.00062 0.00108 0.00170 2.85114 D21 -0.00057 0.00003 0.00029 0.00077 0.00106 0.00049 D22 -0.00011 -0.00005 -0.00002 0.00052 0.00050 0.00039 D23 -2.85012 -0.00007 -0.00034 0.00020 -0.00014 -2.85026 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.002888 0.001800 NO RMS Displacement 0.001022 0.001200 YES Predicted change in Energy=-4.018740D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157854 2.248901 -0.438716 2 1 0 -0.414970 3.049757 -0.567703 3 1 0 -2.184696 2.525551 -0.714672 4 6 0 -0.807216 0.947046 -0.268549 5 1 0 -1.552933 0.147723 -0.410098 6 6 0 0.444067 0.572655 0.295506 7 1 0 0.580315 -0.490498 0.552820 8 6 0 1.357513 1.496342 0.694380 9 1 0 1.411686 2.502957 0.254240 10 1 0 2.239767 1.202467 1.279458 11 6 0 -1.076771 2.850294 1.675937 12 1 0 -1.261610 3.875040 1.322533 13 1 0 -1.974333 2.231463 1.815480 14 6 0 0.117102 2.492978 2.213622 15 1 0 0.224434 1.573075 2.805494 16 1 0 0.938915 3.216571 2.314053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099948 0.000000 3 H 1.098677 1.851573 0.000000 4 C 1.358945 2.159802 2.141998 0.000000 5 H 2.138190 3.121154 2.479104 1.102291 0.000000 6 C 2.432084 2.760273 3.427048 1.422686 2.160197 7 H 3.392445 3.844420 4.283500 2.160190 2.425960 8 C 2.859603 2.673509 3.948664 2.432080 3.392542 9 H 2.673438 2.076356 3.724683 2.760017 3.844143 10 H 3.948541 3.724528 5.030207 3.427196 4.283883 11 C 2.200000 2.347697 2.654800 2.734235 3.447051 12 H 2.399393 2.229547 2.612166 3.363207 4.120652 13 H 2.397570 2.963238 2.555858 2.712023 3.077783 14 C 2.952961 2.885978 3.724814 3.066830 3.895272 15 H 3.590593 3.737363 4.370662 3.302417 3.940900 16 H 3.593127 3.188314 4.405409 3.856106 4.800847 6 7 8 9 10 6 C 0.000000 7 H 1.102301 0.000000 8 C 1.358927 2.138132 0.000000 9 H 2.159642 3.121073 1.099969 0.000000 10 H 2.142280 2.479499 1.098658 1.851503 0.000000 11 C 3.066949 3.894639 2.953368 2.886916 3.724507 12 H 3.856146 4.800319 3.593409 3.189102 4.405013 13 H 3.303123 3.940762 3.591444 3.738490 4.370902 14 C 2.733809 3.445861 2.200000 2.348452 2.654013 15 H 2.710925 3.075634 2.397198 2.963637 2.554937 16 H 3.362989 4.119817 2.399532 2.230603 2.611363 11 12 13 14 15 11 C 0.000000 12 H 1.099619 0.000000 13 H 1.099109 1.858040 0.000000 14 C 1.357245 2.145922 2.144996 0.000000 15 H 2.144836 3.115533 2.499635 1.099116 0.000000 16 H 2.145772 2.501800 3.115449 1.099567 1.858245 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425630 1.429913 0.520449 2 1 0 0.052491 1.038210 1.478166 3 1 0 0.312750 2.515244 0.392367 4 6 0 1.241937 0.711755 -0.294795 5 1 0 1.807177 1.213635 -1.097083 6 6 0 1.242266 -0.710932 -0.294980 7 1 0 1.806776 -1.212324 -1.098100 8 6 0 0.426818 -1.429690 0.520564 9 1 0 0.054206 -1.038145 1.478575 10 1 0 0.313645 -2.514963 0.392406 11 6 0 -1.491772 0.678116 -0.253096 12 1 0 -1.966749 1.250255 0.556977 13 1 0 -1.269640 1.249535 -1.165334 14 6 0 -1.491037 -0.679129 -0.253059 15 1 0 -1.267891 -1.250099 -1.165339 16 1 0 -1.965817 -1.251545 0.556861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3195018 3.7949731 2.4172103 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9716472603 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.107453633623 A.U. after 11 cycles Convg = 0.3325D-08 -V/T = 1.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000854752 -0.005879475 -0.020638187 2 1 0.000004523 -0.000000942 -0.000014937 3 1 0.000008869 0.000028370 0.000010575 4 6 0.000043402 -0.000020016 -0.000031939 5 1 -0.000009350 0.000005213 0.000019095 6 6 -0.000009335 -0.000032794 -0.000006699 7 1 0.000002486 -0.000000472 -0.000010111 8 6 0.012110535 -0.009689081 -0.014770084 9 1 0.000007464 0.000001185 0.000003071 10 1 0.000003798 -0.000010131 -0.000015621 11 6 0.000822215 0.005858162 0.020612313 12 1 0.000023132 0.000002438 0.000032609 13 1 0.000009715 -0.000010438 0.000002222 14 6 -0.012178191 0.009718098 0.014787002 15 1 0.000005383 0.000018356 0.000022622 16 1 0.000010105 0.000011527 -0.000001931 ------------------------------------------------------------------- Cartesian Forces: Max 0.020638187 RMS 0.006193425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021569002 RMS 0.003693923 Search for a local minimum. Step number 30 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 21 22 23 25 24 26 27 28 29 30 DE= -3.20D-07 DEPred=-4.02D-07 R= 7.97D-01 Trust test= 7.97D-01 RLast= 4.46D-03 DXMaxT set to 1.50D+00 ITU= 0 1 0 1 0 -1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 0 -1 0 0 1 1 1 1 0 Eigenvalues --- 0.00600 0.01385 0.01624 0.01771 0.02193 Eigenvalues --- 0.02519 0.02992 0.03577 0.04451 0.04664 Eigenvalues --- 0.05539 0.08096 0.09683 0.09844 0.11891 Eigenvalues --- 0.13637 0.14104 0.15715 0.15824 0.16102 Eigenvalues --- 0.16390 0.16631 0.21769 0.23051 0.29277 Eigenvalues --- 0.32895 0.33212 0.33687 0.34658 0.34834 Eigenvalues --- 0.36451 0.36799 0.37066 0.38258 0.40471 Eigenvalues --- 0.49030 0.53437 0.56537 0.71981 0.83730 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 --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.67953383D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95479 0.09272 -0.02145 -0.02019 -0.00586 Iteration 1 RMS(Cart)= 0.00026896 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000092 Iteration 1 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07860 0.00000 0.00005 -0.00003 0.00002 2.07862 R2 2.07620 0.00000 -0.00002 -0.00005 -0.00006 2.07614 R3 2.56803 -0.00002 0.00008 -0.00007 0.00001 2.56804 R4 4.15740 0.01784 0.00000 0.00000 0.00000 4.15740 R5 4.53420 0.00314 0.00006 0.00043 0.00049 4.53469 R6 2.08303 0.00000 0.00000 0.00001 0.00001 2.08304 R7 2.68849 -0.00001 -0.00004 0.00004 0.00000 2.68849 R8 2.08305 0.00000 0.00002 -0.00003 -0.00001 2.08304 R9 2.56800 0.00006 0.00005 -0.00001 0.00005 2.56805 R10 2.07864 0.00000 -0.00001 0.00002 0.00001 2.07865 R11 2.07616 0.00000 0.00000 -0.00002 -0.00002 2.07614 R12 4.15740 0.02157 0.00000 0.00000 0.00000 4.15740 R13 2.07798 0.00023 0.00000 0.00001 0.00001 2.07799 R14 2.07702 0.00000 -0.00002 0.00000 -0.00003 2.07699 R15 2.56482 -0.00003 0.00002 -0.00007 -0.00005 2.56477 R16 2.07703 0.00000 -0.00001 0.00004 0.00003 2.07706 R17 2.07788 0.00001 0.00000 0.00004 0.00004 2.07792 A1 2.00252 -0.00002 0.00001 -0.00018 -0.00017 2.00234 A2 2.13876 0.00000 -0.00005 -0.00001 -0.00007 2.13870 A3 1.18299 0.00000 0.00000 0.00007 0.00008 1.18306 A4 2.11044 0.00004 0.00006 0.00017 0.00023 2.11067 A5 1.54409 0.00013 -0.00001 -0.00015 -0.00016 1.54394 A6 2.17548 -0.00021 -0.00006 0.00007 0.00001 2.17549 A7 2.09908 0.00007 -0.00001 -0.00011 -0.00011 2.09896 A8 2.12785 -0.00012 0.00003 0.00009 0.00012 2.12797 A9 2.04327 0.00004 -0.00004 -0.00003 -0.00007 2.04320 A10 2.04325 0.00003 0.00000 0.00003 0.00002 2.04328 A11 2.12786 -0.00006 0.00002 0.00004 0.00007 2.12793 A12 2.09899 0.00002 -0.00002 -0.00005 -0.00007 2.09892 A13 2.13849 0.00002 0.00000 -0.00004 -0.00004 2.13844 A14 2.11096 -0.00002 0.00002 0.00005 0.00006 2.11103 A15 2.00240 0.00000 0.00000 -0.00011 -0.00011 2.00229 A16 2.01332 0.00002 0.00000 0.00013 0.00013 2.01346 A17 2.11826 -0.00002 -0.00003 -0.00015 -0.00018 2.11808 A18 2.11742 0.00001 0.00000 -0.00004 -0.00004 2.11738 A19 1.15607 0.00724 -0.00003 -0.00018 -0.00021 1.15586 A20 2.11714 0.00002 0.00000 0.00004 0.00004 2.11718 A21 2.11808 -0.00001 -0.00003 -0.00002 -0.00005 2.11803 A22 2.01374 -0.00001 0.00000 -0.00003 -0.00002 2.01371 D1 -2.85646 -0.00001 -0.00015 0.00016 0.00001 -2.85645 D2 0.46271 0.00004 -0.00002 0.00046 0.00044 0.46315 D3 0.00412 0.00006 -0.00008 0.00002 -0.00006 0.00406 D4 -2.95990 0.00012 0.00005 0.00032 0.00037 -2.95952 D5 1.96045 0.00010 -0.00008 0.00002 -0.00006 1.96039 D6 -1.00357 0.00016 0.00005 0.00032 0.00037 -1.00319 D7 -2.13113 0.00003 0.00011 -0.00034 -0.00024 -2.13137 D8 2.09980 0.00012 0.00010 -0.00020 -0.00010 2.09970 D9 -0.12245 0.00006 0.00005 -0.00032 -0.00027 -0.12272 D10 2.96819 0.00002 -0.00010 0.00030 0.00020 2.96839 D11 -0.00062 0.00007 -0.00008 0.00015 0.00006 -0.00056 D12 -0.00121 0.00007 0.00002 0.00060 0.00062 -0.00059 D13 -2.97003 0.00013 0.00004 0.00045 0.00049 -2.96954 D14 -0.46268 -0.00003 0.00009 -0.00037 -0.00028 -0.46295 D15 2.95940 -0.00001 0.00001 0.00010 0.00012 2.95951 D16 2.85710 0.00003 0.00011 -0.00054 -0.00043 2.85667 D17 -0.00402 0.00004 0.00003 -0.00007 -0.00003 -0.00405 D18 -1.47328 -0.00007 -0.00002 0.00006 0.00004 -1.47324 D19 1.94284 -0.00012 0.00012 0.00027 0.00039 1.94322 D20 2.85114 0.00000 -0.00022 -0.00054 -0.00075 2.85039 D21 0.00049 0.00002 -0.00009 -0.00048 -0.00058 -0.00009 D22 0.00039 -0.00005 -0.00007 -0.00034 -0.00041 -0.00002 D23 -2.85026 -0.00003 0.00005 -0.00029 -0.00024 -2.85050 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000893 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-6.379689D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0999 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0987 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3589 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2 -DE/DX = 0.0178 ! ! R5 R(1,12) 2.3994 -DE/DX = 0.0031 ! ! R6 R(4,5) 1.1023 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4227 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1023 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3589 -DE/DX = 0.0001 ! ! R10 R(8,9) 1.1 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0987 -DE/DX = 0.0 ! ! R12 R(8,14) 2.2 -DE/DX = 0.0216 ! ! R13 R(11,12) 1.0996 -DE/DX = 0.0002 ! ! R14 R(11,13) 1.0991 -DE/DX = 0.0 ! ! R15 R(11,14) 1.3572 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0991 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7358 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.5421 -DE/DX = 0.0 ! ! A3 A(2,1,12) 67.7802 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9191 -DE/DX = 0.0 ! ! A5 A(3,1,12) 88.4701 -DE/DX = 0.0001 ! ! A6 A(4,1,12) 124.6456 -DE/DX = -0.0002 ! ! A7 A(1,4,5) 120.2682 -DE/DX = 0.0001 ! ! A8 A(1,4,6) 121.9166 -DE/DX = -0.0001 ! ! A9 A(5,4,6) 117.0709 -DE/DX = 0.0 ! ! A10 A(4,6,7) 117.0696 -DE/DX = 0.0 ! ! A11 A(4,6,8) 121.9176 -DE/DX = -0.0001 ! ! A12 A(7,6,8) 120.2634 -DE/DX = 0.0 ! ! A13 A(6,8,9) 122.5262 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9493 -DE/DX = 0.0 ! ! A15 A(9,8,10) 114.7289 -DE/DX = 0.0 ! ! A16 A(12,11,13) 115.355 -DE/DX = 0.0 ! ! A17 A(12,11,14) 121.3672 -DE/DX = 0.0 ! ! A18 A(13,11,14) 121.3192 -DE/DX = 0.0 ! ! A19 A(1,12,11) 66.2379 -DE/DX = 0.0072 ! ! A20 A(11,14,15) 121.3034 -DE/DX = 0.0 ! ! A21 A(11,14,16) 121.357 -DE/DX = 0.0 ! ! A22 A(15,14,16) 115.3788 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -163.663 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 26.5114 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2359 -DE/DX = 0.0001 ! ! D4 D(3,1,4,6) -169.5897 -DE/DX = 0.0001 ! ! D5 D(12,1,4,5) 112.3255 -DE/DX = 0.0001 ! ! D6 D(12,1,4,6) -57.5001 -DE/DX = 0.0002 ! ! D7 D(2,1,12,11) -122.1048 -DE/DX = 0.0 ! ! D8 D(3,1,12,11) 120.3097 -DE/DX = 0.0001 ! ! D9 D(4,1,12,11) -7.0158 -DE/DX = 0.0001 ! ! D10 D(1,4,6,7) 170.065 -DE/DX = 0.0 ! ! D11 D(1,4,6,8) -0.0356 -DE/DX = 0.0001 ! ! D12 D(5,4,6,7) -0.0695 -DE/DX = 0.0001 ! ! D13 D(5,4,6,8) -170.1702 -DE/DX = 0.0001 ! ! D14 D(4,6,8,9) -26.5094 -DE/DX = 0.0 ! ! D15 D(4,6,8,10) 169.5609 -DE/DX = 0.0 ! ! D16 D(7,6,8,9) 163.6997 -DE/DX = 0.0 ! ! D17 D(7,6,8,10) -0.2301 -DE/DX = 0.0 ! ! D18 D(13,11,12,1) -84.4127 -DE/DX = -0.0001 ! ! D19 D(14,11,12,1) 111.3163 -DE/DX = -0.0001 ! ! D20 D(12,11,14,15) 163.3583 -DE/DX = 0.0 ! ! D21 D(12,11,14,16) 0.028 -DE/DX = 0.0 ! ! D22 D(13,11,14,15) 0.0223 -DE/DX = 0.0 ! ! D23 D(13,11,14,16) -163.308 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157854 2.248901 -0.438716 2 1 0 -0.414970 3.049757 -0.567703 3 1 0 -2.184696 2.525551 -0.714672 4 6 0 -0.807216 0.947046 -0.268549 5 1 0 -1.552933 0.147723 -0.410098 6 6 0 0.444067 0.572655 0.295506 7 1 0 0.580315 -0.490498 0.552820 8 6 0 1.357513 1.496342 0.694380 9 1 0 1.411686 2.502957 0.254240 10 1 0 2.239767 1.202467 1.279458 11 6 0 -1.076771 2.850294 1.675937 12 1 0 -1.261610 3.875040 1.322533 13 1 0 -1.974333 2.231463 1.815480 14 6 0 0.117102 2.492978 2.213622 15 1 0 0.224434 1.573075 2.805494 16 1 0 0.938915 3.216571 2.314053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099948 0.000000 3 H 1.098677 1.851573 0.000000 4 C 1.358945 2.159802 2.141998 0.000000 5 H 2.138190 3.121154 2.479104 1.102291 0.000000 6 C 2.432084 2.760273 3.427048 1.422686 2.160197 7 H 3.392445 3.844420 4.283500 2.160190 2.425960 8 C 2.859603 2.673509 3.948664 2.432080 3.392542 9 H 2.673438 2.076356 3.724683 2.760017 3.844143 10 H 3.948541 3.724528 5.030207 3.427196 4.283883 11 C 2.200000 2.347697 2.654800 2.734235 3.447051 12 H 2.399393 2.229547 2.612166 3.363207 4.120652 13 H 2.397570 2.963238 2.555858 2.712023 3.077783 14 C 2.952961 2.885978 3.724814 3.066830 3.895272 15 H 3.590593 3.737363 4.370662 3.302417 3.940900 16 H 3.593127 3.188314 4.405409 3.856106 4.800847 6 7 8 9 10 6 C 0.000000 7 H 1.102301 0.000000 8 C 1.358927 2.138132 0.000000 9 H 2.159642 3.121073 1.099969 0.000000 10 H 2.142280 2.479499 1.098658 1.851503 0.000000 11 C 3.066949 3.894639 2.953368 2.886916 3.724507 12 H 3.856146 4.800319 3.593409 3.189102 4.405013 13 H 3.303123 3.940762 3.591444 3.738490 4.370902 14 C 2.733809 3.445861 2.200000 2.348452 2.654013 15 H 2.710925 3.075634 2.397198 2.963637 2.554937 16 H 3.362989 4.119817 2.399532 2.230603 2.611363 11 12 13 14 15 11 C 0.000000 12 H 1.099619 0.000000 13 H 1.099109 1.858040 0.000000 14 C 1.357245 2.145922 2.144996 0.000000 15 H 2.144836 3.115533 2.499635 1.099116 0.000000 16 H 2.145772 2.501800 3.115449 1.099567 1.858245 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425630 1.429913 0.520449 2 1 0 0.052491 1.038210 1.478166 3 1 0 0.312750 2.515244 0.392367 4 6 0 1.241937 0.711755 -0.294795 5 1 0 1.807177 1.213635 -1.097083 6 6 0 1.242266 -0.710932 -0.294980 7 1 0 1.806776 -1.212324 -1.098100 8 6 0 0.426818 -1.429690 0.520564 9 1 0 0.054206 -1.038145 1.478575 10 1 0 0.313645 -2.514963 0.392406 11 6 0 -1.491772 0.678116 -0.253096 12 1 0 -1.966749 1.250255 0.556977 13 1 0 -1.269640 1.249535 -1.165334 14 6 0 -1.491037 -0.679129 -0.253059 15 1 0 -1.267891 -1.250099 -1.165339 16 1 0 -1.965817 -1.251545 0.556861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3195018 3.7949731 2.4172103 ********************************************************************** 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) Virtual (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 -- -1.36493 -1.17898 -1.11580 -0.88814 -0.80712 Alpha occ. eigenvalues -- -0.68739 -0.62040 -0.58472 -0.53731 -0.51325 Alpha occ. eigenvalues -- -0.50274 -0.46201 -0.45513 -0.43832 -0.42432 Alpha occ. eigenvalues -- -0.33278 -0.32736 Alpha virt. eigenvalues -- 0.02105 0.04185 0.10182 0.15065 0.15443 Alpha virt. eigenvalues -- 0.15580 0.16172 0.16757 0.16921 0.18908 Alpha virt. eigenvalues -- 0.19080 0.19142 0.20779 0.20782 0.21365 Alpha virt. eigenvalues -- 0.21645 0.22295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.176990 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.886882 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.894309 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.160001 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878415 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.159995 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878429 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.176955 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.886927 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.894272 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.221310 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.893266 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.888851 0.000000 0.000000 0.000000 14 C 0.000000 4.221323 0.000000 0.000000 15 H 0.000000 0.000000 0.888847 0.000000 16 H 0.000000 0.000000 0.000000 0.893228 Mulliken atomic charges: 1 1 C -0.176990 2 H 0.113118 3 H 0.105691 4 C -0.160001 5 H 0.121585 6 C -0.159995 7 H 0.121571 8 C -0.176955 9 H 0.113073 10 H 0.105728 11 C -0.221310 12 H 0.106734 13 H 0.111149 14 C -0.221323 15 H 0.111153 16 H 0.106772 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041819 4 C -0.038416 6 C -0.038424 8 C 0.041846 11 C -0.003427 14 C -0.003398 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3897 Y= -0.0002 Z= 0.1425 Tot= 0.4150 N-N= 1.419716472603D+02 E-N=-2.398473067371D+02 KE=-2.139966431541D+01 1|1|UNPC-CHWS-100|FOpt|RAM1|ZDO|C6H10|SL2810|07-Dec-2012|0||# opt=modr edundant am1 geom=connectivity||Title Card Required||0,1|C,-1.15785444 97,2.2489013356,-0.4387155639|H,-0.4149702182,3.0497572153,-0.56770268 48|H,-2.1846962119,2.5255510601,-0.7146718339|C,-0.807216499,0.9470460 467,-0.268549283|H,-1.5529325821,0.1477227701,-0.4100978905|C,0.444066 5394,0.5726553908,0.2955061307|H,0.5803148366,-0.4904976018,0.55281975 27|C,1.3575132286,1.4963417748,0.6943802508|H,1.4116858701,2.502956992 4,0.2542397934|H,2.2397666924,1.2024672443,1.2794584256|C,-1.076771019 2,2.8502943005,1.6759366138|H,-1.2616103049,3.8750397179,1.3225327385| H,-1.974332919,2.2314633326,1.8154802867|C,0.1171019919,2.4929783727,2 .2136218577|H,0.2244335792,1.5730747939,2.8054940055|H,0.9389145258,3. 2165705142,2.3140533904||Version=EM64W-G09RevC.01|State=1-A|HF=0.10745 36|RMSD=3.325e-009|RMSF=6.193e-003|Dipole=0.0080907,0.1435004,0.077421 6|PG=C01 [X(C6H10)]||@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 15:00:56 2012.